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 2fex_1_B DATA FIRST_RESID 2 DATA SEQUENCE TRIAIALAQD FADWEPALLA AAARSYLGVE IVHATPDGXP VTSXGGLKVT DATA SEQUENCE PDTSYDALDP VDIDALVIPG GLSWEKGTAA DLGGLVKRFR DRDRLVAGIC DATA SEQUENCE AAASALGGTG VLNDVAHTGN ALASHKAYPA YRGEAHYRDQ PRAVSDGGVV DATA SEQUENCE TAAGSAPVSF AVEILKSLGL FGPEAEAELQ IFAAEHR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 R N 1.919 122.416 120.500 -0.004 0.000 2.561 3 R HA 0.743 5.084 4.340 0.001 0.000 0.297 3 R C -0.902 175.390 176.300 -0.013 0.000 0.969 3 R CA -0.805 55.289 56.100 -0.010 0.000 0.879 3 R CB 2.018 32.318 30.300 0.000 0.000 1.178 3 R HN 0.493 nan 8.270 nan 0.000 0.445 4 I N 1.904 122.445 120.570 -0.048 0.000 2.436 4 I HA 0.420 4.591 4.170 0.001 0.000 0.289 4 I C -0.112 175.931 176.117 -0.122 0.000 1.010 4 I CA -0.861 60.391 61.300 -0.079 0.000 1.098 4 I CB 2.109 40.044 38.000 -0.108 0.000 1.266 4 I HN 0.621 nan 8.210 nan 0.000 0.434 5 A N 7.715 130.457 122.820 -0.129 0.000 2.301 5 A HA 0.751 5.072 4.320 0.001 0.000 0.298 5 A C -0.480 176.957 177.584 -0.243 0.000 1.185 5 A CA -0.346 51.584 52.037 -0.177 0.000 0.830 5 A CB 0.366 19.275 19.000 -0.153 0.000 1.112 5 A HN 0.685 nan 8.150 nan 0.000 0.508 6 I N 2.376 122.792 120.570 -0.256 0.000 2.355 6 I HA 0.389 4.560 4.170 0.001 0.000 0.288 6 I C 0.536 176.573 176.117 -0.133 0.000 0.999 6 I CA -0.337 60.840 61.300 -0.205 0.000 1.163 6 I CB 1.855 39.719 38.000 -0.226 0.000 1.316 6 I HN 0.698 nan 8.210 nan 0.000 0.454 7 A N 8.402 131.126 122.820 -0.161 0.000 2.650 7 A HA 0.560 4.881 4.320 0.001 0.000 0.320 7 A C 0.016 177.623 177.584 0.038 0.000 1.466 7 A CA -0.356 51.602 52.037 -0.132 0.000 1.099 7 A CB -0.155 18.545 19.000 -0.500 0.000 1.136 7 A HN 0.688 nan 8.150 nan 0.000 0.532 8 L N 1.210 122.457 121.223 0.040 0.000 2.479 8 L HA 0.655 4.996 4.340 0.001 0.000 0.248 8 L C 0.746 177.666 176.870 0.083 0.000 1.205 8 L CA -0.111 54.654 54.840 -0.125 0.000 0.817 8 L CB 0.878 42.714 42.059 -0.372 0.000 1.162 8 L HN 0.712 nan 8.230 nan 0.000 0.486 9 A N 0.386 123.258 122.820 0.087 0.000 2.599 9 A HA 0.475 4.796 4.320 0.001 0.000 0.290 9 A C -1.275 176.394 177.584 0.140 0.000 1.101 9 A CA -0.588 51.483 52.037 0.058 0.000 0.674 9 A CB 1.259 20.243 19.000 -0.027 0.000 1.277 9 A HN 0.496 nan 8.150 nan 0.000 0.419 10 Q N 1.125 120.938 119.800 0.022 0.000 2.304 10 Q HA 0.270 4.611 4.340 0.001 0.000 0.301 10 Q C -0.312 175.704 176.000 0.027 0.000 1.063 10 Q CA 1.906 57.723 55.803 0.024 0.000 0.947 10 Q CB -0.090 28.623 28.738 -0.043 0.000 1.201 10 Q HN 0.611 nan 8.270 nan 0.000 0.389 11 D N 2.394 122.798 120.400 0.006 0.000 2.870 11 D HA -0.244 4.397 4.640 0.001 0.000 0.228 11 D C -0.619 175.689 176.300 0.014 0.000 1.147 11 D CA 0.975 54.955 54.000 -0.034 0.000 0.757 11 D CB -1.959 38.833 40.800 -0.012 0.000 1.091 11 D HN 0.513 nan 8.370 nan 0.000 0.429 12 F N -0.612 119.328 119.950 -0.016 0.000 2.506 12 F HA 0.457 4.984 4.527 0.001 0.000 0.351 12 F C 0.733 176.479 175.800 -0.091 0.000 1.136 12 F CA -0.962 57.025 58.000 -0.022 0.000 1.298 12 F CB 0.678 39.672 39.000 -0.009 0.000 1.145 12 F HN 0.023 nan 8.300 nan 0.000 0.593 13 A N 3.240 126.030 122.820 -0.049 0.000 2.410 13 A HA 0.181 4.502 4.320 0.001 0.000 0.292 13 A C 0.741 178.075 177.584 -0.416 0.000 1.232 13 A CA -0.436 51.289 52.037 -0.521 0.000 0.893 13 A CB -0.709 17.646 19.000 -1.075 0.000 1.131 13 A HN 0.897 nan 8.150 nan 0.000 0.530 14 D N 1.843 122.100 120.400 -0.238 0.000 2.158 14 D HA -0.227 4.413 4.640 0.001 0.000 0.197 14 D C 1.437 177.805 176.300 0.112 0.000 0.995 14 D CA 2.383 56.371 54.000 -0.019 0.000 0.846 14 D CB -0.210 40.607 40.800 0.027 0.000 0.941 14 D HN 0.976 nan 8.370 nan 0.000 0.456 15 W N 1.076 122.419 121.300 0.071 0.000 2.937 15 W HA 0.212 4.873 4.660 0.001 0.000 0.245 15 W C 1.380 177.938 176.519 0.064 0.000 1.306 15 W CA -0.046 57.332 57.345 0.055 0.000 1.470 15 W CB -0.297 29.176 29.460 0.022 0.000 1.132 15 W HN -0.092 nan 8.180 nan 0.000 0.675 16 E N 1.485 121.400 120.200 -0.475 0.000 2.086 16 E HA -0.092 4.259 4.350 0.001 0.000 0.190 16 E C -0.494 176.094 176.600 -0.020 0.000 0.975 16 E CA 0.931 57.117 56.400 -0.357 0.000 0.813 16 E CB -0.897 28.464 29.700 -0.566 0.000 0.768 16 E HN 0.201 nan 8.360 nan 0.000 0.457 17 P HA 0.209 nan 4.420 nan 0.000 0.267 17 P C 0.649 178.011 177.300 0.103 0.000 1.289 17 P CA 0.455 63.618 63.100 0.105 0.000 0.866 17 P CB 0.738 32.476 31.700 0.063 0.000 1.309 18 A N 0.987 123.872 122.820 0.109 0.000 1.855 18 A HA -0.147 4.174 4.320 0.001 0.000 0.215 18 A C 2.087 179.716 177.584 0.076 0.000 1.191 18 A CA 1.458 53.560 52.037 0.110 0.000 0.613 18 A CB -1.510 17.569 19.000 0.130 0.000 0.829 18 A HN 0.209 nan 8.150 nan 0.000 0.442 19 L N -0.211 121.043 121.223 0.052 0.000 2.056 19 L HA -0.069 4.272 4.340 0.001 0.000 0.207 19 L C 2.283 179.185 176.870 0.052 0.000 1.078 19 L CA 1.828 56.684 54.840 0.026 0.000 0.749 19 L CB -0.500 41.507 42.059 -0.088 0.000 0.901 19 L HN 0.504 nan 8.230 nan 0.000 0.433 20 L N -0.638 120.615 121.223 0.049 0.000 1.989 20 L HA -0.229 4.112 4.340 0.001 0.000 0.211 20 L C 2.415 179.294 176.870 0.015 0.000 1.071 20 L CA 1.975 56.830 54.840 0.024 0.000 0.749 20 L CB -0.597 41.450 42.059 -0.020 0.000 0.890 20 L HN 0.358 nan 8.230 nan 0.000 0.431 21 A N -0.143 122.689 122.820 0.021 0.000 1.898 21 A HA -0.110 4.211 4.320 0.001 0.000 0.216 21 A C 2.444 180.026 177.584 -0.003 0.000 1.181 21 A CA 1.712 53.755 52.037 0.010 0.000 0.620 21 A CB -0.927 18.113 19.000 0.067 0.000 0.819 21 A HN 0.643 nan 8.150 nan 0.000 0.442 22 A N -0.182 122.637 122.820 -0.003 0.000 1.877 22 A HA 0.186 4.507 4.320 0.001 0.000 0.216 22 A C 2.511 179.986 177.584 -0.182 0.000 1.186 22 A CA 2.124 54.117 52.037 -0.074 0.000 0.620 22 A CB -1.009 17.963 19.000 -0.046 0.000 0.822 22 A HN 1.001 nan 8.150 nan 0.000 0.443 23 A N -0.180 122.601 122.820 -0.066 0.000 1.873 23 A HA 0.224 4.545 4.320 0.001 0.000 0.215 23 A C 2.536 