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 2q0i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLRLSAPGQL DDDLCLLGDV QVPVFLLRLG EASWALVEGG ISRDAELVWA DATA SEQUENCE DLCRWVADPS QVHYWLITHK HYDHCGLLPY LCPRLPNVQV LASERTCQAW DATA SEQUENCE KSESAVRVVE RLNRQLLRAE QRLPEACAWD ALPVRAVADG EWLELGPRHR DATA SEQUENCE LQVIEAHGHS DDHVVFYDVR RRRLFCGDAL GEFDEAEGVW RPLVFDDMEA DATA SEQUENCE YLESLERLQR LPTLLQLIPG HGGLLRGRLA ADGAESAYTE CLRLCRRLLW DATA SEQUENCE RQSMGESLDE LSEELHRAWG GQSVDFLPGE LHLGSMRRML EILSRQALXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS DATA SEQUENCE H 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.400 176.300 0.167 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 L N 1.606 123.070 121.223 0.403 0.000 2.591 2 L HA 0.338 4.677 4.340 -0.002 0.000 0.228 2 L C 0.918 177.799 176.870 0.019 0.000 1.133 2 L CA 0.335 55.274 54.840 0.166 0.000 0.880 2 L CB -0.030 42.090 42.059 0.102 0.000 1.033 2 L HN 0.314 nan 8.230 nan 0.000 0.450 3 R N 1.108 121.642 120.500 0.057 0.000 2.451 3 R HA 0.444 4.783 4.340 -0.002 0.000 0.307 3 R C -1.212 175.106 176.300 0.029 0.000 0.965 3 R CA -0.531 55.554 56.100 -0.024 0.000 0.865 3 R CB 1.116 31.388 30.300 -0.046 0.000 1.174 3 R HN 0.073 nan 8.270 nan 0.000 0.455 4 L N 4.111 125.343 121.223 0.014 0.000 2.260 4 L HA 0.300 4.639 4.340 -0.002 0.000 0.289 4 L C 0.434 177.339 176.870 0.058 0.000 1.057 4 L CA -0.272 54.593 54.840 0.041 0.000 0.811 4 L CB 1.737 43.819 42.059 0.038 0.000 1.184 4 L HN 0.793 nan 8.230 nan 0.000 0.429 5 S N 1.005 116.745 115.700 0.066 0.000 2.977 5 S HA 0.552 5.021 4.470 -0.002 0.000 0.250 5 S C -0.187 174.455 174.600 0.070 0.000 1.005 5 S CA -0.469 57.776 58.200 0.075 0.000 1.081 5 S CB 0.848 64.094 63.200 0.078 0.000 1.018 5 S HN 0.556 nan 8.310 nan 0.000 0.539 6 A N 1.985 124.845 122.820 0.067 0.000 2.365 6 A HA 0.913 5.232 4.320 -0.002 0.000 0.318 6 A C -3.035 174.585 177.584 0.061 0.000 1.091 6 A CA -1.943 50.130 52.037 0.061 0.000 0.763 6 A CB 0.550 19.587 19.000 0.061 0.000 1.248 6 A HN 0.301 nan 8.150 nan 0.000 0.442 7 P HA 0.480 nan 4.420 nan 0.000 0.269 7 P C 0.763 178.121 177.300 0.096 0.000 1.215 7 P CA 1.389 64.521 63.100 0.054 0.000 0.780 7 P CB 0.712 32.442 31.700 0.050 0.000 0.898 8 G N 0.265 109.132 108.800 0.110 0.000 2.416 8 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.203 8 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.203 8 G C -0.943 173.969 174.900 0.020 0.000 1.227 8 G CA -0.686 44.533 45.100 0.199 0.000 1.041 8 G HN 0.705 nan 8.290 nan 0.000 0.546 9 Q N 0.205 120.044 119.800 0.065 0.000 2.289 9 Q HA 0.486 4.825 4.340 -0.002 0.000 0.273 9 Q C 1.110 177.108 176.000 -0.003 0.000 1.029 9 Q CA -0.070 55.687 55.803 -0.075 0.000 0.896 9 Q CB 0.384 29.153 28.738 0.051 0.000 1.182 9 Q HN 0.505 nan 8.270 nan 0.000 0.385 10 L N 2.259 123.469 121.223 -0.021 0.000 2.388 10 L HA 0.344 4.683 4.340 -0.002 0.000 0.209 10 L C 0.597 177.472 176.870 0.008 0.000 1.061 10 L CA 0.118 54.968 54.840 0.017 0.000 0.834 10 L CB 0.326 42.414 42.059 0.048 0.000 1.029 10 L HN 0.613 nan 8.230 nan 0.000 0.473 11 D N -1.735 118.663 120.400 -0.002 0.000 2.677 11 D HA 0.090 4.729 4.640 -0.002 0.000 0.298 11 D C -0.286 176.016 176.300 0.003 0.000 1.250 11 D CA -0.404 53.597 54.000 0.001 0.000 0.888 11 D CB 1.505 42.304 40.800 -0.003 0.000 1.397 11 D HN -0.209 nan 8.370 nan 0.000 0.461 12 D N -0.297 120.108 120.400 0.009 0.000 2.182 12 D HA -0.141 4.499 4.640 -0.002 0.000 0.201 12 D C 0.946 177.255 176.300 0.015 0.000 0.986 12 D CA 1.226 55.235 54.000 0.015 0.000 0.847 12 D CB 0.157 40.963 40.800 0.009 0.000 0.942 12 D HN 0.523 nan 8.370 nan 0.000 0.467 13 D N -0.599 119.818 120.400 0.029 0.000 2.431 13 D HA 0.062 4.701 4.640 -0.002 0.000 0.213 13 D C 0.230 176.554 176.300 0.040 0.000 1.130 13 D CA -0.333 53.697 54.000 0.050 0.000 0.834 13 D CB 0.194 41.102 40.800 0.179 0.000 0.985 13 D HN 0.080 nan 8.370 nan 0.000 0.504 14 L N 0.881 122.109 121.223 0.009 0.000 2.436 14 L HA 0.496 4.835 4.340 -0.002 0.000 0.268 14 L C -1.698 175.125 176.870 -0.078 0.000 0.974 14 L CA -0.481 54.376 54.840 0.028 0.000 0.826 14 L CB 1.983 44.089 42.059 0.079 0.000 1.291 14 L HN 0.030 nan 8.230 nan 0.000 0.406 15 C N 3.854 123.072 119.300 -0.136 0.000 2.707 15 C HA 0.601 5.060 4.460 -0.002 0.000 0.313 15 C C -0.314 174.624 174.990 -0.086 0.000 1.209 15 C CA -1.210 57.632 59.018 -0.294 0.000 1.635 15 C CB 1.760 28.987 27.740 -0.856 0.000 2.206 15 C HN 0.859 nan 8.230 nan 0.000 0.485 16 L N 2.732 123.902 121.223 -0.088 0.000 2.265 16 L HA 0.615 4.954 4.340 -0.002 0.000 0.289 16 L C -1.023 175.749 176.870 -0.164 0.000 1.033 16 L CA -0.181 54.569 54.840 -0.149 0.000 0.814 16 L CB 0.342 42.374 42.059 -0.046 0.000 1.203 16 L HN 0.607 nan 8.230 nan 0.000 0.423 17 L N 5.464 126.548 121.223 -0.232 0.000 2.322 17 L HA 0.726 5.065 4.340 -0.002 0.000 0.279 17 L C 0.968 177.757 176.870 -0.136 0.000 1.036 17 L CA -0.071 54.684 54.840 -0.142 0.000 0.807 17 L CB 1.340 43.305 42.059 -0.156 0.000 1.226 17 L HN 0.886 nan 8.230 nan 0.000 0.433 18 G N 2.323 111.085 108.800 -0.063 0.000 2.528 18 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.262 18 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.262 18 G C -0.598 174.277 174.900 -0.041 0.000 1.200 18 G CA -0.073 45.000 45.100 -0.045 0.000 0.951 18 G HN 0.712 nan 8.290 nan 0.000 0.566 19 D N 0.027 120.403 120.400 -0.040 0.000 2.264 19 D HA 0.481 5.120 4.640 -0.002 0.000 0.250 19 D C 1.780 178.057 176.300 -0.039 0.000 1.113 19 D CA 0.175 54.166 54.000 -0.016 0.000 0.871 19 D CB 1.468 42.270 40.800 0.003 0.000 1.167 19 D HN 0.428 nan 8.370 nan 0.000 0.447 20 V N 4.164 124.078 119.914 -0.000 0.000 2.568 20 V HA -0.286 3.833 4.120 -0.002 0.000 0.253 20 V C 2.356 178.473 176.094 0.038 0.000 1.072 20 V CA 2.271 64.584 62.300 0.021 0.000 1.084 20 V CB -0.908 30.952 31.823 0.061 0.000 0.676 20 V HN 0.727 nan 8.190 nan 0.000 0.469 21 Q N 1.507 121.327 119.800 0.034 0.000 2.224 21 Q HA -0.076 4.263 4.340 -0.002 0.000 0.203 21 Q C 0.937 176.816 176.000 -0.201 0.000 0.970 21 Q CA 1.795 57.603 55.803 0.009 0.000 0.865 21 Q CB -0.058 28.754 28.738 0.122 0.000 0.922 21 Q HN 0.639 nan 8.270 nan 0.000 0.445 22 V N -1.461 118.332 119.914 -0.202 0.000 2.570 22 V HA 0.462 4.581 4.120 -0.002 0.000 0.271 22 V C -2.838 173.142 176.094 -0.189 0.000 1.005 22 V CA -2.103 60.041 62.300 -0.260 0.000 1.111 22 V CB 0.521 32.141 31.823 -0.339 0.000 1.259 22 V HN 0.022 nan 8.190 nan 0.000 0.571 23 P HA 0.399 nan 4.420 nan 0.000 0.274 23 P C -0.461 176.605 177.300 -0.390 0.000 1.237 23 P CA -0.032 62.856 63.100 -0.353 0.000 0.793 23 P CB 2.345 33.709 31.700 -0.559 0.000 0.977 24 V N 2.731 122.390 119.914 -0.424 0.000 2.448 24 V HA 0.339 4.458 4.120 -0.002 0.000 0.295 24 V C -0.052 175.749 176.094 -0.488 0.000 1.025 24 V CA -0.414 61.706 62.300 -0.299 0.000 0.859 24 V CB 0.697 32.452 31.823 -0.113 0.000 0.988 24 V HN 0.342 nan 8.190 nan 0.000 0.431 25 F N 4.758 124.711 119.950 0.005 0.000 2.394 25 F HA 0.622 5.147 4.527 -0.002 0.000 0.340 25 F C -0.068 175.677 175.800 -0.092 0.000 1.105 25 F CA -0.595 57.407 58.000 0.005 0.000 1.124 25 F CB 1.506 40.605 39.000 0.165 0.000 1.145 25 F HN 0.305 nan 8.300 nan 0.000 0.505 26 L N 4.821 126.075 121.223 0.051 0.000 2.325 26 L HA 0.566 4.905 4.340 -0.002 0.000 0.281 26 L C -1.352 175.559 176.870 0.068 0.000 1.004 26 L CA -0.390 54.436 54.840 -0.023 0.000 0.823 26 L CB 1.006 42.971 42.059 -0.157 0.000 1.236 26 L HN 0.508 nan 8.230 nan 0.000 0.415 27 L N 5.262 126.529 121.223 0.072 0.000 2.296 27 L HA 0.558 4.897 4.340 -0.002 0.000 0.286 27 L C 0.103 176.950 176.870 -0.038 0.000 1.023 27 L CA -0.585 54.251 54.840 -0.005 0.000 0.812 27 L CB 1.489 43.465 42.059 -0.139 0.000 1.223 27 L HN 0.604 nan 8.230 nan 0.000 0.421 28 R N 3.686 124.077 120.500 -0.181 0.000 2.196 28 R HA 0.298 4.637 4.340 -0.002 0.000 0.340 28 R C 0.374 176.363 176.300 -0.518 0.000 1.043 28 R CA -0.287 55.443 56.100 -0.618 0.000 0.883 28 R CB 0.596 30.496 30.300 -0.667 0.000 1.078 28 R HN 0.755 nan 8.270 nan 0.000 0.462 29 L N 3.036 123.938 121.223 -0.536 0.000 2.416 29 L HA 0.334 4.673 4.340 -0.002 0.000 0.216 29 L C 1.115 177.881 176.870 -0.174 0.000 1.098 29 L CA 0.436 55.081 54.840 -0.326 0.000 0.840 29 L CB 0.314 42.266 42.059 -0.178 0.000 0.981 29 L HN 0.837 nan 8.230 nan 0.000 0.462 30 G N -0.489 108.130 108.800 -0.301 0.000 2.340 30 G HA2 0.085 4.044 3.960 -0.002 0.000 0.299 30 G HA3 0.085 4.044 3.960 -0.002 0.000 0.299 30 G C -0.011 174.729 174.900 -0.266 0.000 1.291 30 G CA 0.077 45.063 45.100 -0.190 0.000 0.841 30 G HN 0.092 nan 8.290 nan 0.000 0.500 31 E N -0.953 119.163 120.200 -0.139 0.000 2.265 31 E HA 0.176 4.525 4.350 -0.002 0.000 0.196 31 E C 1.236 177.791 176.600 -0.074 0.000 0.996 31 E CA 1.469 57.809 56.400 -0.100 0.000 0.832 31 E CB 0.156 29.835 29.700 -0.034 0.000 0.756 31 E HN 0.979 nan 8.360 nan 0.000 0.491 32 A N 0.753 123.532 122.820 -0.068 0.000 2.663 32 A HA 0.384 4.703 4.320 -0.002 0.000 0.273 32 A C -0.263 177.332 177.584 0.019 0.000 0.932 32 A CA -0.277 51.776 52.037 0.027 0.000 1.055 32 A CB 0.999 20.042 19.000 0.072 0.000 1.206 32 A HN 0.073 nan 8.150 nan 0.000 0.485 33 S N -0.807 114.772 115.700 -0.201 0.000 2.543 33 S HA 0.728 5.197 4.470 -0.002 0.000 0.273 33 S C -2.099 172.231 174.600 -0.451 0.000 1.152 33 S CA -0.312 57.784 58.200 -0.174 0.000 0.910 33 S CB 0.772 64.027 63.200 0.091 0.000 1.105 33 S HN 0.457 nan 8.310 nan 0.000 0.465 34 W N 1.863 123.031 121.300 -0.220 0.000 3.062 34 W HA 0.813 5.471 4.660 -0.002 0.000 0.336 34 W C -0.341 176.099 176.519 -0.131 0.000 1.224 34 W CA -0.620 56.620 57.345 -0.174 0.000 1.159 34 W CB 1.647 30.988 29.460 -0.200 0.000 1.454 34 W HN 0.852 nan 8.180 nan 0.000 0.569 35 A N 1.473 124.375 122.820 0.136 0.000 2.469 35 A HA 0.947 5.266 4.320 -0.002 0.000 0.299 35 A C -1.674 175.871 177.584 -0.065 0.000 1.098 35 A CA -0.808 51.266 52.037 0.061 0.000 0.737 35 A CB 1.191 20.230 19.000 0.065 0.000 1.312 35 A HN 0.655 nan 8.150 nan 0.000 0.414 36 L N 0.774 121.887 121.223 -0.183 0.000 2.334 36 L HA 0.749 5.088 4.340 -0.002 0.000 0.273 36 L C -0.933 175.848 176.870 -0.148 0.000 1.013 36 L CA -1.034 53.599 54.840 -0.345 0.000 0.816 36 L CB 1.948 43.406 42.059 -1.002 0.000 1.278 36 L HN 0.424 nan 8.230 nan 0.000 0.431 37 V N 1.153 121.032 119.914 -0.058 0.000 2.577 37 V HA 0.526 4.645 4.120 -0.002 0.000 0.303 37 V C -0.761 175.495 176.094 0.270 0.000 1.042 37 V CA -0.676 61.618 62.300 -0.011 0.000 0.872 37 V CB 1.570 33.080 31.823 -0.522 0.000 0.998 37 V HN 0.818 nan 8.190 