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 3bpx_1_B DATA FIRST_RESID 4 DATA SEQUENCE DIPLKGLLSI ILRSHRVFIG RELGHLNLTD AQVACLLRIH REPGIKQDEL DATA SEQUENCE ATFFHVDKGT IARTLRRLEE SGFIEREQDP ENRRRYILEV TRRGEEIIPL DATA SEQUENCE ILKVEERWED LLFRDFTEDE RKLFRKMCRR LAEEAVRM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.310 176.300 0.016 0.000 2.045 4 D CA 0.000 54.009 54.000 0.015 0.000 0.868 4 D CB 0.000 40.810 40.800 0.017 0.000 0.688 5 I N 1.663 122.243 120.570 0.017 0.000 2.710 5 I HA 0.117 4.288 4.170 0.001 0.000 0.286 5 I C -2.051 174.079 176.117 0.022 0.000 1.181 5 I CA -0.782 60.529 61.300 0.019 0.000 1.430 5 I CB 0.591 38.603 38.000 0.020 0.000 1.367 5 I HN 0.099 nan 8.210 nan 0.000 0.577 6 P HA -0.020 nan 4.420 nan 0.000 0.269 6 P C 0.438 177.754 177.300 0.028 0.000 1.215 6 P CA -0.375 62.738 63.100 0.022 0.000 0.780 6 P CB 0.641 32.352 31.700 0.018 0.000 0.898 7 L N 2.742 123.983 121.223 0.031 0.000 2.021 7 L HA -0.232 4.108 4.340 0.001 0.000 0.215 7 L C 2.108 179.003 176.870 0.040 0.000 1.074 7 L CA 1.973 56.837 54.840 0.040 0.000 0.760 7 L CB -0.751 41.331 42.059 0.038 0.000 0.889 7 L HN 0.325 nan 8.230 nan 0.000 0.433 8 K N -0.288 120.130 120.400 0.030 0.000 2.160 8 K HA -0.169 4.151 4.320 0.001 0.000 0.206 8 K C 1.917 178.534 176.600 0.029 0.000 1.047 8 K CA 1.509 57.812 56.287 0.027 0.000 0.930 8 K CB -0.712 31.799 32.500 0.019 0.000 0.720 8 K HN 0.565 nan 8.250 nan 0.000 0.450 9 G N 1.355 110.171 108.800 0.027 0.000 2.402 9 G HA2 -0.190 3.770 3.960 0.001 0.000 0.216 9 G HA3 -0.190 3.770 3.960 0.001 0.000 0.216 9 G C 1.725 176.644 174.900 0.031 0.000 1.162 9 G CA 0.584 45.700 45.100 0.026 0.000 0.777 9 G HN 0.268 nan 8.290 nan 0.000 0.539 10 L N -0.132 121.114 121.223 0.039 0.000 2.056 10 L HA 0.032 4.372 4.340 0.001 0.000 0.207 10 L C 2.845 179.749 176.870 0.057 0.000 1.078 10 L CA 0.523 55.390 54.840 0.045 0.000 0.749 10 L CB -0.409 41.684 42.059 0.057 0.000 0.901 10 L HN 0.174 nan 8.230 nan 0.000 0.433 11 L N -1.226 120.037 121.223 0.066 0.000 2.093 11 L HA -0.153 4.188 4.340 0.001 0.000 0.208 11 L C 2.816 179.720 176.870 0.057 0.000 1.085 11 L CA 0.962 55.849 54.840 0.078 0.000 0.755 11 L CB -0.556 41.545 42.059 0.070 0.000 0.904 11 L HN 0.192 nan 8.230 nan 0.000 0.435 12 S N 0.333 116.057 115.700 0.039 0.000 2.368 12 S HA -0.134 4.337 4.470 0.001 0.000 0.225 12 S C 2.020 176.640 174.600 0.033 0.000 1.030 12 S CA 1.106 59.322 58.200 0.027 0.000 0.999 12 S CB -0.189 63.023 63.200 0.020 0.000 0.844 12 S HN 0.272 nan 8.310 nan 0.000 0.459 13 I N 1.220 121.813 120.570 0.037 0.000 2.163 13 I HA -0.216 3.954 4.170 0.001 0.000 0.243 13 I C 2.164 178.318 176.117 0.062 0.000 1.085 13 I CA 1.431 62.755 61.300 0.039 0.000 1.347 13 I CB -0.398 37.619 38.000 0.028 0.000 1.044 13 I HN 0.345 nan 8.210 nan 0.000 0.408 14 I N 0.012 120.626 120.570 0.074 0.000 2.127 14 I HA -0.314 3.856 4.170 0.001 0.000 0.241 14 I C 2.507 178.752 176.117 0.213 0.000 1.075 14 I CA 1.269 62.651 61.300 0.137 0.000 1.334 14 I CB -0.405 37.663 38.000 0.113 0.000 1.040 14 I HN 0.235 nan 8.210 nan 0.000 0.405 15 L N 1.049 122.336 121.223 0.107 0.000 2.127 15 L HA -0.192 4.148 4.340 0.001 0.000 0.211 15 L C 2.554 179.411 176.870 -0.021 0.000 1.089 15 L CA 1.694 56.528 54.840 -0.010 0.000 0.757 15 L CB -0.771 41.264 42.059 -0.041 0.000 0.899 15 L HN 0.097 nan 8.230 nan 0.000 0.434 16 R N -0.800 119.717 120.500 0.028 0.000 2.096 16 R HA -0.146 4.194 4.340 0.001 0.000 0.235 16 R C 2.394 178.722 176.300 0.047 0.000 1.127 16 R CA 1.462 57.578 56.100 0.026 0.000 0.968 16 R CB -0.201 30.118 30.300 0.032 0.000 0.861 16 R HN 0.678 nan 8.270 nan 0.000 0.440 17 S N -0.508 115.259 115.700 0.112 0.000 2.428 17 S HA -0.174 4.296 4.470 0.001 0.000 0.230 17 S C 1.966 176.629 174.600 0.106 0.000 1.014 17 S CA 0.970 59.281 58.200 0.184 0.000 0.957 17 S CB -0.427 62.957 63.200 0.306 0.000 0.784 17 S HN 0.489 nan 8.310 nan 0.000 0.499 18 H N 2.117 120.984 119.070 -0.339 0.000 2.363 18 H HA 0.118 4.675 4.556 0.001 0.000 0.301 18 H C 2.366 177.472 175.328 -0.371 0.000 1.074 18 H CA 1.606 57.069 56.048 -0.974 0.000 1.354 18 H CB -0.285 28.512 29.762 -1.610 0.000 1.397 18 H HN 0.484 nan 8.280 nan 0.000 0.516 19 R N 0.373 120.836 120.500 -0.061 0.000 2.081 19 R HA -0.074 4.266 4.340 0.001 0.000 0.235 19 R C 2.359 178.628 176.300 -0.051 0.000 1.131 19 R CA 1.440 57.524 56.100 -0.027 0.000 0.960 19 R CB -0.100 30.196 30.300 -0.007 0.000 0.856 19 R HN 0.152 nan 8.270 nan 0.000 0.436 20 V N 0.565 120.473 119.914 -0.010 0.000 2.427 20 V HA -0.190 3.930 4.120 0.001 0.000 0.248 20 V C 1.940 178.056 176.094 0.036 0.000 1.051 20 V CA 1.601 63.913 62.300 0.021 0.000 1.048 20 V CB -0.618 31.241 31.823 0.060 0.000 0.666 20 V HN 0.303 nan 8.190 nan 0.000 0.456 21 F N 0.371 120.249 119.950 -0.120 0.000 