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_C 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 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 R N 1.574 122.073 120.500 -0.002 0.000 2.621 3 R HA 0.778 5.118 4.340 0.000 0.000 0.292 3 R C -1.018 175.275 176.300 -0.013 0.000 0.969 3 R CA -0.862 55.233 56.100 -0.008 0.000 0.887 3 R CB 2.174 32.475 30.300 0.003 0.000 1.180 3 R HN 0.502 nan 8.270 nan 0.000 0.450 4 I N 1.757 122.298 120.570 -0.049 0.000 2.466 4 I HA 0.399 4.569 4.170 0.000 0.000 0.289 4 I C -0.199 175.841 176.117 -0.129 0.000 1.026 4 I CA -0.869 60.382 61.300 -0.083 0.000 1.078 4 I CB 2.138 40.072 38.000 -0.111 0.000 1.249 4 I HN 0.647 nan 8.210 nan 0.000 0.429 5 A N 7.779 130.514 122.820 -0.141 0.000 2.328 5 A HA 0.714 5.034 4.320 0.000 0.000 0.284 5 A C -0.416 177.012 177.584 -0.259 0.000 1.160 5 A CA -0.237 51.685 52.037 -0.193 0.000 0.818 5 A CB 0.233 19.115 19.000 -0.197 0.000 1.087 5 A HN 0.677 nan 8.150 nan 0.000 0.504 6 I N 2.392 122.798 120.570 -0.273 0.000 2.355 6 I HA 0.385 4.555 4.170 0.000 0.000 0.288 6 I C 0.548 176.580 176.117 -0.142 0.000 0.999 6 I CA -0.324 60.841 61.300 -0.225 0.000 1.163 6 I CB 1.839 39.680 38.000 -0.266 0.000 1.316 6 I HN 0.692 nan 8.210 nan 0.000 0.454 7 A N 8.418 131.147 122.820 -0.152 0.000 2.650 7 A HA 0.554 4.874 4.320 0.000 0.000 0.320 7 A C 0.057 177.672 177.584 0.052 0.000 1.466 7 A CA -0.390 51.584 52.037 -0.105 0.000 1.099 7 A CB -0.200 18.544 19.000 -0.427 0.000 1.136 7 A HN 0.691 nan 8.150 nan 0.000 0.532 8 L N 1.173 122.426 121.223 0.049 0.000 2.476 8 L HA 0.573 4.913 4.340 0.000 0.000 0.255 8 L C 0.770 177.700 176.870 0.100 0.000 1.218 8 L CA -0.039 54.750 54.840 -0.086 0.000 0.819 8 L CB 0.722 42.603 42.059 -0.298 0.000 1.119 8 L HN 0.696 nan 8.230 nan 0.000 0.485 9 A N 0.018 122.903 122.820 0.108 0.000 2.602 9 A HA 0.460 4.780 4.320 0.000 0.000 0.290 9 A C -1.342 176.327 177.584 0.142 0.000 1.114 9 A CA -0.733 51.344 52.037 0.068 0.000 0.683 9 A CB 1.260 20.247 19.000 -0.021 0.000 1.281 9 A HN 0.513 nan 8.150 nan 0.000 0.416 10 Q N 1.359 121.174 119.800 0.024 0.000 2.304 10 Q HA 0.114 4.454 4.340 0.000 0.000 0.301 10 Q C -0.629 175.389 176.000 0.031 0.000 1.063 10 Q CA 1.327 57.145 55.803 0.026 0.000 0.947 10 Q CB 0.141 28.855 28.738 -0.039 0.000 1.201 10 Q HN 0.688 nan 8.270 nan 0.000 0.389 11 D N 0.783 121.188 120.400 0.007 0.000 2.870 11 D HA -0.211 4.429 4.640 0.000 0.000 0.228 11 D C -0.086 176.220 176.300 0.011 0.000 1.147 11 D CA 0.698 54.679 54.000 -0.032 0.000 0.757 11 D CB -1.974 38.820 40.800 -0.009 0.000 1.091 11 D HN 0.514 nan 8.370 nan 0.000 0.429 12 F N -0.463 119.483 119.950 -0.007 0.000 2.506 12 F HA 0.449 4.976 4.527 0.000 0.000 0.351 12 F C 0.728 176.476 175.800 -0.087 0.000 1.136 12 F CA -0.933 57.059 58.000 -0.015 0.000 1.298 12 F CB 0.659 39.658 39.000 -0.002 0.000 1.145 12 F HN 0.024 nan 8.300 nan 0.000 0.593 13 A N 3.200 125.988 122.820 -0.053 0.000 2.410 13 A HA 0.198 4.518 4.320 0.000 0.000 0.292 13 A C 0.757 178.117 177.584 -0.374 0.000 1.232 13 A CA -0.448 51.287 52.037 -0.503 0.000 0.893 13 A CB -0.695 17.642 19.000 -1.104 0.000 1.131 13 A HN 0.896 nan 8.150 nan 0.000 0.530 14 D N 1.861 122.142 120.400 -0.198 0.000 2.133 14 D HA -0.245 4.395 4.640 0.000 0.000 0.195 14 D C 1.441 177.825 176.300 0.140 0.000 0.997 14 D CA 2.472 56.487 54.000 0.025 0.000 0.840 14 D CB -0.231 40.603 40.800 0.058 0.000 0.947 14 D HN 0.976 nan 8.370 nan 0.000 0.452 15 W N 1.146 122.493 121.300 0.077 0.000 2.800 15 W HA 0.178 4.838 4.660 0.000 0.000 0.249 15 W C 1.389 177.947 176.519 0.066 0.000 1.294 15 W CA 0.018 57.399 57.345 0.059 0.000 1.402 15 W CB -0.311 29.166 29.460 0.028 0.000 1.126 15 W HN -0.080 nan 8.180 nan 0.000 0.652 16 E N 1.497 121.426 120.200 -0.450 0.000 2.086 16 E HA -0.099 4.251 4.350 0.000 0.000 0.190 16 E C -0.456 176.129 176.600 -0.024 0.000 0.975 16 E CA 0.965 57.155 56.400 -0.349 0.000 0.813 16 E CB -0.968 28.393 29.700 -0.565 0.000 0.768 16 E HN 0.216 nan 8.360 nan 0.000 0.457 17 P HA 0.200 nan 4.420 nan 0.000 0.267 17 P C 0.692 178.051 177.300 0.099 0.000 1.289 17 P CA 0.494 63.654 63.100 0.099 0.000 0.866 17 P CB 0.697 32.428 31.700 0.051 0.000 1.309 18 A N 0.991 123.875 122.820 0.107 0.000 1.855 18 A HA -0.148 4.172 4.320 0.000 0.000 0.215 18 A C 2.103 179.733 177.584 0.077 0.000 1.191 18 A CA 1.449 53.552 52.037 0.110 0.000 0.613 18 A CB -1.545 17.535 19.000 0.133 0.000 0.829 18 A HN 0.193 nan 8.150 nan 0.000 0.442 19 L N -0.679 120.573 121.223 0.049 0.000 2.046 19 L HA -0.105 4.235 4.340 0.000 0.000 0.208 19 L C 2.278 179.175 176.870 0.045 0.000 1.077 19 L CA 2.057 56.904 54.840 0.012 0.000 0.747 19 L CB -0.713 41.278 42.059 -0.114 0.000 0.896 19 L HN 0.385 nan 8.230 nan 0.000 0.432 20 L N -0.073 121.175 121.223 0.041 0.000 2.012 20 L HA -0.145 4.196 4.340 0.000 0.000 0.210 20 L C 2.477 179.356 176.870 0.016 0.000 1.073 20 L CA 2.295 57.145 54.840 0.016 0.000 0.748 20 L CB -1.196 40.845 42.059 -0.030 0.000 0.891 20 L HN 0.279 nan 8.230 nan 0.000 0.431 21 A N -0.530 122.305 122.820 0.025 0.000 1.873 21 A HA -0.052 4.268 4.320 0.000 0.000 0.215 21 A C 2.455 180.047 177.584 0.014 0.000 1.186 21 A CA 1.933 53.981 52.037 0.019 0.000 0.616 21 A CB -1.305 17.742 19.000 0.077 0.000 0.823 21 A HN 0.606 nan 8.150 nan 0.000 0.442 22 A N -0.148 122.684 122.820 0.020 0.000 1.877 22 A HA 0.138 4.458 4.320 0.000 0.000 0.216 22 A C 2.521 180.046 177.584 -0.098 0.000 1.186 22 A CA 2.282 54.297 52.037 -0.038 0.000 0.620 22 A CB -1.065 17.928 19.000 -0.012 0.000 0.822 22 A HN 1.056 nan 8.150 nan 0.000 0.443 23 A N -0.215 122.625 122.820 0.034 0.000 1.873 23 A HA 0.187 4.507 4.320 0.000 0.000 0.215 23 A C 2.537 180.195 177.584 0.123 0.000 1.186 23 A CA 2.129 54.274 52.037 0.180 0.000 0.616 23 A CB -1.106 18.066 19.000 0.285 0.000 0.823 23 A HN 1.064 nan 8.150 nan 0.000 0.442 24 A N -0.281 122.578 122.820 0.066 0.000 1.883 24 A HA -0.191 4.129 4.320 0.000 0.000 0.217 24 A C 2.285 179.880 177.584 0.018 0.000 1.186 24 A CA 1.983 54.046 52.037 0.042 0.000 0.624 24 A CB -0.486 18.516 19.000 0.003 0.000 0.822 24 A HN 0.566 nan 8.150 nan 0.000 0.444 25 R N -0.946 119.544 120.500 -0.018 0.000 2.057 25 R HA -0.028 4.312 4.340 0.000 0.000 0.229 25 R C 