nan 0.000 0.423 38 E N 2.384 122.807 120.200 0.371 0.000 7.835 38 E HA -0.126 4.223 4.350 -0.002 0.000 0.463 38 E C 0.577 177.466 176.600 0.483 0.000 0.612 38 E CA 0.752 57.391 56.400 0.398 0.000 1.100 38 E CB -0.646 29.280 29.700 0.378 0.000 0.976 38 E HN 1.081 nan 8.360 nan 0.000 0.262 39 G N 1.074 110.054 108.800 0.299 0.000 3.192 39 G HA2 0.466 4.425 3.960 -0.002 0.000 0.239 39 G HA3 0.466 4.425 3.960 -0.002 0.000 0.239 39 G C 0.801 175.791 174.900 0.149 0.000 1.084 39 G CA 1.284 46.504 45.100 0.199 0.000 0.784 39 G HN 1.072 nan 8.290 nan 0.000 0.540 40 G N 0.530 109.367 108.800 0.062 0.000 2.633 40 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.263 40 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.263 40 G C 0.149 175.059 174.900 0.017 0.000 1.310 40 G CA 0.163 45.263 45.100 -0.001 0.000 0.914 40 G HN 1.205 nan 8.290 nan 0.000 0.569 41 I N -3.131 117.469 120.570 0.050 0.000 2.493 41 I HA 0.683 4.852 4.170 -0.002 0.000 0.298 41 I C 1.206 177.395 176.117 0.119 0.000 0.998 41 I CA -0.277 61.097 61.300 0.123 0.000 1.137 41 I CB 1.904 40.002 38.000 0.163 0.000 1.310 41 I HN 0.413 nan 8.210 nan 0.000 0.445 42 S N 3.658 119.440 115.700 0.136 0.000 2.387 42 S HA -0.234 4.235 4.470 -0.002 0.000 0.230 42 S C 1.752 176.284 174.600 -0.113 0.000 1.035 42 S CA 2.155 60.354 58.200 -0.002 0.000 1.014 42 S CB -0.554 62.621 63.200 -0.041 0.000 0.836 42 S HN 0.892 nan 8.310 nan 0.000 0.466 43 R N 1.816 122.298 120.500 -0.029 0.000 2.293 43 R HA 0.024 4.363 4.340 -0.002 0.000 0.219 43 R C 0.443 176.737 176.300 -0.010 0.000 1.091 43 R CA 1.485 57.564 56.100 -0.034 0.000 1.004 43 R CB -0.543 29.767 30.300 0.017 0.000 0.865 43 R HN 0.132 nan 8.270 nan 0.000 0.469 44 D N 0.493 120.904 120.400 0.019 0.000 2.328 44 D HA 0.197 4.836 4.640 -0.002 0.000 0.221 44 D C 1.387 177.716 176.300 0.049 0.000 1.072 44 D CA 0.699 54.721 54.000 0.036 0.000 0.850 44 D CB 0.576 41.403 40.800 0.044 0.000 0.922 44 D HN 0.392 nan 8.370 nan 0.000 0.516 45 A N 0.995 123.831 122.820 0.026 0.000 1.883 45 A HA -0.207 4.113 4.320 -0.002 0.000 0.217 45 A C 2.015 179.664 177.584 0.108 0.000 1.186 45 A CA 1.242 53.320 52.037 0.068 0.000 0.624 45 A CB -0.144 18.857 19.000 0.001 0.000 0.822 45 A HN 0.051 nan 8.150 nan 0.000 0.444 46 E N -0.660 119.581 120.200 0.068 0.000 2.152 46 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 46 E C 1.962 178.643 176.600 0.136 0.000 0.983 46 E CA 0.898 57.367 56.400 0.116 0.000 0.818 46 E CB -0.460 29.278 29.700 0.063 0.000 0.758 46 E HN 0.527 nan 8.360 nan 0.000 0.467 47 L N 0.699 121.973 121.223 0.084 0.000 1.994 47 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 47 L C 2.280 179.185 176.870 0.058 0.000 1.071 47 L CA 1.375 56.250 54.840 0.059 0.000 0.745 47 L CB -0.561 41.521 42.059 0.039 0.000 0.892 47 L HN -0.113 nan 8.230 nan 0.000 0.431 48 V N -0.865 119.093 119.914 0.074 0.000 2.343 48 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 48 V C 2.205 178.338 176.094 0.066 0.000 1.051 48 V CA 2.092 64.421 62.300 0.049 0.000 1.036 48 V CB -0.956 30.901 31.823 0.057 0.000 0.654 48 V HN 0.731 nan 8.190 nan 0.000 0.451 49 W N 0.970 122.241 121.300 -0.048 0.000 2.335 49 W HA -0.271 4.388 4.660 -0.002 0.000 0.311 49 W C 2.454 178.934 176.519 -0.065 0.000 1.213 49 W CA 2.101 59.408 57.345 -0.063 0.000 1.274 49 W CB -0.226 29.209 29.460 -0.041 0.000 1.148 49 W HN 0.309 nan 8.180 nan 0.000 0.498 50 A N 0.722 123.523 122.820 -0.032 0.000 1.883 50 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 50 A C 1.643 179.111 177.584 -0.193 0.000 1.186 50 A CA 2.274 54.233 52.037 -0.130 0.000 0.624 50 A CB -1.149 17.845 19.000 -0.010 0.000 0.822 50 A HN 0.260 nan 8.150 nan 0.000 0.444 51 D N -0.604 119.730 120.400 -0.109 0.000 2.117 51 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 51 D C 1.843 178.100 176.300 -0.072 0.000 0.982 51 D CA 1.174 55.140 54.000 -0.056 0.000 0.828 51 D CB -0.441 40.367 40.800 0.012 0.000 0.967 51 D HN 0.322 nan 8.370 nan 0.000 0.464 52 L N 0.537 121.636 121.223 -0.206 0.000 2.042 52 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 52 L C 2.020 178.629 176.870 -0.436 0.000 1.076 52 L CA 1.631 56.279 54.840 -0.320 0.000 0.749 52 L CB -0.518 41.270 42.059 -0.452 0.000 0.893 52 L HN 0.066 nan 8.230 nan 0.000 0.432 53 C N -0.393 118.549 119.300 -0.596 0.000 2.437 53 C HA -0.040 4.419 4.460 -0.002 0.000 0.283 53 C C 2.653 177.405 174.990 -0.397 0.000 1.424 53 C CA 0.366 59.039 59.018 -0.575 0.000 1.782 53 C CB -1.291 26.045 27.740 -0.674 0.000 1.833 53 C HN 0.495 nan 8.230 nan 0.000 0.532 54 R N -0.711 119.569 120.500 -0.367 0.000 2.148 54 R HA -0.134 4.205 4.340 -0.002 0.000 0.227 54 R C 1.632 177.591 176.300 -0.567 0.000 1.103 54 R CA 1.516 57.336 56.100 -0.466 0.000 0.983 54 R CB -0.175 29.792 30.300 -0.555 0.000 0.874 54 R HN 0.637 nan 8.270 nan 0.000 0.451 55 W N -0.524 120.587 121.300 -0.314 0.000 2.735 55 W HA 0.175 4.834 4.660 -0.001 0.000 0.264 55 W C 0.098 176.319 176.519 -0.496 0.000 1.233 55 W CA -0.136 57.014 57.345 -0.324 0.000 1.408 55 W CB 0.645 29.887 29.460 -0.363 0.000 1.038 55 W HN -0.327 nan 8.180 nan 0.000 0.603 56 V N 1.624 121.253 119.914 -0.476 0.000 2.293 56 V HA 0.410 4.529 4.120 -0.002 0.000 0.275 56 V C 0.829 176.706 176.094 -0.361 0.000 1.021 56 V CA -0.194 61.722 62.300 -0.640 0.000 0.815 56 V CB 0.479 31.717 31.823 -0.976 0.000 1.025 56 V HN 0.118 nan 8.190 nan 0.000 0.448 57 A N 3.282 125.990 122.820 -0.187 0.000 1.930 57 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 57 A C 1.069 178.586 177.584 -0.112 0.000 1.175 57 A CA 1.413 53.373 52.037 -0.129 0.000 0.627 57 A CB -0.052 18.919 19.000 -0.049 0.000 0.815 57 A HN 0.725 nan 8.150 nan 0.000 0.443 58 D N -1.869 118.478 120.400 -0.089 0.000 2.454 58 D HA 0.416 5.055 4.640 -0.002 0.000 0.247 58 D C -2.414 173.832 176.300 -0.089 0.000 1.129 58 D CA -2.170 51.798 54.000 -0.054 0.000 0.877 58 D CB 1.499 42.300 40.800 0.003 0.000 1.082 58 D HN -0.075 nan 8.370 nan 0.000 0.537 59 P HA -0.073 nan 4.420 nan 0.000 0.230 59 P C 1.146 178.430 177.300 -0.027 0.000 1.158 59 P CA 0.647 63.692 63.100 -0.091 0.000 0.769 59 P CB 0.194 31.920 31.700 0.045 0.000 0.807 60 S N -1.131 114.575 115.700 0.009 0.000 2.595 60 S HA -0.136 4.333 4.470 -0.002 0.000 0.235 60 S C 1.584 176.191 174.600 0.012 0.000 0.974 60 S CA 0.700 58.921 58.200 0.034 0.000 0.942 60 S CB -0.900 62.334 63.200 0.057 0.000 0.766 60 S HN 0.276 nan 8.310 nan 0.000 0.536 61 Q N 0.569 120.327 119.800 -0.070 0.000 2.360 61 Q HA 0.230 4.569 4.340 -0.002 0.000 0.202 61 Q C -0.485 175.203 176.000 -0.521 0.000 0.915 61 Q CA -0.027 55.638 55.803 -0.231 0.000 0.943 61 Q CB 0.417 29.183 28.738 0.046 0.000 1.064 61 Q HN 0.424 nan 8.270 nan 0.000 0.511 62 V N 2.212 121.953 119.914 -0.288 0.000 2.387 62 V HA -0.003 4.116 4.120 -0.002 0.000 0.260 62 V C 0.536 176.523 176.094 -0.179 0.000 1.054 62 V CA -0.001 62.172 62.300 -0.213 0.000 0.967 62 V CB 0.412 32.131 31.823 -0.173 0.000 1.036 62 V HN 0.327 nan 8.190 nan 0.000 0.481 63 H N 3.627 122.621 119.070 -0.127 0.000 2.553 63 H HA 0.268 4.823 4.556 -0.002 0.000 0.276 63 H C -0.304 174.601 175.328 -0.704 0.000 0.979 63 H CA 0.461 56.239 56.048 -0.450 0.000 1.268 63 H CB 0.385 29.777 29.762 -0.616 0.000 1.450 63 H HN 0.594 nan 8.280 nan 0.000 0.527 64 Y N -1.572 118.821 120.300 0.154 0.000 2.562 64 Y HA 0.310 4.859 4.550 -0.002 0.000 0.345 64 Y C -1.087 174.896 175.900 0.138 0.000 1.045 64 Y CA -1.178 57.000 58.100 0.130 0.000 1.028 64 Y CB 2.413 40.915 38.460 0.070 0.000 1.297 64 Y HN -0.038 nan 8.280 nan 0.000 0.463 65 W N 4.615 125.999 121.300 0.141 0.000 2.631 65 W HA 0.553 5.213 4.660 -0.001 0.000 0.321 65 W C -2.350 174.174 176.519 0.009 0.000 1.004 65 W CA -1.610 55.762 57.345 0.045 0.000 1.291 65 W CB 1.301 30.783 29.460 0.036 0.000 1.300 65 W HN 0.390 nan 8.180 nan 0.000 0.422 66 L N 6.905 128.277 121.223 0.248 0.000 2.292 66 L HA 0.464 4.803 4.340 -0.002 0.000 0.284 66 L C 0.113 177.036 176.870 0.088 0.000 1.065 66 L CA -0.414 54.352 54.840 -0.123 0.000 0.806 66 L CB 0.895 42.462 42.059 -0.820 0.000 1.175 66 L HN 0.109 nan 8.230 nan 0.000 0.431 67 I N 2.066 122.773 120.570 0.229 0.000 2.466 67 I HA 0.227 4.396 4.170 -0.002 0.000 0.289 67 I C 1.199 177.565 176.117 0.416 0.000 1.026 67 I CA -0.289 61.206 61.300 0.324 0.000 1.078 67 I CB 1.761 39.947 38.000 0.310 0.000 1.249 67 I HN 0.752 nan 8.210 nan 0.000 0.429 68 T N 2.071 116.827 114.554 0.336 0.000 2.896 68 T HA 0.028 4.377 4.350 -0.002 0.000 0.263 68 T C 0.606 175.250 174.700 -0.093 0.000 1.050 68 T CA 1.097 63.232 62.100 0.059 0.000 1.140 68 T CB 0.012 68.869 68.868 -0.019 0.000 0.877 68 T HN 0.746 nan 8.240 nan 0.000 0.457 69 H N -0.263 118.723 119.070 -0.141 0.000 2.917 69 H HA 0.345 4.900 4.556 -0.001 0.000 0.299 69 H C -0.066 175.278 175.328 0.027 0.000 1.418 69 H CA -0.666 55.292 56.048 -0.150 0.000 1.138 69 H CB 0.982 30.602 29.762 -0.237 0.000 1.830 69 H HN 0.186 nan 8.280 nan 0.000 0.514 70 K N 0.023 120.418 120.400 -0.009 0.000 2.444 70 K HA 0.100 4.419 4.320 -0.002 0.000 0.193 70 K C -0.295 176.416 176.600 0.184 0.000 1.024 70 K CA -0.110 56.202 56.287 0.041 0.000 1.077 70 K CB -0.221 32.229 32.500 -0.083 0.000 0.833 70 K HN 0.482 nan 8.250 nan 0.000 0.517 71 H N 0.706 119.801 119.070 0.042 0.000 2.871 71 H HA -0.083 4.470 4.556 -0.005 0.000 0.355 71 H C 0.894 176.304 175.328 0.136 0.000 1.092 71 H CA -0.121 56.021 56.048 0.156 0.000 1.420 71 H CB 0.487 30.399 29.762 0.249 0.000 1.400 71 H HN 0.270 nan 8.280 nan 0.000 0.604 72 Y N 1.309 121.797 120.300 0.314 0.000 2.241 72 Y HA -0.255 4.292 4.550 -0.004 0.000 0.286 72 Y C 1.543 177.591 175.900 0.247 0.000 1.166 72 Y CA 1.294 59.537 58.100 0.239 0.000 1.203 72 Y CB -0.225 38.337 38.460 0.170 0.000 0.977 72 Y HN 0.618 nan 8.280 nan 0.000 0.529 73 D N -1.368 118.604 120.400 -0.713 0.000 2.328 73 D HA -0.098 4.541 4.640 -0.002 0.000 0.226 73 D C 0.720 176.709 176.300 -0.519 0.000 1.066 73 D CA 0.482 54.152 54.000 -0.550 0.000 0.861 73 D CB -0.729 39.733 40.800 -0.563 0.000 0.912 73 D HN 0.656 nan 8.370 nan 0.000 0.521 74 H N -0.500 118.538 119.070 -0.053 0.000 3.058 74 H HA 0.209 4.765 4.556 -0.000 0.000 0.266 74 H C 0.848 176.215 175.328 0.065 0.000 1.135 74 H CA 0.318 56.354 56.048 -0.020 0.000 1.174 74 H CB 0.893 30.526 29.762 -0.215 0.000 1.581 74 H HN 0.343 nan 8.280 nan 0.000 0.553 75 C N -2.353 117.053 119.300 0.177 0.000 3.981 75 C HA 0.451 4.910 4.460 -0.002 0.000 0.306 75 C C 2.150 177.262 174.990 0.205 0.000 2.005 75 C CA 0.184 59.308 59.018 0.175 0.000 1.655 75 C CB -0.678 27.317 