2.146 21 F HA -0.152 4.375 4.527 0.000 0.000 0.298 21 F C 2.198 177.906 175.800 -0.153 0.000 1.096 21 F CA 1.450 59.388 58.000 -0.102 0.000 1.275 21 F CB -0.148 38.815 39.000 -0.061 0.000 1.008 21 F HN 0.017 nan 8.300 nan 0.000 0.480 22 I N 0.597 121.023 120.570 -0.241 0.000 2.226 22 I HA -0.220 3.951 4.170 0.001 0.000 0.245 22 I C 2.805 178.796 176.117 -0.211 0.000 1.100 22 I CA 1.551 62.684 61.300 -0.278 0.000 1.374 22 I CB -2.217 35.639 38.000 -0.239 0.000 1.057 22 I HN 0.277 nan 8.210 nan 0.000 0.413 23 G N 0.702 109.415 108.800 -0.145 0.000 2.440 23 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 23 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 23 G C 1.926 176.765 174.900 -0.102 0.000 1.154 23 G CA 0.519 45.562 45.100 -0.097 0.000 0.767 23 G HN 0.328 nan 8.290 nan 0.000 0.552 24 R N 0.022 120.433 120.500 -0.148 0.000 2.075 24 R HA 0.018 4.359 4.340 0.001 0.000 0.232 24 R C 2.441 178.631 176.300 -0.185 0.000 1.126 24 R CA 1.248 57.258 56.100 -0.150 0.000 0.963 24 R CB -0.099 30.103 30.300 -0.163 0.000 0.858 24 R HN 0.284 nan 8.270 nan 0.000 0.435 25 E N 0.091 120.089 120.200 -0.336 0.000 2.250 25 E HA -0.008 4.343 4.350 0.001 0.000 0.192 25 E C 1.373 177.943 176.600 -0.050 0.000 0.986 25 E CA 0.821 57.054 56.400 -0.278 0.000 0.849 25 E CB 0.459 29.829 29.700 -0.550 0.000 0.797 25 E HN 0.336 nan 8.360 nan 0.000 0.482 26 L N -0.793 120.377 121.223 -0.088 0.000 3.259 26 L HA 0.296 4.637 4.340 0.001 0.000 0.292 26 L C 1.868 178.631 176.870 -0.178 0.000 1.219 26 L CA 0.040 54.795 54.840 -0.141 0.000 1.035 26 L CB 0.690 42.643 42.059 -0.177 0.000 1.424 26 L HN 0.021 nan 8.230 nan 0.000 0.603 27 G N 0.624 109.395 108.800 -0.049 0.000 2.462 27 G HA2 -0.283 3.677 3.960 0.001 0.000 0.220 27 G HA3 -0.283 3.677 3.960 0.001 0.000 0.220 27 G C 1.394 176.281 174.900 -0.021 0.000 1.121 27 G CA 1.086 46.165 45.100 -0.035 0.000 0.758 27 G HN 0.620 nan 8.290 nan 0.000 0.559 28 H N 0.047 119.098 119.070 -0.031 0.000 2.545 28 H HA 0.112 4.668 4.556 0.001 0.000 0.282 28 H C 1.701 177.041 175.328 0.020 0.000 1.020 28 H CA 0.525 56.566 56.048 -0.012 0.000 1.243 28 H CB -0.355 29.396 29.762 -0.019 0.000 1.377 28 H HN 0.374 nan 8.280 nan 0.000 0.581 29 L N 0.569 121.537 121.223 -0.425 0.000 2.667 29 L HA 0.098 4.438 4.340 0.001 0.000 0.232 29 L C 0.067 176.936 176.870 -0.002 0.000 1.138 29 L CA -0.156 54.576 54.840 -0.181 0.000 0.921 29 L CB -0.070 41.846 42.059 -0.238 0.000 1.180 29 L HN 0.087 nan 8.230 nan 0.000 0.487 30 N N 1.068 119.743 118.700 -0.040 0.000 2.735 30 N HA -0.178 4.563 4.740 0.001 0.000 0.248 30 N C -0.389 175.129 175.510 0.014 0.000 1.083 30 N CA 0.841 53.885 53.050 -0.011 0.000 0.703 30 N CB -1.362 37.118 38.487 -0.011 0.000 1.005 30 N HN 0.347 nan 8.380 nan 0.000 0.550 31 L N 0.400 121.615 121.223 -0.013 0.000 2.322 31 L HA 0.467 4.807 4.340 0.001 0.000 0.279 31 L C 1.223 178.070 176.870 -0.039 0.000 1.036 31 L CA -0.413 54.422 54.840 -0.009 0.000 0.807 31 L CB 1.680 43.703 42.059 -0.060 0.000 1.226 31 L HN 0.162 nan 8.230 nan 0.000 0.433 32 T N -3.003 111.533 114.554 -0.030 0.000 2.927 32 T HA 0.289 4.640 4.350 0.001 0.000 0.286 32 T C 0.408 175.086 174.700 -0.037 0.000 1.040 32 T CA -0.760 61.316 62.100 -0.038 0.000 1.010 32 T CB 1.680 70.528 68.868 -0.034 0.000 1.177 32 T HN 0.407 nan 8.240 nan 0.000 0.546 33 D N 0.649 121.032 120.400 -0.029 0.000 2.104 33 D HA -0.026 4.614 4.640 0.001 0.000 0.194 33 D C 2.358 178.624 176.300 -0.057 0.000 0.994 33 D CA 1.999 55.999 54.000 -0.001 0.000 0.830 33 D CB -0.732 40.073 40.800 0.009 0.000 0.959 33 D HN 0.718 nan 8.370 nan 0.000 0.452 34 A N 0.447 123.213 122.820 -0.091 0.000 1.883 34 A HA -0.273 4.047 4.320 0.001 0.000 0.217 34 A C 2.109 179.611 177.584 -0.135 0.000 1.186 34 A CA 1.770 53.716 52.037 -0.153 0.000 0.624 34 A CB -0.692 18.233 19.000 -0.125 0.000 0.822 34 A HN 0.259 nan 8.150 nan 0.000 0.444 35 Q N -0.742 119.018 119.800 -0.068 0.000 2.079 35 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 35 Q C 2.186 178.173 176.000 -0.020 0.000 0.974 35 Q CA 1.532 57.319 55.803 -0.027 0.000 0.840 35 Q CB -0.327 28.418 28.738 0.011 0.000 0.898 35 Q HN 0.485 nan 8.270 nan 0.000 0.430 36 V N 0.990 120.886 119.914 -0.029 0.000 2.295 36 V HA -0.310 3.810 4.120 0.001 0.000 0.246 36 V C 2.273 178.376 176.094 0.015 0.000 1.049 36 V CA 1.892 64.180 62.300 -0.019 0.000 1.024 36 V CB -0.970 30.848 31.823 -0.008 0.000 0.648 36 V HN 0.420 nan 8.190 nan 0.000 0.447 37 A N -1.011 121.803 122.820 -0.010 0.000 1.883 37 A HA -0.287 4.033 4.320 0.001 0.000 0.217 37 A C 2.372 180.037 177.584 0.134 0.000 1.186 37 A CA 2.404 54.459 52.037 0.029 0.000 0.624 37 A CB -1.217 17.665 19.000 -0.197 0.000 0.822 37 A HN 0.599 nan 8.150 nan 0.000 0.444 38 C N -1.403 117.891 119.300 -0.010 0.000 2.432 38 C HA -0.061 