2.284 178.555 176.300 -0.048 0.000 1.136 25 R CA 1.736 57.819 56.100 -0.029 0.000 0.952 25 R CB -0.238 30.046 30.300 -0.028 0.000 0.848 25 R HN 0.451 nan 8.270 nan 0.000 0.430 26 S N -0.800 114.818 115.700 -0.138 0.000 2.439 26 S HA 0.014 4.484 4.470 0.000 0.000 0.224 26 S C 1.118 175.639 174.600 -0.131 0.000 1.029 26 S CA 0.540 58.610 58.200 -0.216 0.000 0.946 26 S CB 0.006 62.954 63.200 -0.420 0.000 0.797 26 S HN 0.343 nan 8.310 nan 0.000 0.504 27 Y N 0.502 120.828 120.300 0.042 0.000 2.522 27 Y HA 0.415 4.965 4.550 0.000 0.000 0.277 27 Y C 1.503 177.420 175.900 0.029 0.000 1.104 27 Y CA -0.091 58.031 58.100 0.038 0.000 1.260 27 Y CB -0.131 38.359 38.460 0.049 0.000 1.151 27 Y HN 0.100 nan 8.280 nan 0.000 0.539 28 L N -1.425 119.907 121.223 0.181 0.000 2.693 28 L HA 0.377 4.717 4.340 0.000 0.000 0.235 28 L C 1.384 178.293 176.870 0.066 0.000 1.127 28 L CA 0.478 55.385 54.840 0.112 0.000 0.914 28 L CB 0.088 42.211 42.059 0.108 0.000 1.193 28 L HN 0.295 nan 8.230 nan 0.000 0.502 29 G N 1.019 109.851 108.800 0.053 0.000 2.179 29 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 29 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 29 G C 0.231 175.142 174.900 0.018 0.000 1.010 29 G CA 0.225 45.344 45.100 0.031 0.000 0.736 29 G HN 0.133 nan 8.290 nan 0.000 0.513 30 V N 0.258 120.180 119.914 0.015 0.000 2.686 30 V HA 0.381 4.501 4.120 0.000 0.000 0.295 30 V C 0.878 176.967 176.094 -0.010 0.000 1.055 30 V CA -0.139 62.162 62.300 0.002 0.000 1.050 30 V CB 1.792 33.613 31.823 -0.003 0.000 0.984 30 V HN 0.483 nan 8.190 nan 0.000 0.482 31 E N 3.943 124.134 120.200 -0.014 0.000 2.259 31 E HA 0.329 4.679 4.350 0.000 0.000 0.281 31 E C -1.205 175.367 176.600 -0.046 0.000 1.027 31 E CA -0.665 55.723 56.400 -0.020 0.000 0.838 31 E CB 0.878 30.571 29.700 -0.011 0.000 1.066 31 E HN 0.441 nan 8.360 nan 0.000 0.401 32 I N 4.992 125.524 120.570 -0.063 0.000 2.378 32 I HA 0.228 4.398 4.170 0.000 0.000 0.291 32 I C -0.410 175.615 176.117 -0.153 0.000 0.992 32 I CA -0.847 60.364 61.300 -0.148 0.000 1.154 32 I CB 1.382 39.264 38.000 -0.197 0.000 1.315 32 I HN 0.327 nan 8.210 nan 0.000 0.448 33 V N 6.647 126.448 119.914 -0.187 0.000 2.357 33 V HA 0.296 4.417 4.120 0.000 0.000 0.284 33 V C -0.333 175.636 176.094 -0.209 0.000 1.018 33 V CA -0.651 61.578 62.300 -0.117 0.000 0.841 33 V CB 0.989 32.784 31.823 -0.046 0.000 0.991 33 V HN 0.613 nan 8.190 nan 0.000 0.437 34 H N 2.751 121.804 119.070 -0.027 0.000 2.489 34 H HA 0.759 5.315 4.556 0.000 0.000 0.322 34 H C 0.243 175.568 175.328 -0.006 0.000 1.091 34 H CA 0.325 56.346 56.048 -0.045 0.000 1.291 34 H CB 1.523 31.246 29.762 -0.065 0.000 1.436 34 H HN 0.871 nan 8.280 nan 0.000 0.480 35 A N 2.324 125.222 122.820 0.130 0.000 2.423 35 A HA 0.711 5.031 4.320 0.000 0.000 0.304 35 A C -0.313 177.411 177.584 0.234 0.000 1.104 35 A CA -0.595 51.549 52.037 0.178 0.000 0.757 35 A CB 1.173 20.305 19.000 0.221 0.000 1.313 35 A HN 0.730 nan 8.150 nan 0.000 0.423 36 T N -1.434 113.197 114.554 0.128 0.000 2.916 36 T HA 0.639 4.989 4.350 0.000 0.000 0.292 36 T C -2.489 171.917 174.700 -0.490 0.000 1.055 36 T CA -1.804 60.247 62.100 -0.082 0.000 1.009 36 T CB 1.678 70.502 68.868 -0.074 0.000 1.118 36 T HN 0.167 nan 8.240 nan 0.000 0.497 37 P HA -0.128 nan 4.420 nan 0.000 0.216 37 P C 0.830 177.863 177.300 -0.444 0.000 1.154 37 P CA 1.560 63.998 63.100 -1.104 0.000 0.865 37 P CB 0.007 31.280 31.700 -0.712 0.000 0.789 38 D N -2.727 117.513 120.400 -0.266 0.000 2.398 38 D HA 0.240 4.881 4.640 0.000 0.000 0.210 38 D C 0.944 177.195 176.300 -0.081 0.000 1.094 38 D CA 0.176 54.094 54.000 -0.135 0.000 0.839 38 D CB -0.395 40.341 40.800 -0.106 0.000 0.963 38 D HN 0.174 nan 8.370 nan 0.000 0.506 42 V N -2.634 117.307 119.914 0.045 0.000 3.102 42 V HA 0.958 5.078 4.120 0.000 0.000 0.312 42 V C -0.756 175.393 176.094 0.091 0.000 1.135 42 V CA -0.551 61.790 62.300 0.068 0.000 1.022 42 V CB 2.178 34.069 31.823 0.114 0.000 1.056 42 V HN 0.584 nan 8.190 nan 0.000 0.436 43 T N 2.376 116.960 114.554 0.050 0.000 2.792 43 T HA 0.591 4.941 4.350 0.000 0.000 0.280 43 T C 0.233 174.860 174.700 -0.122 0.000 0.990 43 T CA 0.103 62.195 62.100 -0.014 0.000 0.960 43 T CB 1.228 70.077 68.868 -0.031 0.000 0.939 43 T HN 1.340 nan 8.240 nan 0.000 0.439 47 G N 0.126 108.866 108.800 -0.099 0.000 2.176 47 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 47 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 47 G C 0.432 175.296 174.900 -0.060 0.000 0.986 47 G CA 0.033 45.093 45.100 -0.067 0.000 0.643 47 G HN 0.772 nan 8.290 nan 0.000 0.522 48 L N 0.860 122.032 121.223 -0.085 0.000 2.477 48 L HA 0.311 4.651 4.340 0.000 0.000 0.272 48 L C 0.853 177.714 176.870 -0.016 0.000 1.157 48 L CA -0.030 54.786 54.840 -0.040 0.000 0.889 48 L CB 0.764 42.812 42.059 -0.019 0.000 1.158 48 L HN 0.141 nan 8.230 nan 0.000 0.473 49 K N 3.584 123.987 120.400 0.005 0.000 2.250 49 K HA 0.334 4.654 4.320 0.000 0.000 0.280 49 K C -1.009 175.612 176.600 0.035 0.000 1.098 49 K CA -0.331 55.967 56.287 0.018 0.000 0.916 49 K CB 0.608 33.113 32.500 0.007 0.000 1.209 49 K HN 0.322 nan 8.250 nan 0.000 0.461 50 V N 4.224 124.179 119.914 0.068 0.000 2.394 50 V HA 0.271 4.391 4.120 0.000 0.000 0.282 50 V C -0.124 175.985 176.094 0.025 0.000 1.031 50 V CA -0.786 61.545 62.300 0.053 0.000 0.881 50 V CB 1.610 33.496 31.823 0.105 0.000 0.982 50 V HN 0.752 nan 8.190 nan 0.000 0.451 51 T N 7.768 122.324 114.554 0.004 0.000 2.733 51 T HA 0.386 4.736 4.350 0.000 0.000 0.294 51 T C -1.898 172.804 174.700 0.003 0.000 0.956 51 T CA -0.651 61.453 62.100 0.006 0.000 0.987 51 T CB 1.148 70.020 68.868 0.007 0.000 0.920 51 T HN 0.596 nan 8.240 nan 0.000 0.470 52 P HA 0.341 nan 4.420 nan 0.000 0.277 52 P C 0.250 177.583 177.300 0.055 0.000 1.271 52 P CA -0.473 62.655 63.100 0.046 0.000 0.795 52 P CB 1.178 32.910 31.700 0.054 0.000 1.101 53 D N -1.409 119.040 120.400 0.081 0.000 2.162 53 D HA -0.007 4.633 4.640 0.000 0.000 0.203 53 D C 0.889 177.220 176.300 0.052 0.000 0.967 53 D CA 1.479 55.516 54.000 0.062 0.000 0.840 53 D CB 0.413 41.251 40.800 0.064 0.000 0.972 53 D HN 0.374 nan 8.370 nan 0.000 0.482 54 T N -1.381 113.211 114.554 0.062 0.000 2.661 54 T HA 0.301 4.651 4.350 0.000 0.000 0.305 54 T C -1.353 173.394 174.700 0.079 0.000 1.441 54 T CA -0.602 61.535 62.100 0.062 0.000 0.999 54 T CB 1.385 70.292 68.868 0.065 0.000 1.650 54 T HN 0.036 nan 8.240 nan 0.000 0.489 55 S N 0.285 116.035 115.700 0.084 0.000 2.722 55 S HA 0.546 5.016 4.470 0.000 0.000 0.292 55 S C 0.604 175.339 174.600 0.225 0.000 1.135 55 S CA -0.561 57.699 58.200 0.100 0.000 1.003 55 S CB 0.598 63.824 63.200 0.044 0.000 1.067 55 S HN 0.622 nan 8.310 nan 0.000 0.546 56 Y N 1.096 121.405 120.300 0.017 0.000 2.128 56 Y HA -0.096 4.454 4.550 0.000 0.000 0.284 56 Y C 2.118 178.048 175.900 0.051 0.000 1.154 56 Y CA 1.346 59.462 58.100 0.028 0.000 1.149 56 Y CB -1.139 37.331 38.460 0.018 0.000 0.976 56 Y HN 0.646 nan 8.280 nan 0.000 0.505 57 D N -0.517 120.012 120.400 0.215 0.000 2.182 57 D HA -0.135 4.505 4.640 0.000 0.000 0.201 57 D C 2.154 178.517 176.300 0.106 0.000 0.986 57 D CA 1.394 55.473 54.000 0.132 0.000 0.847 57 D CB -0.390 40.462 40.800 0.085 0.000 0.942 57 D HN 0.309 nan 8.370 nan 0.000 0.467 58 A N 0.123 123.006 122.820 0.104 0.000 2.167 58 A HA 0.064 4.384 4.320 0.000 0.000 0.214 58 A C 1.101 178.739 177.584 0.089 0.000 1.151 58 A CA -0.047 52.037 52.037 0.078 0.000 0.735 58 A CB -0.319 18.720 19.000 0.064 0.000 0.802 58 A HN 0.168 nan 8.150 nan 0.000 0.467 59 L N 1.396 122.699 121.223 0.133 0.000 2.477 59 L HA 0.126 4.466 4.340 0.000 0.000 0.272 59 L C -0.406 176.553 176.870 0.148 0.000 1.157 59 L CA -0.151 54.797 54.840 0.181 0.000 0.889 59 L CB 0.287 42.495 42.059 0.249 0.000 1.158 59 L HN 0.173 nan 8.230 nan 0.000 0.473 60 D N 6.142 126.578 120.400 0.059 0.000 2.471 60 D HA 0.241 4.881 4.640 0.000 0.000 0.245 60 D C -1.722 174.435 176.300 -0.239 0.000 1.116 60 D CA -2.075 51.869 54.000 -0.094 0.000 0.853 60 D CB 2.139 42.907 40.800 -0.053 0.000 1.123 60 D HN 0.169 nan 8.370 nan 0.000 0.540 61 P HA -0.124 nan 4.420 nan 0.000 0.231 61 P C 1.513 178.621 177.300 -0.320 0.000 1.158 61 P CA 0.163 62.797 63.100 -0.776 0.000 0.763 61 P CB 0.565 31.582 31.700 -1.138 0.000 0.805 62 V N 2.215 122.004 119.914 -0.210 0.000 2.392 62 V HA -0.191 3.929 4.120 0.000 0.000 0.249 62 V C 1.438 177.485 176.094 -0.078 0.000 1.059 62 V CA 2.804 65.031 62.300 -0.121 0.000 1.051 62 V CB -0.749 31.022 31.823 -0.087 0.000 0.658 62 V HN 0.215 nan 8.190 nan 0.000 0.455 63 D N -1.906 118.458 120.400 -0.060 0.000 2.479 63 D HA 0.194 4.834 4.640 0.000 0.000 0.218 63 D C 0.194 176.493 176.300 -0.001 0.000 1.177 63 D CA -0.083 53.902 54.000 -0.025 0.000 0.830 63 D CB -0.192 40.600 40.800 -0.015 0.000 1.014 63 D HN 0.476 nan 8.370 nan 0.000 0.503 64 I N 1.009 121.585 120.570 0.009 0.000 2.418 64 I HA 0.196 4.366 4.170 0.000 0.000 0.287 64 I C 0.339 176.532 176.117 0.127 0.000 1.008 64 I CA -0.643 60.715 61.300 0.097 0.000 1.104 64 I CB 2.289 40.431 38.000 0.236 0.000 1.264 64 I HN -0.273 nan 8.210 nan 0.000 0.438 65 D N 4.936 125.388 120.400 0.088 0.000 2.289 65 D HA 0.148 4.788 4.640 0.000 0.000 0.207 65 D C 0.515 176.870 176.300 0.091 0.000 0.966 65 D CA 0.684 54.723 54.000 0.065 0.000 0.868 65 D CB 0.851 41.665 40.800 0.022 0.000 0.943 65 D HN 0.599 nan 8.370 nan 0.000 0.514 66 A N 0.451 123.328 122.820 0.094 0.000 2.604 66 A HA 0.518 4.838 4.320 0.000 0.000 0.295 66 A C -1.962 175.535 177.584 -0.145 0.000 1.067 66 A CA -0.646 51.395 52.037 0.007 0.000 0.683 66 A CB 1.672 20.631 19.000 -0.067 0.000 1.281 66 A HN 0.054 nan 8.150 nan 0.000 0.407 67 L N 1.782 122.812 121.223 -0.321 0.000 2.325 67 L HA 0.782 5.122 4.340 0.000 0.000 0.281 67 L C -1.394 175.279 176.870 -0.328 0.000 1.004 67 L CA -0.377 54.121 54.840 -0.570 0.000 0.823 67 L CB 1.675 43.094 42.059 -1.067 0.000 1.236 67 L HN 0.482 nan 8.230 nan 0.000 0.415 68 V N 6.799 126.555 119.914 -0.264 0.000 2.487 68 V HA 0.511 4.631 4.120 0.000 0.000 0.298 68 V C -0.186 175.858 176.094 -0.084 0.000 1.028 68 V CA -0.355 61.865 62.300 -0.133 0.000 0.860 68 V CB 1.760 33.503 31.823 -0.133 0.000 0.991 68 V HN 0.616 nan 8.190 nan 0.000 0.427 69 I N 7.600 128.175 120.570 0.007 0.000 2.420 69 I HA 0.379 4.549 4.170 0.000 0.000 0.282 69 I C -2.361 173.763 176.117 0.012 0.000 1.019 69 I CA -1.847 59.446 61.300 -0.013 0.000 1.130 69 I CB 2.199 40.172 38.000 -0.045 0.000 1.262 69 I HN 0.410 nan 8.210 nan 0.000 0.454 70 P HA 0.167 nan 4.420 nan 0.000 0.274 70 P C 0.272 177.567 177.300 -0.008 0.000 1.237 70 P CA 0.019 63.090 63.100 -0.048 0.000 0.793 70 P CB 1.176 32.866 31.700 -0.016 0.000 0.977 71 G N -0.219 108.494 108.800 -0.144 0.000 2.489 71 G HA2 0.568 4.529 3.960 0.000 0.000 0.271 71 G HA3 0.568 4.529 3.960 0.000 0.000 0.271 71 G C 0.077 175.079 174.900 0.169 0.000 1.427 71 G CA -0.112 44.935 45.100 -0.088 0.000 1.057 71 G HN 0.841 nan 8.290 nan 0.000 0.532 72 G N -2.807 106.127 108.800 0.223 0.000 2.357 72 G HA2 0.132 4.092 3.960 0.000 0.000 0.289 72 G HA3 0.132 4.092 3.960 0.000 0.000 0.289 72 G C 0.158 175.256 174.900 0.329 0.000 1.302 72 G CA -0.322 44.919 45.100 0.235 0.000 0.936 72 G HN 0.751 nan 8.290 nan 0.000 0.513 73 L N 1.151 122.489 121.223 0.193 0.000 2.592 73 L HA 0.119 4.459 4.340 0.000 0.000 0.227 73 L C 2.884 179.817 176.870 0.106 0.000 1.127 73 L CA 1.170 56.104 54.840 0.157 0.000 0.884 73 L CB -0.004 42.105 42.059 0.083 0.000 1.065 73 L HN 0.675 nan 8.230 nan 0.000 0.457 74 S N -0.760 114.935 115.700 -0.009 0.000 2.399 74 S HA -0.163 4.307 4.470 0.000 0.000 0.231 74 S C 1.696 176.144 174.600 -0.253 0.000 1.022 74 S CA 0.485 58.531 58.200 -0.257 0.000 0.983 74 S CB -0.381 62.507 63.200 -0.521 0.000 0.803 74 S HN 0.459 nan 8.310 nan 0.000 0.480 75 W N 2.816 124.145 121.300 0.048 0.000 2.408 75 W HA -0.034 4.626 4.660 0.000 0.000 0.311 75 W C 2.743 179.280 176.519 0.031 0.000 1.190 75 W CA 1.242 58.620 57.345 0.056 0.000 1.321 75 W CB -0.802 28.712 29.460 0.091 0.000 1.143 75 W HN 0.664 nan 8.180 nan 0.000 0.501 76 E N 1.055 121.423 120.200 0.280 0.000 2.204 76 E HA -0.200 4.150 4.350 0.000 0.000 0.195 76 E C 1.631 178.280 176.600 0.082 0.000 0.990 76 E CA 1.180 57.670 56.400 0.150 0.000 0.821 76 E CB -0.647 29.130 29.700 0.129 0.000 0.750 76 E HN 0.236 nan 8.360 nan 0.000 0.477 77 K N 0.059 120.494 120.400 0.060 0.000 2.439 77 K HA 0.021 4.341 4.320 0.000 0.000 0.197 77 K C 1.076 177.673 176.600 -0.004 0.000 1.041 77 K CA 0.561 