180.146 177.584 0.044 0.000 1.186 23 A CA 2.013 54.064 52.037 0.024 0.000 0.616 23 A CB -1.136 18.019 19.000 0.259 0.000 0.823 23 A HN 1.044 nan 8.150 nan 0.000 0.442 24 A N -0.190 122.651 122.820 0.036 0.000 1.873 24 A HA -0.231 4.090 4.320 0.001 0.000 0.218 24 A C 2.305 179.891 177.584 0.004 0.000 1.193 24 A CA 2.066 54.120 52.037 0.028 0.000 0.629 24 A CB -0.533 18.467 19.000 0.001 0.000 0.826 24 A HN 0.554 nan 8.150 nan 0.000 0.447 25 R N -1.051 119.430 120.500 -0.032 0.000 2.062 25 R HA -0.024 4.317 4.340 0.001 0.000 0.229 25 R C 2.193 178.464 176.300 -0.048 0.000 1.128 25 R CA 1.636 57.716 56.100 -0.034 0.000 0.960 25 R CB -0.200 30.081 30.300 -0.032 0.000 0.855 25 R HN 0.465 nan 8.270 nan 0.000 0.432 26 S N -0.781 114.839 115.700 -0.133 0.000 2.478 26 S HA 0.028 4.499 4.470 0.001 0.000 0.222 26 S C 0.694 175.257 174.600 -0.061 0.000 1.008 26 S CA 0.413 58.510 58.200 -0.173 0.000 0.928 26 S CB 0.135 63.128 63.200 -0.346 0.000 0.781 26 S HN 0.367 nan 8.310 nan 0.000 0.518 27 Y N -0.012 120.307 120.300 0.031 0.000 2.535 27 Y HA 0.449 5.000 4.550 0.001 0.000 0.264 27 Y C 1.325 177.233 175.900 0.013 0.000 1.087 27 Y CA -0.297 57.817 58.100 0.023 0.000 1.285 27 Y CB -0.050 38.427 38.460 0.029 0.000 1.200 27 Y HN 0.077 nan 8.280 nan 0.000 0.514 28 L N -1.211 120.100 121.223 0.147 0.000 2.808 28 L HA 0.433 4.774 4.340 0.001 0.000 0.246 28 L C 1.284 178.185 176.870 0.052 0.000 1.153 28 L CA 0.453 55.346 54.840 0.089 0.000 0.956 28 L CB 0.266 42.375 42.059 0.085 0.000 1.270 28 L HN 0.305 nan 8.230 nan 0.000 0.528 29 G N 1.111 109.937 108.800 0.044 0.000 2.160 29 G HA2 -0.246 3.715 3.960 0.001 0.000 0.251 29 G HA3 -0.246 3.715 3.960 0.001 0.000 0.251 29 G C 0.159 175.068 174.900 0.014 0.000 1.008 29 G CA 0.185 45.301 45.100 0.026 0.000 0.724 29 G HN 0.136 nan 8.290 nan 0.000 0.514 30 V N 0.296 120.216 119.914 0.010 0.000 2.546 30 V HA 0.415 4.536 4.120 0.001 0.000 0.284 30 V C 0.803 176.889 176.094 -0.014 0.000 1.050 30 V CA -0.362 61.937 62.300 -0.003 0.000 0.981 30 V CB 1.813 33.632 31.823 -0.007 0.000 0.990 30 V HN 0.460 nan 8.190 nan 0.000 0.474 31 E N 4.265 124.454 120.200 -0.018 0.000 2.259 31 E HA 0.311 4.662 4.350 0.001 0.000 0.281 31 E C -1.105 175.464 176.600 -0.051 0.000 1.027 31 E CA -0.612 55.774 56.400 -0.024 0.000 0.838 31 E CB 0.778 30.469 29.700 -0.015 0.000 1.066 31 E HN 0.447 nan 8.360 nan 0.000 0.401 32 I N 5.182 125.710 120.570 -0.071 0.000 2.354 32 I HA 0.217 4.388 4.170 0.001 0.000 0.292 32 I C -0.406 175.609 176.117 -0.171 0.000 0.989 32 I CA -0.803 60.400 61.300 -0.160 0.000 1.188 32 I CB 1.392 39.269 38.000 -0.205 0.000 1.342 32 I HN 0.325 nan 8.210 nan 0.000 0.457 33 V N 6.731 126.523 119.914 -0.203 0.000 2.357 33 V HA 0.298 4.419 4.120 0.001 0.000 0.284 33 V C -0.278 175.685 176.094 -0.219 0.000 1.018 33 V CA -0.653 61.568 62.300 -0.132 0.000 0.841 33 V CB 0.958 32.751 31.823 -0.049 0.000 0.991 33 V HN 0.622 nan 8.190 nan 0.000 0.437 34 H N 2.606 121.659 119.070 -0.029 0.000 2.473 34 H HA 0.776 5.333 4.556 0.001 0.000 0.327 34 H C 0.228 175.551 175.328 -0.009 0.000 1.105 34 H CA 0.292 56.311 56.048 -0.048 0.000 1.280 34 H CB 1.586 31.308 29.762 -0.067 0.000 1.450 34 H HN 0.869 nan 8.280 nan 0.000 0.492 35 A N 2.067 124.967 122.820 0.133 0.000 2.454 35 A HA 0.686 5.007 4.320 0.001 0.000 0.302 35 A C -0.349 177.384 177.584 0.248 0.000 1.079 35 A CA -0.603 51.541 52.037 0.180 0.000 0.731 35 A CB 1.226 20.351 19.000 0.208 0.000 1.299 35 A HN 0.735 nan 8.150 nan 0.000 0.413 36 T N -1.486 113.158 114.554 0.149 0.000 2.916 36 T HA 0.652 5.003 4.350 0.001 0.000 0.292 36 T C -2.490 171.908 174.700 -0.502 0.000 1.064 36 T CA -1.828 60.229 62.100 -0.072 0.000 1.011 36 T CB 1.632 70.453 68.868 -0.078 0.000 1.152 36 T HN 0.161 nan 8.240 nan 0.000 0.510 37 P HA -0.082 nan 4.420 nan 0.000 0.216 37 P C 0.717 177.746 177.300 -0.452 0.000 1.150 37 P CA 1.378 63.794 63.100 -1.140 0.000 0.843 37 P CB 0.008 31.260 31.700 -0.747 0.000 0.787 38 D N -2.871 117.367 120.400 -0.269 0.000 2.431 38 D HA 0.268 4.909 4.640 0.001 0.000 0.213 38 D C 0.900 177.154 176.300 -0.076 0.000 1.130 38 D CA -0.017 53.903 54.000 -0.134 0.000 0.834 38 D CB -0.314 40.421 40.800 -0.109 0.000 0.985 38 D HN 0.141 nan 8.370 nan 0.000 0.504 42 V N -2.810 117.129 119.914 0.042 0.000 3.141 42 V HA 0.953 5.074 4.120 0.001 0.000 0.312 42 V C -0.776 175.372 176.094 0.090 0.000 1.157 42 V CA -0.594 61.745 62.300 0.064 0.000 1.041 42 V CB 2.142 34.029 31.823 0.107 0.000 1.071 42 V HN 0.578 nan 8.190 nan 0.000 0.441 43 T N 2.271 116.858 114.554 0.055 0.000 2.786 43 T HA 0.585 4.935 4.350 0.001 0.000 0.283 43 T C 0.235 174.878 174.700 -0.095 0.000 0.992 43 T CA 0.103 62.201 62.100 -0.004 0.000 0.954 43 T CB 1.180 70.033 68.868 -0.025 0.000 0.934 43 T HN 1.338 nan 8.240 nan 0.000 0.440 47 G N 0.146 108.884 108.800 -0.104 0.000 2.157 47 G HA2 -0.236 3.725 3.960 0.001 0.000 0.248 47 G HA3 -0.236 3.725 3.960 0.001 0.000 0.248 47 G C 0.428 175.290 174.900 -0.062 0.000 0.979 47 G CA 0.242 45.300 45.100 -0.070 0.000 0.650 47 G HN 0.773 nan 8.290 nan 0.000 0.529 48 L N 0.652 121.821 121.223 -0.089 0.000 2.410 48 L HA 0.317 4.658 4.340 0.001 0.000 0.273 48 L C 0.939 177.802 176.870 -0.010 0.000 1.144 48 L CA -0.116 54.702 54.840 -0.038 0.000 0.863 48 L CB 0.991 43.038 42.059 -0.020 0.000 1.140 48 L HN 0.230 nan 8.230 nan 0.000 0.463 49 K N 3.554 123.960 120.400 0.009 0.000 2.267 49 K HA 0.449 4.769 4.320 0.001 0.000 0.282 49 K C -1.225 175.398 176.600 0.039 0.000 1.078 49 K CA -0.467 55.834 56.287 0.023 0.000 0.903 49 K CB 0.965 33.471 32.500 0.010 0.000 1.111 49 K HN 0.347 nan 8.250 nan 0.000 0.475 50 V N 3.894 123.848 119.914 0.067 0.000 2.495 50 V HA 0.280 4.401 4.120 0.001 0.000 0.298 50 V C -0.363 175.741 176.094 0.017 0.000 1.031 50 V CA -0.810 61.516 62.300 0.044 0.000 0.871 50 V CB 1.979 33.852 31.823 0.084 0.000 0.988 50 V HN 0.822 nan 8.190 nan 0.000 0.432 51 T N 7.327 121.879 