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 2h01_1_A DATA FIRST_RESID -2 DATA SEQUENCE AFQGQAPSFK AEAVFGDNTF GEVSLSDFIG KKYVLLYFYP LDFTFVCPSE DATA SEQUENCE IIALDKALDS FKERNVELLG CSVDSKFTHL AWKKTPLSQG GIGNIKHTLI DATA SEQUENCE SDISKSIARS YDVLFNESVA LRAFVLIDKQ GVVQHLLVNN LALGRSVDEI DATA SEQUENCE LRLIDALQHH EKYGDVCPAN WQKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.432 177.584 -0.253 0.000 1.274 -2 A CA 0.000 51.821 52.037 -0.359 0.000 0.836 -2 A CB 0.000 18.879 19.000 -0.202 0.000 0.831 -1 F N 1.104 121.034 119.950 -0.033 0.000 2.566 -1 F HA 0.693 5.221 4.527 0.002 0.000 0.349 -1 F C 0.250 176.062 175.800 0.020 0.000 1.245 -1 F CA 0.182 58.173 58.000 -0.015 0.000 1.169 -1 F CB 0.136 39.135 39.000 -0.002 0.000 1.470 -1 F HN 0.481 nan 8.300 nan 0.000 0.634 0 Q N 3.108 122.943 119.800 0.058 0.000 3.258 0 Q HA 0.518 4.859 4.340 0.002 0.000 0.214 0 Q C -0.708 175.324 176.000 0.052 0.000 0.873 0 Q CA -0.127 55.731 55.803 0.093 0.000 0.752 0 Q CB 1.012 29.794 28.738 0.074 0.000 1.396 0 Q HN 0.925 nan 8.270 nan 0.000 0.463 1 G N 1.292 110.131 108.800 0.064 0.000 3.554 1 G HA2 0.089 4.050 3.960 0.002 0.000 0.168 1 G HA3 0.089 4.050 3.960 0.002 0.000 0.168 1 G C -0.787 174.148 174.900 0.059 0.000 1.271 1 G CA -0.230 44.898 45.100 0.048 0.000 1.339 1 G HN 0.323 nan 8.290 nan 0.000 0.731 2 Q N 1.257 121.083 119.800 0.044 0.000 2.332 2 Q HA 0.541 4.882 4.340 0.002 0.000 0.263 2 Q C 0.344 176.385 176.000 0.068 0.000 0.979 2 Q CA -0.065 55.765 55.803 0.044 0.000 0.885 2 Q CB 1.424 30.175 28.738 0.022 0.000 1.218 2 Q HN 0.613 nan 8.270 nan 0.000 0.405 3 A N 5.083 127.959 122.820 0.093 0.000 2.425 3 A HA 0.326 4.647 4.320 0.002 0.000 0.249 3 A C -2.022 175.607 177.584 0.076 0.000 1.084 3 A CA -1.130 50.987 52.037 0.134 0.000 0.781 3 A CB -0.328 18.815 19.000 0.238 0.000 1.019 3 A HN 0.444 nan 8.150 nan 0.000 0.490 4 P HA 0.018 nan 4.420 nan 0.000 0.255 4 P C 0.225 177.607 177.300 0.137 0.000 1.173 4 P CA 0.563 63.611 63.100 -0.086 0.000 0.780 4 P CB 0.262 31.693 31.700 -0.448 0.000 0.758 5 S N 3.929 119.673 115.700 0.073 0.000 2.617 5 S HA 0.686 5.157 4.470 0.002 0.000 0.259 5 S C -0.124 174.559 174.600 0.139 0.000 1.301 5 S CA -0.194 58.001 58.200 -0.007 0.000 0.984 5 S CB 0.071 63.240 63.200 -0.051 0.000 0.954 5 S HN 0.409 nan 8.310 nan 0.000 0.572 6 F N -3.249 116.773 119.950 0.119 0.000 2.744 6 F HA 0.668 5.196 4.527 0.002 0.000 0.311 6 F C -1.251 174.589 175.800 0.066 0.000 1.144 6 F CA -1.205 56.856 58.000 0.101 0.000 0.938 6 F CB 1.384 40.468 39.000 0.141 0.000 1.292 6 F HN 0.656 nan 8.300 nan 0.000 0.444 7 K N 2.091 122.706 120.400 0.358 0.000 2.616 7 K HA 0.815 5.136 4.320 0.002 0.000 0.241 7 K C -1.530 175.196 176.600 0.209 0.000 0.961 7 K CA -0.469 55.961 56.287 0.237 0.000 0.942 7 K CB 1.476 34.041 32.500 0.107 0.000 1.153 7 K HN 1.089 nan 8.250 nan 0.000 0.452 8 A N 3.199 126.154 122.820 0.223 0.000 2.380 8 A HA 0.545 4.866 4.320 0.002 0.000 0.315 8 A C -0.589 176.992 177.584 -0.005 0.000 1.101 8 A CA -0.756 51.318 52.037 0.062 0.000 0.771 8 A CB 1.000 19.979 19.000 -0.034 0.000 1.287 8 A HN 0.601 nan 8.150 nan 0.000 0.436 9 E N -0.068 120.080 120.200 -0.086 0.000 2.390 9 E HA 0.517 4.869 4.350 0.002 0.000 0.261 9 E C -0.090 176.396 176.600 -0.190 0.000 1.076 9 E CA 0.429 56.730 56.400 -0.164 0.000 0.905 9 E CB 1.458 31.001 29.700 -0.262 0.000 0.984 9 E HN 0.891 nan 8.360 nan 0.000 0.427 10 A N 1.286 123.947 122.820 -0.266 0.000 2.574 10 A HA 0.494 4.815 4.320 0.002 0.000 0.297 10 A C -1.167 176.189 177.584 -0.380 0.000 1.062 10 A CA -0.726 51.120 52.037 -0.318 0.000 0.686 10 A CB 1.329 20.091 19.000 -0.397 0.000 1.285 10 A HN 0.232 nan 8.150 nan 0.000 0.403 11 V N 2.329 122.121 119.914 -0.204 0.000 2.370 11 V HA 0.496 4.617 4.120 0.002 0.000 0.279 11 V C -0.440 175.542 176.094 -0.186 0.000 1.029 11 V CA -0.262 61.985 62.300 -0.089 0.000 0.870 11 V CB 0.237 32.138 31.823 0.131 0.000 0.984 11 V HN 0.680 nan 8.190 nan 0.000 0.451 12 F N 2.068 122.067 119.950 0.082 0.000 2.348 12 F HA 0.526 5.053 4.527 0.001 0.000 0.308 12 F C 1.826 177.623 175.800 -0.005 0.000 1.175 12 F CA 0.269 58.294 58.000 0.040 0.000 1.080 12 F CB 0.076 39.104 39.000 0.047 0.000 1.341 12 F HN 0.529 nan 8.300 nan 0.000 0.518 13 G N -0.174 108.761 108.800 0.224 0.000 2.514 13 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 13 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 13 G C 1.257 176.202 174.900 0.075 0.000 1.198 13 G CA 1.159 46.312 45.100 0.089 0.000 0.780 13 G HN 0.714 nan 8.290 nan 0.000 0.565 14 D N 1.035 121.495 120.400 0.100 0.000 2.640 14 D HA -0.238 4.403 4.640 0.002 0.000 0.193 14 D C 0.936 177.263 176.300 0.044 0.000 1.063 14 D CA 1.640 55.685 54.000 0.075 0.000 0.923 14 D CB -0.152 40.713 40.800 0.109 0.000 0.883 14 D HN 0.294 nan 8.370 nan 0.000 0.463 15 N N -0.896 117.835 118.700 0.051 0.000 2.741 15 N HA -0.137 4.604 4.740 0.002 0.000 0.251 15 N C -0.697 174.746 175.510 -0.112 0.000 1.112 15 N CA 0.995 54.028 53.050 -0.027 0.000 0.750 15 N CB -1.707 36.750 38.487 -0.050 0.000 1.119 15 N HN 0.168 nan 8.380 nan 0.000 0.561 16 T N 0.670 115.238 114.554 0.022 0.000 2.910 16 T HA 0.435 4.786 4.350 0.002 0.000 0.293 16 T C 0.491 175.224 174.700 0.055 0.000 1.015 16 T CA -0.130 62.000 62.100 0.051 0.000 1.094 16 T CB 0.475 69.524 68.868 0.302 0.000 0.968 16 T HN -0.022 nan 8.240 nan 0.000 0.521 17 F N 1.133 121.093 119.950 0.016 0.000 2.380 17 F HA 0.743 5.272 4.527 0.004 0.000 0.321 17 F C 1.118 176.882 175.800 -0.060 0.000 1.103 17 F CA -0.762 57.162 58.000 -0.127 0.000 1.067 17 F CB 1.124 40.040 39.000 -0.140 0.000 1.265 17 F HN 0.743 nan 8.300 nan 0.000 0.517 18 G N 0.348 109.158 108.800 0.017 0.000 2.342 18 G HA2 0.385 4.347 3.960 0.002 0.000 0.297 18 G HA3 0.385 4.347 3.960 0.002 0.000 0.297 18 G C -2.064 172.819 174.900 -0.028 0.000 1.313 18 G CA -0.844 44.316 45.100 