4.399 4.460 0.001 0.000 0.277 38 C C 2.536 177.624 174.990 0.163 0.000 1.249 38 C CA 1.092 60.199 59.018 0.149 0.000 1.725 38 C CB -1.429 26.343 27.740 0.054 0.000 2.028 38 C HN 0.679 nan 8.230 nan 0.000 0.477 39 L N 0.676 121.955 121.223 0.093 0.000 2.042 39 L HA -0.109 4.231 4.340 0.001 0.000 0.210 39 L C 2.262 179.193 176.870 0.102 0.000 1.076 39 L CA 1.846 56.733 54.840 0.078 0.000 0.749 39 L CB -0.792 41.274 42.059 0.012 0.000 0.893 39 L HN 0.321 nan 8.230 nan 0.000 0.432 40 L N -1.120 120.170 121.223 0.110 0.000 2.056 40 L HA -0.168 4.172 4.340 0.001 0.000 0.207 40 L C 2.722 179.698 176.870 0.176 0.000 1.078 40 L CA 1.108 56.029 54.840 0.135 0.000 0.749 40 L CB -0.487 41.648 42.059 0.127 0.000 0.901 40 L HN 0.262 nan 8.230 nan 0.000 0.433 41 R N 0.944 121.555 120.500 0.185 0.000 2.092 41 R HA -0.098 4.243 4.340 0.001 0.000 0.231 41 R C 2.010 178.313 176.300 0.004 0.000 1.119 41 R CA 1.518 57.657 56.100 0.064 0.000 0.970 41 R CB -0.533 29.815 30.300 0.080 0.000 0.864 41 R HN 0.282 nan 8.270 nan 0.000 0.440 42 I N -0.038 120.577 120.570 0.075 0.000 2.315 42 I HA -0.258 3.912 4.170 0.001 0.000 0.248 42 I C 2.430 178.573 176.117 0.044 0.000 1.117 42 I CA 1.466 62.794 61.300 0.047 0.000 1.404 42 I CB -0.571 37.477 38.000 0.080 0.000 1.071 42 I HN 0.370 nan 8.210 nan 0.000 0.419 43 H N 2.246 121.319 119.070 0.006 0.000 2.421 43 H HA -0.086 4.470 4.556 0.000 0.000 0.298 43 H C 2.125 177.446 175.328 -0.012 0.000 1.087 43 H CA 1.425 57.473 56.048 0.001 0.000 1.330 43 H CB 0.189 29.954 29.762 0.005 0.000 1.388 43 H HN 0.291 nan 8.280 nan 0.000 0.526 44 R N 0.056 120.494 120.500 -0.103 0.000 2.200 44 R HA -0.016 4.325 4.340 0.001 0.000 0.208 44 R C 0.578 176.780 176.300 -0.163 0.000 1.033 44 R CA 0.811 56.816 56.100 -0.158 0.000 1.000 44 R CB 0.333 30.604 30.300 -0.048 0.000 0.906 44 R HN 0.199 nan 8.270 nan 0.000 0.462 45 E N 1.050 121.167 120.200 -0.139 0.000 3.651 45 E HA 0.170 4.520 4.350 0.001 0.000 0.220 45 E C -2.524 174.024 176.600 -0.086 0.000 1.222 45 E CA -2.468 53.858 56.400 -0.124 0.000 1.114 45 E CB 0.750 30.355 29.700 -0.157 0.000 1.278 45 E HN -0.075 nan 8.360 nan 0.000 0.412 46 P HA 0.064 nan 4.420 nan 0.000 0.264 46 P C 0.782 178.064 177.300 -0.030 0.000 1.183 46 P CA 1.317 64.389 63.100 -0.047 0.000 0.763 46 P CB 1.135 32.803 31.700 -0.053 0.000 0.807 47 G N 2.792 111.587 108.800 -0.009 0.000 2.176 47 G HA2 -0.279 3.681 3.960 0.001 0.000 0.253 47 G HA3 -0.279 3.681 3.960 0.001 0.000 0.253 47 G C 0.224 175.125 174.900 0.000 0.000 0.979 47 G CA -0.029 45.071 45.100 0.000 0.000 0.641 47 G HN 0.649 nan 8.290 nan 0.000 0.530 48 I N 0.626 121.190 120.570 -0.011 0.000 2.872 48 I HA 0.373 4.544 4.170 0.001 0.000 0.291 48 I C 0.607 176.736 176.117 0.019 0.000 1.216 48 I CA -0.138 61.153 61.300 -0.015 0.000 1.424 48 I CB 0.385 38.358 38.000 -0.045 0.000 1.351 48 I HN 0.025 nan 8.210 nan 0.000 0.592 49 K N 5.226 125.640 120.400 0.024 0.000 2.237 49 K HA 0.093 4.413 4.320 0.001 0.000 0.270 49 K C 0.547 177.193 176.600 0.076 0.000 1.015 49 K CA -0.045 56.273 56.287 0.051 0.000 0.949 49 K CB 0.880 33.403 32.500 0.039 0.000 0.976 49 K HN 0.593 nan 8.250 nan 0.000 0.472 50 Q N 1.572 121.440 119.800 0.113 0.000 2.096 50 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 50 Q C 0.886 176.958 176.000 0.120 0.000 0.982 50 Q CA 2.122 58.003 55.803 0.131 0.000 0.850 50 Q CB 0.139 28.987 28.738 0.183 0.000 0.901 50 Q HN 0.763 nan 8.270 nan 0.000 0.422 51 D N -0.523 119.937 120.400 0.100 0.000 2.183 51 D HA -0.191 4.450 4.640 0.001 0.000 0.203 51 D C 1.143 177.494 176.300 0.085 0.000 0.969 51 D CA 1.023 55.075 54.000 0.086 0.000 0.842 51 D CB -0.300 40.537 40.800 0.061 0.000 0.957 51 D HN 0.454 nan 8.370 nan 0.000 0.484 52 E N -0.039 120.204 120.200 0.071 0.000 2.204 52 E HA -0.086 4.264 4.350 0.001 0.000 0.194 52 E C 2.103 178.759 176.600 0.093 0.000 0.989 52 E CA 0.192 56.630 56.400 0.063 0.000 0.824 52 E CB -0.009 29.707 29.700 0.027 0.000 0.756 52 E HN 0.168 nan 8.360 nan 0.000 0.477 53 L N 0.855 122.144 121.223 0.110 0.000 2.072 53 L HA -0.016 4.324 4.340 0.001 0.000 0.205 53 L C 2.204 179.253 176.870 0.299 0.000 1.079 53 L CA 1.627 56.570 54.840 0.172 0.000 0.752 53 L CB -0.455 41.722 42.059 0.197 0.000 0.906 53 L HN 0.011 nan 8.230 nan 0.000 0.436 54 A N -1.539 121.424 122.820 0.238 0.000 1.902 54 A HA -0.187 4.133 4.320 0.001 0.000 0.217 54 A C 2.244 179.953 177.584 0.208 0.000 1.181 54 A CA 2.229 54.407 52.037 0.235 0.000 0.623 54 A CB -1.165 17.925 19.000 0.151 0.000 0.818 54 A HN 0.479 nan 8.150 nan 0.000 0.443 55 T N -0.855 113.791 114.554 0.153 0.000 2.867 55 T HA -0.099 4.252 4.350 0.001 0.000 0.268 55 T C 1.554 176.363 174.700 0.182 0.000 1.057 55 T CA 1.423 63.587 62.100 0.107 0.000 1.136 55 T CB -0.355 68.556 68.868 0.071 0.000 0.874 55 T