114.554 -0.003 0.000 2.749 51 T HA 0.455 4.806 4.350 0.001 0.000 0.287 51 T C -2.120 172.580 174.700 0.000 0.000 0.970 51 T CA -0.703 61.398 62.100 0.002 0.000 0.980 51 T CB 1.472 70.344 68.868 0.006 0.000 0.924 51 T HN 0.585 nan 8.240 nan 0.000 0.456 52 P HA 0.377 nan 4.420 nan 0.000 0.279 52 P C 0.127 177.461 177.300 0.056 0.000 1.276 52 P CA -0.491 62.636 63.100 0.045 0.000 0.801 52 P CB 1.267 33.000 31.700 0.054 0.000 1.127 53 D N -1.374 119.075 120.400 0.081 0.000 2.194 53 D HA 0.001 4.641 4.640 0.001 0.000 0.204 53 D C 0.772 177.103 176.300 0.052 0.000 0.964 53 D CA 1.460 55.497 54.000 0.062 0.000 0.846 53 D CB 0.476 41.313 40.800 0.062 0.000 0.962 53 D HN 0.355 nan 8.370 nan 0.000 0.490 54 T N -1.258 113.335 114.554 0.064 0.000 2.693 54 T HA 0.277 4.628 4.350 0.001 0.000 0.304 54 T C -1.272 173.478 174.700 0.084 0.000 1.471 54 T CA -0.651 61.487 62.100 0.065 0.000 0.993 54 T CB 1.533 70.441 68.868 0.067 0.000 1.554 54 T HN 0.018 nan 8.240 nan 0.000 0.496 55 S N 0.640 116.391 115.700 0.085 0.000 2.713 55 S HA 0.501 4.971 4.470 0.001 0.000 0.283 55 S C 0.675 175.410 174.600 0.226 0.000 1.161 55 S CA -0.508 57.753 58.200 0.101 0.000 0.999 55 S CB 0.482 63.711 63.200 0.048 0.000 1.039 55 S HN 0.625 nan 8.310 nan 0.000 0.548 56 Y N 1.020 121.329 120.300 0.015 0.000 2.165 56 Y HA -0.087 4.464 4.550 0.001 0.000 0.286 56 Y C 2.113 178.043 175.900 0.050 0.000 1.155 56 Y CA 1.232 59.348 58.100 0.026 0.000 1.164 56 Y CB -0.954 37.515 38.460 0.015 0.000 0.978 56 Y HN 0.653 nan 8.280 nan 0.000 0.513 57 D N -0.692 119.837 120.400 0.214 0.000 2.218 57 D HA -0.090 4.551 4.640 0.001 0.000 0.204 57 D C 2.091 178.455 176.300 0.106 0.000 0.976 57 D CA 1.228 55.309 54.000 0.134 0.000 0.853 57 D CB -0.241 40.610 40.800 0.085 0.000 0.939 57 D HN 0.323 nan 8.370 nan 0.000 0.481 58 A N 0.260 123.143 122.820 0.105 0.000 2.132 58 A HA 0.096 4.416 4.320 0.001 0.000 0.213 58 A C 1.181 178.817 177.584 0.087 0.000 1.154 58 A CA -0.156 51.927 52.037 0.077 0.000 0.753 58 A CB -0.239 18.798 19.000 0.062 0.000 0.826 58 A HN 0.142 nan 8.150 nan 0.000 0.469 59 L N 1.421 122.723 121.223 0.133 0.000 2.559 59 L HA 0.044 4.385 4.340 0.001 0.000 0.274 59 L C -0.314 176.627 176.870 0.119 0.000 1.205 59 L CA 0.041 54.987 54.840 0.176 0.000 0.907 59 L CB 0.200 42.434 42.059 0.291 0.000 1.153 59 L HN 0.200 nan 8.230 nan 0.000 0.490 60 D N 5.819 126.240 120.400 0.035 0.000 2.481 60 D HA 0.253 4.894 4.640 0.001 0.000 0.246 60 D C -1.780 174.361 176.300 -0.264 0.000 1.109 60 D CA -1.981 51.953 54.000 -0.109 0.000 0.845 60 D CB 2.125 42.888 40.800 -0.061 0.000 1.160 60 D HN 0.163 nan 8.370 nan 0.000 0.534 61 P HA -0.103 nan 4.420 nan 0.000 0.234 61 P C 1.565 178.669 177.300 -0.327 0.000 1.167 61 P CA 0.109 62.750 63.100 -0.765 0.000 0.763 61 P CB 0.504 31.558 31.700 -1.076 0.000 0.835 62 V N 2.117 121.898 119.914 -0.221 0.000 2.370 62 V HA -0.197 3.924 4.120 0.001 0.000 0.252 62 V C 1.064 177.105 176.094 -0.088 0.000 1.068 62 V CA 2.825 65.048 62.300 -0.129 0.000 1.061 62 V CB -0.757 31.012 31.823 -0.091 0.000 0.656 62 V HN 0.237 nan 8.190 nan 0.000 0.455 63 D N -1.838 118.519 120.400 -0.072 0.000 2.673 63 D HA 0.221 4.861 4.640 0.001 0.000 0.278 63 D C -0.133 176.161 176.300 -0.010 0.000 1.393 63 D CA -0.180 53.799 54.000 -0.036 0.000 0.805 63 D CB -0.586 40.200 40.800 -0.023 0.000 1.110 63 D HN 0.451 nan 8.370 nan 0.000 0.476 64 I N 0.814 121.384 120.570 -0.001 0.000 2.389 64 I HA 0.205 4.375 4.170 0.001 0.000 0.288 64 I C 0.376 176.563 176.117 0.118 0.000 0.999 64 I CA -0.654 60.700 61.300 0.090 0.000 1.129 64 I CB 2.154 40.289 38.000 0.224 0.000 1.288 64 I HN -0.191 nan 8.210 nan 0.000 0.444 65 D N 5.134 125.583 120.400 0.081 0.000 2.289 65 D HA 0.128 4.769 4.640 0.001 0.000 0.207 65 D C 0.507 176.861 176.300 0.090 0.000 0.966 65 D CA 0.648 54.685 54.000 0.062 0.000 0.868 65 D CB 0.810 41.623 40.800 0.021 0.000 0.943 65 D HN 0.576 nan 8.370 nan 0.000 0.514 66 A N 0.521 123.398 122.820 0.097 0.000 2.589 66 A HA 0.505 4.826 4.320 0.001 0.000 0.296 66 A C -1.873 175.639 177.584 -0.121 0.000 1.062 66 A CA -0.665 51.380 52.037 0.013 0.000 0.686 66 A CB 1.683 20.645 19.000 -0.063 0.000 1.282 66 A HN 0.058 nan 8.150 nan 0.000 0.404 67 L N 2.168 123.208 121.223 -0.306 0.000 2.298 67 L HA 0.758 5.098 4.340 0.001 0.000 0.284 67 L C -1.289 175.386 176.870 -0.326 0.000 1.013 67 L CA -0.327 54.170 54.840 -0.571 0.000 0.824 67 L CB 1.548 42.965 42.059 -1.069 0.000 1.221 67 L HN 0.459 nan 8.230 nan 0.000 0.418 68 V N 6.872 126.629 119.914 -0.261 0.000 2.448 68 V HA 0.499 4.620 4.120 0.001 0.000 0.295 68 V C -0.092 175.949 176.094 -0.089 0.000 1.025 68 V CA -0.379 61.843 62.300 -0.131 0.000 0.859 68 V CB 1.676 33.424 31.823 -0.124 0.000 0.988 68 V HN 0.604 nan 8.190 nan 0.000 0.431 69 I N 7.677 128.244 120.570 -0.005 0.000 2.420 69 I HA 0.381 4.552 4.170 0.001 0.000 0.282 69 I C -2.331 173.795 176.117 0.016 0.000 1.019 69 I CA -1.834 59.453 61.300 -0.021 0.000 1.130 69 I CB 2.293 40.264 38.000 -0.049 0.000 1.262 69 I HN 0.416 nan 8.210 nan 0.000 0.454 70 P HA 0.180 nan 4.420 nan 0.000 0.276 70 P C 0.220 177.532 177.300 0.019 0.000 1.252 70 P CA -0.011 63.069 63.100 -0.034 0.000 0.802 70 P CB 1.237 32.934 31.700 -0.005 0.000 1.035 71 G N -0.530 108.204 108.800 -0.109 0.000 2.494 71 G HA2 0.573 4.534 3.960 0.001 0.000 0.270 71 G HA3 0.573 4.534 3.960 0.001 0.000 0.270 71 G C 0.072 175.095 174.900 0.204 0.000 1.423 71 G CA -0.134 44.948 45.100 -0.030 0.000 1.055 71 G HN 0.846 nan 8.290 nan 0.000 0.536 72 G N -2.796 106.153 108.800 0.247 0.000 2.357 72 G HA2 0.130 4.091 3.960 0.001 0.000 0.289 72 G HA3 0.130 4.091 3.960 0.001 0.000 0.289 72 G C 0.133 175.233 174.900 0.334 0.000 1.302 72 G CA -0.291 44.959 45.100 0.251 0.000 0.936 72 G HN 0.786 nan 8.290 nan 0.000 0.513 73 L N 1.158 122.493 121.223 0.186 0.000 2.592 73 L HA 0.134 4.475 4.340 0.001 0.000 0.227 73 L C 2.932 179.854 176.870 0.088 0.000 1.127 