56.857 56.287 0.015 0.000 0.970 77 K CB 0.097 32.593 32.500 -0.007 0.000 0.773 77 K HN 0.408 nan 8.250 nan 0.000 0.479 78 G N 1.719 110.519 108.800 -0.000 0.000 2.132 78 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 78 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 78 G C 0.550 175.418 174.900 -0.053 0.000 0.989 78 G CA 0.747 45.837 45.100 -0.016 0.000 0.676 78 G HN 0.392 nan 8.290 nan 0.000 0.522 79 T N -2.811 111.681 114.554 -0.103 0.000 3.296 79 T HA 0.726 5.076 4.350 0.000 0.000 0.285 79 T C 0.927 175.477 174.700 -0.250 0.000 1.014 79 T CA 1.103 63.120 62.100 -0.139 0.000 0.920 79 T CB 0.810 69.607 68.868 -0.119 0.000 1.143 79 T HN 1.651 nan 8.240 nan 0.000 0.522 80 A N 1.384 123.991 122.820 -0.354 0.000 2.483 80 A HA 0.736 5.056 4.320 0.000 0.000 0.238 80 A C 0.947 178.353 177.584 -0.297 0.000 1.070 80 A CA -0.202 51.447 52.037 -0.646 0.000 0.770 80 A CB -0.323 18.067 19.000 -1.017 0.000 1.008 80 A HN 0.956 nan 8.150 nan 0.000 0.497 81 A N 1.946 124.613 122.820 -0.255 0.000 2.407 81 A HA 0.430 4.750 4.320 0.000 0.000 0.248 81 A C -0.148 177.494 177.584 0.097 0.000 1.082 81 A CA -0.413 51.597 52.037 -0.045 0.000 0.785 81 A CB -0.011 19.004 19.000 0.024 0.000 1.020 81 A HN 0.783 nan 8.150 nan 0.000 0.489 82 D N 1.685 122.149 120.400 0.107 0.000 2.371 82 D HA 0.250 4.890 4.640 0.000 0.000 0.256 82 D C 0.739 177.142 176.300 0.173 0.000 1.193 82 D CA 0.347 54.431 54.000 0.140 0.000 0.881 82 D CB 0.984 41.845 40.800 0.101 0.000 1.143 82 D HN 0.437 nan 8.370 nan 0.000 0.473 83 L N 1.613 122.933 121.223 0.162 0.000 2.590 83 L HA 0.162 4.503 4.340 0.000 0.000 0.227 83 L C 2.392 179.298 176.870 0.060 0.000 1.099 83 L CA -0.009 54.897 54.840 0.110 0.000 0.872 83 L CB 0.211 42.327 42.059 0.094 0.000 1.088 83 L HN 0.447 nan 8.230 nan 0.000 0.479 84 G N 0.929 109.769 108.800 0.067 0.000 2.529 84 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 84 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 84 G C 1.559 176.489 174.900 0.049 0.000 1.177 84 G CA 1.017 46.145 45.100 0.047 0.000 0.773 84 G HN 0.445 nan 8.290 nan 0.000 0.573 85 G N 0.528 109.365 108.800 0.062 0.000 2.421 85 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 85 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 85 G C 1.768 176.716 174.900 0.079 0.000 1.171 85 G CA 1.130 46.269 45.100 0.064 0.000 0.775 85 G HN 0.435 nan 8.290 nan 0.000 0.543 86 L N 0.746 122.017 121.223 0.080 0.000 2.027 86 L HA 0.044 4.384 4.340 0.000 0.000 0.206 86 L C 2.909 179.855 176.870 0.127 0.000 1.074 86 L CA 1.401 56.298 54.840 0.094 0.000 0.745 86 L CB -0.602 41.437 42.059 -0.033 0.000 0.898 86 L HN 0.078 nan 8.230 nan 0.000 0.433 87 V N -0.391 119.546 119.914 0.040 0.000 2.343 87 V HA -0.259 3.861 4.120 0.000 0.000 0.247 87 V C 2.694 178.842 176.094 0.090 0.000 1.051 87 V CA 1.866 64.184 62.300 0.030 0.000 1.036 87 V CB -0.611 31.199 31.823 -0.022 0.000 0.654 87 V HN 0.375 nan 8.190 nan 0.000 0.451 88 K N 0.123 120.564 120.400 0.068 0.000 2.097 88 K HA -0.097 4.223 4.320 0.000 0.000 0.205 88 K C 2.244 178.881 176.600 0.062 0.000 1.050 88 K CA 1.146 57.465 56.287 0.054 0.000 0.938 88 K CB -0.439 32.081 32.500 0.034 0.000 0.718 88 K HN 0.291 nan 8.250 nan 0.000 0.442 89 R N -1.045 119.507 120.500 0.086 0.000 2.105 89 R HA -0.136 4.204 4.340 0.000 0.000 0.239 89 R C 1.743 178.011 176.300 -0.053 0.000 1.135 89 R CA 1.601 57.712 56.100 0.018 0.000 0.967 89 R CB -0.223 30.105 30.300 0.046 0.000 0.861 89 R HN 0.148 nan 8.270 nan 0.000 0.442 90 F N 0.102 120.029 119.950 -0.039 0.000 2.149 90 F HA 0.050 4.577 4.527 0.000 0.000 0.294 90 F C 2.624 178.400 175.800 -0.040 0.000 1.095 90 F CA 0.988 58.961 58.000 -0.044 0.000 1.276 90 F CB -0.189 38.776 39.000 -0.059 0.000 1.023 90 F HN -0.129 nan 8.300 nan 0.000 0.480 91 R N 0.319 120.902 120.500 0.138 0.000 2.120 91 R HA -0.143 4.197 4.340 0.000 0.000 0.234 91 R C 1.533 177.843 176.300 0.017 0.000 1.123 91 R CA 1.438 57.573 56.100 0.059 0.000 0.975 91 R CB -0.643 29.679 30.300 0.037 0.000 0.866 91 R HN 0.265 nan 8.270 nan 0.000 0.446 92 D N 0.178 120.579 120.400 0.002 0.000 2.218 92 D HA -0.114 4.526 4.640 0.000 0.000 0.204 92 D C 1.295 177.571 176.300 -0.039 0.000 0.976 92 D CA 0.977 54.964 54.000 -0.020 0.000 0.853 92 D CB 0.048 40.832 40.800 -0.026 0.000 0.939 92 D HN 0.009 nan 8.370 nan 0.000 0.481 93 R N 0.942 121.405 120.500 -0.063 0.000 2.426 93 R HA 0.049 4.389 4.340 0.000 0.000 0.263 93 R C -0.266 176.005 176.300 -0.049 0.000 0.961 93 R CA -0.133 55.918 56.100 -0.081 0.000 1.086 93 R CB -0.154 30.053 30.300 -0.155 0.000 1.186 93 R HN 0.059 nan 8.270 nan 0.000 0.537 94 D N 1.003 121.391 120.400 -0.020 0.000 2.870 94 D HA -0.152 4.488 4.640 0.000 0.000 0.228 94 D C -0.417 175.889 176.300 0.009 0.000 1.147 94 D CA 0.871 54.867 54.000 -0.006 0.000 0.757 94 D CB -0.368 40.423 40.800 -0.014 0.000 1.091 94 D HN 0.082 nan 8.370 nan 0.000 0.429 95 R N 0.579 121.102 120.500 0.039 0.000 2.349 95 R HA 0.415 4.755 4.340 0.000 0.000 0.299 95 R C 0.534 176.887 176.300 0.087 0.000 1.027 95 R CA -1.096 55.060 56.100 0.094 0.000 0.958 95 R CB 0.588 31.029 30.300 0.234 0.000 1.047 95 R HN 0.162 nan 8.270 nan 0.000 0.468 96 L N 2.539 123.787 121.223 0.043 0.000 2.578 96 L HA 0.006 4.346 4.340 0.000 0.000 0.279 96 L C -0.704 176.154 176.870 -0.019 0.000 1.227 96 L CA 0.665 55.502 54.840 -0.005 0.000 0.900 96 L CB 0.478 42.512 42.059 -0.042 0.000 1.144 96 L HN 0.293 nan 8.230 nan 0.000 0.496 97 V N 4.999 124.888 119.914 -0.042 0.000 2.656 97 V HA 0.879 4.999 4.120 0.000 0.000 0.307 97 V C -0.092 175.959 176.094 -0.072 0.000 1.051 97 V CA -0.150 62.100 62.300 -0.083 0.000 0.893 97 V CB 1.354 33.137 31.823 -0.067 0.000 0.999 97 V HN 1.087 nan 8.190 nan 0.000 0.426 98 A N 2.886 125.661 122.820 -0.074 0.000 2.398 98 A HA 0.957 5.277 4.320 0.000 0.000 0.301 98 A C -0.179 177.514 177.584 0.182 0.000 1.041 98 A CA -0.125 51.926 52.037 0.023 0.000 0.711 98 A CB 1.887 20.769 19.000 -0.197 0.000 1.240 98 A HN 1.238 nan 8.150 nan 0.000 0.420 99 G N 0.578 109.519 108.800 0.235 0.000 2.638 99 G HA2 0.602 4.563 3.960 0.000 0.000 0.302 99 G HA3 0.602 4.563 3.960 0.000 0.000 0.302 99 G C -1.342 173.443 174.900 -0.191 0.000 1.365 99 G CA -0.400 44.720 45.100 0.034 