HN 0.485 nan 8.240 nan 0.000 0.466 56 F N 1.138 121.095 119.950 0.012 0.000 2.113 56 F HA 0.029 4.557 4.527 0.001 0.000 0.297 56 F C 1.379 177.105 175.800 -0.125 0.000 1.103 56 F CA 1.004 58.932 58.000 -0.121 0.000 1.248 56 F CB -0.345 38.442 39.000 -0.355 0.000 0.999 56 F HN 0.097 nan 8.300 nan 0.000 0.475 57 F N -0.640 119.372 119.950 0.104 0.000 2.789 57 F HA 0.115 4.641 4.527 -0.000 0.000 0.300 57 F C 0.657 176.501 175.800 0.073 0.000 1.132 57 F CA 0.684 58.664 58.000 -0.033 0.000 1.404 57 F CB -0.929 38.121 39.000 0.084 0.000 1.114 57 F HN 0.054 nan 8.300 nan 0.000 0.584 58 H N -1.310 117.804 119.070 0.074 0.000 2.903 58 H HA -0.121 4.435 4.556 0.001 0.000 0.285 58 H C -0.152 175.216 175.328 0.067 0.000 1.231 58 H CA 0.106 56.178 56.048 0.040 0.000 1.135 58 H CB -1.726 28.032 29.762 -0.006 0.000 1.328 58 H HN 0.125 nan 8.280 nan 0.000 0.388 59 V N 0.936 120.971 119.914 0.202 0.000 2.815 59 V HA 0.381 4.501 4.120 0.001 0.000 0.314 59 V C 0.015 176.165 176.094 0.094 0.000 1.064 59 V CA -0.490 61.888 62.300 0.130 0.000 0.952 59 V CB 1.721 33.616 31.823 0.120 0.000 1.020 59 V HN 0.428 nan 8.190 nan 0.000 0.439 60 D N 4.067 124.504 120.400 0.061 0.000 2.423 60 D HA 0.024 4.664 4.640 0.001 0.000 0.238 60 D C 0.483 176.816 176.300 0.054 0.000 1.142 60 D CA -0.333 53.695 54.000 0.046 0.000 0.884 60 D CB 1.262 42.080 40.800 0.031 0.000 1.199 60 D HN 0.445 nan 8.370 nan 0.000 0.438 61 K N 1.750 122.181 120.400 0.051 0.000 2.074 61 K HA -0.092 4.228 4.320 0.001 0.000 0.209 61 K C 2.094 178.724 176.600 0.050 0.000 1.048 61 K CA 1.631 57.953 56.287 0.058 0.000 0.926 61 K CB -0.778 31.754 32.500 0.053 0.000 0.713 61 K HN 0.708 nan 8.250 nan 0.000 0.444 62 G N -0.376 108.446 108.800 0.037 0.000 2.422 62 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 62 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 62 G C 1.495 176.408 174.900 0.022 0.000 1.146 62 G CA 1.395 46.512 45.100 0.028 0.000 0.769 62 G HN 0.300 nan 8.290 nan 0.000 0.547 63 T N 1.493 116.061 114.554 0.023 0.000 2.770 63 T HA -0.005 4.345 4.350 0.001 0.000 0.263 63 T C 2.363 177.071 174.700 0.014 0.000 1.039 63 T CA 0.571 62.679 62.100 0.013 0.000 1.142 63 T CB -0.064 68.811 68.868 0.012 0.000 0.868 63 T HN 0.054 nan 8.240 nan 0.000 0.435 64 I N 1.811 122.404 120.570 0.038 0.000 2.208 64 I HA -0.165 4.006 4.170 0.001 0.000 0.245 64 I C 2.891 179.028 176.117 0.033 0.000 1.097 64 I CA 1.230 62.561 61.300 0.051 0.000 1.363 64 I CB -1.460 36.603 38.000 0.105 0.000 1.051 64 I HN 0.187 nan 8.210 nan 0.000 0.413 65 A N 0.618 123.456 122.820 0.031 0.000 1.877 65 A HA -0.254 4.066 4.320 0.001 0.000 0.216 65 A C 2.528 180.105 177.584 -0.011 0.000 1.186 65 A CA 1.914 53.957 52.037 0.010 0.000 0.620 65 A CB -0.693 18.320 19.000 0.021 0.000 0.822 65 A HN 0.377 nan 8.150 nan 0.000 0.443 66 R N -0.931 119.565 120.500 -0.007 0.000 2.096 66 R HA -0.103 4.237 4.340 0.001 0.000 0.235 66 R C 2.022 178.310 176.300 -0.021 0.000 1.127 66 R CA 1.955 58.045 56.100 -0.016 0.000 0.968 66 R CB -0.515 29.778 30.300 -0.012 0.000 0.861 66 R HN 0.478 nan 8.270 nan 0.000 0.440 67 T N 1.137 115.681 114.554 -0.018 0.000 2.821 67 T HA -0.049 4.302 4.350 0.001 0.000 0.267 67 T C 1.706 176.398 174.700 -0.013 0.000 1.046 67 T CA 1.136 63.223 62.100 -0.022 0.000 1.139 67 T CB -0.037 68.809 68.868 -0.036 0.000 0.871 67 T HN 0.172 nan 8.240 nan 0.000 0.454 68 L N 0.387 121.603 121.223 -0.010 0.000 2.093 68 L HA -0.013 4.328 4.340 0.001 0.000 0.208 68 L C 2.842 179.689 176.870 -0.038 0.000 1.085 68 L CA 1.164 55.996 54.840 -0.013 0.000 0.755 68 L CB -0.441 41.606 42.059 -0.020 0.000 0.904 68 L HN 0.152 nan 8.230 nan 0.000 0.435 69 R N -0.486 119.984 120.500 -0.051 0.000 2.096 69 R HA -0.107 4.233 4.340 0.001 0.000 0.235 69 R C 2.432 178.698 176.300 -0.057 0.000 1.127 69 R CA 0.819 56.881 56.100 -0.064 0.000 0.968 69 R CB -0.239 30.026 30.300 -0.057 0.000 0.861 69 R HN 0.277 nan 8.270 nan 0.000 0.440 70 R N 0.902 121.377 120.500 -0.041 0.000 2.073 70 R HA -0.066 4.274 4.340 0.001 0.000 0.234 70 R C 2.356 178.629 176.300 -0.046 0.000 1.134 70 R CA 1.174 57.250 56.100 -0.041 0.000 0.952 70 R CB -0.789 29.499 30.300 -0.021 0.000 0.850 70 R HN 0.273 nan 8.270 nan 0.000 0.433 71 L N 1.253 122.475 121.223 -0.002 0.000 2.046 71 L HA -0.188 4.152 4.340 0.001 0.000 0.208 71 L C 2.572 179.415 176.870 -0.046 0.000 1.077 71 L CA 1.721 56.590 54.840 0.048 0.000 0.747 71 L CB -0.523 41.604 42.059 0.113 0.000 0.896 71 L HN 0.350 nan 8.230 nan 0.000 0.432 72 E N 0.076 120.242 120.200 -0.056 0.000 2.208 72 E HA -0.224 4.127 4.350 0.001 0.000 0.193 72 E C 1.720 178.244 176.600 -0.127 0.000 0.988 72 E CA 0.916 57.269 56.400 -0.080 0.000 0.828 72 E CB -0.177 29.479 29.700 -0.073 0.000 0.763 72 E HN 0.518 nan 8.360 nan 0.000 0.478 73 E N 0.803 120.924 