73 L CA 1.119 56.050 54.840 0.151 0.000 0.884 73 L CB 0.015 42.122 42.059 0.080 0.000 1.065 73 L HN 0.695 nan 8.230 nan 0.000 0.457 74 S N -0.228 115.438 115.700 -0.057 0.000 2.370 74 S HA -0.207 4.264 4.470 0.001 0.000 0.226 74 S C 1.759 176.195 174.600 -0.274 0.000 1.033 74 S CA 0.738 58.761 58.200 -0.294 0.000 1.011 74 S CB -0.563 62.282 63.200 -0.590 0.000 0.852 74 S HN 0.451 nan 8.310 nan 0.000 0.457 75 W N 2.968 124.294 121.300 0.044 0.000 2.333 75 W HA -0.135 4.525 4.660 0.001 0.000 0.316 75 W C 2.722 179.257 176.519 0.026 0.000 1.215 75 W CA 1.604 58.978 57.345 0.049 0.000 1.278 75 W CB -0.885 28.623 29.460 0.080 0.000 1.154 75 W HN 0.716 nan 8.180 nan 0.000 0.486 76 E N 0.724 121.076 120.200 0.255 0.000 2.268 76 E HA -0.156 4.195 4.350 0.001 0.000 0.195 76 E C 1.574 178.215 176.600 0.069 0.000 0.995 76 E CA 1.001 57.485 56.400 0.140 0.000 0.836 76 E CB -0.521 29.257 29.700 0.130 0.000 0.763 76 E HN 0.232 nan 8.360 nan 0.000 0.491 77 K N 0.135 120.559 120.400 0.040 0.000 2.444 77 K HA 0.075 4.396 4.320 0.001 0.000 0.193 77 K C 0.855 177.443 176.600 -0.020 0.000 1.024 77 K CA 0.460 56.748 56.287 0.001 0.000 1.077 77 K CB 0.379 32.867 32.500 -0.020 0.000 0.833 77 K HN 0.347 nan 8.250 nan 0.000 0.517 78 G N 2.198 110.987 108.800 -0.018 0.000 2.147 78 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 78 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 78 G C 0.510 175.372 174.900 -0.063 0.000 1.005 78 G CA 0.877 45.960 45.100 -0.028 0.000 0.713 78 G HN 0.399 nan 8.290 nan 0.000 0.515 79 T N -3.340 111.145 114.554 -0.115 0.000 3.252 79 T HA 0.717 5.068 4.350 0.001 0.000 0.286 79 T C 0.957 175.512 174.700 -0.241 0.000 1.013 79 T CA 1.091 63.103 62.100 -0.145 0.000 0.914 79 T CB 0.808 69.599 68.868 -0.128 0.000 1.131 79 T HN 1.641 nan 8.240 nan 0.000 0.529 80 A N 1.397 124.027 122.820 -0.316 0.000 2.445 80 A HA 0.765 5.085 4.320 0.001 0.000 0.242 80 A C 0.935 178.368 177.584 -0.252 0.000 1.075 80 A CA -0.211 51.502 52.037 -0.541 0.000 0.777 80 A CB -0.264 18.208 19.000 -0.879 0.000 1.013 80 A HN 0.915 nan 8.150 nan 0.000 0.493 81 A N 1.317 124.003 122.820 -0.224 0.000 2.366 81 A HA 0.435 4.756 4.320 0.001 0.000 0.249 81 A C 0.199 177.836 177.584 0.088 0.000 1.084 81 A CA -0.021 51.989 52.037 -0.046 0.000 0.794 81 A CB 0.040 19.048 19.000 0.012 0.000 1.034 81 A HN 0.869 nan 8.150 nan 0.000 0.491 82 D N 1.328 121.788 120.400 0.100 0.000 2.352 82 D HA 0.257 4.897 4.640 0.001 0.000 0.245 82 D C 0.481 176.886 176.300 0.174 0.000 1.224 82 D CA 0.104 54.181 54.000 0.129 0.000 0.879 82 D CB 0.100 40.954 40.800 0.090 0.000 1.057 82 D HN 0.366 nan 8.370 nan 0.000 0.491 83 L N 3.150 124.476 121.223 0.172 0.000 2.567 83 L HA 0.239 4.580 4.340 0.001 0.000 0.225 83 L C 2.290 179.204 176.870 0.072 0.000 1.119 83 L CA 0.093 55.007 54.840 0.123 0.000 0.871 83 L CB 0.143 42.268 42.059 0.109 0.000 1.036 83 L HN 0.514 nan 8.230 nan 0.000 0.459 84 G N 0.736 109.584 108.800 0.080 0.000 2.480 84 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 84 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 84 G C 1.566 176.498 174.900 0.053 0.000 1.200 84 G CA 0.862 45.995 45.100 0.056 0.000 0.782 84 G HN 0.433 nan 8.290 nan 0.000 0.554 85 G N 0.597 109.437 108.800 0.066 0.000 2.418 85 G HA2 -0.116 3.844 3.960 0.001 0.000 0.217 85 G HA3 -0.116 3.844 3.960 0.001 0.000 0.217 85 G C 1.777 176.727 174.900 0.082 0.000 1.158 85 G CA 1.098 46.237 45.100 0.066 0.000 0.771 85 G HN 0.426 nan 8.290 nan 0.000 0.545 86 L N 0.862 122.138 121.223 0.088 0.000 2.017 86 L HA -0.010 4.331 4.340 0.001 0.000 0.208 86 L C 2.900 179.848 176.870 0.130 0.000 1.073 86 L CA 1.519 56.422 54.840 0.105 0.000 0.745 86 L CB -0.624 41.436 42.059 0.003 0.000 0.894 86 L HN 0.078 nan 8.230 nan 0.000 0.432 87 V N 0.090 120.031 119.914 0.046 0.000 2.295 87 V HA -0.329 3.792 4.120 0.001 0.000 0.246 87 V C 2.675 178.823 176.094 0.090 0.000 1.049 87 V CA 2.207 64.529 62.300 0.037 0.000 1.024 87 V CB -0.771 31.040 31.823 -0.020 0.000 0.648 87 V HN 0.564 nan 8.190 nan 0.000 0.447 88 K N 0.171 120.611 120.400 0.067 0.000 2.063 88 K HA -0.240 4.080 4.320 0.001 0.000 0.208 88 K C 2.411 179.048 176.600 0.061 0.000 1.048 88 K CA 1.738 58.056 56.287 0.051 0.000 0.928 88 K CB -0.221 32.300 32.500 0.035 0.000 0.713 88 K HN 0.294 nan 8.250 nan 0.000 0.442 89 R N -0.455 120.098 120.500 0.087 0.000 2.096 89 R HA -0.174 4.167 4.340 0.001 0.000 0.240 89 R C 2.115 178.396 176.300 -0.030 0.000 1.139 89 R CA 2.028 58.148 56.100 0.034 0.000 0.952 89 R CB -0.327 30.015 30.300 0.071 0.000 0.854 89 R HN 0.192 nan 8.270 nan 0.000 0.436 90 F N 0.507 120.434 119.950 -0.039 0.000 2.128 90 F HA -0.085 4.443 4.527 0.001 0.000 0.295 90 F C 2.597 178.373 175.800 -0.040 0.000 1.100 90 F CA 1.059 59.032 58.000 -0.044 0.000 1.260 90 F CB -0.222 38.742 39.000 -0.058 0.000 1.009 90 F HN -0.086 nan 8.300 nan 0.000 0.476 91 R N 0.576 121.156 120.500 0.132 0.000 2.105 91 R HA -0.144 4.197 4.340 0.001 0.000 0.239 91 R C 1.674 177.981 176.300 0.011 0.000 1.135 91 R CA 1.289 57.422 56.100 0.054 0.000 0.967 91 R CB -1.279 29.040 30.300 0.032 0.000 0.861 91 R HN 0.229 nan 8.270 nan 0.000 0.442 92 D N -0.150 120.247 120.400 -0.004 0.000 2.218 92 D HA -0.134 4.507 4.640 0.001 0.000 0.204 92 D C 1.424 177.696 176.300 -0.046 0.000 0.976 92 D CA 0.884 54.868 54.000 -0.026 0.000 0.853 92 D CB -0.010 40.771 40.800 -0.032 0.000 0.939 92 D HN -0.032 nan 8.370 nan 0.000 0.481 93 R N 0.931 121.388 120.500 -0.071 0.000 2.466 93 R HA 0.040 4.380 4.340 0.001 0.000 0.279 93 R C -0.571 175.699 176.300 -0.052 0.000 0.976 93 R CA -0.026 56.022 56.100 -0.087 0.000 1.081 93 R CB -0.604 29.598 30.300 -0.164 0.000 1.215 93 R HN -0.159 nan 8.270 nan 0.000 0.546 94 D N 0.918 121.304 120.400 -0.022 0.000 2.751 94 D HA -0.202 4.439 4.640 0.001 0.000 0.233 94 D C -0.778 175.528 176.300 0.010 0.000 1.149 94 D CA 0.728 54.724 54.000 -0.006 0.000 0.682 94 D CB -0.387 40.404 