27.740 0.425 0.000 3.164 75 C HN 0.322 nan 8.230 nan 0.000 0.554 76 G N 1.930 110.873 108.800 0.238 0.000 2.448 76 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.219 76 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.219 76 G C 1.359 176.418 174.900 0.265 0.000 1.127 76 G CA 1.023 46.329 45.100 0.343 0.000 0.766 76 G HN 0.597 nan 8.290 nan 0.000 0.552 77 L N -0.060 121.254 121.223 0.152 0.000 2.395 77 L HA 0.184 4.523 4.340 -0.002 0.000 0.218 77 L C 2.649 179.519 176.870 0.001 0.000 1.130 77 L CA -0.088 54.872 54.840 0.201 0.000 0.826 77 L CB -0.159 42.097 42.059 0.328 0.000 0.941 77 L HN 0.178 nan 8.230 nan 0.000 0.451 78 L N 0.295 121.288 121.223 -0.384 0.000 2.012 78 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 78 L C -0.264 176.214 176.870 -0.653 0.000 1.073 78 L CA 1.523 55.944 54.840 -0.699 0.000 0.748 78 L CB -1.719 39.782 42.059 -0.931 0.000 0.891 78 L HN 0.249 nan 8.230 nan 0.000 0.431 79 P HA -0.136 nan 4.420 nan 0.000 0.226 79 P C 0.798 177.553 177.300 -0.909 0.000 1.153 79 P CA 1.376 63.814 63.100 -1.104 0.000 0.777 79 P CB 0.001 30.714 31.700 -1.644 0.000 0.794 80 Y N -1.570 118.566 120.300 -0.274 0.000 2.389 80 Y HA 0.154 4.703 4.550 -0.002 0.000 0.292 80 Y C 2.153 177.966 175.900 -0.145 0.000 1.117 80 Y CA 0.512 58.506 58.100 -0.177 0.000 1.195 80 Y CB -0.499 37.891 38.460 -0.118 0.000 1.076 80 Y HN -0.208 nan 8.280 nan 0.000 0.548 81 L N -2.320 118.943 121.223 0.067 0.000 2.515 81 L HA -0.015 4.324 4.340 -0.002 0.000 0.223 81 L C 1.853 178.776 176.870 0.090 0.000 1.079 81 L CA 0.034 54.929 54.840 0.093 0.000 0.857 81 L CB -0.326 41.917 42.059 0.306 0.000 1.050 81 L HN 0.263 nan 8.230 nan 0.000 0.476 82 C N 1.188 120.529 119.300 0.068 0.000 2.413 82 C HA -0.082 4.377 4.460 -0.002 0.000 0.277 82 C C 0.123 175.089 174.990 -0.040 0.000 1.265 82 C CA 0.807 59.850 59.018 0.042 0.000 1.752 82 C CB -1.295 26.402 27.740 -0.072 0.000 1.998 82 C HN 0.337 nan 8.230 nan 0.000 0.489 83 P HA -0.071 nan 4.420 nan 0.000 0.222 83 P C 1.218 178.444 177.300 -0.122 0.000 1.147 83 P CA 1.227 64.254 63.100 -0.121 0.000 0.790 83 P CB -0.224 31.382 31.700 -0.156 0.000 0.780 84 R N -1.035 119.363 120.500 -0.170 0.000 2.310 84 R HA 0.187 4.526 4.340 -0.002 0.000 0.202 84 R C 0.324 176.631 176.300 0.012 0.000 0.933 84 R CA 0.290 56.260 56.100 -0.216 0.000 1.054 84 R CB -0.112 29.750 30.300 -0.730 0.000 0.985 84 R HN 0.240 nan 8.270 nan 0.000 0.489 85 L N 2.044 123.293 121.223 0.043 0.000 2.502 85 L HA 0.281 4.620 4.340 -0.002 0.000 0.247 85 L C -1.701 175.201 176.870 0.053 0.000 1.180 85 L CA -1.520 53.370 54.840 0.084 0.000 0.956 85 L CB 1.647 43.766 42.059 0.100 0.000 1.282 85 L HN -0.148 nan 8.230 nan 0.000 0.470 86 P HA -0.116 nan 4.420 nan 0.000 0.220 86 P C 0.498 177.820 177.300 0.035 0.000 1.148 86 P CA 1.185 64.302 63.100 0.027 0.000 0.803 86 P CB 0.365 32.080 31.700 0.025 0.000 0.782 87 N N -0.594 118.141 118.700 0.057 0.000 2.230 87 N HA 0.062 4.801 4.740 -0.002 0.000 0.202 87 N C 0.160 175.703 175.510 0.054 0.000 1.119 87 N CA -0.161 52.928 53.050 0.067 0.000 0.851 87 N CB 0.465 39.037 38.487 0.142 0.000 0.990 87 N HN 0.046 nan 8.380 nan 0.000 0.497 88 V N 1.100 121.047 119.914 0.055 0.000 2.775 88 V HA 0.111 4.230 4.120 -0.002 0.000 0.299 88 V C 0.013 176.144 176.094 0.062 0.000 1.062 88 V CA -0.137 62.198 62.300 0.060 0.000 1.063 88 V CB 1.514 33.418 31.823 0.135 0.000 0.994 88 V HN 0.189 nan 8.190 nan 0.000 0.483 89 Q N 4.236 124.078 119.800 0.069 0.000 2.325 89 Q HA 0.499 4.838 4.340 -0.002 0.000 0.270 89 Q C -1.457 174.682 176.000 0.232 0.000 1.020 89 Q CA -0.669 55.215 55.803 0.135 0.000 0.785 89 Q CB 1.967 30.796 28.738 0.152 0.000 1.259 89 Q HN 0.641 nan 8.270 nan 0.000 0.452 90 V N 5.873 125.902 119.914 0.193 0.000 2.455 90 V HA 0.220 4.339 4.120 -0.002 0.000 0.273 90 V C -0.041 176.189 176.094 0.227 0.000 1.045 90 V CA -0.204 62.216 62.300 0.200 0.000 0.976 90 V CB 0.685 32.553 31.823 0.075 0.000 0.993 90 V HN 0.703 nan 8.190 nan 0.000 0.475 91 L N 5.513 126.872 121.223 0.226 0.000 2.280 91 L HA 0.850 5.189 4.340 -0.002 0.000 0.287 91 L C 0.153 177.164 176.870 0.234 0.000 1.023 91 L CA -0.116 54.843 54.840 0.198 0.000 0.819 91 L CB 1.206 43.343 42.059 0.130 0.000 1.212 91 L HN 0.766 nan 8.230 nan 0.000 0.420 92 A N 1.994 124.947 122.820 0.222 0.000 2.587 92 A HA 0.718 5.037 4.320 -0.002 0.000 0.293 92 A C -0.236 177.395 177.584 0.078 0.000 1.087 92 A CA -0.514 51.631 52.037 0.179 0.000 0.692 92 A CB 1.830 20.920 19.000 0.151 0.000 1.291 92 A HN 0.637 nan 8.150 nan 0.000 0.407 93 S N 0.085 115.792 115.700 0.012 0.000 2.589 93 S HA 0.145 4.614 4.470 -0.002 0.000 0.265 93 S C 0.645 175.211 174.600 -0.057 0.000 1.342 93 S CA 0.566 58.755 58.200 -0.018 0.000 1.005 93 S CB 0.350 63.532 63.200 -0.029 0.000 0.909 93 S HN 0.680 nan 8.310 nan 0.000 0.555 94 E N 1.098 121.279 120.200 -0.031 0.000 2.085 94 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 94 E C 2.249 178.797 176.600 -0.086 0.000 0.994 94 E CA 1.137 57.513 56.400 -0.040 0.000 0.801 94 E CB -0.171 29.521 29.700 -0.013 0.000 0.743 94 E HN 0.615 nan 8.360 nan 0.000 0.453 95 R N 0.144 120.590 120.500 -0.091 0.000 2.148 95 R HA -0.043 4.296 4.340 -0.002 0.000 0.227 95 R C 2.298 178.462 176.300 -0.227 0.000 1.103 95 R CA 1.230 57.252 56.100 -0.130 0.000 0.983 95 R CB -0.178 30.052 30.300 -0.116 0.000 0.874 95 R HN 0.132 nan 8.270 nan 0.000 0.451 96 T N 0.205 114.583 114.554 -0.292 0.000 2.851 96 T HA -0.104 4.245 4.350 -0.002 0.000 0.262 96 T C 2.081 176.231 174.700 -0.917 0.000 1.043 96 T CA 0.980 62.754 62.100 -0.542 0.000 1.140 96 T CB -0.247 68.346 68.868 -0.459 0.000 0.872 96 T HN 0.312 nan 8.240 nan 0.000 0.446 97 C N 1.712 120.659 119.300 -0.588 0.000 2.413 97 C HA -0.108 4.351 4.460 -0.002 0.000 0.276 97 C C 2.897 177.751 174.990 -0.227 0.000 1.248 97 C CA 0.661 59.461 59.018 -0.364 0.000 1.742 97 C CB -1.206 26.497 27.740 -0.063 0.000 2.017 97 C HN 0.608 nan 8.230 nan 0.000 0.481 98 Q N 0.777 120.464 119.800 -0.189 0.000 2.181 98 Q HA -0.164 4.175 4.340 -0.002 0.000 0.205 98 Q C 2.449 178.379 176.000 -0.117 0.000 0.980 98 Q CA 1.774 57.515 55.803 -0.104 0.000 0.862 98 Q CB -0.341 28.344 28.738 -0.089 0.000 0.905 98 Q HN 0.772 nan 8.270 nan 0.000 0.429 99 A N 0.296 122.964 122.820 -0.254 0.000 1.972 99 A HA -0.161 4.159 4.320 -0.002 0.000 0.219 99 A C 1.323 178.860 177.584 -0.078 0.000 1.169 99 A CA 0.955 52.863 52.037 -0.214 0.000 0.635 99 A CB -0.669 18.140 19.000 -0.318 0.000 0.810 99 A HN 0.488 nan 8.150 nan 0.000 0.446 100 W N -0.003 121.288 121.300 -0.016 0.000 2.800 100 W HA 0.116 4.777 4.660 0.002 0.000 0.249 100 W C 1.005 177.552 176.519 0.048 0.000 1.294 100 W CA 0.634 57.992 57.345 0.022 0.000 1.402 100 W CB -0.183 29.379 29.460 0.170 0.000 1.126 100 W HN 0.222 nan 8.180 nan 0.000 0.652 101 K N -0.018 120.497 120.400 0.191 0.000 2.374 101 K HA 0.071 4.390 4.320 -0.002 0.000 0.196 101 K C 0.573 177.213 176.600 0.067 0.000 1.023 101 K CA 0.144 56.507 56.287 0.125 0.000 1.103 101 K CB 0.545 33.100 32.500 0.091 0.000 0.848 101 K HN -0.133 nan 8.250 nan 0.000 0.528 102 S N 0.837 116.559 115.700 0.037 0.000 2.442 102 S HA 0.188 4.657 4.470 -0.002 0.000 0.297 102 S C 0.906 175.502 174.600 -0.007 0.000 1.131 102 S CA -0.448 57.755 58.200 0.005 0.000 1.092 102 S CB 1.471 64.660 63.200 -0.019 0.000 0.998 102 S HN 0.135 nan 8.310 nan 0.000 0.478 103 E N 2.500 122.701 120.200 0.000 0.000 2.072 103 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 103 E C 2.076 178.662 176.600 -0.023 0.000 0.985 103 E CA 1.523 57.920 56.400 -0.005 0.000 0.801 103 E CB -0.043 29.661 29.700 0.007 0.000 0.750 103 E HN 0.883 nan 8.360 nan 0.000 0.452 104 S N 0.700 116.387 115.700 -0.021 0.000 2.402 104 S HA -0.081 4.388 4.470 -0.002 0.000 0.229 104 S C 2.175 176.751 174.600 -0.039 0.000 1.021 104 S CA 0.877 59.062 58.200 -0.025 0.000 0.974 104 S CB -0.068 63.121 63.200 -0.019 0.000 0.800 104 S HN 0.265 nan 8.310 nan 0.000 0.484 105 A N 1.513 124.303 122.820 -0.049 0.000 1.872 105 A HA 0.140 4.459 4.320 -0.002 0.000 0.214 105 A C 2.428 179.942 177.584 -0.117 0.000 1.187 105 A CA 1.455 53.455 52.037 -0.061 0.000 0.614 105 A CB -1.131 17.834 19.000 -0.059 0.000 0.826 105 A HN 0.433 nan 8.150 nan 0.000 0.442 106 V N -0.005 119.802 119.914 -0.178 0.000 2.407 106 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 106 V C 2.607 178.570 176.094 -0.219 0.000 1.055 106 V CA 2.203 64.279 62.300 -0.373 0.000 1.049 106 V CB -0.804 30.764 31.823 -0.426 0.000 0.662 106 V HN 0.572 nan 8.190 nan 0.000 0.455 107 R N -0.321 120.119 120.500 -0.101 0.000 2.112 107 R HA -0.190 4.149 4.340 -0.002 0.000 0.242 107 R C 2.216 178.494 176.300 -0.037 0.000 1.137 107 R CA 2.103 58.177 56.100 -0.044 0.000 0.944 107 R CB -0.424 29.860 30.300 -0.026 0.000 0.857 107 R HN 0.429 nan 8.270 nan 0.000 0.435 108 V N -0.091 119.797 119.914 -0.045 0.000 2.307 108 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 108 V C 2.326 178.410 176.094 -0.017 0.000 1.045 108 V CA 1.599 63.879 62.300 -0.034 0.000 1.024 108 V CB -0.266 31.544 31.823 -0.021 0.000 0.651 108 V HN 0.184 nan 8.190 nan 0.000 0.449 109 V N -0.111 119.794 119.914 -0.016 0.000 2.343 109 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 109 V C 2.420 178.583 176.094 0.115 0.000 1.051 109 V CA 2.061 64.400 62.300 0.065 0.000 1.036 109 V CB -0.637 31.135 31.823 -0.085 0.000 0.654 109 V HN 0.614 nan 8.190 nan 0.000 0.451 110 E N -0.229 120.017 120.200 0.077 0.000 2.106 110 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 110 E C 2.434 179.094 176.600 0.101 0.000 0.984 110 E CA 1.035 57.538 56.400 0.172 0.000 0.806 110 E CB -0.177 29.635 29.700 0.186 0.000 0.750 110 E HN 0.467 nan 8.360 nan 0.000 0.458 111 R N 1.011 121.532 120.500 0.035 0.000 2.081 111 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 111 R C 2.280 178.553 176.300 -0.044 0.000 1.131 111 R CA 0.998 57.097 56.100 -0.003 0.000 0.960 111 R CB -0.149 30.135 30.300 -0.027 0.000 0.856 111 R HN 0.155 nan 8.270 nan 0.000 0.436 112 L N 0.764 121.923 121.223 -0.107 0.000 2.093 112 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 112 L C 2.210 178.994 176.870 -0.144 0.000 1.085 112 L CA 0.985 55.653 54.840 -0.287 0.000 0.755 112 L CB -0.512 41.134 42.059 -0.688 0.000 0.904 112 L HN 0.299 nan 8.230 nan 0.000 0.435 113 N N 0.127 118.862 118.700 0.058 0.000 2.188 113 N HA -0.188 4.551 4.740 -0.002 0.000 0.184 113 N C 1.925 177.494 175.510 0.098 0.000 1.018 113 N CA 0.963 54.120 53.050 0.178 0.000 0.858 113 N CB -0.131 38.517 38.487 0.269 0.000 0.989 