0.000 0.987 99 G HN 1.041 nan 8.290 nan 0.000 0.495 100 I N 1.304 121.565 120.570 -0.515 0.000 2.569 100 I HA 0.585 4.755 4.170 0.000 0.000 0.296 100 I C 0.801 176.650 176.117 -0.447 0.000 1.028 100 I CA -0.184 60.675 61.300 -0.736 0.000 1.082 100 I CB 1.479 38.612 38.000 -1.445 0.000 1.264 100 I HN 1.076 nan 8.210 nan 0.000 0.429 101 C N 3.983 123.097 119.300 -0.311 0.000 0.168 101 C HA -0.309 4.151 4.460 0.000 0.000 0.017 101 C C 2.356 177.187 174.990 -0.264 0.000 0.171 101 C CA 0.907 59.799 59.018 -0.209 0.000 0.499 101 C CB -1.611 26.008 27.740 -0.201 0.000 3.212 101 C HN 1.194 nan 8.230 nan 0.000 1.118 102 A N 0.490 123.118 122.820 -0.320 0.000 2.032 102 A HA 0.150 4.470 4.320 0.000 0.000 0.221 102 A C 2.360 179.332 177.584 -1.021 0.000 1.165 102 A CA 3.473 55.184 52.037 -0.544 0.000 0.645 102 A CB -1.046 17.683 19.000 -0.453 0.000 0.807 102 A HN 2.227 nan 8.150 nan 0.000 0.453 103 A N -0.428 121.809 122.820 -0.972 0.000 2.015 103 A HA 0.261 4.581 4.320 0.000 0.000 0.219 103 A C 2.410 179.688 177.584 -0.511 0.000 1.163 103 A CA 1.643 53.182 52.037 -0.830 0.000 0.646 103 A CB -0.766 17.970 19.000 -0.441 0.000 0.806 103 A HN 0.999 nan 8.150 nan 0.000 0.448 104 A N -0.406 122.183 122.820 -0.386 0.000 1.933 104 A HA -0.056 4.264 4.320 0.000 0.000 0.218 104 A C 2.407 179.709 177.584 -0.469 0.000 1.175 104 A CA 1.987 53.862 52.037 -0.269 0.000 0.628 104 A CB -0.724 18.242 19.000 -0.056 0.000 0.814 104 A HN 0.436 nan 8.150 nan 0.000 0.444 105 S N -0.143 115.292 115.700 -0.440 0.000 2.383 105 S HA 0.031 4.501 4.470 0.000 0.000 0.227 105 S C 2.281 176.308 174.600 -0.954 0.000 1.026 105 S CA 0.973 58.820 58.200 -0.589 0.000 0.981 105 S CB -0.395 62.776 63.200 -0.047 0.000 0.818 105 S HN 0.782 nan 8.310 nan 0.000 0.472 106 A N 1.702 124.030 122.820 -0.821 0.000 1.902 106 A HA -0.025 4.295 4.320 0.000 0.000 0.217 106 A C 2.086 179.329 177.584 -0.568 0.000 1.181 106 A CA 1.099 52.695 52.037 -0.735 0.000 0.623 106 A CB -0.744 18.107 19.000 -0.249 0.000 0.818 106 A HN 0.444 nan 8.150 nan 0.000 0.443 107 L N -0.769 120.183 121.223 -0.451 0.000 2.042 107 L HA -0.175 4.165 4.340 0.000 0.000 0.210 107 L C 2.853 179.509 176.870 -0.355 0.000 1.076 107 L CA 1.247 55.894 54.840 -0.322 0.000 0.749 107 L CB -0.990 40.913 42.059 -0.259 0.000 0.893 107 L HN 0.519 nan 8.230 nan 0.000 0.432 108 G N -0.281 108.202 108.800 -0.529 0.000 2.469 108 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 108 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 108 G C 1.515 176.293 174.900 -0.204 0.000 1.136 108 G CA 0.804 45.689 45.100 -0.358 0.000 0.759 108 G HN 0.521 nan 8.290 nan 0.000 0.562 109 G N 0.120 108.632 108.800 -0.480 0.000 2.498 109 G HA2 -0.067 3.893 3.960 0.000 0.000 0.219 109 G HA3 -0.067 3.893 3.960 0.000 0.000 0.219 109 G C 1.803 176.672 174.900 -0.051 0.000 1.119 109 G CA 1.839 46.803 45.100 -0.227 0.000 0.766 109 G HN 0.633 nan 8.290 nan 0.000 0.552 110 T N -3.426 111.069 114.554 -0.099 0.000 3.081 110 T HA 0.383 4.733 4.350 0.000 0.000 0.250 110 T C 1.940 176.629 174.700 -0.018 0.000 1.100 110 T CA 0.901 62.979 62.100 -0.036 0.000 1.038 110 T CB 0.189 69.028 68.868 -0.049 0.000 0.962 110 T HN 1.222 nan 8.240 nan 0.000 0.516 111 G N 1.067 109.855 108.800 -0.020 0.000 2.199 111 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 111 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 111 G C 1.018 175.902 174.900 -0.027 0.000 0.982 111 G CA 0.579 45.673 45.100 -0.010 0.000 0.632 111 G HN 1.343 nan 8.290 nan 0.000 0.529 112 V N -0.894 118.992 119.914 -0.047 0.000 3.141 112 V HA 0.333 4.453 4.120 0.000 0.000 0.265 112 V C 2.140 178.198 176.094 -0.059 0.000 1.126 112 V CA 1.836 64.108 62.300 -0.047 0.000 1.141 112 V CB -0.371 31.423 31.823 -0.049 0.000 0.743 112 V HN 0.432 nan 8.190 nan 0.000 0.492 113 L N 0.035 121.202 121.223 -0.092 0.000 2.607 113 L HA 0.274 4.614 4.340 0.000 0.000 0.228 113 L C 1.868 178.716 176.870 -0.037 0.000 1.123 113 L CA 0.048 54.788 54.840 -0.167 0.000 0.890 113 L CB -0.540 41.255 42.059 -0.441 0.000 1.103 113 L HN 0.266 nan 8.230 nan 0.000 0.468 114 N N 1.236 119.930 118.700 -0.009 0.000 2.244 114 N HA -0.139 4.602 4.740 0.000 0.000 0.183 114 N C 0.940 176.572 175.510 0.203 0.000 1.016 114 N CA 1.374 54.443 53.050 0.031 0.000 0.866 114 N CB 0.011 38.489 38.487 -0.014 0.000 0.980 114 N HN 0.494 nan 8.380 nan 0.000 0.430 115 D N -0.959 119.496 120.400 0.093 0.000 2.620 115 D HA 0.072 4.712 4.640 0.000 0.000 0.260 115 D C -0.168 175.989 176.300 -0.240 0.000 1.367 115 D CA -0.361 53.611 54.000 -0.045 0.000 0.805 115 D CB -0.443 40.349 40.800 -0.014 0.000 1.096 115 D HN -0.016 nan 8.370 nan 0.000 0.488 116 V N -2.871 116.963 119.914 -0.133 0.000 2.876 116 V HA 0.919 5.039 4.120 0.000 0.000 0.312 116 V C 0.217 176.352 176.094 0.068 0.000 1.085 116 V CA -1.261 60.983 62.300 -0.092 0.000 0.945 116 V CB 1.298 33.117 31.823 -0.007 0.000 1.017 116 V HN 0.207 nan 8.190 nan 0.000 0.428 117 A N 3.910 126.733 122.820 0.005 0.000 2.531 117 A HA 0.588 4.909 4.320 0.000 0.000 0.236 117 A C 0.301 177.958 177.584 0.122 0.000 1.062 117 A CA 0.785 52.849 52.037 0.046 0.000 0.760 117 A CB -0.450 18.539 19.000 -0.019 0.000 0.995 117 A HN 1.943 nan 8.150 nan 0.000 0.501 118 H N -0.745 118.326 119.070 0.003 0.000 2.932 118 H HA 0.766 5.322 4.556 0.000 0.000 0.307 118 H C -0.907 174.278 175.328 -0.239 0.000 1.391 118 H CA 0.052 56.080 56.048 -0.034 0.000 1.130 118 H CB 0.913 30.726 29.762 0.085 0.000 1.836 118 H HN 0.697 nan 8.280 nan 0.000 0.522 119 T N -1.335 113.125 114.554 -0.157 0.000 2.618 119 T HA 0.717 5.067 4.350 0.000 0.000 0.286 119 T C -0.481 174.154 174.700 -0.108 0.000 1.027 119 T CA 0.083 61.853 62.100 -0.551 0.000 1.063 119 T CB 1.669 70.288 68.868 -0.415 0.000 1.440 119 T HN 1.192 nan 8.240 nan 0.000 0.505 120 G N 0.423 109.149 108.800 -0.123 0.000 2.427 120 G HA2 0.280 4.240 3.960 0.000 0.000 0.306 120 G HA3 0.280 4.240 3.960 0.000 0.000 0.306 120 G C -0.130 174.792 174.900 0.038 0.000 1.280 120 G CA -0.319 44.816 45.100 0.057 0.000 0.837 120 G HN 0.530 nan 8.290 nan 0.000 0.482 121 N N 0.200 118.913 118.700 0.021 0.000 2.244 121 N HA 0.268 5.008 4.740 0.000 0.000 0.183 121 N C 0.755 176.274 175.510 0.016 0.000 1.016 121 N CA 1.608 