40.800 -0.014 0.000 1.068 94 D HN 0.219 nan 8.370 nan 0.000 0.429 95 R N 0.444 120.969 120.500 0.041 0.000 2.459 95 R HA 0.394 4.735 4.340 0.001 0.000 0.281 95 R C 0.542 176.895 176.300 0.088 0.000 1.050 95 R CA -1.103 55.053 56.100 0.092 0.000 1.055 95 R CB 0.594 31.033 30.300 0.232 0.000 1.045 95 R HN 0.135 nan 8.270 nan 0.000 0.495 96 L N 2.238 123.490 121.223 0.048 0.000 2.578 96 L HA 0.011 4.351 4.340 0.001 0.000 0.279 96 L C -0.706 176.152 176.870 -0.019 0.000 1.227 96 L CA 0.614 55.453 54.840 -0.001 0.000 0.900 96 L CB 0.462 42.500 42.059 -0.034 0.000 1.144 96 L HN 0.266 nan 8.230 nan 0.000 0.496 97 V N 5.345 125.233 119.914 -0.043 0.000 2.540 97 V HA 0.867 4.988 4.120 0.001 0.000 0.302 97 V C -0.034 176.016 176.094 -0.073 0.000 1.035 97 V CA -0.175 62.075 62.300 -0.085 0.000 0.873 97 V CB 1.270 33.052 31.823 -0.068 0.000 0.992 97 V HN 1.068 nan 8.190 nan 0.000 0.428 98 A N 3.196 125.974 122.820 -0.071 0.000 2.398 98 A HA 0.959 5.280 4.320 0.001 0.000 0.301 98 A C -0.166 177.518 177.584 0.168 0.000 1.041 98 A CA -0.167 51.890 52.037 0.032 0.000 0.711 98 A CB 1.947 20.855 19.000 -0.153 0.000 1.240 98 A HN 1.202 nan 8.150 nan 0.000 0.420 99 G N 0.646 109.589 108.800 0.237 0.000 2.701 99 G HA2 0.588 4.549 3.960 0.001 0.000 0.300 99 G HA3 0.588 4.549 3.960 0.001 0.000 0.300 99 G C -1.326 173.465 174.900 -0.181 0.000 1.410 99 G CA -0.358 44.757 45.100 0.026 0.000 1.014 99 G HN 1.033 nan 8.290 nan 0.000 0.509 100 I N 1.664 121.936 120.570 -0.496 0.000 2.569 100 I HA 0.593 4.764 4.170 0.001 0.000 0.296 100 I C 0.818 176.677 176.117 -0.430 0.000 1.028 100 I CA -0.190 60.678 61.300 -0.720 0.000 1.082 100 I CB 1.467 38.608 38.000 -1.432 0.000 1.264 100 I HN 1.076 nan 8.210 nan 0.000 0.429 101 C N 4.056 123.176 119.300 -0.301 0.000 0.168 101 C HA -0.307 4.154 4.460 0.001 0.000 0.017 101 C C 2.343 177.181 174.990 -0.253 0.000 0.171 101 C CA 0.879 59.779 59.018 -0.196 0.000 0.499 101 C CB -1.602 26.033 27.740 -0.176 0.000 3.212 101 C HN 1.197 nan 8.230 nan 0.000 1.118 102 A N 0.514 123.153 122.820 -0.302 0.000 1.978 102 A HA 0.166 4.486 4.320 0.001 0.000 0.220 102 A C 2.379 179.380 177.584 -0.972 0.000 1.170 102 A CA 3.450 55.172 52.037 -0.525 0.000 0.636 102 A CB -1.065 17.674 19.000 -0.435 0.000 0.810 102 A HN 2.253 nan 8.150 nan 0.000 0.448 103 A N -0.409 121.849 122.820 -0.936 0.000 2.015 103 A HA 0.261 4.582 4.320 0.001 0.000 0.219 103 A C 2.402 179.685 177.584 -0.502 0.000 1.163 103 A CA 1.628 53.177 52.037 -0.813 0.000 0.646 103 A CB -0.768 17.983 19.000 -0.414 0.000 0.806 103 A HN 0.993 nan 8.150 nan 0.000 0.448 104 A N -0.356 122.236 122.820 -0.379 0.000 1.902 104 A HA -0.084 4.237 4.320 0.001 0.000 0.217 104 A C 2.426 179.707 177.584 -0.504 0.000 1.181 104 A CA 2.075 53.949 52.037 -0.272 0.000 0.623 104 A CB -0.774 18.198 19.000 -0.047 0.000 0.818 104 A HN 0.439 nan 8.150 nan 0.000 0.443 105 S N -0.276 115.146 115.700 -0.463 0.000 2.383 105 S HA 0.045 4.516 4.470 0.001 0.000 0.227 105 S C 2.283 176.256 174.600 -1.044 0.000 1.026 105 S CA 0.970 58.761 58.200 -0.682 0.000 0.981 105 S CB -0.395 62.742 63.200 -0.105 0.000 0.818 105 S HN 0.785 nan 8.310 nan 0.000 0.472 106 A N 1.715 124.033 122.820 -0.837 0.000 1.933 106 A HA -0.022 4.299 4.320 0.001 0.000 0.218 106 A C 2.073 179.319 177.584 -0.563 0.000 1.175 106 A CA 1.087 52.693 52.037 -0.717 0.000 0.628 106 A CB -0.756 18.072 19.000 -0.286 0.000 0.814 106 A HN 0.448 nan 8.150 nan 0.000 0.444 107 L N -0.687 120.259 121.223 -0.462 0.000 2.042 107 L HA -0.193 4.147 4.340 0.001 0.000 0.210 107 L C 2.859 179.492 176.870 -0.395 0.000 1.076 107 L CA 1.256 55.887 54.840 -0.348 0.000 0.749 107 L CB -1.051 40.838 42.059 -0.283 0.000 0.893 107 L HN 0.510 nan 8.230 nan 0.000 0.432 108 G N -0.214 108.229 108.800 -0.596 0.000 2.469 108 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 108 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 108 G C 1.519 176.264 174.900 -0.257 0.000 1.136 108 G CA 0.857 45.695 45.100 -0.437 0.000 0.759 108 G HN 0.524 nan 8.290 nan 0.000 0.562 109 G N 0.093 108.555 108.800 -0.563 0.000 2.509 109 G HA2 -0.052 3.909 3.960 0.001 0.000 0.218 109 G HA3 -0.052 3.909 3.960 0.001 0.000 0.218 109 G C 1.856 176.723 174.900 -0.055 0.000 1.124 109 G CA 1.815 46.764 45.100 -0.251 0.000 0.776 109 G HN 0.618 nan 8.290 nan 0.000 0.547 110 T N -3.097 111.392 114.554 -0.109 0.000 3.088 110 T HA 0.346 4.696 4.350 0.001 0.000 0.259 110 T C 1.997 176.683 174.700 -0.024 0.000 1.122 110 T CA 1.041 63.116 62.100 -0.040 0.000 1.095 110 T CB 0.030 68.867 68.868 -0.053 0.000 0.930 110 T HN 1.241 nan 8.240 nan 0.000 0.508 111 G N 0.018 108.800 108.800 -0.031 0.000 2.194 111 G HA2 -0.299 3.662 3.960 0.001 0.000 0.236 111 G HA3 -0.299 3.662 3.960 0.001 0.000 0.236 111 G C 0.890 175.760 174.900 -0.050 0.000 0.987 111 G CA 0.302 45.388 45.100 -0.024 0.000 0.635 111 G HN 0.652 nan 8.290 nan 0.000 0.520 112 V N 1.179 121.051 119.914 -0.070 0.000 2.970 112 V HA 0.216 4.337 4.120 0.001 0.000 0.260 112 V C 2.209 178.241 176.094 -0.104 0.000 1.100 112 V CA 2.081 64.334 62.300 -0.077 0.000 1.122 112 V CB -0.146 31.631 31.823 -0.075 0.000 0.721 112 V HN 0.489 nan 8.190 nan 0.000 0.483 113 L N 0.012 121.153 121.223 -0.136 0.000 2.611 113 L HA 0.169 4.510 4.340 0.001 0.000 0.229 113 L C 1.764 178.561 176.870 -0.121 0.000 1.137 113 L CA -0.006 54.709 54.840 -0.210 0.000 0.901 113 L CB -0.555 41.228 42.059 -0.460 0.000 1.098 113 L HN 0.283 nan 8.230 nan 0.000 0.456 114 N N 0.563 119.203 118.700 -0.099 0.000 2.309 114 N HA -0.112 4.629 4.740 0.001 0.000 0.182 114 N C 0.574 176.033 175.510 -0.085 0.000 1.018 114 N CA 1.134 54.133 53.050 -0.084 0.000 0.876 114 N CB 0.137 38.584 38.487 -0.068 0.000 0.972 114 N HN 0.327 nan 8.380 nan 0.000 0.434 115 D N -0.243 120.024 120.400 -0.222 0.000 2.692 115 D HA 0.115 4.756 4.640 0.001 0.000 0.290 115 D C -0.392 175.564 176.300 -0.574 0.000 1.455 115 D CA 0.027 53.773 54.000 -0.425 0.000 0.796 115 D CB 1.064 41.778 40.800 -0.143 0.000 1.131 115 D HN -0.014 nan 8.370 nan 0.000 0.467 116 V N -2.303 117.314 119.914 -0.494 0.000 2.962 116 V HA 0.880 5.001 4.120 0.001 0.000 0.313 116 V C 0.022 176.098 176.094 -0.029 0.000 1.099 116 V CA -1.313 60.840 62.300 -0.246 0.000 0.971 116 V CB 1.699 33.478 31.823 -0.073 0.000 1.028 116 V HN 0.036 nan 8.190 nan 0.000 0.430 117 A N 3.560 126.415 122.820 0.059 0.000 2.462 117 A HA 0.683 5.004 4.320 0.001 0.000 0.243 117 A C 0.229 177.875 177.584 0.103 0.000 1.076 117 A CA 0.529 52.620 52.037 0.091 0.000 0.773 117 A CB -0.314 18.711 19.000 0.042 0.000 1.010 117 A HN 1.885 nan 8.150 nan 0.000 0.493 118 H N -0.910 118.159 119.070 -0.000 0.000 2.932 118 H HA 0.751 5.307 4.556 0.001 0.000 0.307 118 H C -0.908 174.257 175.328 -0.271 0.000 1.391 118 H CA 0.058 56.075 56.048 -0.052 0.000 1.130 118 H CB 0.897 30.693 29.762 0.056 0.000 1.836 118 H HN 0.711 nan 8.280 nan 0.000 0.522 119 T N -1.393 113.070 114.554 -0.151 0.000 2.590 119 T HA 0.713 5.064 4.350 0.001 0.000 0.282 119 T C -0.486 174.139 174.700 -0.126 0.000 0.989 119 T CA 0.097 61.847 62.100 -0.584 0.000 1.091 119 T CB 1.615 70.229 68.868 -0.423 0.000 1.460 119 T HN 1.213 nan 8.240 nan 0.000 0.499 120 G N 0.398 109.114 108.800 -0.140 0.000 2.427 120 G HA2 0.271 4.232 3.960 0.001 0.000 0.306 120 G HA3 0.271 4.232 3.960 0.001 0.000 0.306 120 G C -0.171 174.742 174.900 0.022 0.000 1.280 120 G CA -0.273 44.844 45.100 0.029 0.000 0.837 120 G HN 0.527 nan 8.290 nan 0.000 0.482 121 N N 0.204 118.910 118.700 0.011 0.000 2.244 121 N HA 0.289 5.030 4.740 0.001 0.000 0.183 121 N C 0.731 176.249 175.510 0.014 0.000 1.016 121 N CA 1.569 54.624 53.050 0.009 0.000 0.866 121 N CB 0.103 38.592 38.487 0.003 0.000 0.980 121 N HN 1.124 nan 8.380 nan 0.000 0.430 122 A N -1.031 121.773 122.820 -0.028 0.000 2.599 122 A HA 0.349 4.670 4.320 0.001 0.000 0.294 122 A C 0.291 177.628 177.584 -0.412 0.000 1.055 122 A CA -0.654 51.316 52.037 -0.111 0.000 0.683 122 A CB 0.117 19.059 19.000 -0.097 0.000 1.278 122 A HN -0.004 nan 8.150 nan 0.000 0.412 123 L N 1.776 122.527 121.223 -0.785 0.000 2.079 123 L HA -0.004 4.336 4.340 0.001 0.000 0.210 123 L C 2.436 179.047 176.870 -0.433 0.000 1.081 123 L CA 3.453 57.642 54.840 -1.085 0.000 0.752 123 L CB -0.753 40.705 42.059 -1.002 0.000 0.896 123 L HN 1.092 nan 8.230 nan 0.000 0.433 124 A N -1.495 121.173 122.820 -0.254 0.000 1.972 124 A HA -0.186 4.135 4.320 0.001 0.000 0.219 124 A C 2.374 179.918 177.584 -0.066 0.000 1.169 124 A CA 1.900 53.868 52.037 -0.114 0.000 0.635 124 A CB -0.853 18.100 19.000 -0.078 0.000 0.810 124 A HN 0.553 nan 8.150 nan 0.000 0.446 125 S N -0.714 114.938 115.700 -0.079 0.000 2.368 125 S HA -0.146 4.325 4.470 0.001 0.000 0.225 125 S C 1.894 176.569 174.600 0.124 0.000 1.030 125 S CA 1.497 59.711 58.200 0.024 0.000 0.999 125 S CB -0.498 62.719 63.200 0.029 0.000 0.844 125 S HN 0.752 nan 8.310 nan 0.000 0.459 126 H N 1.520 120.461 119.070 -0.217 0.000 2.357 126 H HA 0.138 4.695 4.556 0.001 0.000 0.301 126 H C 1.942 177.080 175.328 -0.317 0.000 1.082 126 H CA 0.911 56.667 56.048 -0.487 0.000 1.342 126 H CB -0.230 28.873 29.762 -1.098 0.000 1.389 126 H HN 0.321 nan 8.280 nan 0.000 0.511 127 K N 0.332 120.734 120.400 0.003 0.000 2.362 127 K HA 0.055 4.376 4.320 0.001 0.000 0.200 127 K C 2.056 178.748 176.600 0.153 0.000 1.046 127 K CA 0.578 56.979 56.287 0.189 0.000 0.952 127 K CB 0.138 32.723 32.500 0.141 0.000 0.753 127 K HN 0.196 nan 8.250 nan 0.000 0.466 128 A N 0.637 123.519 122.820 0.103 0.000 2.125 128 A HA -0.118 4.203 4.320 0.001 0.000 0.219 128 A C 0.275 177.828 177.584 -0.052 0.000 1.156 128 A CA 0.833 52.873 52.037 0.006 0.000 0.671 128 A CB -0.313 18.653 19.000 -0.058 0.000 0.794 128 A HN 0.199 nan 8.150 nan 0.000 0.459 129 Y N -0.728 119.595 120.300 0.038 0.000 2.350 129 Y HA 0.310 4.861 4.550 0.002 0.000 0.340 129 Y C -1.508 174.456 175.900 0.107 0.000 1.006 129 Y CA -2.066 56.070 58.100 0.060 0.000 1.166 129 Y CB 0.920 39.400 38.460 0.033 0.000 1.168 129 Y HN 0.102 nan 8.280 nan 0.000 0.502 130 P HA -0.213 nan 4.420 nan 0.000 0.218 130 P C 1.037 178.434 177.300 0.162 0.000 1.148 130 P CA 1.754 64.942 63.100 0.146 0.000 0.822 130 P CB 0.335 32.090 31.700 0.091 0.000 0.784 131 A N -2.104 120.830 122.820 0.191 0.000 2.167 131 A HA -0.089 4.232 4.320 0.001 0.000 0.214 131 A C 0.719 178.394 177.584 0.151 0.000 1.151 131 A CA -0.038 52.083 52.037 0.139 0.000 0.735 131 A CB -1.390 17.681 19.000 0.119 0.000 0.802 131 A HN 0.160 nan 8.150 nan 0.000 0.467 132 Y N 1.699 122.043 120.300 0.073 0.000 2.587 132 Y HA 0.261 4.812 4.550 0.001 0.000 0.344 132 Y C 0.661 176.601 175.900 0.068 0.000 1.061 132 Y CA -0.470 57.655 58.100 0.041 0.000 1.370 132 Y CB 0.457 38.955 38.460 0.064 0.000 1.163 132 Y HN 0.078 nan 8.280 nan 0.000 0.527 133 R N 4.356 124.626 120.500 -0.383 0.000 2.613 133 R HA 0.220 4.561 4.340 0.001 0.000 0.361 133 R C 1.066 177.106 176.300 -0.434 0.000 1.072 133 R CA 0.499 56.394 56.100 -0.342 0.000 1.089 133 R CB 0.549 30.776 30.300 -0.123 0.000 1.343 133 R HN 0.899 nan 8.270 nan 0.000 0.571 134 G N 0.395 108.633 108.800 -0.937 0.000 3.284 134 G HA2 -0.083 3.878 3.960 0.001 0.000 0.236 134 G HA3 -0.083 3.878 3.960 0.001 0.000 0.236 134 G C 1.071 175.983 174.900 0.019 0.000 1.158 134 G CA -0.222 44.699 45.100 -0.299 0.000 0.774 134 G HN 0.293 nan 8.290 nan 0.000 0.545 135 E N 0.814 120.901 120.200 -0.188 0.000 2.097 135 E HA -0.178 4.173 4.350 0.001 0.000 0.196 135 E C 2.556 179.248 176.600 0.154 0.000 1.000 135 E CA 1.242 57.748 56.400 0.177 0.000 0.804 135 E CB -0.114 29.648 29.700 0.103 0.000 0.740 135 E HN 0.335 nan 8.360 nan 0.000 0.454 136 A N 0.139 122.976 122.820 0.029 0.000 2.125 136 A HA -0.159 4.162 4.320 0.001 0.000 0.219 136 A C 1.573 179.061 177.584 -0.159 0.000 1.156 136 A CA 1.234 53.218 52.037 -0.088 0.000 0.671 136 A CB -0.504 18.380 19.000 -0.193 0.000 0.794 136 