113 N HN 0.290 nan 8.380 nan 0.000 0.426 114 R N 1.408 121.949 120.500 0.068 0.000 2.148 114 R HA -0.050 4.289 4.340 -0.002 0.000 0.227 114 R C 1.649 177.963 176.300 0.024 0.000 1.103 114 R CA 1.062 57.188 56.100 0.043 0.000 0.983 114 R CB 0.070 30.396 30.300 0.044 0.000 0.874 114 R HN 0.326 nan 8.270 nan 0.000 0.451 115 Q N -0.088 119.716 119.800 0.007 0.000 2.364 115 Q HA -0.061 4.278 4.340 -0.002 0.000 0.207 115 Q C 1.467 177.480 176.000 0.021 0.000 0.970 115 Q CA 0.786 56.588 55.803 -0.001 0.000 0.888 115 Q CB 0.214 28.931 28.738 -0.036 0.000 0.951 115 Q HN 0.394 nan 8.270 nan 0.000 0.469 116 L N 0.303 121.556 121.223 0.050 0.000 2.607 116 L HA 0.174 4.513 4.340 -0.002 0.000 0.228 116 L C 0.271 177.177 176.870 0.059 0.000 1.123 116 L CA -0.299 54.587 54.840 0.077 0.000 0.890 116 L CB 0.191 42.335 42.059 0.142 0.000 1.103 116 L HN 0.137 nan 8.230 nan 0.000 0.468 117 L N 0.807 122.052 121.223 0.036 0.000 2.456 117 L HA 0.081 4.420 4.340 -0.002 0.000 0.272 117 L C 0.423 177.305 176.870 0.020 0.000 1.189 117 L CA -0.007 54.844 54.840 0.018 0.000 0.846 117 L CB 0.397 42.458 42.059 0.004 0.000 1.111 117 L HN 0.161 nan 8.230 nan 0.000 0.475 118 R N 1.783 122.293 120.500 0.016 0.000 2.532 118 R HA 0.387 4.726 4.340 -0.002 0.000 0.272 118 R C 1.076 177.381 176.300 0.008 0.000 1.032 118 R CA 0.128 56.238 56.100 0.015 0.000 1.089 118 R CB 0.601 30.912 30.300 0.019 0.000 1.098 118 R HN 0.713 nan 8.270 nan 0.000 0.526 119 A N 1.800 124.626 122.820 0.009 0.000 1.923 119 A HA -0.301 4.018 4.320 -0.002 0.000 0.222 119 A C 1.686 179.272 177.584 0.003 0.000 1.258 119 A CA 2.346 54.386 52.037 0.006 0.000 0.670 119 A CB -0.697 18.307 19.000 0.007 0.000 0.834 119 A HN 0.854 nan 8.150 nan 0.000 0.470 120 E N 1.180 121.382 120.200 0.004 0.000 2.502 120 E HA -0.074 4.275 4.350 -0.002 0.000 0.194 120 E C 0.342 176.941 176.600 -0.002 0.000 1.062 120 E CA 0.407 56.808 56.400 0.002 0.000 0.867 120 E CB -0.322 29.380 29.700 0.004 0.000 0.888 120 E HN 0.866 nan 8.360 nan 0.000 0.510 121 Q N -0.190 119.607 119.800 -0.005 0.000 2.282 121 Q HA 0.676 5.015 4.340 -0.002 0.000 0.260 121 Q C -0.396 175.591 176.000 -0.022 0.000 0.964 121 Q CA -0.822 54.973 55.803 -0.014 0.000 0.880 121 Q CB 1.071 29.798 28.738 -0.018 0.000 1.286 121 Q HN 0.099 nan 8.270 nan 0.000 0.445 122 R N 2.662 123.146 120.500 -0.026 0.000 2.393 122 R HA 0.513 4.852 4.340 -0.002 0.000 0.310 122 R C -0.574 175.693 176.300 -0.055 0.000 0.968 122 R CA -0.703 55.380 56.100 -0.029 0.000 0.867 122 R CB 0.537 30.826 30.300 -0.018 0.000 1.124 122 R HN 0.737 nan 8.270 nan 0.000 0.450 123 L N 3.400 124.575 121.223 -0.080 0.000 2.461 123 L HA 0.286 4.625 4.340 -0.002 0.000 0.272 123 L C -1.612 175.232 176.870 -0.043 0.000 1.197 123 L CA -1.539 53.210 54.840 -0.152 0.000 0.836 123 L CB 0.905 42.782 42.059 -0.303 0.000 1.105 123 L HN 0.556 nan 8.230 nan 0.000 0.477 124 P HA -0.009 nan 4.420 nan 0.000 0.270 124 P C -0.750 176.618 177.300 0.113 0.000 1.227 124 P CA -0.273 62.843 63.100 0.027 0.000 0.788 124 P CB 0.348 32.059 31.700 0.017 0.000 0.926 125 E N 0.071 120.283 120.200 0.020 0.000 2.360 125 E HA 0.366 4.715 4.350 -0.002 0.000 0.269 125 E C -0.109 176.453 176.600 -0.064 0.000 1.022 125 E CA -0.041 56.357 56.400 -0.004 0.000 0.887 125 E CB 0.644 30.321 29.700 -0.038 0.000 0.990 125 E HN 0.415 nan 8.360 nan 0.000 0.426 126 A N 2.232 124.974 122.820 -0.130 0.000 2.312 126 A HA 0.447 4.766 4.320 -0.002 0.000 0.328 126 A C 0.138 177.528 177.584 -0.322 0.000 1.158 126 A CA -0.797 51.010 52.037 -0.385 0.000 0.821 126 A CB 0.552 19.211 19.000 -0.568 0.000 1.170 126 A HN 0.795 nan 8.150 nan 0.000 0.490 127 C N 1.008 120.071 119.300 -0.395 0.000 2.401 127 C HA 0.810 5.269 4.460 -0.002 0.000 0.365 127 C C 0.915 175.681 174.990 -0.374 0.000 1.250 127 C CA -0.585 58.250 59.018 -0.306 0.000 2.131 127 C CB -0.244 27.336 27.740 -0.267 0.000 2.445 127 C HN 1.461 nan 8.230 nan 0.000 0.550 128 A N 2.570 125.258 122.820 -0.220 0.000 2.555 128 A HA 0.185 4.504 4.320 -0.002 0.000 0.233 128 A C 0.590 178.075 177.584 -0.165 0.000 1.060 128 A CA -0.018 51.936 52.037 -0.139 0.000 0.759 128 A CB -0.076 18.911 19.000 -0.021 0.000 0.995 128 A HN 1.058 nan 8.150 nan 0.000 0.506 129 W N 0.290 121.520 121.300 -0.116 0.000 2.363 129 W HA -0.154 4.507 4.660 0.001 0.000 0.296 129 W C 1.731 178.224 176.519 -0.042 0.000 1.212 129 W CA 1.532 58.799 57.345 -0.130 0.000 1.260 129 W CB -0.132 29.292 29.460 -0.059 0.000 1.131 129 W HN 0.895 nan 8.180 nan 0.000 0.530 130 D N -0.613 119.923 120.400 0.227 0.000 2.363 130 D HA -0.006 4.633 4.640 -0.002 0.000 0.226 130 D C 1.415 177.769 176.300 0.089 0.000 1.020 130 D CA 1.011 55.112 54.000 0.168 0.000 0.892 130 D CB -0.635 40.249 40.800 0.139 0.000 0.900 130 D HN 0.090 nan 8.370 nan 0.000 0.531 131 A N 0.034 122.870 122.820 0.026 0.000 2.430 131 A HA 0.315 4.634 4.320 -0.002 0.000 0.243 131 A C 0.742 178.294 177.584 -0.054 0.000 1.254 131 A CA -0.499 51.528 52.037 -0.016 0.000 0.914 131 A CB -0.250 18.723 19.000 -0.045 0.000 0.998 131 A HN 0.212 nan 8.150 nan 0.000 0.515 132 L N 1.185 122.365 121.223 -0.072 0.000 2.461 132 L HA 0.188 4.527 4.340 -0.002 0.000 0.272 132 L C -1.702 175.151 176.870 -0.028 0.000 1.197 132 L CA -1.373 53.393 54.840 -0.125 0.000 0.836 132 L CB 0.442 42.356 42.059 -0.242 0.000 1.105 132 L HN 0.129 nan 8.230 nan 0.000 0.477 133 P HA 0.071 nan 4.420 nan 0.000 0.230 133 P C -0.493 176.851 177.300 0.073 0.000 1.791 133 P CA -0.093 63.022 63.100 0.025 0.000 1.020 133 P CB -0.207 31.506 31.700 0.021 0.000 1.977 134 V N -0.163 119.815 119.914 0.108 0.000 2.644 134 V HA 0.555 4.674 4.120 -0.002 0.000 0.295 134 V C 0.071 176.254 176.094 0.149 0.000 1.053 134 V CA -0.940 61.461 62.300 0.170 0.000 0.987 134 V CB 2.065 34.050 31.823 0.270 0.000 1.006 134 V HN 0.203 nan 8.190 nan 0.000 0.472 135 R N 3.294 123.890 120.500 0.161 0.000 2.451 135 R HA 0.703 5.042 4.340 -0.002 0.000 0.307 135 R C -0.134 176.245 176.300 0.132 0.000 0.965 135 R CA -0.266 55.914 56.100 0.135 0.000 0.865 135 R CB 1.491 31.873 30.300 0.137 0.000 1.174 135 R HN 1.172 nan 8.270 nan 0.000 0.455 136 A N 3.687 126.570 122.820 0.104 0.000 2.462 136 A HA 0.356 4.675 4.320 -0.002 0.000 0.243 136 A C 0.120 177.751 177.584 0.078 0.000 1.076 136 A CA -0.286 51.800 52.037 0.081 0.000 0.773 136 A CB 0.416 19.447 19.000 0.052 0.000 1.010 136 A HN 0.583 nan 8.150 nan 0.000 0.493 137 V N -0.754 119.207 119.914 0.077 0.000 2.864 137 V HA 0.942 5.061 4.120 -0.002 0.000 0.314 137 V C 0.104 176.222 176.094 0.040 0.000 1.073 137 V CA -0.389 61.955 62.300 0.073 0.000 0.956 137 V CB 1.322 33.213 31.823 0.113 0.000 1.023 137 V HN 1.642 nan 8.190 nan 0.000 0.435 138 A N 1.610 124.443 122.820 0.021 0.000 2.337 138 A HA 0.686 5.005 4.320 -0.002 0.000 0.331 138 A C -0.345 177.215 177.584 -0.040 0.000 1.137 138 A CA -0.524 51.510 52.037 -0.005 0.000 0.807 138 A CB 1.158 20.160 19.000 0.002 0.000 1.250 138 A HN 1.070 nan 8.150 nan 0.000 0.468 139 D N 0.497 120.859 120.400 -0.064 0.000 2.531 139 D HA 0.342 4.981 4.640 -0.002 0.000 0.239 139 D C 1.438 177.677 176.300 -0.101 0.000 1.144 139 D CA 2.334 56.271 54.000 -0.105 0.000 0.869 139 D CB 0.267 41.000 40.800 -0.112 0.000 1.160 139 D HN 1.381 nan 8.370 nan 0.000 0.484 140 G N 3.132 111.842 108.800 -0.149 0.000 2.199 140 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.254 140 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.254 140 G C 0.406 175.183 174.900 -0.204 0.000 0.982 140 G CA 0.344 45.340 45.100 -0.172 0.000 0.632 140 G HN 0.676 nan 8.290 nan 0.000 0.529 141 E N -0.242 119.875 120.200 -0.138 0.000 2.384 141 E HA 0.307 4.656 4.350 -0.002 0.000 0.266 141 E C -0.316 176.192 176.600 -0.153 0.000 1.012 141 E CA -0.744 55.617 56.400 -0.066 0.000 0.901 141 E CB 0.240 29.939 29.700 -0.001 0.000 0.967 141 E HN 0.343 nan 8.360 nan 0.000 0.435 142 W N 5.004 126.327 121.300 0.038 0.000 2.338 142 W HA 0.277 4.938 4.660 0.001 0.000 0.307 142 W C -0.543 175.984 176.519 0.014 0.000 1.167 142 W CA -0.562 56.803 57.345 0.033 0.000 1.208 142 W CB 0.703 30.174 29.460 0.019 0.000 1.228 142 W HN 0.358 nan 8.180 nan 0.000 0.499 143 L N 4.917 126.261 121.223 0.201 0.000 2.259 143 L HA 0.254 4.593 4.340 -0.002 0.000 0.288 143 L C 0.317 177.225 176.870 0.063 0.000 1.051 143 L CA -0.681 54.196 54.840 0.062 0.000 0.824 143 L CB 0.560 42.606 42.059 -0.022 0.000 1.206 143 L HN 0.307 nan 8.230 nan 0.000 0.429 144 E N 5.446 125.660 120.200 0.024 0.000 1.856 144 E HA 0.119 4.468 4.350 -0.002 0.000 0.263 144 E C 0.838 177.399 176.600 -0.066 0.000 1.137 144 E CA -0.076 56.333 56.400 0.016 0.000 1.007 144 E CB 0.884 30.602 29.700 0.030 0.000 1.117 144 E HN 0.677 nan 8.360 nan 0.000 0.438 145 L N 0.118 121.287 121.223 -0.090 0.000 2.131 145 L HA 0.105 4.444 4.340 -0.002 0.000 0.206 145 L C 1.265 178.171 176.870 0.060 0.000 1.087 145 L CA 0.761 55.499 54.840 -0.169 0.000 0.767 145 L CB 0.016 41.978 42.059 -0.162 0.000 0.917 145 L HN 0.358 nan 8.230 nan 0.000 0.441 146 G N -2.114 106.739 108.800 0.089 0.000 2.608 146 G HA2 0.352 4.311 3.960 -0.002 0.000 0.291 146 G HA3 0.352 4.311 3.960 -0.002 0.000 0.291 146 G C -2.472 172.482 174.900 0.089 0.000 1.425 146 G CA -0.429 44.734 45.100 0.106 0.000 0.787 146 G HN -0.345 nan 8.290 nan 0.000 0.484 147 P HA -0.016 nan 4.420 nan 0.000 0.221 147 P C 0.989 178.290 177.300 0.001 0.000 1.145 147 P CA 0.947 64.061 63.100 0.024 0.000 0.795 147 P CB 0.248 31.955 31.700 0.012 0.000 0.775 148 R N -2.207 118.305 120.500 0.020 0.000 2.629 148 R HA 0.209 4.548 4.340 -0.002 0.000 0.408 148 R C -0.461 175.667 176.300 -0.286 0.000 1.057 148 R CA -0.201 55.832 56.100 -0.112 0.000 1.119 148 R CB 0.207 30.423 30.300 -0.141 0.000 1.403 148 R HN 0.281 nan 8.270 nan 0.000 0.576 149 H N 0.128 119.187 119.070 -0.018 0.000 3.092 149 H HA 0.335 4.890 4.556 -0.002 0.000 0.308 149 H C -0.992 174.347 175.328 0.019 0.000 1.047 149 H CA -0.528 55.520 56.048 0.001 0.000 1.466 149 H CB 1.152 30.912 29.762 -0.003 0.000 1.597 149 H HN -0.149 nan 8.280 nan 0.000 0.512 150 R N 3.449 124.025 120.500 0.127 0.000 2.435 150 R HA 0.462 4.801 4.340 -0.002 0.000 0.308 150 R C -1.738 174.776 176.300 0.356 0.000 0.975 150 R CA -0.814 55.407 56.100 0.202 0.000 0.867 150 R CB 0.526 30.874 30.300 0.080 0.000 1.171 150 R HN 0.321 nan 8.270 nan 0.000 0.470 151 L N 2.804 124.220 121.223 0.323 0.000 2.346 151 L HA 0.432 4.771 4.340 -0.002 0.000 0.276 151 L C -0.273 176.620 176.870 0.040 0.000 1.006 151 L CA -0.330 54.642 54.840 0.219 0.000 0.817 151 L CB 1.911 44.068 42.059 0.164 0.000 1.272 151 