0.100 0.000 0.830 18 G HN 0.583 nan 8.290 nan 0.000 0.506 19 E N -0.840 119.420 120.200 0.100 0.000 2.195 19 E HA 0.669 5.020 4.350 0.002 0.000 0.271 19 E C -1.245 175.439 176.600 0.139 0.000 0.923 19 E CA -0.699 55.741 56.400 0.066 0.000 0.790 19 E CB 2.280 32.014 29.700 0.056 0.000 1.155 19 E HN 0.332 nan 8.360 nan 0.000 0.402 20 V N 2.608 122.602 119.914 0.133 0.000 2.709 20 V HA 0.415 4.537 4.120 0.002 0.000 0.308 20 V C -0.688 175.519 176.094 0.187 0.000 1.062 20 V CA -0.705 61.705 62.300 0.183 0.000 0.901 20 V CB 2.151 34.156 31.823 0.304 0.000 1.003 20 V HN 0.681 nan 8.190 nan 0.000 0.425 21 S N 2.774 118.494 115.700 0.033 0.000 2.536 21 S HA 0.469 4.940 4.470 0.002 0.000 0.298 21 S C 0.530 174.986 174.600 -0.241 0.000 1.083 21 S CA -0.486 57.662 58.200 -0.087 0.000 0.995 21 S CB 1.893 65.026 63.200 -0.112 0.000 1.058 21 S HN 0.686 nan 8.310 nan 0.000 0.488 22 L N 3.524 124.385 121.223 -0.603 0.000 2.042 22 L HA -0.107 4.234 4.340 0.002 0.000 0.210 22 L C 2.397 179.187 176.870 -0.133 0.000 1.076 22 L CA 2.397 56.982 54.840 -0.426 0.000 0.749 22 L CB -1.079 40.534 42.059 -0.742 0.000 0.893 22 L HN 0.860 nan 8.230 nan 0.000 0.432 23 S N -1.817 113.764 115.700 -0.198 0.000 2.469 23 S HA -0.170 4.302 4.470 0.002 0.000 0.238 23 S C 1.560 176.052 174.600 -0.180 0.000 0.998 23 S CA 1.022 59.141 58.200 -0.135 0.000 0.957 23 S CB -0.788 62.342 63.200 -0.117 0.000 0.764 23 S HN 0.519 nan 8.310 nan 0.000 0.514 24 D N 0.943 121.140 120.400 -0.339 0.000 2.309 24 D HA -0.003 4.639 4.640 0.002 0.000 0.212 24 D C 0.763 176.741 176.300 -0.537 0.000 0.968 24 D CA 0.832 54.538 54.000 -0.490 0.000 0.882 24 D CB -0.296 40.069 40.800 -0.725 0.000 0.918 24 D HN 0.565 nan 8.370 nan 0.000 0.503 25 F N 0.234 120.162 119.950 -0.037 0.000 2.749 25 F HA 0.256 4.784 4.527 0.001 0.000 0.300 25 F C 1.079 176.847 175.800 -0.053 0.000 1.103 25 F CA -0.698 57.283 58.000 -0.031 0.000 1.342 25 F CB -0.225 38.766 39.000 -0.016 0.000 1.098 25 F HN -0.232 nan 8.300 nan 0.000 0.586 26 I N 0.955 121.559 120.570 0.057 0.000 2.821 26 I HA 0.074 4.245 4.170 0.002 0.000 0.294 26 I C 1.451 177.562 176.117 -0.011 0.000 1.210 26 I CA 1.079 62.382 61.300 0.005 0.000 1.430 26 I CB -0.135 37.852 38.000 -0.021 0.000 1.356 26 I HN 0.479 nan 8.210 nan 0.000 0.563 27 G N 4.674 113.452 108.800 -0.036 0.000 2.168 27 G HA2 -0.271 3.690 3.960 0.002 0.000 0.257 27 G HA3 -0.271 3.690 3.960 0.002 0.000 0.257 27 G C 1.016 175.906 174.900 -0.016 0.000 0.997 27 G CA 0.378 45.454 45.100 -0.040 0.000 0.708 27 G HN 0.578 nan 8.290 nan 0.000 0.520 28 K N -1.219 119.189 120.400 0.014 0.000 2.418 28 K HA 0.311 4.632 4.320 0.002 0.000 0.208 28 K C 0.768 177.415 176.600 0.079 0.000 1.261 28 K CA 0.707 57.030 56.287 0.060 0.000 0.874 28 K CB 0.377 32.944 32.500 0.112 0.000 1.451 28 K HN 0.238 nan 8.250 nan 0.000 0.466 29 K N -0.037 120.421 120.400 0.097 0.000 2.477 29 K HA 0.413 4.734 4.320 0.002 0.000 0.255 29 K C -1.334 175.279 176.600 0.022 0.000 0.952 29 K CA -0.612 55.740 56.287 0.108 0.000 0.826 29 K CB 1.286 33.854 32.500 0.114 0.000 1.331 29 K HN -0.178 nan 8.250 nan 0.000 0.437 30 Y N -0.113 120.182 120.300 -0.007 0.000 2.316 30 Y HA 0.480 5.031 4.550 0.002 0.000 0.324 30 Y C 0.058 175.901 175.900 -0.096 0.000 1.267 30 Y CA -0.603 57.485 58.100 -0.021 0.000 1.311 30 Y CB 1.058 39.517 38.460 -0.002 0.000 1.267 30 Y HN 0.059 nan 8.280 nan 0.000 0.516 31 V N 3.993 123.932 119.914 0.043 0.000 2.540 31 V HA 0.277 4.398 4.120 0.002 0.000 0.302 31 V C -0.917 175.142 176.094 -0.058 0.000 1.035 31 V CA -0.987 61.250 62.300 -0.106 0.000 0.873 31 V CB 2.006 33.737 31.823 -0.153 0.000 0.992 31 V HN 0.493 nan 8.190 nan 0.000 0.428 32 L N 6.215 127.371 121.223 -0.111 0.000 2.313 32 L HA 0.548 4.889 4.340 0.002 0.000 0.273 32 L C -0.880 175.955 176.870 -0.058 0.000 1.028 32 L CA -0.373 54.420 54.840 -0.078 0.000 0.871 32 L CB 1.074 43.029 42.059 -0.174 0.000 1.242 32 L HN 0.664 nan 8.230 nan 0.000 0.434 33 L N 7.300 128.497 121.223 -0.044 0.000 2.275 33 L HA 0.477 4.818 4.340 0.002 0.000 0.288 33 L C -0.915 175.922 176.870 -0.055 0.000 1.046 33 L CA -0.192 54.557 54.840 -0.152 0.000 0.805 33 L CB 1.145 43.065 42.059 -0.232 0.000 1.193 33 L HN 0.489 nan 8.230 nan 0.000 0.426 34 Y N 2.867 123.031 120.300 -0.227 0.000 2.536 34 Y HA 0.795 5.346 4.550 0.002 0.000 0.347 34 Y C -1.641 174.077 175.900 -0.304 0.000 1.000 34 Y CA -1.702 56.349 58.100 -0.083 0.000 1.051 34 Y CB 1.009 39.597 38.460 0.213 0.000 1.259 34 Y HN 0.410 nan 8.280 nan 0.000 0.468 35 F N 2.907 122.879 119.950 0.038 0.000 2.508 35 F HA 0.620 5.148 4.527 0.002 0.000 0.325 35 F C -0.774 175.106 175.800 0.134 0.000 1.090 35 F CA -1.091 56.884 58.000 -0.043 0.000 0.945 35 F CB 1.755 40.679 39.000 -0.126 0.000 1.156 35 F HN 0.618 nan 8.300 nan 0.000 0.463 36 Y N 0.725 121.136 120.300 0.185 0.000 2.553 36 Y HA 0.633 5.184 4.550 0.002 0.000 0.347 36 Y C -2.741 173.232 175.900 0.121 0.000 1.019 36 Y CA -3.107 55.084 58.100 0.151 0.000 1.032 36 Y CB 0.709 39.287 38.460 0.197 0.000 1.284 36 Y HN 0.217 nan 8.280 nan 0.000 0.466 37 P HA -0.066 nan 4.420 nan 0.000 0.210 37 P C -0.586 176.699 177.300 -0.024 0.000 1.189 37 P CA 1.780 64.907 63.100 0.046 0.000 0.920 37 P CB 0.379 32.130 31.700 0.085 0.000 0.782 38 L N -3.401 117.871 121.223 0.082 0.000 2.479 38 L HA 0.403 4.744 4.340 0.002 0.000 0.255 38 L C -0.749 176.105 176.870 -0.028 0.000 1.026 38 L CA -1.136 53.702 54.840 -0.005 0.000 0.842 38 L CB 1.813 43.838 42.059 -0.056 0.000 1.444 38 L HN -0.286 nan 8.230 nan 0.000 0.409 39 D N -0.390 119.825 120.400 -0.308 0.000 2.348 39 D HA 0.445 5.086 4.640 0.002 0.000 0.249 39 D C 0.031 175.765 176.300 -0.943 0.000 1.110 39 D CA 0.117 53.407 54.000 -1.182 0.000 0.967 39 D CB 0.603 40.913 40.800 -0.816 0.000 1.139 39 D HN 0.392 nan 8.370 nan 0.000 0.466 40 F N -1.678 117.365 119.950 -1.512 0.000 3.079 40 F