54.666 53.050 0.013 0.000 0.866 121 N CB 0.045 38.535 38.487 0.005 0.000 0.980 121 N HN 1.133 nan 8.380 nan 0.000 0.430 122 A N -1.142 121.660 122.820 -0.030 0.000 2.590 122 A HA 0.354 4.674 4.320 0.000 0.000 0.294 122 A C 0.247 177.567 177.584 -0.440 0.000 1.046 122 A CA -0.660 51.302 52.037 -0.124 0.000 0.684 122 A CB 0.033 18.970 19.000 -0.105 0.000 1.279 122 A HN -0.001 nan 8.150 nan 0.000 0.415 123 L N 1.585 122.326 121.223 -0.803 0.000 2.083 123 L HA 0.053 4.393 4.340 0.000 0.000 0.209 123 L C 2.427 179.044 176.870 -0.421 0.000 1.083 123 L CA 3.382 57.602 54.840 -1.034 0.000 0.752 123 L CB -0.683 40.812 42.059 -0.940 0.000 0.899 123 L HN 1.099 nan 8.230 nan 0.000 0.433 124 A N -1.594 121.070 122.820 -0.260 0.000 1.972 124 A HA -0.217 4.103 4.320 0.000 0.000 0.219 124 A C 2.522 180.063 177.584 -0.073 0.000 1.169 124 A CA 1.752 53.718 52.037 -0.119 0.000 0.635 124 A CB -0.991 17.959 19.000 -0.083 0.000 0.810 124 A HN 0.546 nan 8.150 nan 0.000 0.446 125 S N -1.165 114.484 115.700 -0.086 0.000 2.368 125 S HA -0.199 4.271 4.470 0.000 0.000 0.225 125 S C 2.016 176.686 174.600 0.116 0.000 1.030 125 S CA 1.635 59.845 58.200 0.017 0.000 0.999 125 S CB -0.494 62.721 63.200 0.025 0.000 0.844 125 S HN 0.715 nan 8.310 nan 0.000 0.459 126 H N 1.303 120.243 119.070 -0.217 0.000 2.389 126 H HA 0.169 4.726 4.556 0.000 0.000 0.299 126 H C 1.986 177.155 175.328 -0.266 0.000 1.081 126 H CA 1.079 56.840 56.048 -0.478 0.000 1.345 126 H CB -0.206 28.852 29.762 -1.174 0.000 1.393 126 H HN 0.431 nan 8.280 nan 0.000 0.520 127 K N 0.392 120.807 120.400 0.026 0.000 2.515 127 K HA 0.092 4.412 4.320 0.000 0.000 0.196 127 K C 1.823 178.495 176.600 0.119 0.000 1.038 127 K CA 0.530 56.914 56.287 0.163 0.000 0.967 127 K CB 0.231 32.799 32.500 0.114 0.000 0.780 127 K HN 0.187 nan 8.250 nan 0.000 0.483 128 A N 0.479 123.349 122.820 0.082 0.000 2.168 128 A HA -0.069 4.251 4.320 0.000 0.000 0.215 128 A C 0.090 177.560 177.584 -0.190 0.000 1.152 128 A CA 0.615 52.620 52.037 -0.053 0.000 0.716 128 A CB -0.171 18.762 19.000 -0.111 0.000 0.794 128 A HN 0.181 nan 8.150 nan 0.000 0.465 129 Y N -0.928 119.401 120.300 0.047 0.000 2.342 129 Y HA 0.351 4.901 4.550 0.000 0.000 0.338 129 Y C -1.638 174.323 175.900 0.102 0.000 0.965 129 Y CA -2.154 55.986 58.100 0.067 0.000 1.159 129 Y CB 1.193 39.681 38.460 0.046 0.000 1.157 129 Y HN 0.081 nan 8.280 nan 0.000 0.486 130 P HA -0.262 nan 4.420 nan 0.000 0.217 130 P C 1.096 178.487 177.300 0.152 0.000 1.148 130 P CA 2.049 65.230 63.100 0.135 0.000 0.834 130 P CB 0.354 32.105 31.700 0.086 0.000 0.783 131 A N -2.415 120.513 122.820 0.181 0.000 2.167 131 A HA -0.083 4.237 4.320 0.000 0.000 0.214 131 A C 0.747 178.415 177.584 0.140 0.000 1.151 131 A CA -0.035 52.081 52.037 0.132 0.000 0.735 131 A CB -1.318 17.747 19.000 0.109 0.000 0.802 131 A HN 0.171 nan 8.150 nan 0.000 0.467 132 Y N 1.660 122.004 120.300 0.073 0.000 2.496 132 Y HA 0.307 4.857 4.550 0.000 0.000 0.334 132 Y C 0.825 176.761 175.900 0.060 0.000 1.080 132 Y CA -0.105 58.021 58.100 0.044 0.000 1.355 132 Y CB 0.337 38.840 38.460 0.072 0.000 1.193 132 Y HN 0.208 nan 8.280 nan 0.000 0.523 133 R N 3.685 123.879 120.500 -0.509 0.000 2.616 133 R HA 0.235 4.575 4.340 0.000 0.000 0.427 133 R C 0.955 176.935 176.300 -0.535 0.000 1.030 133 R CA 0.377 56.228 56.100 -0.416 0.000 1.133 133 R CB 0.612 30.813 30.300 -0.166 0.000 1.444 133 R HN 0.850 nan 8.270 nan 0.000 0.578 134 G N 1.647 109.821 108.800 -1.042 0.000 3.371 134 G HA2 -0.089 3.871 3.960 0.000 0.000 0.248 134 G HA3 -0.089 3.871 3.960 0.000 0.000 0.248 134 G C 1.208 176.070 174.900 -0.063 0.000 1.161 134 G CA -0.288 44.596 45.100 -0.360 0.000 0.796 134 G HN 0.266 nan 8.290 nan 0.000 0.539 135 E N 1.081 121.182 120.200 -0.165 0.000 2.171 135 E HA -0.192 4.158 4.350 0.000 0.000 0.197 135 E C 2.330 178.961 176.600 0.050 0.000 0.997 135 E CA 1.187 57.670 56.400 0.138 0.000 0.810 135 E CB -0.660 29.101 29.700 0.102 0.000 0.738 135 E HN 0.279 nan 8.360 nan 0.000 0.467 136 A N 1.339 124.068 122.820 -0.152 0.000 2.024 136 A HA -0.186 4.134 4.320 0.000 0.000 0.220 136 A C 1.464 178.930 177.584 -0.196 0.000 1.164 136 A CA 1.650 53.547 52.037 -0.232 0.000 0.643 136 A CB -0.882 17.889 19.000 -0.380 0.000 0.806 136 A HN 0.499 nan 8.150 nan 0.000 0.451 137 H N -4.254 114.873 119.070 0.095 0.000 2.586 137 H HA 0.209 4.765 4.556 0.000 0.000 0.273 137 H C -0.084 175.109 175.328 -0.225 0.000 0.997 137 H CA -0.345 55.713 56.048 0.018 0.000 1.177 137 H CB 0.065 29.906 29.762 0.131 0.000 1.471 137 H HN 0.555 nan 8.280 nan 0.000 0.538 138 Y N 2.853 123.022 120.300 -0.218 0.000 2.465 138 Y HA 0.076 4.626 4.550 0.000 0.000 0.331 138 Y C 0.007 175.787 175.900 -0.199 0.000 1.102 138 Y CA -0.402 57.472 58.100 -0.377 0.000 1.358 138 Y CB 0.299 38.723 38.460 -0.060 0.000 1.213 138 Y HN 0.030 nan 8.280 nan 0.000 0.525 139 R N 4.782 124.931 120.500 -0.586 0.000 2.265 139 R HA 0.108 4.448 4.340 0.000 0.000 0.328 139 R C -1.231 174.895 176.300 -0.291 0.000 0.969 139 R CA -0.856 55.071 56.100 -0.289 0.000 0.832 139 R CB 0.827 30.985 30.300 -0.238 0.000 1.139 139 R HN 0.637 nan 8.270 nan 0.000 0.457 140 D N 4.382 124.787 120.400 0.009 0.000 2.453 140 D HA 0.026 4.666 4.640 0.000 0.000 0.223 140 D C -0.501 175.800 176.300 0.002 0.000 1.183 140 D CA 0.117 54.169 54.000 0.086 0.000 0.933 140 D CB 0.399 41.290 40.800 0.152 0.000 1.038 140 D HN 0.469 nan 8.370 nan 0.000 0.513 141 Q N 2.336 122.110 119.800 -0.043 0.000 2.462 141 Q HA 0.502 4.842 4.340 0.000 0.000 0.285 141 Q C -2.328 173.651 176.000 -0.036 0.000 1.035 141 Q CA -1.330 54.450 55.803 -0.037 0.000 0.799 141 Q CB 1.730 30.437 28.738 -0.051 0.000 1.452 141 Q HN -0.050 nan 8.270 nan 0.000 0.404 142 P HA -0.030 nan 4.420 nan 0.000 0.220 142 P C -0.294 176.991 177.300 -0.024 0.000 1.152 142 P CA 0.776 63.862 63.100 -0.023 0.000 0.812 142 P CB 0.396 32.083 31.700 -0.022 0.000 0.792 143 R N 0.111 120.597 120.500 -0.023 0.000 2.528 143 R HA 0.555 4.895 4.340 0.000 0.000 0.271 143 R C 0.384 176.676 176.300 -0.015 0.000 1.056 143 R CA -0.677 55.415 56.100 -0.014 0.000 1.117 143 R CB 0.545 30.838 30.300 -0.012 0.000 1.085 143 R HN 0.021 nan 8.270 nan 0.000 0.530 144 A N 1.507 124.336 122.820 0.015 0.000 2.547 144 A HA 