120.200 -0.133 0.000 2.150 73 E HA -0.060 4.291 4.350 0.001 0.000 0.193 73 E C 1.669 178.137 176.600 -0.221 0.000 0.985 73 E CA 1.212 57.527 56.400 -0.142 0.000 0.814 73 E CB 0.139 29.772 29.700 -0.111 0.000 0.752 73 E HN 0.167 nan 8.360 nan 0.000 0.466 74 S N -0.927 114.565 115.700 -0.348 0.000 2.562 74 S HA 0.104 4.574 4.470 0.001 0.000 0.221 74 S C 1.235 175.360 174.600 -0.792 0.000 0.975 74 S CA 0.533 58.355 58.200 -0.630 0.000 0.918 74 S CB 0.726 63.364 63.200 -0.937 0.000 0.772 74 S HN 0.499 nan 8.310 nan 0.000 0.531 75 G N 0.860 109.383 108.800 -0.463 0.000 2.136 75 G HA2 -0.256 3.704 3.960 0.001 0.000 0.242 75 G HA3 -0.256 3.704 3.960 0.001 0.000 0.242 75 G C 0.400 175.231 174.900 -0.115 0.000 0.989 75 G CA 0.209 45.153 45.100 -0.261 0.000 0.682 75 G HN 0.502 nan 8.290 nan 0.000 0.522 76 F N 0.318 120.256 119.950 -0.019 0.000 2.569 76 F HA 0.404 4.931 4.527 0.000 0.000 0.295 76 F C 1.762 177.561 175.800 -0.002 0.000 1.115 76 F CA 0.293 58.285 58.000 -0.013 0.000 1.450 76 F CB -0.048 38.940 39.000 -0.021 0.000 1.107 76 F HN 0.531 nan 8.300 nan 0.000 0.563 77 I N -1.874 118.784 120.570 0.146 0.000 3.074 77 I HA 0.569 4.739 4.170 0.001 0.000 0.310 77 I C -1.043 175.095 176.117 0.035 0.000 1.153 77 I CA -1.027 60.326 61.300 0.088 0.000 0.993 77 I CB 2.670 40.718 38.000 0.081 0.000 1.237 77 I HN -0.041 nan 8.210 nan 0.000 0.443 78 E N 2.725 122.943 120.200 0.030 0.000 2.293 78 E HA 0.622 4.972 4.350 0.001 0.000 0.270 78 E C -1.531 175.076 176.600 0.011 0.000 0.879 78 E CA -1.117 55.289 56.400 0.011 0.000 0.756 78 E CB 2.618 32.330 29.700 0.020 0.000 1.208 78 E HN 0.663 nan 8.360 nan 0.000 0.428 79 R N 1.492 121.987 120.500 -0.008 0.000 2.494 79 R HA 0.413 4.753 4.340 0.001 0.000 0.305 79 R C -0.776 175.580 176.300 0.094 0.000 0.959 79 R CA -0.587 55.519 56.100 0.011 0.000 0.864 79 R CB 2.073 32.282 30.300 -0.151 0.000 1.159 79 R HN 0.570 nan 8.270 nan 0.000 0.446 80 E N 1.850 122.149 120.200 0.164 0.000 2.266 80 E HA 0.161 4.511 4.350 0.001 0.000 0.268 80 E C -0.919 175.807 176.600 0.209 0.000 0.879 80 E CA -0.897 55.601 56.400 0.163 0.000 0.762 80 E CB 2.374 32.126 29.700 0.087 0.000 1.199 80 E HN 0.333 nan 8.360 nan 0.000 0.422 81 Q N 1.550 121.433 119.800 0.138 0.000 2.330 81 Q HA -0.021 4.319 4.340 0.001 0.000 0.279 81 Q C -0.299 175.687 176.000 -0.024 0.000 1.024 81 Q CA 0.142 55.925 55.803 -0.032 0.000 0.900 81 Q CB 0.446 29.139 28.738 -0.075 0.000 1.221 81 Q HN 0.402 nan 8.270 nan 0.000 0.396 82 D N 3.937 124.298 120.400 -0.066 0.000 2.450 82 D HA -0.013 4.627 4.640 0.001 0.000 0.247 82 D C -1.452 174.827 176.300 -0.035 0.000 1.162 82 D CA -1.825 52.156 54.000 -0.033 0.000 0.879 82 D CB 0.957 41.732 40.800 -0.042 0.000 1.163 82 D HN 0.287 nan 8.370 nan 0.000 0.472 83 P HA -0.168 nan 4.420 nan 0.000 0.220 83 P C 0.352 177.640 177.300 -0.020 0.000 1.144 83 P CA 1.175 64.266 63.100 -0.015 0.000 0.800 83 P CB 0.101 31.797 31.700 -0.006 0.000 0.772 84 E N -1.631 118.556 120.200 -0.022 0.000 2.569 84 E HA 0.175 4.525 4.350 0.001 0.000 0.205 84 E C 0.100 176.682 176.600 -0.030 0.000 1.006 84 E CA -0.488 55.899 56.400 -0.022 0.000 0.985 84 E CB -0.163 29.528 29.700 -0.016 0.000 1.060 84 E HN -0.046 nan 8.360 nan 0.000 0.460 85 N N 1.595 120.268 118.700 -0.044 0.000 3.570 85 N HA -0.026 4.714 4.740 0.001 0.000 0.193 85 N C 0.303 175.755 175.510 -0.096 0.000 1.465 85 N CA -0.161 52.855 53.050 -0.058 0.000 0.791 85 N CB 0.616 39.073 38.487 -0.051 0.000 1.677 85 N HN 0.284 nan 8.380 nan 0.000 0.678 86 R N 0.994 121.436 120.500 -0.096 0.000 2.303 86 R HA 0.002 4.343 4.340 0.001 0.000 0.225 86 R C 0.495 176.663 176.300 -0.220 0.000 1.114 86 R CA 0.844 56.862 56.100 -0.138 0.000 1.007 86 R CB -0.058 30.187 30.300 -0.091 0.000 0.861 86 R HN 0.239 nan 8.270 nan 0.000 0.471 87 R N 0.567 120.958 120.500 -0.180 0.000 2.334 87 R HA 0.161 4.502 4.340 0.001 0.000 0.220 87 R C 0.294 176.440 176.300 -0.257 0.000 0.917 87 R CA -0.070 55.911 56.100 -0.197 0.000 1.073 87 R CB 0.207 30.448 30.300 -0.099 0.000 1.056 87 R HN 0.113 nan 8.270 nan 0.000 0.506 88 R N 0.058 120.379 120.500 -0.298 0.000 2.803 88 R HA 0.327 4.667 4.340 0.001 0.000 0.276 88 R C -1.504 174.587 176.300 -0.348 0.000 0.978 88 R CA -0.551 55.412 56.100 -0.228 0.000 0.939 88 R CB 1.076 31.319 30.300 -0.096 0.000 1.179 88 R HN -0.146 nan 8.270 nan 0.000 0.472 89 Y N 3.210 123.519 120.300 0.015 0.000 2.485 89 Y HA 0.442 4.993 4.550 0.000 0.000 0.345 89 Y C 0.037 175.947 175.900 0.016 0.000 0.998 89 Y CA -0.980 57.129 58.100 0.016 0.000 1.059 89 Y CB 1.795 40.267 38.460 0.020 0.000 1.234 89 Y HN 0.425 nan 8.280 nan 0.000 0.461 90 I N 1.613 122.297 120.570 0.190 0.000 2.474 90 I HA 0.669 4.839 4.170 0.001 0.000 0.294 90 I C -1.314 174.862 176.117 0.099 0.000 1.005 90 I CA -0.946 60.419 61.300 0.107 0.000 