HA -0.288 4.240 4.527 0.001 0.000 0.285 40 F C 1.289 176.888 175.800 -0.334 0.000 0.819 40 F CA 0.949 58.593 58.000 -0.594 0.000 1.067 40 F CB -2.568 36.173 39.000 -0.432 0.000 1.263 40 F HN 0.318 nan 8.300 nan 0.000 0.458 41 T N -3.240 111.231 114.554 -0.139 0.000 2.729 41 T HA 0.360 4.711 4.350 0.002 0.000 0.298 41 T C 0.786 175.445 174.700 -0.068 0.000 1.013 41 T CA -0.201 61.773 62.100 -0.211 0.000 0.957 41 T CB 0.557 69.377 68.868 -0.080 0.000 1.130 41 T HN -0.043 nan 8.240 nan 0.000 0.526 42 F N -0.405 119.612 119.950 0.111 0.000 2.693 42 F HA 0.371 4.899 4.527 0.001 0.000 0.303 42 F C 0.483 176.343 175.800 0.101 0.000 1.097 42 F CA -1.081 56.984 58.000 0.108 0.000 1.330 42 F CB -0.381 38.666 39.000 0.079 0.000 1.067 42 F HN 0.175 nan 8.300 nan 0.000 0.565 43 V N 1.639 121.697 119.914 0.240 0.000 2.383 43 V HA 0.129 4.250 4.120 0.002 0.000 0.275 43 V C 0.531 176.733 176.094 0.180 0.000 1.036 43 V CA -1.708 60.698 62.300 0.178 0.000 0.889 43 V CB 0.588 32.492 31.823 0.135 0.000 0.985 43 V HN 0.409 nan 8.190 nan 0.000 0.459 44 C N 6.145 125.532 119.300 0.145 0.000 2.634 44 C HA 0.256 4.717 4.460 0.002 0.000 0.417 44 C C -1.085 173.965 174.990 0.100 0.000 1.334 44 C CA -1.086 58.004 59.018 0.119 0.000 1.829 44 C CB -0.368 27.416 27.740 0.074 0.000 2.665 44 C HN 0.781 nan 8.230 nan 0.000 0.614 45 P HA 0.130 nan 4.420 nan 0.000 0.214 45 P C 0.955 178.232 177.300 -0.039 0.000 1.826 45 P CA 0.330 63.440 63.100 0.017 0.000 0.977 45 P CB 0.007 31.662 31.700 -0.075 0.000 1.930 46 S N 1.162 116.863 115.700 0.000 0.000 2.419 46 S HA -0.184 4.287 4.470 0.002 0.000 0.233 46 S C 1.582 176.168 174.600 -0.023 0.000 1.016 46 S CA 0.796 58.990 58.200 -0.011 0.000 0.974 46 S CB -0.537 62.672 63.200 0.014 0.000 0.786 46 S HN 0.327 nan 8.310 nan 0.000 0.492 47 E N 1.890 122.083 120.200 -0.012 0.000 2.076 47 E HA -0.004 4.348 4.350 0.002 0.000 0.190 47 E C 2.167 178.665 176.600 -0.170 0.000 0.979 47 E CA 0.828 57.214 56.400 -0.023 0.000 0.807 47 E CB -0.757 28.983 29.700 0.067 0.000 0.761 47 E HN 0.607 nan 8.360 nan 0.000 0.454 48 I N 1.411 121.882 120.570 -0.164 0.000 2.179 48 I HA -0.243 3.928 4.170 0.002 0.000 0.242 48 I C 2.701 178.755 176.117 -0.105 0.000 1.088 48 I CA 1.144 62.357 61.300 -0.145 0.000 1.357 48 I CB -0.328 37.549 38.000 -0.205 0.000 1.051 48 I HN -0.021 nan 8.210 nan 0.000 0.409 49 I N 0.849 121.346 120.570 -0.122 0.000 2.142 49 I HA -0.271 3.901 4.170 0.002 0.000 0.240 49 I C 2.861 178.935 176.117 -0.072 0.000 1.078 49 I CA 1.403 62.645 61.300 -0.096 0.000 1.343 49 I CB -0.714 37.221 38.000 -0.109 0.000 1.046 49 I HN 0.160 nan 8.210 nan 0.000 0.405 50 A N 1.204 123.980 122.820 -0.074 0.000 1.917 50 A HA -0.188 4.134 4.320 0.002 0.000 0.219 50 A C 2.343 179.889 177.584 -0.064 0.000 1.182 50 A CA 1.712 53.712 52.037 -0.063 0.000 0.633 50 A CB -0.946 18.018 19.000 -0.059 0.000 0.819 50 A HN 0.413 nan 8.150 nan 0.000 0.448 51 L N -1.177 119.972 121.223 -0.124 0.000 2.044 51 L HA -0.156 4.185 4.340 0.002 0.000 0.205 51 L C 2.424 179.258 176.870 -0.061 0.000 1.075 51 L CA 1.740 56.486 54.840 -0.157 0.000 0.747 51 L CB -0.640 41.137 42.059 -0.470 0.000 0.903 51 L HN 0.415 nan 8.230 nan 0.000 0.435 52 D N 0.263 120.670 120.400 0.010 0.000 2.144 52 D HA -0.199 4.443 4.640 0.002 0.000 0.199 52 D C 2.126 178.463 176.300 0.062 0.000 0.984 52 D CA 1.233 55.311 54.000 0.129 0.000 0.834 52 D CB 0.146 41.032 40.800 0.143 0.000 0.955 52 D HN 0.060 nan 8.370 nan 0.000 0.465 53 K N -0.739 119.672 120.400 0.018 0.000 2.283 53 K HA 0.048 4.369 4.320 0.002 0.000 0.202 53 K C 1.320 177.929 176.600 0.015 0.000 1.048 53 K CA 0.947 57.236 56.287 0.004 0.000 0.948 53 K CB 0.142 32.631 32.500 -0.018 0.000 0.742 53 K HN 0.113 nan 8.250 nan 0.000 0.458 54 A N 0.403 123.251 122.820 0.047 0.000 2.465 54 A HA 0.085 4.406 4.320 0.002 0.000 0.255 54 A C 1.432 179.106 177.584 0.149 0.000 1.274 54 A CA -0.194 51.872 52.037 0.048 0.000 0.920 54 A CB -0.059 18.958 19.000 0.028 0.000 1.033 54 A HN 0.164 nan 8.150 nan 0.000 0.516 55 L N 0.406 121.728 121.223 0.165 0.000 2.010 55 L HA -0.261 4.080 4.340 0.002 0.000 0.219 55 L C 1.706 178.668 176.870 0.153 0.000 1.077 55 L CA 2.639 57.598 54.840 0.199 0.000 0.773 55 L CB -0.473 41.658 42.059 0.120 0.000 0.892 55 L HN 0.437 nan 8.230 nan 0.000 0.436 56 D N -0.987 119.450 120.400 0.061 0.000 2.158 56 D HA -0.181 4.460 4.640 0.002 0.000 0.197 56 D C 2.248 178.530 176.300 -0.030 0.000 0.995 56 D CA 1.604 55.614 54.000 0.017 0.000 0.846 56 D CB -0.106 40.691 40.800 -0.006 0.000 0.941 56 D HN 0.405 nan 8.370 nan 0.000 0.456 57 S N -0.157 115.482 115.700 -0.102 0.000 2.383 57 S HA -0.126 4.345 4.470 0.002 0.000 0.229 57 S C 1.803 176.212 174.600 -0.317 0.000 1.030 57 S CA 0.685 58.737 58.200 -0.247 0.000 1.002 57 S CB -0.287 62.680 63.200 -0.388 0.000 0.829 57 S HN 0.252 nan 8.310 nan 0.000 0.467 58 F N 1.543 121.440 119.950 -0.089 0.000 2.163 58 F HA 0.023 4.551 4.527 0.002 0.000 0.297 58 F C 2.330 178.089 175.800 -0.069 0.000 1.094 58 F CA 0.853 58.796 58.000 -0.095 0.000 1.290 58 F CB -0.214 38.720 39.000 -0.111 0.000 1.017 58 F HN 0.041 nan 8.300 nan 0.000 0.483 59 K N 0.375 120.848 120.400 0.121 0.000 2.057 59 K HA -0.193 4.128 4.320 0.002 0.000 0.207 59 K C 1.811 178.427 176.600 0.027 0.000 1.049 59 K CA 1.707 58.036 56.287 0.069 0.000 0.931 59 K CB -0.317 32.216 32.500 0.055 0.000 0.714 59 K HN 0.319 nan 8.250 nan 0.000 0.440 60 E N 0.385 120.578 120.200 -0.010 0.000 2.209 60 E HA -0.165 4.186 4.350 0.002 0.000 0.196 60 E C 1.333 177.907 176.600 -0.043 0.000 0.993 60 E CA 0.948 57.329 56.400 -0.032 0.000 0.819 60 E CB 0.065 29.729 29.700 -0.060 0.000 0.745 60 E HN 0.214 nan 8.360 nan 0.000 0.477 61 R N 0.488 120.949 120.500 -0.064 0.000 2.427 61 R HA 0.103 4.444 4.340 0.002 0.000 0.262 61 R C 0.064 176.326 176.300 -0.063 0.000 0.943 61 R CA -0.120 55.918 56.100 -0.102 