L HN 0.566 nan 8.230 nan 0.000 0.421 152 Q N 1.570 121.184 119.800 -0.309 0.000 2.257 152 Q HA 0.532 4.871 4.340 -0.002 0.000 0.255 152 Q C -1.097 174.756 176.000 -0.244 0.000 0.920 152 Q CA -0.686 54.685 55.803 -0.720 0.000 0.927 152 Q CB 1.581 29.527 28.738 -1.320 0.000 1.229 152 Q HN 0.483 nan 8.270 nan 0.000 0.433 153 V N 6.014 125.807 119.914 -0.201 0.000 2.555 153 V HA 0.213 4.332 4.120 -0.002 0.000 0.286 153 V C 0.109 176.056 176.094 -0.246 0.000 1.044 153 V CA 0.215 62.417 62.300 -0.164 0.000 1.026 153 V CB 0.505 32.284 31.823 -0.074 0.000 0.981 153 V HN 0.663 nan 8.190 nan 0.000 0.480 154 I N 3.601 124.003 120.570 -0.279 0.000 2.478 154 I HA 0.350 4.519 4.170 -0.002 0.000 0.287 154 I C 0.075 176.043 176.117 -0.248 0.000 1.042 154 I CA -0.510 60.644 61.300 -0.244 0.000 1.067 154 I CB 2.028 39.891 38.000 -0.228 0.000 1.233 154 I HN 0.599 nan 8.210 nan 0.000 0.431 155 E N 4.552 124.611 120.200 -0.236 0.000 2.414 155 E HA 0.377 4.726 4.350 -0.002 0.000 0.263 155 E C -0.170 176.276 176.600 -0.256 0.000 1.000 155 E CA 0.016 56.250 56.400 -0.277 0.000 0.914 155 E CB 0.798 30.267 29.700 -0.385 0.000 0.948 155 E HN 0.716 nan 8.360 nan 0.000 0.444 156 A N 5.272 127.997 122.820 -0.158 0.000 3.453 156 A HA 0.189 4.508 4.320 -0.002 0.000 0.262 156 A C -1.066 176.531 177.584 0.021 0.000 1.026 156 A CA -0.505 51.469 52.037 -0.105 0.000 0.938 156 A CB -0.041 18.906 19.000 -0.089 0.000 1.246 156 A HN 0.785 nan 8.150 nan 0.000 0.546 157 H N -0.711 118.320 119.070 -0.066 0.000 2.671 157 H HA 0.470 5.023 4.556 -0.004 0.000 0.372 157 H C 1.468 176.772 175.328 -0.040 0.000 1.227 157 H CA 0.802 56.828 56.048 -0.036 0.000 1.426 157 H CB 0.983 30.731 29.762 -0.023 0.000 1.480 157 H HN 0.835 nan 8.280 nan 0.000 0.611 158 G N 0.065 108.949 108.800 0.141 0.000 3.330 158 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.197 158 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.197 158 G C 0.920 175.925 174.900 0.174 0.000 1.284 158 G CA 0.422 45.615 45.100 0.156 0.000 0.921 158 G HN 0.704 nan 8.290 nan 0.000 0.466 159 H N 2.072 121.188 119.070 0.078 0.000 2.353 159 H HA 0.315 4.872 4.556 0.001 0.000 0.300 159 H C 1.501 176.880 175.328 0.084 0.000 1.090 159 H CA 2.881 58.933 56.048 0.008 0.000 1.327 159 H CB 0.027 29.649 29.762 -0.234 0.000 1.383 159 H HN 0.848 nan 8.280 nan 0.000 0.508 160 S N -0.968 114.722 115.700 -0.017 0.000 2.607 160 S HA 0.177 4.646 4.470 -0.002 0.000 0.273 160 S C -0.185 174.363 174.600 -0.087 0.000 1.148 160 S CA -0.337 57.836 58.200 -0.045 0.000 0.833 160 S CB 1.651 64.765 63.200 -0.142 0.000 1.130 160 S HN 0.385 nan 8.310 nan 0.000 0.470 161 D N -0.299 120.005 120.400 -0.160 0.000 2.349 161 D HA 0.033 4.672 4.640 -0.002 0.000 0.224 161 D C 0.621 176.495 176.300 -0.711 0.000 1.029 161 D CA 0.477 54.258 54.000 -0.365 0.000 0.879 161 D CB -0.190 40.478 40.800 -0.221 0.000 0.906 161 D HN 0.664 nan 8.370 nan 0.000 0.528 162 D N -1.462 118.704 120.400 -0.390 0.000 2.500 162 D HA -0.022 4.617 4.640 -0.002 0.000 0.217 162 D C 0.035 176.329 176.300 -0.010 0.000 1.159 162 D CA -0.468 53.385 54.000 -0.246 0.000 0.828 162 D CB -1.014 39.687 40.800 -0.165 0.000 1.039 162 D HN 0.284 nan 8.370 nan 0.000 0.512 163 H N 1.109 120.159 119.070 -0.033 0.000 2.886 163 H HA 0.337 4.893 4.556 0.000 0.000 0.329 163 H C 0.038 175.355 175.328 -0.018 0.000 1.044 163 H CA 0.049 56.070 56.048 -0.046 0.000 1.456 163 H CB 0.990 30.661 29.762 -0.153 0.000 1.464 163 H HN -0.010 nan 8.280 nan 0.000 0.573 164 V N 3.353 123.105 119.914 -0.270 0.000 3.074 164 V HA 0.743 4.862 4.120 -0.002 0.000 0.314 164 V C -0.489 175.304 176.094 -0.501 0.000 1.117 164 V CA -0.467 61.646 62.300 -0.311 0.000 1.014 164 V CB 1.536 33.124 31.823 -0.391 0.000 1.057 164 V HN 0.712 nan 8.190 nan 0.000 0.438 165 V N -0.675 118.939 119.914 -0.500 0.000 3.046 165 V HA 0.815 4.934 4.120 -0.002 0.000 0.316 165 V C -1.093 174.632 176.094 -0.615 0.000 1.104 165 V CA -0.844 61.204 62.300 -0.420 0.000 1.006 165 V CB 1.928 33.666 31.823 -0.143 0.000 1.058 165 V HN 0.853 nan 8.190 nan 0.000 0.440 166 F N 2.090 122.106 119.950 0.110 0.000 2.507 166 F HA 0.623 5.151 4.527 0.001 0.000 0.328 166 F C -0.878 175.068 175.800 0.244 0.000 1.136 166 F CA -0.529 57.546 58.000 0.125 0.000 0.930 166 F CB 1.853 40.914 39.000 0.102 0.000 1.166 166 F HN 0.692 nan 8.300 nan 0.000 0.436 167 Y N 3.439 123.820 120.300 0.135 0.000 2.328 167 Y HA 0.370 4.920 4.550 -0.000 0.000 0.336 167 Y C -0.808 175.170 175.900 0.129 0.000 0.960 167 Y CA -1.590 56.556 58.100 0.076 0.000 1.134 167 Y CB 1.029 39.467 38.460 -0.038 0.000 1.166 167 Y HN 0.522 nan 8.280 nan 0.000 0.464 168 D N 5.607 125.885 120.400 -0.204 0.000 2.456 168 D HA 0.083 4.722 4.640 -0.002 0.000 0.219 168 D C 0.493 176.437 176.300 -0.593 0.000 1.126 168 D CA 0.170 54.042 54.000 -0.214 0.000 0.890 168 D CB 1.438 42.229 40.800 -0.015 0.000 1.025 168 D HN 0.560 nan 8.370 nan 0.000 0.511 169 V N 5.425 124.996 119.914 -0.571 0.000 2.548 169 V HA -0.100 4.019 4.120 -0.002 0.000 0.249 169 V C 2.401 178.360 176.094 -0.224 0.000 1.055 169 V CA 1.541 63.524 62.300 -0.530 0.000 1.065 169 V CB -0.342 31.419 31.823 -0.104 0.000 0.681 169 V HN 0.576 nan 8.190 nan 0.000 0.462 170 R N 0.201 120.605 120.500 -0.160 0.000 2.103 170 R HA -0.178 4.161 4.340 -0.002 0.000 0.242 170 R C 2.119 178.345 176.300 -0.123 0.000 1.142 170 R CA 2.051 58.074 56.100 -0.129 0.000 0.960 170 R CB -0.173 30.041 30.300 -0.142 0.000 0.858 170 R HN 0.465 nan 8.270 nan 0.000 0.439 171 R N -0.307 120.107 120.500 -0.142 0.000 2.362 171 R HA 0.181 4.520 4.340 -0.002 0.000 0.227 171 R C -0.121 176.120 176.300 -0.098 0.000 0.905 171 R CA -0.352 55.681 56.100 -0.112 0.000 1.067 171 R CB 0.520 30.757 30.300 -0.104 0.000 1.078 171 R HN 0.075 nan 8.270 nan 0.000 0.516 172 R N 1.306 121.735 120.500 -0.118 0.000 3.322 172 R HA -0.195 4.144 4.340 -0.002 0.000 0.253 172 R C -0.485 175.825 176.300 0.017 0.000 0.987 172 R CA 0.654 56.744 56.100 -0.015 0.000 0.666 172 R CB -2.011 28.310 30.300 0.035 0.000 1.072 172 R HN 0.376 nan 8.270 nan 0.000 0.447 173 R N 0.850 121.306 120.500 -0.074 0.000 2.393 173 R HA 0.446 4.785 4.340 -0.002 0.000 0.315 173 R C -0.935 175.358 176.300 -0.012 0.000 0.952 173 R CA -0.815 55.222 56.100 -0.104 0.000 0.842 173 R CB 0.885 31.073 30.300 -0.187 0.000 1.163 173 R HN 0.050 nan 8.270 nan 0.000 0.450 174 L N 5.635 126.837 121.223 -0.036 0.000 2.319 174 L HA 0.454 4.793 4.340 -0.002 0.000 0.281 174 L C -1.524 175.260 176.870 -0.144 0.000 1.005 174 L CA -0.273 54.603 54.840 0.060 0.000 0.828 174 L CB 1.149 43.243 42.059 0.058 0.000 1.227 174 L HN 0.548 nan 8.230 nan 0.000 0.415 175 F N 4.864 124.862 119.950 0.081 0.000 2.405 175 F HA 0.196 4.721 4.527 -0.003 0.000 0.358 175 F C 1.353 177.201 175.800 0.080 0.000 1.151 175 F CA -0.395 57.647 58.000 0.071 0.000 1.161 175 F CB 0.368 39.469 39.000 0.170 0.000 1.245 175 F HN 0.696 nan 8.300 nan 0.000 0.545 176 C N 0.907 120.295 119.300 0.147 0.000 2.791 176 C HA 0.626 5.085 4.460 -0.002 0.000 0.270 176 C C 1.573 176.645 174.990 0.136 0.000 1.257 176 C CA -0.231 58.827 59.018 0.066 0.000 1.699 176 C CB -1.339 26.362 27.740 -0.066 0.000 1.904 176 C HN 1.084 nan 8.230 nan 0.000 0.603 177 G N 1.942 110.869 108.800 0.213 0.000 2.634 177 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.309 177 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.309 177 G C 0.059 175.040 174.900 0.135 0.000 1.265 177 G CA 1.071 46.313 45.100 0.236 0.000 0.998 177 G HN 0.450 nan 8.290 nan 0.000 0.551 178 D N 1.257 121.636 120.400 -0.034 0.000 2.424 178 D HA 0.497 5.136 4.640 -0.002 0.000 0.220 178 D C 2.006 177.928 176.300 -0.630 0.000 1.150 178 D CA 0.891 54.670 54.000 -0.369 0.000 0.831 178 D CB 0.046 40.376 40.800 -0.783 0.000 0.981 178 D HN 0.700 nan 8.370 nan 0.000 0.500 179 A N -0.027 122.401 122.820 -0.653 0.000 2.066 179 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 179 A C 1.686 178.862 177.584 -0.679 0.000 1.157 179 A CA 0.796 52.396 52.037 -0.729 0.000 0.670 179 A CB -0.035 18.582 19.000 -0.637 0.000 0.804 179 A HN 0.164 nan 8.150 nan 0.000 0.453 180 L N -1.717 119.178 121.223 -0.547 0.000 2.585 180 L HA 0.381 4.720 4.340 -0.002 0.000 0.226 180 L C 1.307 177.983 176.870 -0.323 0.000 1.113 180 L CA 1.121 55.532 54.840 -0.715 0.000 0.876 180 L CB -0.431 40.808 42.059 -1.367 0.000 1.072 180 L HN 0.606 nan 8.230 nan 0.000 0.468 181 G N -0.239 108.558 108.800 -0.004 0.000 2.500 181 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.209 181 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.209 181 G C -0.542 174.634 174.900 0.459 0.000 1.283 181 G CA -0.460 44.787 45.100 0.245 0.000 0.960 181 G HN 0.092 nan 8.290 nan 0.000 0.528 182 E N -0.469 119.953 120.200 0.371 0.000 2.134 182 E HA 0.542 4.891 4.350 -0.002 0.000 0.278 182 E C -0.805 175.887 176.600 0.153 0.000 0.959 182 E CA -0.819 55.769 56.400 0.313 0.000 0.783 182 E CB 0.674 30.466 29.700 0.155 0.000 1.095 182 E HN 0.487 nan 8.360 nan 0.000 0.399 183 F N 4.345 124.214 119.950 -0.135 0.000 2.467 183 F HA 0.082 4.607 4.527 -0.003 0.000 0.362 183 F C 0.314 175.919 175.800 -0.326 0.000 1.090 183 F CA -0.305 57.337 58.000 -0.597 0.000 1.202 183 F CB 0.711 39.231 39.000 -0.799 0.000 1.113 183 F HN 0.385 nan 8.300 nan 0.000 0.541 184 D N 5.815 125.625 120.400 -0.983 0.000 2.352 184 D HA 0.025 4.664 4.640 -0.002 0.000 0.245 184 D C 0.752 176.654 176.300 -0.662 0.000 1.224 184 D CA 0.201 53.817 54.000 -0.640 0.000 0.879 184 D CB 0.707 41.190 40.800 -0.528 0.000 1.057 184 D HN 0.736 nan 8.370 nan 0.000 0.491 185 E N 2.215 122.259 120.200 -0.260 0.000 2.204 185 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 185 E C 1.645 178.203 176.600 -0.071 0.000 0.989 185 E CA 0.801 57.157 56.400 -0.073 0.000 0.824 185 E CB 0.214 29.943 29.700 0.048 0.000 0.756 185 E HN 0.545 nan 8.360 nan 0.000 0.477 186 A N 1.019 123.785 122.820 -0.091 0.000 1.970 186 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 186 A C 1.766 179.310 177.584 -0.066 0.000 1.170 186 A CA 0.920 52.930 52.037 -0.046 0.000 0.645 186 A CB 0.194 19.180 19.000 -0.022 0.000 0.816 186 A HN 0.005 nan 8.150 nan 0.000 0.447 187 E N -2.052 118.061 120.200 -0.146 0.000 2.514 187 E HA 0.226 4.575 4.350 -0.002 0.000 0.215 187 E C 0.946 177.423 176.600 -0.204 0.000 0.946 187 E CA 0.659 56.980 56.400 -0.130 0.000 1.038 187 E CB 0.456 30.095 29.700 -0.102 0.000 1.069 187 E HN 0.751 nan 8.360 nan 0.000 0.503 188 G N 1.903 110.464 108.800 -0.397 0.000 2.137 188 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.237 188 