0.174 4.494 4.320 0.000 0.000 0.233 144 A C -0.055 177.530 177.584 0.002 0.000 1.067 144 A CA -0.040 52.023 52.037 0.042 0.000 0.763 144 A CB 0.328 19.401 19.000 0.122 0.000 1.007 144 A HN 0.384 nan 8.150 nan 0.000 0.506 145 V N 1.316 121.234 119.914 0.007 0.000 2.628 145 V HA 0.640 4.760 4.120 0.000 0.000 0.306 145 V C 0.257 176.352 176.094 0.000 0.000 1.045 145 V CA -0.265 62.025 62.300 -0.016 0.000 0.905 145 V CB 1.894 33.692 31.823 -0.042 0.000 0.997 145 V HN 0.975 nan 8.190 nan 0.000 0.436 146 S N 2.748 118.436 115.700 -0.019 0.000 2.647 146 S HA 0.659 5.129 4.470 0.000 0.000 0.300 146 S C -1.559 173.028 174.600 -0.022 0.000 1.129 146 S CA -0.486 57.699 58.200 -0.025 0.000 1.029 146 S CB 1.043 64.212 63.200 -0.052 0.000 1.007 146 S HN 0.912 nan 8.310 nan 0.000 0.484 147 D N 2.359 122.752 120.400 -0.013 0.000 2.977 147 D HA 0.542 5.182 4.640 0.000 0.000 0.220 147 D C 0.551 176.840 176.300 -0.019 0.000 1.267 147 D CA 0.747 54.737 54.000 -0.018 0.000 0.884 147 D CB 1.373 42.163 40.800 -0.017 0.000 1.667 147 D HN 0.895 nan 8.370 nan 0.000 0.536 148 G N 2.060 110.845 108.800 -0.025 0.000 2.203 148 G HA2 0.065 4.025 3.960 0.000 0.000 0.263 148 G HA3 0.065 4.025 3.960 0.000 0.000 0.263 148 G C 1.079 175.967 174.900 -0.020 0.000 1.012 148 G CA 0.962 46.047 45.100 -0.025 0.000 0.749 148 G HN 1.732 nan 8.290 nan 0.000 0.512 149 G N -3.276 105.512 108.800 -0.021 0.000 2.141 149 G HA2 0.066 4.026 3.960 0.000 0.000 0.242 149 G HA3 0.066 4.026 3.960 0.000 0.000 0.242 149 G C 0.158 175.044 174.900 -0.022 0.000 0.982 149 G CA 0.421 45.509 45.100 -0.020 0.000 0.662 149 G HN 1.690 nan 8.290 nan 0.000 0.527 150 V N 0.382 120.284 119.914 -0.020 0.000 2.531 150 V HA 0.678 4.798 4.120 0.000 0.000 0.301 150 V C 0.058 176.150 176.094 -0.004 0.000 1.034 150 V CA -0.887 61.404 62.300 -0.015 0.000 0.865 150 V CB 2.069 33.886 31.823 -0.009 0.000 0.995 150 V HN 0.260 nan 8.190 nan 0.000 0.424 151 V N 4.415 124.327 119.914 -0.003 0.000 2.417 151 V HA 0.741 4.861 4.120 0.000 0.000 0.291 151 V C 0.223 176.404 176.094 0.145 0.000 1.024 151 V CA -0.234 62.082 62.300 0.027 0.000 0.861 151 V CB 2.165 33.940 31.823 -0.079 0.000 0.985 151 V HN 1.061 nan 8.190 nan 0.000 0.436 152 T N 1.700 116.346 114.554 0.153 0.000 2.906 152 T HA 0.964 5.314 4.350 0.000 0.000 0.295 152 T C -0.549 174.220 174.700 0.116 0.000 1.075 152 T CA -0.553 61.633 62.100 0.143 0.000 1.005 152 T CB 2.336 71.272 68.868 0.112 0.000 1.136 152 T HN 1.268 nan 8.240 nan 0.000 0.498 153 A N 0.598 123.410 122.820 -0.013 0.000 2.608 153 A HA 0.900 5.220 4.320 0.000 0.000 0.292 153 A C -0.395 177.106 177.584 -0.137 0.000 1.066 153 A CA -0.694 51.301 52.037 -0.069 0.000 0.676 153 A CB 0.743 19.702 19.000 -0.067 0.000 1.277 153 A HN 1.613 nan 8.150 nan 0.000 0.413 154 A N -0.077 122.693 122.820 -0.083 0.000 2.332 154 A HA 0.547 4.868 4.320 0.000 0.000 0.258 154 A C 1.455 179.002 177.584 -0.062 0.000 1.087 154 A CA 0.296 52.299 52.037 -0.057 0.000 0.802 154 A CB -0.098 18.892 19.000 -0.016 0.000 1.042 154 A HN 2.207 nan 8.150 nan 0.000 0.489 155 G N -0.132 108.665 108.800 -0.004 0.000 2.498 155 G HA2 -0.126 3.834 3.960 0.000 0.000 0.219 155 G HA3 -0.126 3.834 3.960 0.000 0.000 0.219 155 G C 1.341 176.413 174.900 0.287 0.000 1.119 155 G CA 1.300 46.474 45.100 0.123 0.000 0.766 155 G HN 1.133 nan 8.290 nan 0.000 0.552 156 S N -0.525 115.253 115.700 0.130 0.000 2.603 156 S HA 0.460 4.930 4.470 0.000 0.000 0.220 156 S C 1.369 176.000 174.600 0.052 0.000 0.967 156 S CA 0.538 58.783 58.200 0.074 0.000 0.920 156 S CB 0.387 63.593 63.200 0.010 0.000 0.773 156 S HN 0.539 nan 8.310 nan 0.000 0.529 157 A N 2.446 125.299 122.820 0.055 0.000 3.041 157 A HA 0.502 4.822 4.320 0.000 0.000 0.307 157 A C -1.047 176.584 177.584 0.079 0.000 1.116 157 A CA -1.204 50.857 52.037 0.040 0.000 1.001 157 A CB 0.338 19.347 19.000 0.016 0.000 1.112 157 A HN 0.371 nan 8.150 nan 0.000 0.556 158 P HA -0.124 nan 4.420 nan 0.000 0.218 158 P C 1.504 178.881 177.300 0.129 0.000 1.149 158 P CA 1.200 64.389 63.100 0.149 0.000 0.817 158 P CB 0.160 31.988 31.700 0.213 0.000 0.785 159 V N 1.484 121.435 119.914 0.062 0.000 2.323 159 V HA -0.177 3.943 4.120 0.000 0.000 0.244 159 V C 2.983 179.105 176.094 0.047 0.000 1.041 159 V CA 2.501 64.815 62.300 0.023 0.000 1.025 159 V CB -1.686 30.155 31.823 0.031 0.000 0.656 159 V HN 0.272 nan 8.190 nan 0.000 0.451 160 S N 0.003 115.736 115.700 0.055 0.000 2.423 160 S HA -0.194 4.276 4.470 0.000 0.000 0.231 160 S C 1.943 176.569 174.600 0.042 0.000 1.014 160 S CA 1.303 59.514 58.200 0.019 0.000 0.965 160 S CB -0.762 62.448 63.200 0.017 0.000 0.785 160 S HN 0.457 nan 8.310 nan 0.000 0.495 161 F N 3.294 123.204 119.950 -0.066 0.000 2.069 161 F HA -0.011 4.516 4.527 0.000 0.000 0.298 161 F C 2.579 178.327 175.800 -0.086 0.000 1.113 161 F CA 0.878 58.835 58.000 -0.072 0.000 1.214 161 F CB -1.100 37.867 39.000 -0.056 0.000 0.978 161 F HN 0.285 nan 8.300 nan 0.000 0.474 162 A N -0.333 122.464 122.820 -0.038 0.000 1.902 162 A HA -0.118 4.202 4.320 0.000 0.000 0.217 162 A C 2.373 179.839 177.584 -0.196 0.000 1.181 162 A CA 1.904 53.856 52.037 -0.143 0.000 0.623 162 A CB -1.395 17.593 19.000 -0.020 0.000 0.818 162 A HN 0.272 nan 8.150 nan 0.000 0.443 163 V N 0.419 120.204 119.914 -0.214 0.000 2.255 163 V HA -0.246 3.874 4.120 0.000 0.000 0.247 163 V C 2.605 178.392 176.094 -0.512 0.000 1.051 163 V CA 2.264 64.263 62.300 -0.501 0.000 1.018 163 V CB -0.705 30.817 31.823 -0.502 0.000 0.641 163 V HN 0.538 nan 8.190 nan 0.000 0.445 164 E N -0.261 119.740 120.200 -0.332 0.000 2.110 164 E HA -0.153 4.197 4.350 0.000 0.000 0.193 164 E C 2.132 178.576 176.600 -0.260 0.000 0.988 164 E CA 1.270 57.512 56.400 -0.264 0.000 0.804 164 E CB -0.278 29.320 29.700 -0.170 0.000 0.745 164 E HN 0.595 nan 8.360 nan 0.000 0.458 165 I N 0.850 121.225 120.570 -0.325 0.000 2.179 165 I HA -0.271 3.899 4.170 0.000 0.000 0.242 165 I C 2.480 178.491 176.117 -0.177 0.000 1.088 165 I CA 0.864 61.988 61.300 -0.294 0.000 1.357 165 I CB -0.277 37.476 38.000 -0.411 0.000 1.051 165 I HN 0.040 nan 8.210 nan 0.000 0.409 166 L N 0.406 121.538 121.223 -0.151 0.000 2.042 166 L HA -0.244 4.096 4.340 0.000 0.000 0.210 166 L C 2.589 179.464 176.870 0.007 0.000 1.076 166 L