A HN 0.390 nan 8.150 nan 0.000 0.459 137 H N -3.297 115.815 119.070 0.069 0.000 2.551 137 H HA 0.100 4.657 4.556 0.001 0.000 0.271 137 H C -0.293 174.868 175.328 -0.278 0.000 0.984 137 H CA -0.167 55.871 56.048 -0.017 0.000 1.164 137 H CB -0.057 29.772 29.762 0.111 0.000 1.437 137 H HN 0.606 nan 8.280 nan 0.000 0.550 138 Y N 2.163 122.318 120.300 -0.241 0.000 2.411 138 Y HA 0.146 4.697 4.550 0.003 0.000 0.333 138 Y C 0.097 175.878 175.900 -0.198 0.000 1.186 138 Y CA -0.085 57.778 58.100 -0.394 0.000 1.381 138 Y CB 0.449 38.894 38.460 -0.025 0.000 1.273 138 Y HN -0.119 nan 8.280 nan 0.000 0.546 139 R N 4.518 124.696 120.500 -0.536 0.000 2.388 139 R HA 0.119 4.460 4.340 0.001 0.000 0.314 139 R C -1.473 174.677 176.300 -0.251 0.000 0.959 139 R CA -0.895 55.056 56.100 -0.249 0.000 0.851 139 R CB 0.881 31.051 30.300 -0.218 0.000 1.168 139 R HN 0.621 nan 8.270 nan 0.000 0.472 140 D N 4.329 124.761 120.400 0.054 0.000 2.435 140 D HA 0.027 4.668 4.640 0.001 0.000 0.230 140 D C -0.592 175.719 176.300 0.019 0.000 1.215 140 D CA 0.171 54.247 54.000 0.128 0.000 0.947 140 D CB 0.441 41.344 40.800 0.171 0.000 1.048 140 D HN 0.479 nan 8.370 nan 0.000 0.512 141 Q N 2.433 122.216 119.800 -0.029 0.000 2.462 141 Q HA 0.484 4.825 4.340 0.001 0.000 0.285 141 Q C -2.398 173.583 176.000 -0.031 0.000 1.035 141 Q CA -1.350 54.435 55.803 -0.030 0.000 0.799 141 Q CB 1.679 30.389 28.738 -0.047 0.000 1.452 141 Q HN -0.035 nan 8.270 nan 0.000 0.404 142 P HA -0.020 nan 4.420 nan 0.000 0.220 142 P C -0.329 176.959 177.300 -0.020 0.000 1.152 142 P CA 0.778 63.866 63.100 -0.020 0.000 0.812 142 P CB 0.402 32.090 31.700 -0.019 0.000 0.792 143 R N 0.094 120.582 120.500 -0.020 0.000 2.528 143 R HA 0.571 4.912 4.340 0.001 0.000 0.271 143 R C 0.427 176.721 176.300 -0.011 0.000 1.056 143 R CA -0.717 55.378 56.100 -0.009 0.000 1.117 143 R CB 0.442 30.738 30.300 -0.008 0.000 1.085 143 R HN -0.002 nan 8.270 nan 0.000 0.530 144 A N 1.304 124.136 122.820 0.021 0.000 2.507 144 A HA 0.224 4.545 4.320 0.001 0.000 0.235 144 A C -0.103 177.484 177.584 0.005 0.000 1.070 144 A CA -0.084 51.981 52.037 0.047 0.000 0.768 144 A CB 0.353 19.434 19.000 0.134 0.000 1.011 144 A HN 0.372 nan 8.150 nan 0.000 0.502 145 V N 0.972 120.891 119.914 0.009 0.000 2.628 145 V HA 0.662 4.783 4.120 0.001 0.000 0.306 145 V C 0.203 176.299 176.094 0.003 0.000 1.045 145 V CA -0.291 62.001 62.300 -0.014 0.000 0.905 145 V CB 1.953 33.751 31.823 -0.040 0.000 0.997 145 V HN 0.994 nan 8.190 nan 0.000 0.436 146 S N 2.554 118.245 115.700 -0.016 0.000 2.594 146 S HA 0.710 5.181 4.470 0.001 0.000 0.296 146 S C -1.611 172.980 174.600 -0.016 0.000 1.124 146 S CA -0.454 57.733 58.200 -0.022 0.000 1.011 146 S CB 1.207 64.378 63.200 -0.049 0.000 1.016 146 S HN 0.942 nan 8.310 nan 0.000 0.485 147 D N 2.172 122.567 120.400 -0.009 0.000 2.836 147 D HA 0.504 5.145 4.640 0.001 0.000 0.215 147 D C 0.451 176.743 176.300 -0.014 0.000 1.255 147 D CA 0.728 54.724 54.000 -0.008 0.000 0.822 147 D CB 1.199 42.002 40.800 0.005 0.000 1.656 147 D HN 0.958 nan 8.370 nan 0.000 0.511 148 G N 1.990 110.779 108.800 -0.018 0.000 2.225 148 G HA2 0.098 4.059 3.960 0.001 0.000 0.267 148 G HA3 0.098 4.059 3.960 0.001 0.000 0.267 148 G C 1.112 175.999 174.900 -0.022 0.000 1.024 148 G CA 1.066 46.152 45.100 -0.023 0.000 0.784 148 G HN 1.764 nan 8.290 nan 0.000 0.507 149 G N -3.209 105.578 108.800 -0.022 0.000 2.143 149 G HA2 0.049 4.010 3.960 0.001 0.000 0.248 149 G HA3 0.049 4.010 3.960 0.001 0.000 0.248 149 G C 0.185 175.069 174.900 -0.027 0.000 0.991 149 G CA 0.529 45.616 45.100 -0.023 0.000 0.689 149 G HN 1.700 nan 8.290 nan 0.000 0.522 150 V N 0.155 120.054 119.914 -0.025 0.000 2.531 150 V HA 0.658 4.779 4.120 0.001 0.000 0.301 150 V C 0.094 176.182 176.094 -0.009 0.000 1.034 150 V CA -0.879 61.408 62.300 -0.022 0.000 0.865 150 V CB 2.107 33.917 31.823 -0.022 0.000 0.995 150 V HN 0.274 nan 8.190 nan 0.000 0.424 151 V N 4.284 124.194 119.914 -0.006 0.000 2.459 151 V HA 0.765 4.886 4.120 0.001 0.000 0.295 151 V C 0.188 176.374 176.094 0.154 0.000 1.029 151 V CA -0.280 62.036 62.300 0.027 0.000 0.874 151 V CB 2.120 33.893 31.823 -0.083 0.000 0.985 151 V HN 1.051 nan 8.190 nan 0.000 0.438 152 T N 1.504 116.158 114.554 0.166 0.000 2.906 152 T HA 0.954 5.305 4.350 0.001 0.000 0.295 152 T C -0.578 174.196 174.700 0.123 0.000 1.061 152 T CA -0.540 61.652 62.100 0.154 0.000 1.000 152 T CB 2.299 71.232 68.868 0.108 0.000 1.103 152 T HN 1.278 nan 8.240 nan 0.000 0.486 153 A N 0.765 123.576 122.820 -0.015 0.000 2.612 153 A HA 0.922 5.243 4.320 0.001 0.000 0.293 153 A C -0.338 177.161 177.584 -0.141 0.000 1.075 153 A CA -0.701 51.292 52.037 -0.074 0.000 0.680 153 A CB 0.828 19.788 19.000 -0.067 0.000 1.279 153 A HN 1.621 nan 8.150 nan 0.000 0.411 154 A N -0.103 122.666 122.820 -0.084 0.000 2.332 154 A HA 0.543 4.864 4.320 0.001 0.000 0.258 154 A C 1.443 178.988 177.584 -0.066 0.000 1.087 154 A CA 0.289 52.291 52.037 -0.058 0.000 0.802 154 A CB -0.112 18.878 19.000 -0.016 0.000 1.042 154 A HN 2.173 nan 8.150 nan 0.000 0.489 155 G N -0.169 108.626 108.800 -0.008 0.000 2.498 155 G HA2 -0.115 3.846 3.960 0.001 0.000 0.219 155 G HA3 -0.115 3.846 3.960 0.001 0.000 0.219 155 G C 1.355 176.424 174.900 0.282 0.000 1.119 155 G CA 1.270 46.441 45.100 0.118 0.000 0.766 155 G HN 1.137 nan 8.290 nan 0.000 0.552 156 S N -0.514 115.262 115.700 0.127 0.000 2.607 156 S HA 0.447 4.917 4.470 0.001 0.000 0.224 156 S C 1.344 175.972 174.600 0.046 0.000 0.969 156 S CA 0.563 58.804 58.200 0.068 0.000 0.927 156 S CB 0.332 63.536 63.200 0.006 0.000 0.772 156 S HN 0.557 nan 8.310 nan 0.000 0.533 157 A N 2.314 125.165 122.820 0.052 0.000 3.113 157 A HA 0.521 4.842 4.320 0.001 0.000 0.307 157 A C -1.277 176.355 177.584 0.080 0.000 1.025 157 A CA -1.170 50.892 52.037 0.041 0.000 1.012 157 A CB 0.435 19.447 19.000 0.019 0.000 1.085 157 A HN 0.359 nan 8.150 nan 0.000 0.519 158 P HA -0.090 nan 4.420 