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.237 188 G C 0.368 174.966 174.900 -0.504 0.000 1.002 188 G CA 0.522 45.371 45.100 -0.418 0.000 0.702 188 G HN 0.284 nan 8.290 nan 0.000 0.515 189 V N -4.469 115.018 119.914 -0.713 0.000 3.074 189 V HA 0.916 5.035 4.120 -0.002 0.000 0.314 189 V C 0.129 175.837 176.094 -0.644 0.000 1.117 189 V CA -2.384 59.647 62.300 -0.448 0.000 1.014 189 V CB 1.329 33.063 31.823 -0.148 0.000 1.057 189 V HN 0.350 nan 8.190 nan 0.000 0.438 190 W N 1.178 122.397 121.300 -0.135 0.000 2.272 190 W HA 0.690 5.350 4.660 -0.001 0.000 0.318 190 W C 0.589 176.983 176.519 -0.208 0.000 1.255 190 W CA -0.261 57.024 57.345 -0.100 0.000 1.200 190 W CB 0.797 30.273 29.460 0.027 0.000 1.170 190 W HN 0.470 nan 8.180 nan 0.000 0.549 191 R N 3.814 124.240 120.500 -0.122 0.000 2.265 191 R HA 0.324 4.663 4.340 -0.002 0.000 0.328 191 R C -2.360 173.834 176.300 -0.177 0.000 0.969 191 R CA -1.901 53.882 56.100 -0.527 0.000 0.832 191 R CB 0.562 30.144 30.300 -1.197 0.000 1.139 191 R HN 0.050 nan 8.270 nan 0.000 0.457 192 P HA -0.021 nan 4.420 nan 0.000 0.266 192 P C -0.596 176.644 177.300 -0.101 0.000 1.195 192 P CA 0.144 63.242 63.100 -0.004 0.000 0.768 192 P CB 0.607 32.282 31.700 -0.041 0.000 0.838 193 L N 2.759 123.868 121.223 -0.190 0.000 2.556 193 L HA 0.250 4.589 4.340 -0.002 0.000 0.243 193 L C -0.617 175.761 176.870 -0.819 0.000 1.331 193 L CA -0.584 53.929 54.840 -0.545 0.000 0.927 193 L CB 0.910 42.857 42.059 -0.188 0.000 1.219 193 L HN 0.052 nan 8.230 nan 0.000 0.490 194 V N 1.458 120.866 119.914 -0.845 0.000 2.284 194 V HA 0.204 4.323 4.120 -0.002 0.000 0.260 194 V C 0.544 176.486 176.094 -0.253 0.000 1.084 194 V CA 0.244 62.146 62.300 -0.664 0.000 0.894 194 V CB 0.019 31.437 31.823 -0.676 0.000 1.119 194 V HN 0.537 nan 8.190 nan 0.000 0.484 195 F N 1.091 120.972 119.950 -0.115 0.000 2.678 195 F HA 0.221 4.742 4.527 -0.011 0.000 0.305 195 F C 1.470 177.226 175.800 -0.075 0.000 1.090 195 F CA -0.118 57.820 58.000 -0.103 0.000 1.272 195 F CB 0.730 39.646 39.000 -0.139 0.000 1.060 195 F HN 0.488 nan 8.300 nan 0.000 0.576 196 D N -0.825 119.620 120.400 0.075 0.000 2.871 196 D HA 0.008 4.647 4.640 -0.002 0.000 0.291 196 D C -0.477 175.837 176.300 0.024 0.000 1.150 196 D CA 0.414 54.443 54.000 0.047 0.000 0.999 196 D CB 0.806 41.623 40.800 0.029 0.000 1.452 196 D HN -0.069 nan 8.370 nan 0.000 0.465 197 D N 0.204 120.615 120.400 0.019 0.000 2.738 197 D HA 0.050 4.689 4.640 -0.002 0.000 0.218 197 D C 0.281 176.593 176.300 0.019 0.000 1.345 197 D CA -0.292 53.719 54.000 0.019 0.000 0.943 197 D CB 1.033 41.852 40.800 0.033 0.000 1.514 197 D HN 0.160 nan 8.370 nan 0.000 0.585 198 M N 2.948 122.538 119.600 -0.016 0.000 2.132 198 M HA -0.069 4.410 4.480 -0.002 0.000 0.263 198 M C 1.598 177.907 176.300 0.015 0.000 1.065 198 M CA 1.488 56.765 55.300 -0.038 0.000 1.122 198 M CB 0.177 32.739 32.600 -0.063 0.000 1.365 198 M HN 0.552 nan 8.290 nan 0.000 0.411 199 E N 0.084 120.293 120.200 0.015 0.000 2.077 199 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 199 E C 1.771 178.395 176.600 0.040 0.000 0.989 199 E CA 1.332 57.745 56.400 0.022 0.000 0.800 199 E CB -0.093 29.618 29.700 0.018 0.000 0.746 199 E HN 0.619 nan 8.360 nan 0.000 0.452 200 A N 0.315 123.168 122.820 0.054 0.000 1.898 200 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 200 A C 2.051 179.674 177.584 0.066 0.000 1.181 200 A CA 1.419 53.492 52.037 0.060 0.000 0.620 200 A CB -1.000 18.054 19.000 0.091 0.000 0.819 200 A HN 0.588 nan 8.150 nan 0.000 0.442 201 Y N 0.488 120.753 120.300 -0.059 0.000 2.128 201 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 201 Y C 2.014 177.846 175.900 -0.114 0.000 1.154 201 Y CA 2.059 60.099 58.100 -0.100 0.000 1.149 201 Y CB -0.194 38.196 38.460 -0.117 0.000 0.976 201 Y HN 0.232 nan 8.280 nan 0.000 0.505 202 L N -0.107 121.169 121.223 0.088 0.000 2.056 202 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 202 L C 2.620 179.544 176.870 0.090 0.000 1.078 202 L CA 1.527 56.350 54.840 -0.029 0.000 0.749 202 L CB -0.677 41.286 42.059 -0.159 0.000 0.901 202 L HN 0.245 nan 8.230 nan 0.000 0.433 203 E N 0.388 120.618 120.200 0.050 0.000 2.118 203 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 203 E C 2.169 178.748 176.600 -0.035 0.000 0.992 203 E CA 1.670 58.086 56.400 0.026 0.000 0.804 203 E CB 0.096 29.799 29.700 0.005 0.000 0.741 203 E HN 0.385 nan 8.360 nan 0.000 0.458 204 S N 0.806 116.455 115.700 -0.085 0.000 2.356 204 S HA -0.112 4.358 4.470 -0.002 0.000 0.223 204 S C 2.151 176.645 174.600 -0.178 0.000 1.032 204 S CA 1.097 59.202 58.200 -0.157 0.000 1.005 204 S CB -0.260 62.814 63.200 -0.209 0.000 0.867 204 S HN 0.268 nan 8.310 nan 0.000 0.449 205 L N 1.281 122.400 121.223 -0.174 0.000 2.046 205 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 205 L C 2.562 179.387 176.870 -0.076 0.000 1.077 205 L CA 1.247 56.004 54.840 -0.139 0.000 0.747 205 L CB -0.663 41.343 42.059 -0.088 0.000 0.896 205 L HN 0.347 nan 8.230 nan 0.000 0.432 206 E N 0.008 120.205 120.200 -0.005 0.000 2.070 206 E HA -0.260 4.089 4.350 -0.002 0.000 0.197 206 E C 2.383 178.913 176.600 -0.116 0.000 1.004 206 E CA 1.323 57.668 56.400 -0.090 0.000 0.805 206 E CB -0.088 29.586 29.700 -0.043 0.000 0.744 206 E HN 0.410 nan 8.360 nan 0.000 0.451 207 R N 0.259 120.692 120.500 -0.113 0.000 2.075 207 R HA -0.054 4.286 4.340 -0.002 0.000 0.232 207 R C 2.504 178.704 176.300 -0.165 0.000 1.126 207 R CA 0.798 56.820 56.100 -0.131 0.000 0.963 207 R CB -0.231 29.989 30.300 -0.133 0.000 0.858 207 R HN 0.192 nan 8.270 nan 0.000 0.435 208 L N 0.696 121.807 121.223 -0.188 0.000 2.201 208 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 208 L C 2.313 179.055 176.870 -0.212 0.000 1.105 208 L CA 1.219 55.922 54.840 -0.228 0.000 0.775 208 L CB -0.344 41.569 42.059 -0.243 0.000 0.913 208 L HN 0.245 nan 8.230 nan 0.000 0.440 209 Q N -0.209 119.485 119.800 -0.177 0.000 2.291 209 Q HA -0.160 4.179 4.340 -0.002 0.000 0.206 209 Q C 2.084 178.000 176.000 -0.139 0.000 0.976 209 Q CA 1.014 56.725 55.803 -0.154 0.000 0.875 209 Q CB -0.007 28.638 28.738 -0.154 0.000 0.927 209 Q HN 0.476 nan 8.270 nan 0.000 0.450 210 R N 0.068 120.483 120.500 -0.142 0.000 2.276 210 R HA 0.077 4.416 4.340 -0.002 0.000 0.203 210 R C 0.442 176.665 176.300 -0.128 0.000 1.017 210 R CA 0.055 56.084 56.100 -0.118 0.000 1.010 210 R CB -0.107 30.130 30.300 -0.105 0.000 0.900 210 R HN 0.201 nan 8.270 nan 0.000 0.469 211 L N 2.228 123.334 121.223 -0.195 0.000 2.483 211 L HA 0.071 4.410 4.340 -0.002 0.000 0.275 211 L C -1.845 174.957 176.870 -0.113 0.000 1.220 211 L CA -1.725 52.967 54.840 -0.247 0.000 0.833 211 L CB -0.224 41.513 42.059 -0.538 0.000 1.102 211 L HN -0.188 nan 8.230 nan 0.000 0.490 212 P HA -0.024 nan 4.420 nan 0.000 0.265 212 P C -0.561 176.776 177.300 0.061 0.000 1.187 212 P CA -0.074 63.064 63.100 0.062 0.000 0.766 212 P CB 0.140 31.934 31.700 0.157 0.000 0.820 213 T N 3.474 118.049 114.554 0.034 0.000 2.867 213 T HA -0.029 4.320 4.350 -0.002 0.000 0.290 213 T C 0.596 175.327 174.700 0.052 0.000 1.025 213 T CA 0.280 62.394 62.100 0.023 0.000 1.146 213 T CB -0.312 68.566 68.868 0.016 0.000 1.024 213 T HN 0.172 nan 8.240 nan 0.000 0.519 214 L N 3.808 125.051 121.223 0.034 0.000 2.395 214 L HA 0.292 4.631 4.340 -0.002 0.000 0.269 214 L C 1.354 178.236 176.870 0.021 0.000 1.133 214 L CA -0.482 54.388 54.840 0.050 0.000 0.812 214 L CB 0.639 42.710 42.059 0.021 0.000 1.125 214 L HN 0.654 nan 8.230 nan 0.000 0.452 215 L N 1.124 122.354 121.223 0.011 0.000 2.425 215 L HA 0.190 4.529 4.340 -0.002 0.000 0.215 215 L C 0.323 177.170 176.870 -0.039 0.000 1.065 215 L CA 0.435 55.267 54.840 -0.014 0.000 0.842 215 L CB 0.267 42.314 42.059 -0.019 0.000 1.033 215 L HN 0.641 nan 8.230 nan 0.000 0.474 216 Q N 0.793 120.557 119.800 -0.061 0.000 2.305 216 Q HA 0.539 4.878 4.340 -0.002 0.000 0.271 216 Q C -1.672 174.243 176.000 -0.140 0.000 1.046 216 Q CA -0.505 55.228 55.803 -0.115 0.000 0.798 216 Q CB 3.376 32.018 28.738 -0.159 0.000 1.286 216 Q HN -0.080 nan 8.270 nan 0.000 0.435 217 L N 3.834 124.971 121.223 -0.143 0.000 2.406 217 L HA 0.581 4.920 4.340 -0.002 0.000 0.272 217 L C -1.699 175.077 176.870 -0.155 0.000 0.980 217 L CA -0.263 54.504 54.840 -0.121 0.000 0.831 217 L CB 1.516 43.559 42.059 -0.027 0.000 1.253 217 L HN 0.655 nan 8.230 nan 0.000 0.406 218 I N 8.123 128.557 120.570 -0.228 0.000 2.537 218 I HA 0.375 4.544 4.170 -0.002 0.000 0.276 218 I C -2.174 173.920 176.117 -0.038 0.000 1.063 218 I CA -1.468 59.668 61.300 -0.274 0.000 1.144 218 I CB 1.340 38.893 38.000 -0.745 0.000 1.252 218 I HN 0.468 nan 8.210 nan 0.000 0.480 219 P HA 0.126 nan 4.420 nan 0.000 0.289 219 P C 0.995 178.446 177.300 0.252 0.000 1.299 219 P CA -0.154 63.078 63.100 0.221 0.000 0.766 219 P CB 0.989 32.917 31.700 0.380 0.000 1.226 220 G N -1.608 107.329 108.800 0.227 0.000 2.534 220 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.217 220 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.217 220 G C 0.439 175.108 174.900 -0.384 0.000 1.128 220 G CA 0.664 45.818 45.100 0.090 0.000 0.784 220 G HN 0.568 nan 8.290 nan 0.000 0.542 221 H N -2.117 117.133 119.070 0.300 0.000 2.954 221 H HA 0.441 4.995 4.556 -0.003 0.000 0.361 221 H C 0.746 176.195 175.328 0.201 0.000 1.122 221 H CA -0.166 55.985 56.048 0.172 0.000 1.217 221 H CB 1.658 31.539 29.762 0.198 0.000 1.776 221 H HN 0.215 nan 8.280 nan 0.000 0.533 222 G N 1.154 110.103 108.800 0.248 0.000 2.195 222 G HA2 0.015 3.974 3.960 -0.002 0.000 0.224 222 G HA3 0.015 3.974 3.960 -0.002 0.000 0.224 222 G C 0.625 175.614 174.900 0.149 0.000 0.990 222 G CA 0.406 45.626 45.100 0.200 0.000 0.639 222 G HN 1.542 nan 8.290 nan 0.000 0.514 223 G N -0.974 107.942 108.800 0.193 0.000 2.416 223 G HA2 0.246 4.205 3.960 -0.002 0.000 0.203 223 G HA3 0.246 4.205 3.960 -0.002 0.000 0.203 223 G C -0.443 174.526 174.900 0.115 0.000 1.227 223 G CA -0.036 45.181 45.100 0.195 0.000 1.041 223 G HN 1.565 nan 8.290 nan 0.000 0.546 224 L N 0.403 121.648 121.223 0.038 0.000 2.322 224 L HA 0.837 5.176 4.340 -0.002 0.000 0.281 224 L C -0.243 176.559 176.870 -0.114 0.000 1.014 224 L CA -1.038 53.760 54.840 -0.069 0.000 0.815 224 L CB 1.003 43.023 42.059 -0.066 0.000 1.247 224 L HN 0.592 nan 8.230 nan 0.000 0.421 225 L N 5.550 126.676 121.223 -0.162 0.000 2.334 225 L HA 0.679 5.018 4.340 -0.002 0.000 0.276 225 L C -0.154 176.643 176.870 -0.123 0.000 1.014 225 L CA -0.694 54.024 54.840 -0.203 0.000 0.815 225 L CB 1.720 43.600 42.059 -0.299 0.000 1.268 225 L HN 0.724 nan 8.230 