0.000 1.081 61 R CB 0.091 30.282 30.300 -0.181 0.000 1.166 61 R HN 0.013 nan 8.270 nan 0.000 0.534 62 N N 0.596 119.312 118.700 0.026 0.000 2.738 62 N HA -0.151 4.590 4.740 0.002 0.000 0.249 62 N C -1.498 174.110 175.510 0.163 0.000 1.047 62 N CA 0.456 53.570 53.050 0.107 0.000 0.707 62 N CB -0.798 37.788 38.487 0.164 0.000 0.937 62 N HN -0.005 nan 8.380 nan 0.000 0.545 63 V N 0.728 120.713 119.914 0.118 0.000 2.459 63 V HA 0.405 4.526 4.120 0.002 0.000 0.295 63 V C 0.382 176.495 176.094 0.031 0.000 1.029 63 V CA -0.775 61.600 62.300 0.126 0.000 0.874 63 V CB 1.784 33.738 31.823 0.220 0.000 0.985 63 V HN 0.288 nan 8.190 nan 0.000 0.438 64 E N 4.192 124.329 120.200 -0.104 0.000 2.146 64 E HA 0.463 4.814 4.350 0.002 0.000 0.282 64 E C -1.011 175.414 176.600 -0.291 0.000 0.989 64 E CA -0.207 56.047 56.400 -0.243 0.000 0.799 64 E CB 1.031 30.386 29.700 -0.574 0.000 1.088 64 E HN 0.590 nan 8.360 nan 0.000 0.397 65 L N 5.644 126.707 121.223 -0.266 0.000 2.305 65 L HA 0.392 4.733 4.340 0.002 0.000 0.281 65 L C -0.501 176.289 176.870 -0.134 0.000 1.085 65 L CA -0.557 54.087 54.840 -0.327 0.000 0.813 65 L CB 0.515 42.207 42.059 -0.611 0.000 1.157 65 L HN 0.511 nan 8.230 nan 0.000 0.436 66 L N 3.473 124.621 121.223 -0.124 0.000 2.406 66 L HA 0.486 4.828 4.340 0.002 0.000 0.270 66 L C 0.175 176.770 176.870 -0.459 0.000 0.982 66 L CA -0.493 54.261 54.840 -0.142 0.000 0.843 66 L CB 1.862 43.847 42.059 -0.123 0.000 1.225 66 L HN 0.614 nan 8.230 nan 0.000 0.412 67 G N 1.488 109.978 108.800 -0.518 0.000 2.322 67 G HA2 0.472 4.433 3.960 0.002 0.000 0.309 67 G HA3 0.472 4.433 3.960 0.002 0.000 0.309 67 G C -1.034 173.490 174.900 -0.627 0.000 1.121 67 G CA -0.286 44.116 45.100 -1.163 0.000 0.886 67 G HN 0.612 nan 8.290 nan 0.000 0.447 68 C N 2.879 121.727 119.300 -0.753 0.000 2.441 68 C HA 0.908 5.369 4.460 0.002 0.000 0.318 68 C C 0.161 174.779 174.990 -0.621 0.000 1.222 68 C CA -0.294 58.346 59.018 -0.629 0.000 1.474 68 C CB 0.517 27.673 27.740 -0.973 0.000 2.125 68 C HN 1.073 nan 8.230 nan 0.000 0.479 69 S N 3.414 118.818 115.700 -0.493 0.000 2.588 69 S HA 0.484 4.956 4.470 0.002 0.000 0.275 69 S C 0.406 174.876 174.600 -0.218 0.000 1.130 69 S CA 0.016 57.885 58.200 -0.552 0.000 0.855 69 S CB 1.200 63.802 63.200 -0.995 0.000 1.116 69 S HN 1.876 nan 8.310 nan 0.000 0.472 70 V N -1.152 118.664 119.914 -0.164 0.000 3.383 70 V HA 0.124 4.245 4.120 0.002 0.000 0.272 70 V C 0.429 176.439 176.094 -0.139 0.000 1.181 70 V CA 0.600 62.831 62.300 -0.115 0.000 1.171 70 V CB -1.401 30.375 31.823 -0.077 0.000 0.800 70 V HN 0.788 nan 8.190 nan 0.000 0.515 71 D N 2.401 122.699 120.400 -0.169 0.000 2.378 71 D HA 0.154 4.795 4.640 0.002 0.000 0.238 71 D C 0.770 176.852 176.300 -0.364 0.000 1.180 71 D CA 1.016 54.882 54.000 -0.223 0.000 0.895 71 D CB 1.292 41.979 40.800 -0.190 0.000 1.192 71 D HN 0.661 nan 8.370 nan 0.000 0.438 72 S N -0.004 115.528 115.700 -0.281 0.000 2.624 72 S HA 0.083 4.554 4.470 0.002 0.000 0.263 72 S C 1.129 175.456 174.600 -0.454 0.000 1.287 72 S CA -0.570 57.470 58.200 -0.266 0.000 0.990 72 S CB 1.376 64.554 63.200 -0.038 0.000 0.950 72 S HN 0.529 nan 8.310 nan 0.000 0.561 73 K N -0.187 119.924 120.400 -0.481 0.000 2.148 73 K HA -0.049 4.273 4.320 0.002 0.000 0.204 73 K C 1.335 177.714 176.600 -0.368 0.000 1.050 73 K CA 1.238 57.200 56.287 -0.542 0.000 0.942 73 K CB -0.628 31.332 32.500 -0.899 0.000 0.724 73 K HN 0.518 nan 8.250 nan 0.000 0.446 74 F N 2.800 122.657 119.950 -0.154 0.000 2.146 74 F HA -0.107 4.421 4.527 0.001 0.000 0.298 74 F C 2.461 178.350 175.800 0.147 0.000 1.096 74 F CA 1.671 59.717 58.000 0.076 0.000 1.275 74 F CB -0.900 38.113 39.000 0.022 0.000 1.008 74 F HN 0.096 nan 8.300 nan 0.000 0.480 75 T N -2.723 111.972 114.554 0.235 0.000 3.023 75 T HA -0.116 4.235 4.350 0.002 0.000 0.266 75 T C 1.593 176.493 174.700 0.334 0.000 1.093 75 T CA 1.109 63.376 62.100 0.280 0.000 1.129 75 T CB -0.432 68.569 68.868 0.222 0.000 0.899 75 T HN 0.196 nan 8.240 nan 0.000 0.491 76 H N 1.123 120.310 119.070 0.195 0.000 2.321 76 H HA 0.082 4.639 4.556 0.002 0.000 0.300 76 H C 2.236 177.702 175.328 0.231 0.000 1.087 76 H CA 0.997 57.176 56.048 0.219 0.000 1.319 76 H CB -0.857 28.986 29.762 0.136 0.000 1.379 76 H HN 0.215 nan 8.280 nan 0.000 0.501 77 L N 0.869 122.322 121.223 0.385 0.000 1.989 77 L HA -0.139 4.202 4.340 0.002 0.000 0.211 77 L C 2.433 179.468 176.870 0.275 0.000 1.071 77 L CA 2.137 57.153 54.840 0.293 0.000 0.749 77 L CB -1.090 41.171 42.059 0.336 0.000 0.890 77 L HN 0.219 nan 8.230 nan 0.000 0.431 78 A N -1.725 121.310 122.820 0.358 0.000 1.972 78 A HA -0.265 4.056 4.320 0.002 0.000 0.219 78 A C 2.102 179.979 177.584 0.489 0.000 1.169 78 A CA 1.640 53.926 52.037 0.414 0.000 0.635 78 A CB -1.337 17.952 19.000 0.482 0.000 0.810 78 A HN 0.759 nan 8.150 nan 0.000 0.446 79 W N 0.789 122.116 121.300 0.044 0.000 2.476 79 W HA 0.040 4.701 4.660 0.002 0.000 0.281 79 W C 1.855 178.271 176.519 -0.171 0.000 1.230 79 W CA 1.174 58.274 57.345 -0.410 0.000 1.287 79 W CB -0.073 28.993 29.460 -0.657 0.000 1.108 79 W HN 0.285 nan 8.180 nan 0.000 0.567 80 K N -0.171 120.264 120.400 0.058 0.000 2.155 80 K HA -0.075 4.246 4.320 0.002 0.000 0.203 80 K C 1.630 178.219 176.600 -0.019 0.000 1.052 80 K CA 0.976 57.218 56.287 -0.074 0.000 0.948 80 K CB -0.165 32.312 32.500 -0.039 0.000 0.728 80 K HN 0.002 nan 8.250 nan 0.000 0.448 81 K N 0.786 121.232 120.400 0.077 0.000 2.505 81 K HA 0.033 4.354 4.320 0.002 0.000 0.192 81 K C -0.250 176.416 176.600 0.111 0.000 1.025 81 K CA 0.403 56.742 56.287 0.086 0.000 1.086 81 K CB 0.479 33.048 32.500 0.116 0.000 0.840 81 K HN -0.034 nan 8.250 nan 0.000 0.514 82 T N 3.004 117.630 114.554 0.119 0.000 2.756 82 T HA 0.249 4.600 4.350 0.002 0.000 0.290 82 T C -2.623 172.108 174.700 0.052 0.000 0.985 82 T CA -1.910 60.287 62.100 0.161 0.000 0.955 82 T CB 1.636 70.721 