1.113 90 I CB 1.676 39.715 38.000 0.065 0.000 1.289 90 I HN 0.357 nan 8.210 nan 0.000 0.436 91 L N 4.712 125.977 121.223 0.071 0.000 2.334 91 L HA 0.667 5.007 4.340 0.001 0.000 0.275 91 L C -0.199 176.696 176.870 0.042 0.000 1.036 91 L CA -0.604 54.269 54.840 0.056 0.000 0.807 91 L CB 1.340 43.433 42.059 0.058 0.000 1.231 91 L HN 0.605 nan 8.230 nan 0.000 0.438 92 E N 1.663 121.889 120.200 0.044 0.000 2.321 92 E HA 0.355 4.705 4.350 0.001 0.000 0.278 92 E C -1.267 175.367 176.600 0.056 0.000 0.902 92 E CA -0.642 55.783 56.400 0.041 0.000 0.758 92 E CB 3.060 32.782 29.700 0.035 0.000 1.213 92 E HN 0.170 nan 8.360 nan 0.000 0.426 93 V N 2.087 122.041 119.914 0.066 0.000 2.649 93 V HA 0.205 4.325 4.120 0.001 0.000 0.292 93 V C 0.981 177.123 176.094 0.081 0.000 1.055 93 V CA -0.139 62.215 62.300 0.090 0.000 1.023 93 V CB 1.160 33.055 31.823 0.120 0.000 0.992 93 V HN 0.853 nan 8.190 nan 0.000 0.480 94 T N 2.202 116.812 114.554 0.093 0.000 2.824 94 T HA 0.320 4.670 4.350 0.001 0.000 0.277 94 T C 1.086 175.835 174.700 0.080 0.000 0.975 94 T CA -0.426 61.721 62.100 0.079 0.000 0.966 94 T CB 1.022 69.938 68.868 0.080 0.000 1.054 94 T HN 0.485 nan 8.240 nan 0.000 0.533 95 R N 0.550 121.089 120.500 0.065 0.000 2.096 95 R HA -0.071 4.270 4.340 0.001 0.000 0.240 95 R C 2.506 178.849 176.300 0.072 0.000 1.139 95 R CA 1.989 58.124 56.100 0.058 0.000 0.952 95 R CB -1.139 29.188 30.300 0.045 0.000 0.854 95 R HN 0.817 nan 8.270 nan 0.000 0.436 96 R N -0.770 119.788 120.500 0.097 0.000 2.091 96 R HA -0.076 4.265 4.340 0.001 0.000 0.238 96 R C 2.161 178.560 176.300 0.166 0.000 1.136 96 R CA 1.803 57.990 56.100 0.144 0.000 0.959 96 R CB -0.847 29.561 30.300 0.181 0.000 0.856 96 R HN 0.460 nan 8.270 nan 0.000 0.437 97 G N 0.546 109.455 108.800 0.182 0.000 2.418 97 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 97 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 97 G C 1.144 176.027 174.900 -0.028 0.000 1.158 97 G CA 0.443 45.587 45.100 0.073 0.000 0.771 97 G HN 0.296 nan 8.290 nan 0.000 0.545 98 E N 0.830 121.046 120.200 0.028 0.000 2.265 98 E HA -0.091 4.259 4.350 0.001 0.000 0.196 98 E C 2.355 178.942 176.600 -0.022 0.000 0.996 98 E CA 0.688 57.097 56.400 0.016 0.000 0.832 98 E CB -0.105 29.634 29.700 0.065 0.000 0.756 98 E HN 0.660 nan 8.360 nan 0.000 0.491 99 E N 0.377 120.569 120.200 -0.013 0.000 2.152 99 E HA -0.094 4.257 4.350 0.001 0.000 0.192 99 E C 2.143 178.708 176.600 -0.058 0.000 0.983 99 E CA 0.894 57.284 56.400 -0.016 0.000 0.818 99 E CB -0.128 29.581 29.700 0.015 0.000 0.758 99 E HN 0.403 nan 8.360 nan 0.000 0.467 100 I N -1.836 118.662 120.570 -0.121 0.000 3.883 100 I HA 0.031 4.201 4.170 0.001 0.000 0.326 100 I C 1.671 177.675 176.117 -0.188 0.000 1.283 100 I CA -0.106 61.090 61.300 -0.174 0.000 1.161 100 I CB 0.111 37.921 38.000 -0.316 0.000 1.012 100 I HN -0.092 nan 8.210 nan 0.000 0.421 101 I N 2.627 123.082 120.570 -0.191 0.000 2.179 101 I HA -0.095 4.075 4.170 0.001 0.000 0.242 101 I C 0.072 176.089 176.117 -0.167 0.000 1.088 101 I CA 1.707 62.867 61.300 -0.232 0.000 1.357 101 I CB -2.543 35.227 38.000 -0.384 0.000 1.051 101 I HN 0.214 nan 8.210 nan 0.000 0.409 102 P HA -0.170 nan 4.420 nan 0.000 0.215 102 P C 2.065 179.339 177.300 -0.043 0.000 1.153 102 P CA 1.105 64.165 63.100 -0.065 0.000 0.853 102 P CB -0.037 31.640 31.700 -0.040 0.000 0.788 103 L N -0.749 120.443 121.223 -0.051 0.000 2.017 103 L HA -0.126 4.214 4.340 0.001 0.000 0.208 103 L C 2.156 179.007 176.870 -0.031 0.000 1.073 103 L CA 1.745 56.566 54.840 -0.031 0.000 0.745 103 L CB -1.246 40.794 42.059 -0.033 0.000 0.894 103 L HN -0.112 nan 8.230 nan 0.000 0.432 104 I N -0.981 119.547 120.570 -0.070 0.000 2.208 104 I HA -0.345 3.825 4.170 0.001 0.000 0.245 104 I C 2.413 178.531 176.117 0.001 0.000 1.097 104 I CA 1.459 62.725 61.300 -0.057 0.000 1.363 104 I CB -0.304 37.635 38.000 -0.103 0.000 1.051 104 I HN 0.284 nan 8.210 nan 0.000 0.413 105 L N 0.323 121.540 121.223 -0.010 0.000 2.083 105 L HA -0.211 4.129 4.340 0.001 0.000 0.209 105 L C 2.610 179.521 176.870 0.069 0.000 1.083 105 L CA 1.113 55.972 54.840 0.032 0.000 0.752 105 L CB -0.577 41.487 42.059 0.008 0.000 0.899 105 L HN 0.187 nan 8.230 nan 0.000 0.433 106 K N -0.200 120.233 120.400 0.055 0.000 2.097 106 K HA -0.080 4.241 4.320 0.001 0.000 0.206 106 K C 2.103 178.783 176.600 0.134 0.000 1.049 106 K CA 1.001 57.335 56.287 0.079 0.000 0.933 106 K CB -0.728 31.806 32.500 0.056 0.000 0.717 106 K HN 0.172 nan 8.250 nan 0.000 0.442 107 V N 2.048 122.043 119.914 0.135 0.000 2.358 107 V HA -0.184 3.936 4.120 0.001 0.000 0.246 107 V C 2.390 178.692 176.094 0.347 0.000 1.047 107 V CA 1.616 64.056 62.300 0.233 0.000 1.035 107 V CB -0.291 31.586 31.823 0.090 0.000 0.658 107 V HN 0.260 nan 8.190 nan 0.000 0.452 108 E N -0.027 