nan 0.000 0.428 226 R N 1.012 121.458 120.500 -0.091 0.000 2.947 226 R HA 0.865 5.204 4.340 -0.002 0.000 0.253 226 R C 0.234 176.521 176.300 -0.022 0.000 1.208 226 R CA -0.226 55.845 56.100 -0.048 0.000 1.012 226 R CB 0.760 31.039 30.300 -0.034 0.000 1.267 226 R HN 0.648 nan 8.270 nan 0.000 0.473 227 G N 0.991 109.789 108.800 -0.004 0.000 2.582 227 G HA2 -0.465 3.494 3.960 -0.002 0.000 0.288 227 G HA3 -0.465 3.494 3.960 -0.002 0.000 0.288 227 G C 0.723 175.632 174.900 0.015 0.000 1.247 227 G CA 1.011 46.119 45.100 0.013 0.000 0.972 227 G HN 1.000 nan 8.290 nan 0.000 0.557 228 R N 0.271 120.788 120.500 0.029 0.000 2.159 228 R HA 0.083 4.422 4.340 -0.002 0.000 0.237 228 R C 2.616 178.943 176.300 0.044 0.000 1.131 228 R CA 2.105 58.227 56.100 0.036 0.000 0.982 228 R CB -0.470 29.858 30.300 0.046 0.000 0.868 228 R HN 0.514 nan 8.270 nan 0.000 0.453 229 L N 0.663 121.900 121.223 0.024 0.000 2.093 229 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 229 L C 2.891 179.799 176.870 0.064 0.000 1.085 229 L CA 1.185 56.046 54.840 0.036 0.000 0.755 229 L CB -0.574 41.426 42.059 -0.098 0.000 0.904 229 L HN 0.401 nan 8.230 nan 0.000 0.435 230 A N 0.140 122.969 122.820 0.015 0.000 1.855 230 A HA -0.118 4.201 4.320 -0.002 0.000 0.215 230 A C 2.534 180.129 177.584 0.018 0.000 1.191 230 A CA 1.592 53.635 52.037 0.011 0.000 0.613 230 A CB -0.745 18.243 19.000 -0.021 0.000 0.829 230 A HN 0.363 nan 8.150 nan 0.000 0.442 231 A N -0.286 122.544 122.820 0.017 0.000 1.933 231 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 231 A C 1.459 179.050 177.584 0.012 0.000 1.175 231 A CA 1.863 53.906 52.037 0.010 0.000 0.628 231 A CB -0.404 18.603 19.000 0.013 0.000 0.814 231 A HN 0.440 nan 8.150 nan 0.000 0.444 232 D N -0.948 119.476 120.400 0.040 0.000 2.349 232 D HA 0.145 4.784 4.640 -0.002 0.000 0.214 232 D C 1.759 178.103 176.300 0.075 0.000 1.063 232 D CA 0.762 54.793 54.000 0.051 0.000 0.847 232 D CB -0.168 40.677 40.800 0.076 0.000 0.933 232 D HN 0.399 nan 8.370 nan 0.000 0.513 233 G N 1.239 110.087 108.800 0.080 0.000 2.421 233 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 233 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 233 G C 1.684 176.486 174.900 -0.163 0.000 1.171 233 G CA 0.952 46.116 45.100 0.106 0.000 0.775 233 G HN 0.344 nan 8.290 nan 0.000 0.543 234 A N 0.625 123.335 122.820 -0.184 0.000 1.902 234 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 234 A C 2.148 179.651 177.584 -0.136 0.000 1.181 234 A CA 2.059 53.955 52.037 -0.234 0.000 0.623 234 A CB -0.479 18.396 19.000 -0.209 0.000 0.818 234 A HN 0.492 nan 8.150 nan 0.000 0.443 235 E N -0.103 120.049 120.200 -0.080 0.000 2.051 235 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 235 E C 2.160 178.787 176.600 0.044 0.000 0.991 235 E CA 1.437 57.815 56.400 -0.037 0.000 0.799 235 E CB -0.098 29.577 29.700 -0.042 0.000 0.748 235 E HN 0.554 nan 8.360 nan 0.000 0.449 236 S N 0.382 116.124 115.700 0.070 0.000 2.368 236 S HA -0.156 4.313 4.470 -0.002 0.000 0.225 236 S C 2.044 176.739 174.600 0.159 0.000 1.030 236 S CA 0.945 59.244 58.200 0.166 0.000 0.999 236 S CB -0.292 63.087 63.200 0.298 0.000 0.844 236 S HN 0.489 nan 8.310 nan 0.000 0.459 237 A N 0.425 123.220 122.820 -0.041 0.000 1.940 237 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 237 A C 1.931 179.541 177.584 0.044 0.000 1.176 237 A CA 1.670 53.625 52.037 -0.136 0.000 0.631 237 A CB -0.951 17.692 19.000 -0.595 0.000 0.814 237 A HN 0.622 nan 8.150 nan 0.000 0.446 238 Y N 0.801 121.061 120.300 -0.067 0.000 2.133 238 Y HA -0.194 4.359 4.550 0.005 0.000 0.287 238 Y C 2.782 178.708 175.900 0.042 0.000 1.134 238 Y CA 2.356 60.451 58.100 -0.009 0.000 1.133 238 Y CB -0.476 37.955 38.460 -0.049 0.000 0.987 238 Y HN 0.319 nan 8.280 nan 0.000 0.502 239 T N 0.607 115.339 114.554 0.297 0.000 2.699 239 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 239 T C 1.563 176.349 174.700 0.143 0.000 1.036 239 T CA 1.739 63.964 62.100 0.208 0.000 1.147 239 T CB -0.231 68.734 68.868 0.161 0.000 0.862 239 T HN 0.373 nan 8.240 nan 0.000 0.446 240 E N 0.310 120.601 120.200 0.153 0.000 2.150 240 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 240 E C 2.505 179.181 176.600 0.125 0.000 0.985 240 E CA 0.464 56.956 56.400 0.153 0.000 0.814 240 E CB -0.819 28.997 29.700 0.193 0.000 0.752 240 E HN 0.498 nan 8.360 nan 0.000 0.466 241 C N 0.732 120.085 119.300 0.087 0.000 2.432 241 C HA -0.059 4.400 4.460 -0.002 0.000 0.277 241 C C 2.719 177.704 174.990 -0.008 0.000 1.249 241 C CA 0.395 59.426 59.018 0.021 0.000 1.725 241 C CB -1.138 26.598 27.740 -0.007 0.000 2.028 241 C HN 0.356 nan 8.230 nan 0.000 0.477 242 L N 0.236 121.447 121.223 -0.019 0.000 2.083 242 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 242 L C 2.954 179.850 176.870 0.044 0.000 1.083 242 L CA 1.627 56.470 54.840 0.006 0.000 0.752 242 L CB -0.749 41.336 42.059 0.043 0.000 0.899 242 L HN 0.374 nan 8.230 nan 0.000 0.433 243 R N -0.388 120.152 120.500 0.068 0.000 2.096 243 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 243 R C 2.188 178.535 176.300 0.079 0.000 1.127 243 R CA 1.092 57.235 56.100 0.073 0.000 0.968 243 R CB -0.373 29.981 30.300 0.089 0.000 0.861 243 R HN 0.182 nan 8.270 nan 0.000 0.440 244 L N 0.457 121.739 121.223 0.099 0.000 2.056 244 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 244 L C 2.015 178.924 176.870 0.064 0.000 1.078 244 L CA 1.593 56.495 54.840 0.104 0.000 0.749 244 L CB -0.531 41.624 42.059 0.159 0.000 0.901 244 L HN 0.172 nan 8.230 nan 0.000 0.433 245 C N -0.182 119.143 119.300 0.043 0.000 2.413 245 C HA -0.163 4.296 4.460 -0.002 0.000 0.276 245 C C 2.817 177.838 174.990 0.053 0.000 1.248 245 C CA 1.030 60.067 59.018 0.031 0.000 1.742 245 C CB -1.101 26.645 27.740 0.011 0.000 2.017 245 C HN 0.507 nan 8.230 nan 0.000 0.481 246 R N 0.099 120.636 120.500 0.060 0.000 2.092 246 R HA -0.096 4.243 4.340 -0.002 0.000 0.231 246 R C 2.441 178.812 176.300 0.117 0.000 1.119 246 R CA 1.128 57.276 56.100 0.080 0.000 0.970 246 R CB -0.351 29.984 30.300 0.059 0.000 0.864 246 R HN 0.529 nan 8.270 nan 0.000 0.440 247 R N 0.810 121.365 120.500 0.092 0.000 2.081 247 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 247 R C 2.222 178.611 176.300 0.149 0.000 1.131 247 R CA 1.171 57.340 56.100 0.114 0.000 0.960 247 R CB -0.287 30.048 30.300 0.057 0.000 0.856 247 R HN 0.102 nan 8.270 nan 0.000 0.436 248 L N 0.733 122.012 121.223 0.093 0.000 2.046 248 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 248 L C 1.986 178.902 176.870 0.077 0.000 1.077 248 L CA 1.587 56.468 54.840 0.068 0.000 0.747 248 L CB -0.634 41.449 42.059 0.041 0.000 0.896 248 L HN 0.293 nan 8.230 nan 0.000 0.432 249 L N -1.178 120.102 121.223 0.095 0.000 2.093 249 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 249 L C 2.267 179.198 176.870 0.102 0.000 1.085 249 L CA 1.768 56.656 54.840 0.081 0.000 0.755 249 L CB -1.033 41.080 42.059 0.090 0.000 0.904 249 L HN 0.583 nan 8.230 nan 0.000 0.435 250 W N 0.849 122.147 121.300 -0.004 0.000 2.333 250 W HA -0.266 4.391 4.660 -0.005 0.000 0.316 250 W C 2.427 178.941 176.519 -0.009 0.000 1.215 250 W CA 1.968 59.310 57.345 -0.005 0.000 1.278 250 W CB -0.144 29.313 29.460 -0.004 0.000 1.154 250 W HN 0.156 nan 8.180 nan 0.000 0.486 251 R N -0.222 120.313 120.500 0.058 0.000 2.075 251 R HA -0.172 4.167 4.340 -0.002 0.000 0.232 251 R C 2.419 178.659 176.300 -0.100 0.000 1.126 251 R CA 1.553 57.628 56.100 -0.041 0.000 0.963 251 R CB -0.645 29.686 30.300 0.052 0.000 0.858 251 R HN 0.216 nan 8.270 nan 0.000 0.435 252 Q N 0.132 119.896 119.800 -0.060 0.000 2.124 252 Q HA -0.057 4.282 4.340 -0.002 0.000 0.202 252 Q C 2.033 177.968 176.000 -0.108 0.000 0.977 252 Q CA 1.346 57.110 55.803 -0.065 0.000 0.850 252 Q CB -0.041 28.677 28.738 -0.033 0.000 0.901 252 Q HN 0.236 nan 8.270 nan 0.000 0.429 253 S N 0.599 116.207 115.700 -0.153 0.000 2.507 253 S HA 0.013 4.482 4.470 -0.002 0.000 0.235 253 S C 1.587 176.028 174.600 -0.265 0.000 0.988 253 S CA 0.687 58.766 58.200 -0.201 0.000 0.944 253 S CB -0.045 63.006 63.200 -0.249 0.000 0.762 253 S HN 0.352 nan 8.310 nan 0.000 0.526 254 M N 0.257 119.681 119.600 -0.294 0.000 2.453 254 M HA 0.215 4.694 4.480 -0.002 0.000 0.239 254 M C 1.292 177.504 176.300 -0.147 0.000 1.151 254 M CA 0.139 55.290 55.300 -0.248 0.000 0.989 254 M CB 0.324 32.750 32.600 -0.290 0.000 1.548 254 M HN 0.384 nan 8.290 nan 0.000 0.479 255 G N 1.354 110.082 108.800 -0.120 0.000 2.143 255 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.248 255 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.248 255 G C -0.271 174.591 174.900 -0.063 0.000 0.991 255 G CA -0.084 44.968 45.100 -0.079 0.000 0.689 255 G HN 0.531 nan 8.290 nan 0.000 0.522 256 E N 0.797 120.958 120.200 -0.064 0.000 2.373 256 E HA 0.466 4.815 4.350 -0.002 0.000 0.263 256 E C 1.042 177.621 176.600 -0.034 0.000 1.073 256 E CA 0.215 56.589 56.400 -0.044 0.000 0.894 256 E CB 0.792 30.470 29.700 -0.036 0.000 1.008 256 E HN 0.519 nan 8.360 nan 0.000 0.420 257 S N 1.712 117.395 115.700 -0.027 0.000 2.603 257 S HA 0.131 4.600 4.470 -0.002 0.000 0.268 257 S C 1.164 175.752 174.600 -0.020 0.000 1.317 257 S CA -0.689 57.497 58.200 -0.023 0.000 1.012 257 S CB 0.627 63.814 63.200 -0.021 0.000 0.926 257 S HN 0.540 nan 8.310 nan 0.000 0.539 258 L N 0.504 121.716 121.223 -0.018 0.000 2.265 258 L HA -0.119 4.220 4.340 -0.002 0.000 0.215 258 L C 1.655 178.515 176.870 -0.016 0.000 1.117 258 L CA 1.112 55.943 54.840 -0.015 0.000 0.782 258 L CB -0.653 41.397 42.059 -0.014 0.000 0.914 258 L HN 0.692 nan 8.230 nan 0.000 0.441 259 D N 0.029 120.418 120.400 -0.018 0.000 2.218 259 D HA -0.173 4.466 4.640 -0.002 0.000 0.204 259 D C 1.941 178.234 176.300 -0.013 0.000 0.976 259 D CA 0.978 54.968 54.000 -0.017 0.000 0.853 259 D CB 0.024 40.813 40.800 -0.019 0.000 0.939 259 D HN 0.493 nan 8.370 nan 0.000 0.481 260 E N 0.064 120.256 120.200 -0.014 0.000 2.046 260 E HA -0.107 4.242 4.350 -0.002 0.000 0.190 260 E C 1.988 178.578 176.600 -0.017 0.000 0.982 260 E CA 0.265 56.658 56.400 -0.012 0.000 0.800 260 E CB -0.030 29.662 29.700 -0.012 0.000 0.756 260 E HN 0.095 nan 8.360 nan 0.000 0.449 261 L N 1.016 122.227 121.223 -0.020 0.000 2.156 261 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 261 L C 2.078 178.922 176.870 -0.044 0.000 1.095 261 L CA 1.506 56.324 54.840 -0.037 0.000 0.770 261 L CB -0.285 41.757 42.059 -0.028 0.000 0.914 261 L HN -0.083 nan 8.230 nan 0.000 0.439 262 S N -0.359 115.329 115.700 -0.020 0.000 2.368 262 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 