68.868 0.361 0.000 0.930 82 T HN -0.132 nan 8.240 nan 0.000 0.451 83 P HA 0.132 nan 4.420 nan 0.000 0.267 83 P C 1.056 178.361 177.300 0.007 0.000 1.200 83 P CA -0.237 62.871 63.100 0.013 0.000 0.772 83 P CB 0.586 32.304 31.700 0.030 0.000 0.855 84 L N 1.369 122.574 121.223 -0.030 0.000 2.081 84 L HA -0.249 4.092 4.340 0.002 0.000 0.212 84 L C 2.084 178.965 176.870 0.018 0.000 1.080 84 L CA 1.988 56.810 54.840 -0.030 0.000 0.754 84 L CB -0.897 41.134 42.059 -0.045 0.000 0.893 84 L HN 0.434 nan 8.230 nan 0.000 0.433 85 S N -1.094 114.621 115.700 0.024 0.000 2.442 85 S HA -0.208 4.263 4.470 0.002 0.000 0.236 85 S C 1.435 176.072 174.600 0.063 0.000 1.007 85 S CA 0.966 59.188 58.200 0.036 0.000 0.965 85 S CB -0.204 63.013 63.200 0.028 0.000 0.773 85 S HN 0.519 nan 8.310 nan 0.000 0.504 86 Q N -0.009 119.844 119.800 0.088 0.000 2.182 86 Q HA 0.425 4.766 4.340 0.002 0.000 0.270 86 Q C 0.831 176.957 176.000 0.209 0.000 0.861 86 Q CA 0.106 55.988 55.803 0.133 0.000 1.098 86 Q CB 0.733 29.550 28.738 0.131 0.000 1.188 86 Q HN 0.569 nan 8.270 nan 0.000 0.464 87 G N -0.502 108.417 108.800 0.199 0.000 2.159 87 G HA2 -0.257 3.704 3.960 0.002 0.000 0.256 87 G HA3 -0.257 3.704 3.960 0.002 0.000 0.256 87 G C 0.401 175.505 174.900 0.340 0.000 0.977 87 G CA -0.162 45.114 45.100 0.294 0.000 0.652 87 G HN 0.544 nan 8.290 nan 0.000 0.531 88 G N -0.447 108.450 108.800 0.161 0.000 2.537 88 G HA2 0.672 4.634 3.960 0.002 0.000 0.297 88 G HA3 0.672 4.634 3.960 0.002 0.000 0.297 88 G C 1.083 175.677 174.900 -0.509 0.000 1.310 88 G CA -0.279 44.752 45.100 -0.115 0.000 1.027 88 G HN 0.894 nan 8.290 nan 0.000 0.505 89 I N -1.785 118.215 120.570 -0.949 0.000 3.968 89 I HA 0.430 4.601 4.170 0.002 0.000 0.328 89 I C 1.351 177.205 176.117 -0.437 0.000 1.290 89 I CA 0.255 61.083 61.300 -0.786 0.000 1.163 89 I CB -0.468 36.856 38.000 -1.126 0.000 1.024 89 I HN 0.892 nan 8.210 nan 0.000 0.413 90 G N 2.447 111.053 108.800 -0.323 0.000 2.601 90 G HA2 -0.374 3.587 3.960 0.002 0.000 0.261 90 G HA3 -0.374 3.587 3.960 0.002 0.000 0.261 90 G C -0.073 174.719 174.900 -0.180 0.000 1.289 90 G CA 0.342 45.331 45.100 -0.184 0.000 0.920 90 G HN 0.581 nan 8.290 nan 0.000 0.571 91 N N 0.987 119.614 118.700 -0.123 0.000 3.331 91 N HA 0.325 5.066 4.740 0.002 0.000 0.303 91 N C 1.134 176.575 175.510 -0.115 0.000 1.326 91 N CA -0.017 52.972 53.050 -0.101 0.000 1.207 91 N CB -0.530 37.922 38.487 -0.060 0.000 1.477 91 N HN 0.672 nan 8.380 nan 0.000 0.541 92 I N -1.393 119.071 120.570 -0.177 0.000 2.892 92 I HA 0.077 4.248 4.170 0.002 0.000 0.287 92 I C 0.778 176.797 176.117 -0.163 0.000 1.205 92 I CA -0.039 61.143 61.300 -0.197 0.000 1.409 92 I CB 0.808 38.602 38.000 -0.343 0.000 1.367 92 I HN -0.089 nan 8.210 nan 0.000 0.597 93 K N 2.621 122.965 120.400 -0.092 0.000 2.358 93 K HA 0.165 4.486 4.320 0.002 0.000 0.200 93 K C -0.233 176.401 176.600 0.056 0.000 1.030 93 K CA 0.141 56.423 56.287 -0.008 0.000 1.097 93 K CB -0.357 32.158 32.500 0.026 0.000 0.862 93 K HN 0.940 nan 8.250 nan 0.000 0.534 94 H N -2.344 116.736 119.070 0.016 0.000 2.651 94 H HA 0.433 4.990 4.556 0.002 0.000 0.353 94 H C -0.064 175.298 175.328 0.057 0.000 1.178 94 H CA -0.828 55.241 56.048 0.034 0.000 1.224 94 H CB 0.900 30.661 29.762 -0.003 0.000 1.702 94 H HN -0.156 nan 8.280 nan 0.000 0.550 95 T N 1.464 116.153 114.554 0.226 0.000 2.907 95 T HA 0.338 4.689 4.350 0.002 0.000 0.298 95 T C -0.308 174.419 174.700 0.045 0.000 1.017 95 T CA -0.734 61.457 62.100 0.152 0.000 1.118 95 T CB -0.089 68.967 68.868 0.314 0.000 0.948 95 T HN 0.491 nan 8.240 nan 0.000 0.531 96 L N 5.343 126.518 121.223 -0.079 0.000 2.346 96 L HA 0.658 4.999 4.340 0.002 0.000 0.276 96 L C 0.182 176.997 176.870 -0.091 0.000 1.006 96 L CA -1.239 53.498 54.840 -0.172 0.000 0.817 96 L CB 1.675 43.502 42.059 -0.386 0.000 1.272 96 L HN 0.724 nan 8.230 nan 0.000 0.421 97 I N -0.994 119.524 120.570 -0.087 0.000 3.023 97 I HA 0.681 4.852 4.170 0.002 0.000 0.312 97 I C -0.302 175.837 176.117 0.037 0.000 1.056 97 I CA -0.596 60.672 61.300 -0.053 0.000 1.033 97 I CB 2.199 40.111 38.000 -0.147 0.000 1.233 97 I HN 0.480 nan 8.210 nan 0.000 0.462 98 S N 1.453 117.110 115.700 -0.071 0.000 2.530 98 S HA 0.295 4.766 4.470 0.002 0.000 0.322 98 S C -0.741 173.767 174.600 -0.154 0.000 1.085 98 S CA -0.472 57.644 58.200 -0.139 0.000 1.096 98 S CB 0.662 63.704 63.200 -0.263 0.000 0.988 98 S HN 0.730 nan 8.310 nan 0.000 0.466 99 D N 4.719 125.033 120.400 -0.143 0.000 2.943 99 D HA 0.181 4.822 4.640 0.002 0.000 0.249 99 D C 0.932 177.180 176.300 -0.087 0.000 1.231 99 D CA -0.257 53.678 54.000 -0.109 0.000 0.979 99 D CB -0.247 40.508 40.800 -0.075 0.000 1.053 99 D HN 0.650 nan 8.370 nan 0.000 0.504 100 I N 0.348 120.863 120.570 -0.093 0.000 2.761 100 I HA -0.106 4.065 4.170 0.002 0.000 0.261 100 I C 1.702 177.787 176.117 -0.053 0.000 1.198 100 I CA 0.891 62.142 61.300 -0.081 0.000 1.482 100 I CB 0.189 38.137 38.000 -0.087 0.000 1.100 100 I HN 0.197 nan 8.210 nan 0.000 0.445 101 S N -0.091 115.586 115.700 -0.039 0.000 2.558 101 S HA 0.051 4.522 4.470 0.002 0.000 0.217 101 S C 1.229 175.818 174.600 -0.018 0.000 0.975 101 S CA 0.282 58.468 58.200 -0.023 0.000 0.912 101 S CB -0.217 62.977 63.200 -0.010 0.000 0.776 101 S HN 0.554 nan 8.310 nan 0.000 0.526 102 K N 0.065 120.452 120.400 -0.021 0.000 3.547 102 K HA -0.198 4.123 4.320 0.002 0.000 0.309 102 K C 1.353 177.959 176.600 0.010 0.000 1.324 102 K CA 0.916 57.195 56.287 -0.012 0.000 0.988 102 K CB -2.511 29.976 32.500 -0.021 0.000 1.261 102 K HN 0.681 nan 8.250 nan 0.000 0.444 103 S N 0.572 116.285 115.700 0.022 0.000 2.368 103 S HA -0.108 4.363 4.470 0.002 0.000 0.225 103 S C 1.772 176.429 174.600 0.096 0.000 1.030 103 S CA 1.367 59.596 58.200 0.049 0.000 0.999 103 S CB -0.205 63.027 63.200 0.054 0.000 0.844 103 S HN 0.362 nan 8.310 nan 0.000 0.459 104 I N 2.558 123.194 