CA 1.576 56.401 54.840 -0.024 0.000 0.749 166 L CB -0.627 41.492 42.059 0.099 0.000 0.893 166 L HN 0.206 nan 8.230 nan 0.000 0.432 167 K N -0.581 119.764 120.400 -0.092 0.000 2.057 167 K HA -0.180 4.140 4.320 0.000 0.000 0.207 167 K C 2.394 178.981 176.600 -0.021 0.000 1.049 167 K CA 1.633 57.904 56.287 -0.026 0.000 0.931 167 K CB -0.274 32.149 32.500 -0.129 0.000 0.714 167 K HN 0.128 nan 8.250 nan 0.000 0.440 168 S N 1.053 116.714 115.700 -0.064 0.000 2.399 168 S HA -0.067 4.403 4.470 0.000 0.000 0.231 168 S C 1.693 176.276 174.600 -0.027 0.000 1.022 168 S CA 0.905 59.075 58.200 -0.050 0.000 0.983 168 S CB -0.078 63.078 63.200 -0.074 0.000 0.803 168 S HN 0.219 nan 8.310 nan 0.000 0.480 169 L N 0.672 121.881 121.223 -0.024 0.000 2.591 169 L HA 0.244 4.584 4.340 0.000 0.000 0.228 169 L C 1.565 178.443 176.870 0.014 0.000 1.133 169 L CA 0.372 55.207 54.840 -0.008 0.000 0.880 169 L CB -0.550 41.500 42.059 -0.016 0.000 1.033 169 L HN 0.541 nan 8.230 nan 0.000 0.450 170 G N 0.771 109.588 108.800 0.028 0.000 2.221 170 G HA2 -0.287 3.673 3.960 0.000 0.000 0.265 170 G HA3 -0.287 3.673 3.960 0.000 0.000 0.265 170 G C 0.491 175.427 174.900 0.059 0.000 1.041 170 G CA 0.252 45.379 45.100 0.044 0.000 0.807 170 G HN 0.391 nan 8.290 nan 0.000 0.502 171 L N -1.399 119.877 121.223 0.087 0.000 2.808 171 L HA 0.436 4.776 4.340 0.000 0.000 0.246 171 L C 0.751 177.718 176.870 0.163 0.000 1.153 171 L CA -0.367 54.531 54.840 0.097 0.000 0.956 171 L CB 0.372 42.481 42.059 0.084 0.000 1.270 171 L HN 0.218 nan 8.230 nan 0.000 0.528 172 F N 1.718 121.668 119.950 -0.000 0.000 2.441 172 F HA 0.525 5.052 4.527 0.000 0.000 0.337 172 F C 1.060 176.863 175.800 0.005 0.000 1.182 172 F CA -1.113 56.890 58.000 0.005 0.000 1.279 172 F CB 0.024 39.025 39.000 0.001 0.000 1.614 172 F HN -0.106 nan 8.300 nan 0.000 0.574 173 G N 3.397 112.080 108.800 -0.195 0.000 2.537 173 G HA2 0.262 4.223 3.960 0.000 0.000 0.273 173 G HA3 0.262 4.223 3.960 0.000 0.000 0.273 173 G C -1.552 173.137 174.900 -0.352 0.000 1.189 173 G CA -1.286 43.693 45.100 -0.201 0.000 0.881 173 G HN 0.287 nan 8.290 nan 0.000 0.535 174 P HA -0.257 nan 4.420 nan 0.000 0.222 174 P C 1.894 179.063 177.300 -0.219 0.000 1.157 174 P CA 2.740 65.720 63.100 -0.199 0.000 0.905 174 P CB 0.049 31.682 31.700 -0.112 0.000 0.792 175 E N -0.409 119.678 120.200 -0.188 0.000 2.047 175 E HA -0.074 4.276 4.350 0.000 0.000 0.191 175 E C 2.213 178.692 176.600 -0.201 0.000 0.987 175 E CA 1.551 57.853 56.400 -0.164 0.000 0.799 175 E CB -1.522 28.108 29.700 -0.118 0.000 0.752 175 E HN 0.313 nan 8.360 nan 0.000 0.449 176 A N 0.561 123.227 122.820 -0.255 0.000 1.972 176 A HA -0.179 4.141 4.320 0.000 0.000 0.219 176 A C 2.196 179.563 177.584 -0.361 0.000 1.169 176 A CA 1.970 53.865 52.037 -0.237 0.000 0.635 176 A CB -0.374 18.516 19.000 -0.183 0.000 0.810 176 A HN 0.601 nan 8.150 nan 0.000 0.446 177 E N -0.210 119.554 120.200 -0.727 0.000 2.051 177 E HA -0.105 4.246 4.350 0.000 0.000 0.192 177 E C 2.199 178.726 176.600 -0.121 0.000 0.991 177 E CA 1.042 57.084 56.400 -0.597 0.000 0.799 177 E CB -0.273 29.078 29.700 -0.580 0.000 0.748 177 E HN 0.535 nan 8.360 nan 0.000 0.449 178 A N 1.323 124.063 122.820 -0.134 0.000 1.908 178 A HA -0.226 4.094 4.320 0.000 0.000 0.218 178 A C 2.041 179.601 177.584 -0.040 0.000 1.181 178 A CA 1.609 53.606 52.037 -0.067 0.000 0.627 178 A CB -0.567 18.382 19.000 -0.085 0.000 0.818 178 A HN 0.259 nan 8.150 nan 0.000 0.445 179 E N -0.047 120.120 120.200 -0.055 0.000 2.085 179 E HA -0.159 4.191 4.350 0.000 0.000 0.194 179 E C 1.959 178.630 176.600 0.119 0.000 0.994 179 E CA 1.208 57.592 56.400 -0.027 0.000 0.801 179 E CB -0.302 29.352 29.700 -0.077 0.000 0.743 179 E HN 0.678 nan 8.360 nan 0.000 0.453 180 L N 0.322 121.684 121.223 0.231 0.000 2.375 180 L HA -0.044 4.296 4.340 0.000 0.000 0.215 180 L C 2.410 179.514 176.870 0.389 0.000 1.108 180 L CA 0.355 55.455 54.840 0.434 0.000 0.830 180 L CB -0.261 42.063 42.059 0.441 0.000 0.959 180 L HN 0.078 nan 8.230 nan 0.000 0.457 181 Q N 1.194 121.127 119.800 0.221 0.000 2.291 181 Q HA -0.183 4.157 4.340 0.000 0.000 0.205 181 Q C 1.857 177.918 176.000 0.102 0.000 0.970 181 Q CA 1.344 57.246 55.803 0.165 0.000 0.876 181 Q CB -0.272 28.526 28.738 0.100 0.000 0.935 181 Q HN 0.373 nan 8.270 nan 0.000 0.455 182 I N -0.231 120.334 120.570 -0.009 0.000 2.756 182 I HA -0.088 4.082 4.170 0.000 0.000 0.262 182 I C 0.802 176.791 176.117 -0.213 0.000 1.225 182 I CA 0.672 61.880 61.300 -0.154 0.000 1.472 182 I CB -0.332 37.511 38.000 -0.262 0.000 1.094 182 I HN 0.128 nan 8.210 nan 0.000 0.454 183 F N 0.395 120.399 119.950 0.090 0.000 2.546 183 F HA -0.014 4.513 4.527 0.000 0.000 0.298 183 F C 2.400 178.299 175.800 0.165 0.000 1.120 183 F CA 0.884 58.953 58.000 0.116 0.000 1.456 183 F CB -0.951 38.134 39.000 0.143 0.000 1.088 183 F HN 0.130 nan 8.300 nan 0.000 0.572 184 A N -0.045 122.934 122.820 0.265 0.000 2.016 184 A HA 0.097 4.417 4.320 0.000 0.000 0.217 184 A C 2.427 180.110 177.584 0.164 0.000 1.162 184 A CA 1.139 53.329 52.037 0.255 0.000 0.662 184 A CB -0.986 18.114 19.000 0.168 0.000 0.812 184 A HN 0.259 nan 8.150 nan 0.000 0.450 185 A N 1.183 124.038 122.820 0.058 0.000 1.940 185 A HA -0.208 4.112 4.320 0.000 0.000 0.219 185 A C 1.898 179.459 177.584 -0.039 0.000 1.176 185 A CA 1.742 53.781 52.037 0.004 0.000 0.631 185 A CB -0.639 18.341 19.000 -0.033 0.000 0.814 185 A HN 0.796 nan 8.150 nan 0.000 0.446 186 E N -1.260 118.865 120.200 -0.124 0.000 2.418 186 E HA -0.169 4.181 4.350 0.000 0.000 0.197 186 E C 0.972 177.381 176.600 -0.319 0.000 1.026 186 E CA 1.060 57.316 56.400 -0.239 0.000 0.862 186 E CB -0.388 29.129 29.700 -0.305 0.000 0.799 186 E HN 0.757 nan 8.360 nan 0.000 0.518 187 H N 0.226 119.319 119.070 0.038 0.000 2.551 187 H HA 0.279 4.835 4.556 0.000 0.000 0.271 187 H C 0.131 175.473 175.328 0.023 0.000 0.984 187 H CA 0.317 56.384 56.048 0.032 0.000 1.164 187 H CB 0.390 30.177 29.762 0.042 0.000 1.437 187 H HN -0.049 nan 8.280 nan 0.000 0.550 188 R N 0.000 120.550 120.500 0.084 0.000 2.786 188 R HA 0.000 4.340 4.340 0.000 0.000 0.208 188 R CA 0.000 56.129 56.100 0.049 0.000 0.921 188 R CB 0.000 30.326 30.300 0.043 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535