nan 0.000 0.221 158 P C 1.488 178.869 177.300 0.134 0.000 1.150 158 P CA 1.011 64.201 63.100 0.150 0.000 0.800 158 P CB 0.209 32.033 31.700 0.206 0.000 0.787 159 V N 1.438 121.391 119.914 0.065 0.000 2.323 159 V HA -0.173 3.948 4.120 0.001 0.000 0.244 159 V C 2.926 179.069 176.094 0.081 0.000 1.041 159 V CA 2.487 64.809 62.300 0.037 0.000 1.025 159 V CB -1.595 30.255 31.823 0.045 0.000 0.656 159 V HN 0.265 nan 8.190 nan 0.000 0.451 160 S N -0.030 115.720 115.700 0.083 0.000 2.402 160 S HA -0.189 4.282 4.470 0.001 0.000 0.229 160 S C 1.943 176.595 174.600 0.086 0.000 1.021 160 S CA 1.279 59.511 58.200 0.053 0.000 0.974 160 S CB -0.746 62.475 63.200 0.036 0.000 0.800 160 S HN 0.457 nan 8.310 nan 0.000 0.484 161 F N 3.322 123.250 119.950 -0.036 0.000 2.069 161 F HA -0.011 4.517 4.527 0.002 0.000 0.298 161 F C 2.585 178.358 175.800 -0.045 0.000 1.113 161 F CA 0.827 58.801 58.000 -0.044 0.000 1.214 161 F CB -1.113 37.865 39.000 -0.037 0.000 0.978 161 F HN 0.278 nan 8.300 nan 0.000 0.474 162 A N -0.211 122.617 122.820 0.012 0.000 1.883 162 A HA -0.161 4.160 4.320 0.001 0.000 0.217 162 A C 2.374 179.906 177.584 -0.087 0.000 1.186 162 A CA 2.180 54.171 52.037 -0.076 0.000 0.624 162 A CB -1.441 17.579 19.000 0.033 0.000 0.822 162 A HN 0.276 nan 8.150 nan 0.000 0.444 163 V N 0.318 120.194 119.914 -0.064 0.000 2.287 163 V HA -0.229 3.891 4.120 0.001 0.000 0.248 163 V C 2.596 178.501 176.094 -0.316 0.000 1.053 163 V CA 2.209 64.387 62.300 -0.205 0.000 1.027 163 V CB -0.716 30.963 31.823 -0.240 0.000 0.646 163 V HN 0.535 nan 8.190 nan 0.000 0.447 164 E N -0.219 119.842 120.200 -0.232 0.000 2.106 164 E HA -0.136 4.215 4.350 0.001 0.000 0.192 164 E C 2.156 178.628 176.600 -0.213 0.000 0.984 164 E CA 1.209 57.480 56.400 -0.215 0.000 0.806 164 E CB -0.244 29.371 29.700 -0.142 0.000 0.750 164 E HN 0.582 nan 8.360 nan 0.000 0.458 165 I N 0.859 121.267 120.570 -0.270 0.000 2.179 165 I HA -0.276 3.895 4.170 0.001 0.000 0.242 165 I C 2.467 178.500 176.117 -0.140 0.000 1.088 165 I CA 0.925 62.070 61.300 -0.258 0.000 1.357 165 I CB -0.255 37.513 38.000 -0.387 0.000 1.051 165 I HN 0.040 nan 8.210 nan 0.000 0.409 166 L N 0.295 121.464 121.223 -0.090 0.000 2.083 166 L HA -0.220 4.121 4.340 0.001 0.000 0.209 166 L C 2.566 179.466 176.870 0.050 0.000 1.083 166 L CA 1.438 56.297 54.840 0.031 0.000 0.752 166 L CB -0.568 41.602 42.059 0.183 0.000 0.899 166 L HN 0.179 nan 8.230 nan 0.000 0.433 167 K N -0.514 119.852 120.400 -0.057 0.000 2.032 167 K HA -0.198 4.123 4.320 0.001 0.000 0.209 167 K C 2.412 178.997 176.600 -0.025 0.000 1.048 167 K CA 1.759 58.015 56.287 -0.052 0.000 0.927 167 K CB -0.293 32.078 32.500 -0.215 0.000 0.712 167 K HN 0.129 nan 8.250 nan 0.000 0.441 168 S N 0.970 116.633 115.700 -0.062 0.000 2.399 168 S HA -0.061 4.410 4.470 0.001 0.000 0.231 168 S C 1.672 176.257 174.600 -0.025 0.000 1.022 168 S CA 0.855 59.026 58.200 -0.048 0.000 0.983 168 S CB -0.096 63.062 63.200 -0.070 0.000 0.803 168 S HN 0.219 nan 8.310 nan 0.000 0.480 169 L N 0.819 122.031 121.223 -0.019 0.000 2.599 169 L HA 0.234 4.575 4.340 0.001 0.000 0.230 169 L C 1.652 178.531 176.870 0.016 0.000 1.141 169 L CA 0.389 55.226 54.840 -0.005 0.000 0.877 169 L CB -0.604 41.449 42.059 -0.011 0.000 1.009 169 L HN 0.558 nan 8.230 nan 0.000 0.447 170 G N 0.500 109.318 108.800 0.030 0.000 2.179 170 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 170 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 170 G C 0.567 175.504 174.900 0.061 0.000 1.010 170 G CA 0.326 45.452 45.100 0.045 0.000 0.736 170 G HN 0.399 nan 8.290 nan 0.000 0.513 171 L N -1.229 120.046 121.223 0.086 0.000 2.728 171 L HA 0.434 4.775 4.340 0.001 0.000 0.238 171 L C 0.996 177.947 176.870 0.135 0.000 1.143 171 L CA -0.408 54.486 54.840 0.089 0.000 0.937 171 L CB 0.294 42.397 42.059 0.075 0.000 1.225 171 L HN 0.196 nan 8.230 nan 0.000 0.507 172 F N 1.903 121.855 119.950 0.003 0.000 2.606 172 F HA 0.458 4.986 4.527 0.002 0.000 0.347 172 F C 1.120 176.926 175.800 0.009 0.000 1.207 172 F CA -0.944 57.061 58.000 0.009 0.000 1.306 172 F CB -0.308 38.696 39.000 0.006 0.000 1.657 172 F HN -0.091 nan 8.300 nan 0.000 0.606 173 G N 2.641 111.342 108.800 -0.165 0.000 2.531 173 G HA2 0.245 4.206 3.960 0.001 0.000 0.281 173 G HA3 0.245 4.206 3.960 0.001 0.000 0.281 173 G C -1.648 173.077 174.900 -0.293 0.000 1.382 173 G CA -0.900 44.102 45.100 -0.164 0.000 1.045 173 G HN 0.222 nan 8.290 nan 0.000 0.533 174 P HA -0.073 nan 4.420 nan 0.000 0.217 174 P C 0.989 178.170 177.300 -0.198 0.000 1.150 174 P CA 1.240 64.230 63.100 -0.184 0.000 0.832 174 P CB 0.334 31.969 31.700 -0.109 0.000 0.787 175 E N 0.725 120.826 120.200 -0.165 0.000 2.031 175 E HA -0.113 4.238 4.350 0.001 0.000 0.193 175 E C 2.395 178.887 176.600 -0.180 0.000 0.994 175 E CA 1.662 57.973 56.400 -0.149 0.000 0.800 175 E CB -1.224 28.420 29.700 -0.094 0.000 0.752 175 E HN 0.181 nan 8.360 nan 0.000 0.447 176 A N 0.959 123.648 122.820 -0.217 0.000 1.883 176 A HA -0.295 4.026 4.320 0.001 0.000 0.217 176 A C 2.195 179.565 177.584 -0.357 0.000 1.186 176 A CA 1.910 53.816 52.037 -0.220 0.000 0.624 176 A CB -0.628 18.231 19.000 -0.236 0.000 0.822 176 A HN 0.302 nan 8.150 nan 0.000 0.444 177 E N -0.320 119.454 120.200 -0.709 0.000 2.077 177 E HA -0.116 4.235 4.350 0.001 0.000 0.193 177 E C 2.137 178.646 176.600 -0.152 0.000 0.989 177 E CA 1.000 57.070 56.400 -0.550 0.000 0.800 177 E CB -0.258 29.124 29.700 -0.529 0.000 0.746 177 E HN 0.546 nan 8.360 nan 0.000 0.452 178 A N 1.196 123.917 122.820 -0.165 0.000 1.902 178 A HA -0.197 4.124 4.320 0.001 0.000 0.217 178 A C 1.965 179.498 177.584 -0.086 0.000 1.181 178 A CA 1.531 53.502 52.037 -0.111 0.000 0.623 178 A CB -0.387 18.534 19.000 -0.133 0.000 0.818 178 A HN 0.224 nan 8.150 nan 0.000 0.443 179 E N -0.212 119.939 120.200 -0.082 0.000 2.158 179 E HA -0.010 4.341 4.350 0.001 0.000 0.191 179 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