120.570 0.110 0.000 2.163 104 I HA -0.087 4.084 4.170 0.002 0.000 0.240 104 I C 3.146 179.426 176.117 0.271 0.000 1.081 104 I CA 1.108 62.537 61.300 0.216 0.000 1.353 104 I CB -0.787 37.234 38.000 0.035 0.000 1.054 104 I HN 0.411 nan 8.210 nan 0.000 0.407 105 A N 0.690 123.586 122.820 0.125 0.000 1.917 105 A HA -0.281 4.040 4.320 0.002 0.000 0.219 105 A C 2.465 180.007 177.584 -0.071 0.000 1.182 105 A CA 1.998 53.951 52.037 -0.141 0.000 0.633 105 A CB -0.737 18.182 19.000 -0.135 0.000 0.819 105 A HN 0.358 nan 8.150 nan 0.000 0.448 106 R N 0.089 120.596 120.500 0.012 0.000 2.066 106 R HA -0.134 4.207 4.340 0.002 0.000 0.232 106 R C 2.572 178.895 176.300 0.040 0.000 1.131 106 R CA 1.905 58.015 56.100 0.016 0.000 0.955 106 R CB -0.332 29.979 30.300 0.018 0.000 0.851 106 R HN 0.687 nan 8.270 nan 0.000 0.432 107 S N -0.734 115.008 115.700 0.071 0.000 2.419 107 S HA -0.173 4.298 4.470 0.002 0.000 0.235 107 S C 1.402 175.949 174.600 -0.089 0.000 1.019 107 S CA 0.982 59.186 58.200 0.007 0.000 0.982 107 S CB -0.371 62.839 63.200 0.015 0.000 0.789 107 S HN 0.468 nan 8.310 nan 0.000 0.490 108 Y N 1.597 121.918 120.300 0.035 0.000 2.468 108 Y HA 0.253 4.804 4.550 0.002 0.000 0.268 108 Y C 0.162 176.045 175.900 -0.028 0.000 1.177 108 Y CA -0.349 57.734 58.100 -0.028 0.000 1.265 108 Y CB -0.013 38.353 38.460 -0.156 0.000 1.103 108 Y HN 0.111 nan 8.280 nan 0.000 0.522 109 D N 0.197 120.652 120.400 0.093 0.000 2.699 109 D HA -0.136 4.505 4.640 0.002 0.000 0.239 109 D C 0.190 176.490 176.300 -0.002 0.000 1.136 109 D CA 1.181 55.225 54.000 0.074 0.000 0.668 109 D CB -1.206 39.696 40.800 0.170 0.000 1.060 109 D HN 0.363 nan 8.370 nan 0.000 0.429 110 V N -2.469 117.372 119.914 -0.121 0.000 3.017 110 V HA 0.361 4.482 4.120 0.002 0.000 0.354 110 V C 0.137 176.141 176.094 -0.151 0.000 1.389 110 V CA -0.702 61.484 62.300 -0.191 0.000 1.163 110 V CB 0.752 32.311 31.823 -0.440 0.000 1.178 110 V HN 0.092 nan 8.190 nan 0.000 0.547 111 L N 1.888 123.071 121.223 -0.066 0.000 2.265 111 L HA 0.663 5.004 4.340 0.002 0.000 0.288 111 L C -0.570 176.354 176.870 0.090 0.000 1.058 111 L CA -0.687 54.145 54.840 -0.014 0.000 0.809 111 L CB 1.038 43.082 42.059 -0.025 0.000 1.179 111 L HN 0.327 nan 8.230 nan 0.000 0.429 112 F N 7.042 126.956 119.950 -0.061 0.000 2.411 112 F HA 0.274 4.802 4.527 0.002 0.000 0.355 112 F C 0.693 176.473 175.800 -0.033 0.000 1.117 112 F CA -1.078 56.898 58.000 -0.040 0.000 1.139 112 F CB 0.036 39.016 39.000 -0.034 0.000 1.120 112 F HN 0.830 nan 8.300 nan 0.000 0.493 113 N N 5.179 123.593 118.700 -0.476 0.000 2.725 113 N HA -0.302 4.439 4.740 0.002 0.000 0.280 113 N C -0.102 175.257 175.510 -0.252 0.000 1.017 113 N CA 1.119 53.909 53.050 -0.434 0.000 0.813 113 N CB -1.010 37.079 38.487 -0.664 0.000 0.931 113 N HN 0.777 nan 8.380 nan 0.000 0.570 114 E N -2.589 117.528 120.200 -0.140 0.000 2.450 114 E HA -0.250 4.102 4.350 0.002 0.000 0.244 114 E C -0.065 176.484 176.600 -0.084 0.000 1.226 114 E CA 1.274 57.620 56.400 -0.090 0.000 0.720 114 E CB -1.522 28.129 29.700 -0.081 0.000 1.254 114 E HN 0.794 nan 8.360 nan 0.000 0.399 115 S N -1.805 113.845 115.700 -0.083 0.000 3.414 115 S HA 0.277 4.748 4.470 0.002 0.000 0.193 115 S C 0.705 175.295 174.600 -0.016 0.000 0.825 115 S CA 0.347 58.515 58.200 -0.054 0.000 0.837 115 S CB 0.823 63.983 63.200 -0.068 0.000 0.940 115 S HN 0.231 nan 8.310 nan 0.000 0.639 116 V N -0.204 119.732 119.914 0.036 0.000 3.113 116 V HA 0.991 5.113 4.120 0.002 0.000 0.316 116 V C -0.472 175.658 176.094 0.060 0.000 1.125 116 V CA -1.236 61.087 62.300 0.040 0.000 1.026 116 V CB 1.127 32.982 31.823 0.054 0.000 1.080 116 V HN 0.470 nan 8.190 nan 0.000 0.444 117 A N 2.026 124.854 122.820 0.013 0.000 2.316 117 A HA 0.759 5.080 4.320 0.002 0.000 0.284 117 A C -0.199 177.384 177.584 -0.003 0.000 1.115 117 A CA -0.619 51.404 52.037 -0.023 0.000 0.812 117 A CB 0.151 19.151 19.000 0.001 0.000 1.064 117 A HN 0.929 nan 8.150 nan 0.000 0.489 118 L N 1.655 122.846 121.223 -0.054 0.000 2.418 118 L HA 0.328 4.669 4.340 0.002 0.000 0.265 118 L C 0.888 177.736 176.870 -0.036 0.000 1.143 118 L CA -0.451 54.349 54.840 -0.067 0.000 0.809 118 L CB 0.593 42.592 42.059 -0.101 0.000 1.124 118 L HN 0.728 nan 8.230 nan 0.000 0.456 119 R N 1.677 122.157 120.500 -0.034 0.000 2.484 119 R HA 0.467 4.809 4.340 0.002 0.000 0.293 119 R C -0.519 175.706 176.300 -0.125 0.000 1.023 119 R CA 0.044 56.115 56.100 -0.048 0.000 1.037 119 R CB 0.395 30.646 30.300 -0.083 0.000 0.951 119 R HN 0.718 nan 8.270 nan 0.000 0.418 120 A N 3.460 126.194 122.820 -0.144 0.000 2.566 120 A HA 0.568 4.890 4.320 0.002 0.000 0.297 120 A C -1.650 175.849 177.584 -0.142 0.000 1.059 120 A CA -0.763 51.194 52.037 -0.133 0.000 0.691 120 A CB 1.041 20.052 19.000 0.019 0.000 1.282 120 A HN 0.476 nan 8.150 nan 0.000 0.401 121 F N 1.188 121.269 119.950 0.218 0.000 2.449 121 F HA 0.590 5.118 4.527 0.002 0.000 0.342 121 F C -0.043 175.905 175.800 0.247 0.000 1.127 121 F CA -0.912 57.229 58.000 0.236 0.000 0.975 121 F CB 2.261 41.399 39.000 0.230 0.000 1.146 121 F HN 0.272 nan 8.300 nan 0.000 0.444 122 V N 5.274 125.359 119.914 0.285 0.000 2.407 122 V HA 0.382 4.503 4.120 0.002 0.000 0.291 122 V C -0.759 175.271 176.094 -0.107 0.000 1.018 122 V CA -0.742 61.591 62.300 0.055 0.000 0.842 122 V CB 1.695 33.536 31.823 0.030 0.000 0.996 122 V HN 0.528 nan 8.190 nan 0.000 0.426 123 L N 7.306 128.254 121.223 -0.459 0.000 2.275 123 L HA 0.689 5.030 4.340 0.002 0.000 0.288 123 L C -0.565 176.225 176.870 -0.134 0.000 1.046 123 L CA 0.276 54.913 54.840 -0.339 0.000 0.805 123 L CB 0.912 42.627 42.059 -0.574 0.000 1.193 123 L HN 0.551 nan 8.230 nan 0.000 0.426 124 I N 4.296 124.857 120.570 -0.014 0.000 2.465 124 I HA 0.357 4.528 4.170 0.002 0.000 0.291 124 I C -0.489 175.675 176.117 0.077 0.000 1.014 124 I CA -0.934 60.393 61.300 0.045 0.000 1.093 124 I CB 