120.322 120.200 0.248 0.000 2.051 108 E HA -0.248 4.102 4.350 0.001 0.000 0.192 108 E C 2.220 179.010 176.600 0.318 0.000 0.991 108 E CA 1.494 58.081 56.400 0.312 0.000 0.799 108 E CB -0.242 29.608 29.700 0.250 0.000 0.748 108 E HN 0.734 nan 8.360 nan 0.000 0.449 109 E N 0.707 121.038 120.200 0.218 0.000 2.085 109 E HA -0.224 4.127 4.350 0.001 0.000 0.194 109 E C 2.213 178.895 176.600 0.137 0.000 0.994 109 E CA 1.127 57.625 56.400 0.164 0.000 0.801 109 E CB -0.013 29.756 29.700 0.116 0.000 0.743 109 E HN 0.016 nan 8.360 nan 0.000 0.453 110 R N -0.620 119.977 120.500 0.162 0.000 2.148 110 R HA -0.157 4.183 4.340 0.001 0.000 0.227 110 R C 1.986 178.228 176.300 -0.097 0.000 1.103 110 R CA 1.406 57.563 56.100 0.094 0.000 0.983 110 R CB -0.368 30.066 30.300 0.222 0.000 0.874 110 R HN 0.345 nan 8.270 nan 0.000 0.451 111 W N 1.494 122.650 121.300 -0.240 0.000 2.409 111 W HA -0.050 4.610 4.660 0.000 0.000 0.299 111 W C 1.435 177.803 176.519 -0.251 0.000 1.203 111 W CA 1.392 58.418 57.345 -0.531 0.000 1.298 111 W CB -0.024 29.244 29.460 -0.320 0.000 1.127 111 W HN 0.075 nan 8.180 nan 0.000 0.528 112 E N 0.030 120.105 120.200 -0.209 0.000 2.077 112 E HA -0.231 4.119 4.350 0.001 0.000 0.193 112 E C 1.740 178.212 176.600 -0.213 0.000 0.989 112 E CA 1.608 57.823 56.400 -0.309 0.000 0.800 112 E CB -0.318 29.462 29.700 0.134 0.000 0.746 112 E HN 0.248 nan 8.360 nan 0.000 0.452 113 D N 0.736 121.068 120.400 -0.113 0.000 2.144 113 D HA -0.144 4.497 4.640 0.001 0.000 0.199 113 D C 2.112 178.305 176.300 -0.179 0.000 0.984 113 D CA 0.775 54.732 54.000 -0.073 0.000 0.834 113 D CB -0.164 40.614 40.800 -0.036 0.000 0.955 113 D HN 0.186 nan 8.370 nan 0.000 0.465 114 L N 0.089 121.120 121.223 -0.320 0.000 2.056 114 L HA -0.144 4.196 4.340 0.001 0.000 0.207 114 L C 2.476 179.078 176.870 -0.446 0.000 1.078 114 L CA 0.483 55.114 54.840 -0.349 0.000 0.749 114 L CB -0.343 41.464 42.059 -0.421 0.000 0.901 114 L HN 0.057 nan 8.230 nan 0.000 0.433 115 L N -0.870 119.909 121.223 -0.739 0.000 2.093 115 L HA -0.140 4.200 4.340 0.001 0.000 0.208 115 L C 1.649 178.005 176.870 -0.856 0.000 1.085 115 L CA 1.737 56.029 54.840 -0.914 0.000 0.755 115 L CB -0.243 40.942 42.059 -1.457 0.000 0.904 115 L HN 0.031 nan 8.230 nan 0.000 0.435 116 F N -0.965 118.673 119.950 -0.521 0.000 2.660 116 F HA 0.221 4.748 4.527 0.000 0.000 0.302 116 F C 2.036 177.730 175.800 -0.178 0.000 1.103 116 F CA -0.095 57.645 58.000 -0.433 0.000 1.340 116 F CB -0.458 38.348 39.000 -0.324 0.000 1.048 116 F HN -0.075 nan 8.300 nan 0.000 0.551 117 R N 0.091 120.565 120.500 -0.044 0.000 2.117 117 R HA -0.214 4.127 4.340 0.001 0.000 0.243 117 R C 0.989 177.327 176.300 0.064 0.000 1.143 117 R CA 1.779 57.878 56.100 -0.001 0.000 0.968 117 R CB -0.274 29.994 30.300 -0.053 0.000 0.863 117 R HN 0.159 nan 8.270 nan 0.000 0.444 118 D N -0.966 119.501 120.400 0.111 0.000 2.427 118 D HA 0.066 4.707 4.640 0.001 0.000 0.224 118 D C -1.031 175.461 176.300 0.319 0.000 1.157 118 D CA -0.034 54.064 54.000 0.163 0.000 0.828 118 D CB 0.211 41.081 40.800 0.118 0.000 0.974 118 D HN -0.131 nan 8.370 nan 0.000 0.498 119 F N 0.460 120.424 119.950 0.023 0.000 2.480 119 F HA 0.322 4.849 4.527 0.000 0.000 0.329 119 F C 0.955 176.756 175.800 0.000 0.000 1.091 119 F CA -1.272 56.752 58.000 0.041 0.000 0.972 119 F CB 1.418 40.517 39.000 0.165 0.000 1.150 119 F HN -0.227 nan 8.300 nan 0.000 0.467 120 T N -0.914 113.673 114.554 0.055 0.000 2.828 120 T HA 0.209 4.560 4.350 0.001 0.000 0.290 120 T C 1.056 175.763 174.700 0.012 0.000 1.019 120 T CA -0.501 61.607 62.100 0.012 0.000 1.031 120 T CB 0.825 69.671 68.868 -0.036 0.000 1.001 120 T HN 0.692 nan 8.240 nan 0.000 0.531 121 E N 0.621 120.812 120.200 -0.014 0.000 2.097 121 E HA -0.200 4.151 4.350 0.001 0.000 0.196 121 E C 1.650 178.224 176.600 -0.044 0.000 1.000 121 E CA 1.654 58.029 56.400 -0.042 0.000 0.804 121 E CB -0.081 29.598 29.700 -0.034 0.000 0.740 121 E HN 0.652 nan 8.360 nan 0.000 0.454 122 D N 0.651 121.035 120.400 -0.028 0.000 2.117 122 D HA -0.128 4.512 4.640 0.001 0.000 0.198 122 D C 1.800 178.100 176.300 -0.001 0.000 0.982 122 D CA 0.934 54.922 54.000 -0.020 0.000 0.828 122 D CB -0.184 40.604 40.800 -0.021 0.000 0.967 122 D HN 0.268 nan 8.370 nan 0.000 0.464 123 E N 0.583 120.779 120.200 -0.007 0.000 2.077 123 E HA -0.175 4.176 4.350 0.001 0.000 0.193 123 E C 2.182 178.900 176.600 0.196 0.000 0.989 123 E CA 0.542 56.958 56.400 0.027 0.000 0.800 123 E CB 0.014 29.596 29.700 -0.197 0.000 0.746 123 E HN 0.128 nan 8.360 nan 0.000 0.452 124 R N 1.490 122.058 120.500 0.115 0.000 2.083 124 R HA -0.176 4.165 4.340 0.001 0.000 0.237 124 R C 1.994 178.211 176.300 -0.138 0.000 1.137 124 R CA 1.752 57.739 56.100 -0.189 0.000 0.951 124 R CB 0.071 30.074 30.300 -0.495 0.000 0.851 124 R HN 0.008 nan 8.270 