262 S C 1.778 176.395 174.600 0.028 0.000 1.030 262 S CA 1.533 59.731 58.200 -0.003 0.000 0.999 262 S CB -0.259 62.935 63.200 -0.010 0.000 0.844 262 S HN 0.554 nan 8.310 nan 0.000 0.459 263 E N 0.535 120.748 120.200 0.022 0.000 2.072 263 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 263 E C 2.179 178.800 176.600 0.036 0.000 0.985 263 E CA 1.073 57.506 56.400 0.054 0.000 0.801 263 E CB -0.089 29.628 29.700 0.029 0.000 0.750 263 E HN 0.351 nan 8.360 nan 0.000 0.452 264 E N 0.797 120.982 120.200 -0.025 0.000 2.072 264 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 264 E C 1.799 178.306 176.600 -0.156 0.000 0.985 264 E CA 0.813 57.164 56.400 -0.082 0.000 0.801 264 E CB -0.103 29.538 29.700 -0.099 0.000 0.750 264 E HN 0.070 nan 8.360 nan 0.000 0.452 265 L N 0.731 121.847 121.223 -0.178 0.000 2.093 265 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 265 L C 2.480 179.367 176.870 0.028 0.000 1.085 265 L CA 1.930 56.578 54.840 -0.320 0.000 0.755 265 L CB -1.280 40.633 42.059 -0.244 0.000 0.904 265 L HN 0.447 nan 8.230 nan 0.000 0.435 266 H N 0.018 119.135 119.070 0.079 0.000 2.353 266 H HA -0.193 4.362 4.556 -0.002 0.000 0.300 266 H C 2.462 177.850 175.328 0.099 0.000 1.090 266 H CA 1.780 57.967 56.048 0.232 0.000 1.327 266 H CB 0.308 30.181 29.762 0.186 0.000 1.383 266 H HN 0.241 nan 8.280 nan 0.000 0.508 267 R N 0.609 121.055 120.500 -0.089 0.000 2.083 267 R HA -0.115 4.224 4.340 -0.002 0.000 0.237 267 R C 2.352 178.582 176.300 -0.117 0.000 1.137 267 R CA 1.535 57.550 56.100 -0.143 0.000 0.951 267 R CB -0.364 29.894 30.300 -0.071 0.000 0.851 267 R HN 0.305 nan 8.270 nan 0.000 0.434 268 A N -0.344 122.405 122.820 -0.119 0.000 1.930 268 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 268 A C 1.228 178.897 177.584 0.142 0.000 1.176 268 A CA 0.811 52.794 52.037 -0.089 0.000 0.632 268 A CB -0.357 18.451 19.000 -0.320 0.000 0.819 268 A HN 0.586 nan 8.150 nan 0.000 0.445 269 W N -1.366 119.923 121.300 -0.018 0.000 2.868 269 W HA 0.316 4.972 4.660 -0.007 0.000 0.320 269 W C 1.944 178.323 176.519 -0.232 0.000 1.076 269 W CA -0.266 57.072 57.345 -0.011 0.000 1.576 269 W CB -0.784 28.777 29.460 0.169 0.000 1.030 269 W HN 0.349 nan 8.180 nan 0.000 0.558 270 G N 0.204 108.833 108.800 -0.285 0.000 2.650 270 G HA2 0.016 3.975 3.960 -0.002 0.000 0.214 270 G HA3 0.016 3.975 3.960 -0.002 0.000 0.214 270 G C 1.727 176.358 174.900 -0.448 0.000 1.136 270 G CA 0.911 45.461 45.100 -0.917 0.000 0.789 270 G HN 0.257 nan 8.290 nan 0.000 0.536 271 G N 0.214 108.874 108.800 -0.234 0.000 2.408 271 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 271 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 271 G C 1.592 176.438 174.900 -0.091 0.000 1.150 271 G CA 0.848 45.867 45.100 -0.136 0.000 0.776 271 G HN 0.478 nan 8.290 nan 0.000 0.542 272 Q N 0.442 120.202 119.800 -0.067 0.000 2.124 272 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 272 Q C 2.465 178.475 176.000 0.015 0.000 0.977 272 Q CA 1.530 57.334 55.803 0.002 0.000 0.850 272 Q CB -0.038 28.718 28.738 0.029 0.000 0.901 272 Q HN 0.619 nan 8.270 nan 0.000 0.429 273 S N -1.131 114.492 115.700 -0.129 0.000 2.597 273 S HA 0.073 4.542 4.470 -0.002 0.000 0.224 273 S C 1.403 175.736 174.600 -0.446 0.000 0.955 273 S CA -0.137 57.817 58.200 -0.410 0.000 0.933 273 S CB 0.744 63.540 63.200 -0.675 0.000 0.788 273 S HN 0.183 nan 8.310 nan 0.000 0.488 274 V N 2.099 121.902 119.914 -0.186 0.000 2.568 274 V HA -0.192 3.927 4.120 -0.002 0.000 0.253 274 V C 1.903 177.960 176.094 -0.062 0.000 1.072 274 V CA 2.438 64.668 62.300 -0.117 0.000 1.084 274 V CB -0.557 31.228 31.823 -0.063 0.000 0.676 274 V HN 0.612 nan 8.190 nan 0.000 0.469 275 D N -1.162 119.244 120.400 0.011 0.000 2.355 275 D HA -0.042 4.597 4.640 -0.002 0.000 0.218 275 D C 1.173 177.606 176.300 0.223 0.000 1.004 275 D CA 0.921 54.991 54.000 0.117 0.000 0.880 275 D CB 0.043 40.942 40.800 0.164 0.000 0.911 275 D HN 0.717 nan 8.370 nan 0.000 0.528 276 F N -2.224 117.790 119.950 0.106 0.000 2.856 276 F HA 0.415 4.940 4.527 -0.003 0.000 0.338 276 F C -0.660 175.280 175.800 0.233 0.000 1.100 276 F CA -0.783 57.309 58.000 0.155 0.000 1.150 276 F CB 0.064 39.147 39.000 0.137 0.000 1.101 276 F HN -0.292 nan 8.300 nan 0.000 0.548 277 L N 4.983 126.082 121.223 -0.207 0.000 2.294 277 L HA 0.581 4.920 4.340 -0.002 0.000 0.283 277 L C -2.385 174.477 176.870 -0.012 0.000 1.015 277 L CA -1.987 52.830 54.840 -0.040 0.000 0.831 277 L CB 1.297 43.288 42.059 -0.113 0.000 1.217 277 L HN -0.111 nan 8.230 nan 0.000 0.420 278 P HA 0.354 nan 4.420 nan 0.000 0.282 278 P C 0.545 177.825 177.300 -0.033 0.000 1.249 278 P CA 0.134 63.221 63.100 -0.022 0.000 0.806 278 P CB 1.491 33.160 31.700 -0.051 0.000 0.984 279 G N 3.434 112.223 108.800 -0.018 0.000 2.622 279 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.307 279 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.307 279 G C 0.691 175.576 174.900 -0.025 0.000 1.226 279 G CA 0.726 45.812 45.100 -0.024 0.000 0.997 279 G HN 0.750 nan 8.290 nan 0.000 0.551 280 E N 0.703 120.870 120.200 -0.056 0.000 2.444 280 E HA 0.311 4.660 4.350 -0.002 0.000 0.191 280 E C 2.174 178.711 176.600 -0.106 0.000 1.041 280 E CA 0.362 56.709 56.400 -0.090 0.000 0.883 280 E CB 0.207 29.851 29.700 -0.094 0.000 1.024 280 E HN 0.451 nan 8.360 nan 0.000 0.470 281 L N 0.873 122.053 121.223 -0.073 0.000 2.156 281 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 281 L C 2.225 179.050 176.870 -0.075 0.000 1.095 281 L CA 1.969 56.753 54.840 -0.092 0.000 0.770 281 L CB -0.643 41.362 42.059 -0.089 0.000 0.914 281 L HN 0.294 nan 8.230 nan 0.000 0.439 282 H N -1.282 117.752 119.070 -0.061 0.000 2.299 282 H HA -0.173 4.384 4.556 0.002 0.000 0.302 282 H C 2.040 177.357 175.328 -0.019 0.000 1.078 282 H CA 2.190 58.256 56.048 0.030 0.000 1.323 282 H CB -0.172 29.701 29.762 0.184 0.000 1.381 282 H HN 0.279 nan 8.280 nan 0.000 0.498 283 L N 0.255 121.359 121.223 -0.199 0.000 2.079 283 L HA -0.040 4.299 4.340 -0.002 0.000 0.210 283 L C 2.460 179.210 176.870 -0.199 0.000 1.081 283 L CA 2.153 56.808 54.840 -0.309 0.000 0.752 283 L CB -1.080 40.655 42.059 -0.540 0.000 0.896 283 L HN 0.466 nan 8.230 nan 0.000 0.433 284 G N -2.105 106.578 108.800 -0.195 0.000 2.421 284 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.217 284 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.217 284 G C 1.574 176.346 174.900 -0.212 0.000 1.143 284 G CA 0.728 45.724 45.100 -0.173 0.000 0.784 284 G HN 0.462 nan 8.290 nan 0.000 0.541 285 S N 0.587 116.109 115.700 -0.297 0.000 2.368 285 S HA -0.096 4.373 4.470 -0.002 0.000 0.225 285 S C 2.492 176.970 174.600 -0.204 0.000 1.030 285 S CA 1.174 59.094 58.200 -0.467 0.000 0.999 285 S CB -0.196 62.630 63.200 -0.623 0.000 0.844 285 S HN 0.192 nan 8.310 nan 0.000 0.459 286 M N 1.037 120.555 119.600 -0.138 0.000 2.080 286 M HA -0.052 4.427 4.480 -0.002 0.000 0.260 286 M C 2.224 178.533 176.300 0.015 0.000 1.068 286 M CA 1.475 56.779 55.300 0.007 0.000 1.109 286 M CB -1.241 31.361 32.600 0.004 0.000 1.342 286 M HN 0.161 nan 8.290 nan 0.000 0.405 287 R N 0.512 120.987 120.500 -0.041 0.000 2.081 287 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 287 R C 2.268 178.555 176.300 -0.021 0.000 1.131 287 R CA 1.661 57.742 56.100 -0.032 0.000 0.960 287 R CB -0.598 29.669 30.300 -0.055 0.000 0.856 287 R HN 0.344 nan 8.270 nan 0.000 0.436 288 R N -0.130 120.343 120.500 -0.046 0.000 2.083 288 R HA -0.196 4.143 4.340 -0.002 0.000 0.237 288 R C 2.299 178.633 176.300 0.057 0.000 1.137 288 R CA 2.229 58.315 56.100 -0.023 0.000 0.951 288 R CB -0.399 29.846 30.300 -0.091 0.000 0.851 288 R HN 0.398 nan 8.270 nan 0.000 0.434 289 M N 0.510 120.197 119.600 0.146 0.000 2.117 289 M HA -0.173 4.306 4.480 -0.002 0.000 0.262 289 M C 1.886 178.227 176.300 0.068 0.000 1.065 289 M CA 1.671 57.076 55.300 0.175 0.000 1.114 289 M CB -0.030 32.736 32.600 0.277 0.000 1.361 289 M HN 0.239 nan 8.290 nan 0.000 0.408 290 L N -0.124 121.132 121.223 0.055 0.000 2.141 290 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 290 L C 2.235 179.112 176.870 0.012 0.000 1.094 290 L CA 1.290 56.147 54.840 0.027 0.000 0.763 290 L CB -0.761 41.309 42.059 0.018 0.000 0.908 290 L HN 0.394 nan 8.230 nan 0.000 0.437 291 E N 0.455 120.661 120.200 0.009 0.000 2.077 291 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 291 E C 2.276 178.877 176.600 0.001 0.000 0.989 291 E CA 1.227 57.627 56.400 0.000 0.000 0.800 291 E CB -0.102 29.595 29.700 -0.005 0.000 0.746 291 E HN 0.458 nan 8.360 nan 0.000 0.452 292 I N 1.047 121.621 120.570 0.008 0.000 2.179 292 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 292 I C 2.334 178.445 176.117 -0.012 0.000 1.088 292 I CA 1.089 62.389 61.300 0.000 0.000 1.357 292 I CB -0.218 37.785 38.000 0.005 0.000 1.051 292 I HN 0.117 nan 8.210 nan 0.000 0.409 293 L N -0.442 120.772 121.223 -0.015 0.000 2.083 293 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 293 L C 2.721 179.587 176.870 -0.008 0.000 1.083 293 L CA 1.281 56.109 54.840 -0.020 0.000 0.752 293 L CB -0.649 41.399 42.059 -0.019 0.000 0.899 293 L HN 0.257 nan 8.230 nan 0.000 0.433 294 S N -0.010 115.688 115.700 -0.003 0.000 2.356 294 S HA -0.164 4.305 4.470 -0.002 0.000 0.223 294 S C 2.141 176.739 174.600 -0.004 0.000 1.032 294 S CA 1.197 59.395 58.200 -0.002 0.000 1.005 294 S CB -0.045 63.154 63.200 -0.003 0.000 0.867 294 S HN 0.327 nan 8.310 nan 0.000 0.449 295 R N 0.304 120.801 120.500 -0.005 0.000 2.092 295 R HA 0.042 4.381 4.340 -0.002 0.000 0.231 295 R C 1.950 178.248 176.300 -0.004 0.000 1.119 295 R CA 1.365 57.462 56.100 -0.005 0.000 0.970 295 R CB -0.166 30.131 30.300 -0.005 0.000 0.864 295 R HN 0.551 nan 8.270 nan 0.000 0.440 296 Q N -1.257 118.540 119.800 -0.005 0.000 2.222 296 Q HA 0.236 4.575 4.340 -0.002 0.000 0.206 296 Q C 0.378 176.376 176.000 -0.004 0.000 0.877 296 Q CA 0.190 55.990 55.803 -0.005 0.000 0.958 296 Q CB 1.560 30.292 28.738 -0.009 0.000 1.075 296 Q HN 0.293 nan 8.270 nan 0.000 0.483 297 A N -0.521 122.299 122.820 -0.001 0.000 2.631 297 A HA 0.193 4.512 4.320 -0.002 0.000 0.179 297 A C 0.261 177.849 177.584 0.007 0.000 1.492 297 A CA -0.382 51.657 52.037 0.003 0.000 1.077 297 A CB 0.184 19.185 19.000 0.003 0.000 1.249 297 A HN 0.195 nan 8.150 nan 0.000 0.466 901 H N 0.000 119.091 119.070 0.035 0.000 2.539 901 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 901 H CA 0.000 56.067 56.048 0.032 0.000 1.023 901 H CB 0.000 29.790 29.762 0.047 0.000 1.292 901 H HN 0.000 nan 8.280 nan 0.000 0.496