1.746 39.783 38.000 0.062 0.000 1.267 124 I HN 0.663 nan 8.210 nan 0.000 0.431 125 D N 5.503 125.938 120.400 0.057 0.000 2.398 125 D HA 0.131 4.772 4.640 0.002 0.000 0.264 125 D C 0.484 176.654 176.300 -0.216 0.000 1.263 125 D CA -0.377 53.595 54.000 -0.047 0.000 1.037 125 D CB 0.691 41.482 40.800 -0.015 0.000 1.101 125 D HN 0.372 nan 8.370 nan 0.000 0.551 126 K N -1.260 118.863 120.400 -0.461 0.000 2.486 126 K HA -0.047 4.274 4.320 0.002 0.000 0.194 126 K C 0.843 177.352 176.600 -0.152 0.000 1.033 126 K CA 0.609 56.689 56.287 -0.344 0.000 1.004 126 K CB 0.000 32.219 32.500 -0.468 0.000 0.798 126 K HN 0.294 nan 8.250 nan 0.000 0.495 127 Q N -0.478 119.255 119.800 -0.111 0.000 2.219 127 Q HA 0.155 4.496 4.340 0.002 0.000 0.209 127 Q C 0.507 176.494 176.000 -0.021 0.000 0.854 127 Q CA 0.220 55.991 55.803 -0.052 0.000 0.960 127 Q CB 1.136 29.852 28.738 -0.038 0.000 1.116 127 Q HN 0.421 nan 8.270 nan 0.000 0.500 128 G N -0.176 108.616 108.800 -0.014 0.000 2.198 128 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 128 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 128 G C -0.143 174.785 174.900 0.046 0.000 1.025 128 G CA 0.343 45.456 45.100 0.022 0.000 0.769 128 G HN 0.214 nan 8.290 nan 0.000 0.507 129 V N 0.367 120.308 119.914 0.044 0.000 2.427 129 V HA 0.518 4.639 4.120 0.002 0.000 0.286 129 V C 1.037 177.184 176.094 0.088 0.000 1.034 129 V CA -0.949 61.392 62.300 0.069 0.000 0.893 129 V CB 1.898 33.756 31.823 0.059 0.000 0.982 129 V HN 0.215 nan 8.190 nan 0.000 0.452 130 V N 5.327 125.314 119.914 0.121 0.000 2.521 130 V HA 0.093 4.214 4.120 0.002 0.000 0.286 130 V C 0.947 177.108 176.094 0.111 0.000 1.034 130 V CA 0.065 62.435 62.300 0.117 0.000 1.045 130 V CB 1.160 33.082 31.823 0.165 0.000 0.974 130 V HN 0.947 nan 8.190 nan 0.000 0.480 131 Q N 3.033 122.871 119.800 0.063 0.000 2.396 131 Q HA 0.144 4.485 4.340 0.002 0.000 0.220 131 Q C 0.299 176.400 176.000 0.167 0.000 0.900 131 Q CA 0.648 56.513 55.803 0.104 0.000 0.925 131 Q CB 0.465 29.262 28.738 0.099 0.000 1.065 131 Q HN 1.078 nan 8.270 nan 0.000 0.535 132 H N -2.409 116.740 119.070 0.131 0.000 3.042 132 H HA 0.633 5.190 4.556 0.002 0.000 0.346 132 H C -1.913 173.487 175.328 0.119 0.000 1.294 132 H CA -1.048 55.076 56.048 0.127 0.000 1.141 132 H CB 0.521 30.350 29.762 0.112 0.000 1.872 132 H HN -0.032 nan 8.280 nan 0.000 0.541 133 L N 2.286 123.767 121.223 0.430 0.000 2.376 133 L HA 0.591 4.932 4.340 0.002 0.000 0.275 133 L C -1.850 175.201 176.870 0.302 0.000 0.987 133 L CA -0.979 54.062 54.840 0.334 0.000 0.828 133 L CB 1.224 43.377 42.059 0.157 0.000 1.249 133 L HN 0.607 nan 8.230 nan 0.000 0.409 134 L N 6.156 127.566 121.223 0.313 0.000 2.313 134 L HA 0.754 5.095 4.340 0.002 0.000 0.283 134 L C -0.311 176.629 176.870 0.116 0.000 1.013 134 L CA -0.330 54.625 54.840 0.191 0.000 0.816 134 L CB 1.901 44.108 42.059 0.247 0.000 1.236 134 L HN 0.478 nan 8.230 nan 0.000 0.419 135 V N 0.841 120.795 119.914 0.065 0.000 3.156 135 V HA 0.723 4.845 4.120 0.002 0.000 0.310 135 V C 0.468 176.563 176.094 0.002 0.000 1.234 135 V CA -0.960 61.344 62.300 0.007 0.000 1.065 135 V CB 1.548 33.379 31.823 0.013 0.000 1.088 135 V HN 0.810 nan 8.190 nan 0.000 0.451 136 N N 0.607 119.292 118.700 -0.026 0.000 1.156 136 N HA -0.349 4.392 4.740 0.002 0.000 0.125 136 N C 0.987 176.495 175.510 -0.003 0.000 0.726 136 N CA 2.375 55.412 53.050 -0.022 0.000 0.887 136 N CB -1.046 37.434 38.487 -0.012 0.000 1.163 136 N HN 0.982 nan 8.380 nan 0.000 0.564 137 N N 1.056 119.761 118.700 0.009 0.000 2.609 137 N HA 0.042 4.783 4.740 0.002 0.000 0.190 137 N C 1.218 176.753 175.510 0.042 0.000 1.157 137 N CA 0.175 53.237 53.050 0.021 0.000 0.918 137 N CB -0.003 38.494 38.487 0.016 0.000 0.978 137 N HN 0.299 nan 8.380 nan 0.000 0.448 138 L N -0.504 120.752 121.223 0.055 0.000 2.664 138 L HA 0.275 4.617 4.340 0.002 0.000 0.233 138 L C 0.561 177.544 176.870 0.189 0.000 1.113 138 L CA -0.171 54.723 54.840 0.091 0.000 0.896 138 L CB 0.386 42.486 42.059 0.068 0.000 1.163 138 L HN 0.025 nan 8.230 nan 0.000 0.497 139 A N 1.325 124.213 122.820 0.113 0.000 3.245 139 A HA 0.586 4.907 4.320 0.002 0.000 0.282 139 A C -0.225 177.396 177.584 0.062 0.000 1.417 139 A CA -0.174 51.865 52.037 0.004 0.000 1.149 139 A CB -0.384 18.457 19.000 -0.265 0.000 1.155 139 A HN 0.196 nan 8.150 nan 0.000 0.602 140 L N -0.918 120.499 121.223 0.324 0.000 2.333 140 L HA 0.525 4.866 4.340 0.002 0.000 0.263 140 L C 1.654 178.689 176.870 0.275 0.000 1.014 140 L CA -0.862 54.108 54.840 0.215 0.000 0.820 140 L CB 1.832 43.959 42.059 0.113 0.000 1.352 140 L HN 0.467 nan 8.230 nan 0.000 0.421 141 G N -0.304 108.590 108.800 0.157 0.000 2.462 141 G HA2 -0.197 3.765 3.960 0.002 0.000 0.220 141 G HA3 -0.197 3.765 3.960 0.002 0.000 0.220 141 G C 1.367 176.280 174.900 0.022 0.000 1.121 141 G CA 0.358 45.505 45.100 0.079 0.000 0.758 141 G HN 0.607 nan 8.290 nan 0.000 0.559 142 R N 0.334 120.854 120.500 0.034 0.000 2.341 142 R HA 0.039 4.380 4.340 0.002 0.000 0.213 142 R C 1.792 178.085 176.300 -0.012 0.000 1.082 142 R CA 0.684 56.788 56.100 0.006 0.000 1.017 142 R CB -0.056 30.254 30.300 0.018 0.000 0.860 142 R HN 0.298 nan 8.270 nan 0.000 0.473 143 S N -0.530 115.165 115.700 -0.007 0.000 2.575 143 S HA 0.029 4.500 4.470 0.002 0.000 0.215 143 S C 1.588 176.087 174.600 -0.169 0.000 0.966 143 S CA -0.106 58.062 58.200 -0.054 0.000 0.911 143 S CB 0.487 63.714 63.200 0.044 0.000 0.780 143 S HN 0.070 nan 8.310 nan 0.000 0.514 144 V N 2.214 122.026 119.914 -0.169 0.000 2.392 144 V HA -0.200 3.921 4.120 0.002 0.000 0.249 144 V C 2.024 178.022 176.094 -0.160 0.000 1.059 144 V CA 1.784 63.977 62.300 -0.178 0.000 1.051 144 V CB -0.370 31.387 31.823 -0.110 0.000 0.658 144 V HN 0.472 nan 8.190 nan 0.000 0.455 145 D N -0.670 119.649 120.400 -0.134 0.000 2.162 145 D HA -0.101 4.540 4.640 0.002 0.000 0.203 145 D C 