nan 0.000 0.434 125 K N 0.095 120.453 120.400 -0.069 0.000 2.097 125 K HA -0.151 4.170 4.320 0.001 0.000 0.205 125 K C 2.059 178.678 176.600 0.031 0.000 1.050 125 K CA 1.175 57.443 56.287 -0.032 0.000 0.938 125 K CB -0.248 32.235 32.500 -0.028 0.000 0.718 125 K HN 0.117 nan 8.250 nan 0.000 0.442 126 L N 0.742 122.006 121.223 0.069 0.000 2.005 126 L HA -0.107 4.233 4.340 0.001 0.000 0.207 126 L C 2.071 179.021 176.870 0.133 0.000 1.072 126 L CA 1.489 56.380 54.840 0.085 0.000 0.744 126 L CB -0.640 41.471 42.059 0.087 0.000 0.895 126 L HN 0.069 nan 8.230 nan 0.000 0.433 127 F N 0.636 120.658 119.950 0.120 0.000 2.120 127 F HA -0.280 4.248 4.527 0.001 0.000 0.300 127 F C 2.803 178.686 175.800 0.138 0.000 1.095 127 F CA 2.233 60.346 58.000 0.187 0.000 1.249 127 F CB -0.341 38.884 39.000 0.375 0.000 0.995 127 F HN 0.134 nan 8.300 nan 0.000 0.480 128 R N 0.458 121.067 120.500 0.182 0.000 2.081 128 R HA -0.225 4.115 4.340 0.001 0.000 0.235 128 R C 2.391 178.677 176.300 -0.023 0.000 1.131 128 R CA 1.941 58.090 56.100 0.082 0.000 0.960 128 R CB -0.358 29.989 30.300 0.078 0.000 0.856 128 R HN 0.308 nan 8.270 nan 0.000 0.436 129 K N 0.188 120.578 120.400 -0.016 0.000 2.025 129 K HA -0.106 4.215 4.320 0.001 0.000 0.207 129 K C 2.111 178.671 176.600 -0.067 0.000 1.049 129 K CA 1.795 58.065 56.287 -0.029 0.000 0.933 129 K CB -0.053 32.441 32.500 -0.011 0.000 0.714 129 K HN 0.153 nan 8.250 nan 0.000 0.438 130 M N 0.046 119.584 119.600 -0.103 0.000 2.086 130 M HA -0.231 4.250 4.480 0.001 0.000 0.261 130 M C 2.444 178.634 176.300 -0.183 0.000 1.067 130 M CA 1.479 56.697 55.300 -0.136 0.000 1.116 130 M CB -0.408 32.100 32.600 -0.153 0.000 1.348 130 M HN 0.304 nan 8.290 nan 0.000 0.407 131 C N -0.166 118.961 119.300 -0.289 0.000 2.401 131 C HA -0.156 4.304 4.460 0.001 0.000 0.276 131 C C 2.907 177.824 174.990 -0.122 0.000 1.233 131 C CA 0.875 59.749 59.018 -0.240 0.000 1.753 131 C CB -1.183 26.406 27.740 -0.252 0.000 2.029 131 C HN 0.507 nan 8.230 nan 0.000 0.478 132 R N 1.131 121.577 120.500 -0.090 0.000 2.081 132 R HA -0.087 4.253 4.340 0.001 0.000 0.235 132 R C 2.343 178.609 176.300 -0.057 0.000 1.131 132 R CA 1.512 57.578 56.100 -0.057 0.000 0.960 132 R CB -0.436 29.844 30.300 -0.034 0.000 0.856 132 R HN 0.555 nan 8.270 nan 0.000 0.436 133 R N 0.116 120.581 120.500 -0.059 0.000 2.073 133 R HA -0.074 4.266 4.340 0.001 0.000 0.234 133 R C 2.533 178.803 176.300 -0.049 0.000 1.134 133 R CA 1.610 57.682 56.100 -0.047 0.000 0.952 133 R CB -0.438 29.836 30.300 -0.043 0.000 0.850 133 R HN 0.214 nan 8.270 nan 0.000 0.433 134 L N 0.148 121.333 121.223 -0.064 0.000 2.083 134 L HA -0.157 4.183 4.340 0.001 0.000 0.209 134 L C 2.677 179.514 176.870 -0.055 0.000 1.083 134 L CA 1.147 55.953 54.840 -0.057 0.000 0.752 134 L CB -0.569 41.449 42.059 -0.069 0.000 0.899 134 L HN 0.276 nan 8.230 nan 0.000 0.433 135 A N -0.160 122.619 122.820 -0.068 0.000 1.877 135 A HA -0.205 4.115 4.320 0.001 0.000 0.216 135 A C 2.202 179.740 177.584 -0.077 0.000 1.186 135 A CA 1.507 53.496 52.037 -0.080 0.000 0.620 135 A CB -0.417 18.528 19.000 -0.092 0.000 0.822 135 A HN 0.410 nan 8.150 nan 0.000 0.443 136 E N -0.752 119.412 120.200 -0.060 0.000 2.085 136 E HA -0.252 4.099 4.350 0.001 0.000 0.194 136 E C 2.050 178.633 176.600 -0.027 0.000 0.994 136 E CA 1.452 57.826 56.400 -0.044 0.000 0.801 136 E CB -0.133 29.548 29.700 -0.030 0.000 0.743 136 E HN 0.688 nan 8.360 nan 0.000 0.453 137 E N 1.040 121.224 120.200 -0.026 0.000 2.058 137 E HA -0.171 4.180 4.350 0.001 0.000 0.194 137 E C 1.893 178.488 176.600 -0.009 0.000 0.997 137 E CA 1.438 57.829 56.400 -0.015 0.000 0.801 137 E CB -0.288 29.402 29.700 -0.017 0.000 0.746 137 E HN 0.230 nan 8.360 nan 0.000 0.450 138 A N 0.050 122.858 122.820 -0.020 0.000 1.948 138 A HA -0.204 4.116 4.320 0.001 0.000 0.220 138 A C 2.518 180.112 177.584 0.016 0.000 1.177 138 A CA 1.838 53.867 52.037 -0.012 0.000 0.636 138 A CB -0.884 18.093 19.000 -0.037 0.000 0.815 138 A HN 0.220 nan 8.150 nan 0.000 0.449 139 V N -0.243 119.678 119.914 0.012 0.000 2.343 139 V HA -0.272 3.848 4.120 0.001 0.000 0.247 139 V C 2.657 178.800 176.094 0.083 0.000 1.051 139 V CA 2.273 64.634 62.300 0.101 0.000 1.036 139 V CB -0.774 31.096 31.823 0.078 0.000 0.654 139 V HN 0.550 nan 8.190 nan 0.000 0.451 140 R N -0.919 119.604 120.500 0.038 0.000 2.070 140 R HA -0.062 4.278 4.340 0.001 0.000 0.233 140 R C 1.393 177.706 176.300 0.022 0.000 1.137 140 R CA 0.978 57.093 56.100 0.025 0.000 0.945 140 R CB -0.337 29.970 30.300 0.012 0.000 0.845 140 R HN 0.390 nan 8.270 nan 0.000 0.430 141 M N 0.000 119.612 119.600 0.020 0.000 2.572 141 M HA 0.000 4.480 4.480 0.001 0.000 0.227 141 M CA 0.000 55.310 55.300 0.017 0.000 0.988 141 M CB 0.000 32.609 32.600 0.014 0.000 1.302 141 M HN 0.000 nan 8.290 nan 0.000 0.411