2.212 178.435 176.300 -0.129 0.000 0.967 145 D CA 0.763 54.682 54.000 -0.135 0.000 0.840 145 D CB -0.054 40.683 40.800 -0.106 0.000 0.972 145 D HN 0.442 nan 8.370 nan 0.000 0.482 146 E N 1.076 121.208 120.200 -0.113 0.000 2.085 146 E HA -0.150 4.201 4.350 0.002 0.000 0.194 146 E C 2.468 178.993 176.600 -0.125 0.000 0.994 146 E CA 0.364 56.699 56.400 -0.108 0.000 0.801 146 E CB -0.383 29.262 29.700 -0.092 0.000 0.743 146 E HN 0.417 nan 8.360 nan 0.000 0.453 147 I N 0.878 121.359 120.570 -0.149 0.000 2.127 147 I HA -0.293 3.878 4.170 0.002 0.000 0.241 147 I C 2.498 178.570 176.117 -0.076 0.000 1.075 147 I CA 1.043 62.280 61.300 -0.106 0.000 1.334 147 I CB -0.316 37.597 38.000 -0.144 0.000 1.040 147 I HN 0.037 nan 8.210 nan 0.000 0.405 148 L N 0.012 121.133 121.223 -0.170 0.000 2.127 148 L HA -0.221 4.120 4.340 0.002 0.000 0.211 148 L C 2.677 179.439 176.870 -0.180 0.000 1.089 148 L CA 1.192 55.878 54.840 -0.257 0.000 0.757 148 L CB -0.526 41.313 42.059 -0.367 0.000 0.899 148 L HN 0.199 nan 8.230 nan 0.000 0.434 149 R N 0.173 120.588 120.500 -0.141 0.000 2.090 149 R HA -0.090 4.251 4.340 0.002 0.000 0.228 149 R C 2.272 178.512 176.300 -0.098 0.000 1.110 149 R CA 1.056 57.087 56.100 -0.116 0.000 0.973 149 R CB -0.060 30.181 30.300 -0.099 0.000 0.869 149 R HN 0.267 nan 8.270 nan 0.000 0.440 150 L N 0.090 121.269 121.223 -0.074 0.000 2.044 150 L HA -0.134 4.208 4.340 0.002 0.000 0.205 150 L C 2.276 179.121 176.870 -0.042 0.000 1.075 150 L CA 1.200 56.019 54.840 -0.034 0.000 0.747 150 L CB -0.412 41.664 42.059 0.028 0.000 0.903 150 L HN 0.213 nan 8.230 nan 0.000 0.435 151 I N 0.030 120.575 120.570 -0.040 0.000 2.194 151 I HA -0.346 3.825 4.170 0.002 0.000 0.246 151 I C 2.082 178.104 176.117 -0.158 0.000 1.093 151 I CA 1.359 62.590 61.300 -0.116 0.000 1.355 151 I CB -0.546 37.372 38.000 -0.136 0.000 1.046 151 I HN 0.295 nan 8.210 nan 0.000 0.413 152 D N 1.028 121.340 120.400 -0.148 0.000 2.117 152 D HA -0.115 4.526 4.640 0.002 0.000 0.198 152 D C 2.308 178.541 176.300 -0.112 0.000 0.982 152 D CA 1.623 55.547 54.000 -0.126 0.000 0.828 152 D CB -0.198 40.531 40.800 -0.118 0.000 0.967 152 D HN 0.373 nan 8.370 nan 0.000 0.464 153 A N 0.824 123.545 122.820 -0.165 0.000 1.902 153 A HA -0.134 4.187 4.320 0.002 0.000 0.217 153 A C 2.150 179.416 177.584 -0.530 0.000 1.181 153 A CA 1.057 52.904 52.037 -0.317 0.000 0.623 153 A CB -0.750 18.070 19.000 -0.300 0.000 0.818 153 A HN 0.247 nan 8.150 nan 0.000 0.443 154 L N 0.135 121.180 121.223 -0.297 0.000 1.989 154 L HA -0.243 4.098 4.340 0.002 0.000 0.211 154 L C 2.444 179.286 176.870 -0.046 0.000 1.071 154 L CA 2.590 57.340 54.840 -0.150 0.000 0.749 154 L CB -0.934 41.119 42.059 -0.010 0.000 0.890 154 L HN 0.535 nan 8.230 nan 0.000 0.431 155 Q N -1.694 118.065 119.800 -0.068 0.000 2.226 155 Q HA -0.267 4.075 4.340 0.002 0.000 0.204 155 Q C 2.118 178.142 176.000 0.039 0.000 0.975 155 Q CA 1.662 57.454 55.803 -0.019 0.000 0.866 155 Q CB -0.356 28.311 28.738 -0.118 0.000 0.915 155 Q HN 0.691 nan 8.270 nan 0.000 0.440 156 H N -0.170 118.889 119.070 -0.019 0.000 2.395 156 H HA -0.032 4.525 4.556 0.002 0.000 0.299 156 H C 1.510 176.980 175.328 0.237 0.000 1.070 156 H CA 1.519 57.638 56.048 0.118 0.000 1.356 156 H CB 0.172 30.019 29.762 0.142 0.000 1.401 156 H HN 0.371 nan 8.280 nan 0.000 0.524 157 H N -0.404 118.745 119.070 0.132 0.000 2.389 157 H HA -0.056 4.501 4.556 0.002 0.000 0.299 157 H C 1.790 177.123 175.328 0.009 0.000 1.081 157 H CA 0.915 57.012 56.048 0.082 0.000 1.345 157 H CB 0.336 30.159 29.762 0.100 0.000 1.393 157 H HN 0.548 nan 8.280 nan 0.000 0.520 158 E N 0.831 121.105 120.200 0.123 0.000 2.150 158 E HA -0.115 4.236 4.350 0.002 0.000 0.193 158 E C 2.045 178.600 176.600 -0.075 0.000 0.985 158 E CA 0.430 56.857 56.400 0.045 0.000 0.814 158 E CB 0.213 29.957 29.700 0.075 0.000 0.752 158 E HN 0.270 nan 8.360 nan 0.000 0.466 159 K N 0.148 120.425 120.400 -0.205 0.000 2.007 159 K HA -0.080 4.241 4.320 0.002 0.000 0.206 159 K C 1.502 177.716 176.600 -0.643 0.000 1.047 159 K CA 1.220 57.195 56.287 -0.520 0.000 0.937 159 K CB 0.069 32.069 32.500 -0.834 0.000 0.718 159 K HN 0.201 nan 8.250 nan 0.000 0.438 160 Y N -0.504 119.711 120.300 -0.142 0.000 2.444 160 Y HA 0.246 4.798 4.550 0.002 0.000 0.249 160 Y C 1.016 176.885 175.900 -0.053 0.000 1.134 160 Y CA 0.176 58.208 58.100 -0.114 0.000 1.261 160 Y CB 0.436 38.781 38.460 -0.192 0.000 1.143 160 Y HN 0.248 nan 8.280 nan 0.000 0.523 161 G N 0.801 109.643 108.800 0.070 0.000 2.855 161 G HA2 -0.255 3.706 3.960 0.002 0.000 0.352 161 G HA3 -0.255 3.706 3.960 0.002 0.000 0.352 161 G C -0.793 174.111 174.900 0.006 0.000 1.415 161 G CA -0.338 44.783 45.100 0.036 0.000 0.871 161 G HN 0.186 nan 8.290 nan 0.000 0.543 162 D N -1.627 118.749 120.400 -0.041 0.000 2.398 162 D HA 0.555 5.196 4.640 0.002 0.000 0.247 162 D C 0.128 176.409 176.300 -0.032 0.000 1.227 162 D CA 0.361 54.313 54.000 -0.080 0.000 0.980 162 D CB 1.577 42.321 40.800 -0.093 0.000 1.106 162 D HN 0.885 nan 8.370 nan 0.000 0.493 163 V N 1.274 121.166 119.914 -0.038 0.000 2.588 163 V HA 0.294 4.415 4.120 0.002 0.000 0.304 163 V C -0.526 175.554 176.094 -0.024 0.000 1.042 163 V CA -0.771 61.521 62.300 -0.013 0.000 0.877 163 V CB 1.348 33.170 31.823 -0.000 0.000 0.996 163 V HN 0.749 nan 8.190 nan 0.000 0.425 164 C N 7.449 126.747 119.300 -0.003 0.000 2.644 164 C HA 0.273 4.734 4.460 0.002 0.000 0.417 164 C C -0.549 174.453 174.990 0.019 0.000 1.304 164 C CA -0.541 58.477 59.018 0.000 0.000 2.035 164 C CB 0.312 28.091 27.740 0.065 0.000 2.673 164 C HN 0.856 nan 8.230 nan 0.000 0.602 165 P HA -0.024 nan 4.420 nan 0.000 0.224 165 P C 0.508 177.859 177.300 0.084 0.000 1.142 165 P CA 1.400 64.521 63.100 0.035 0.000 0.778 165 P CB -0.138 31.576 31.700 0.024 0.000 0.764 166 A N 0.475 123.364 122.820 0.114 0.000 1.565 166 A HA -0.223 4.098 4.320 0.002 0.000 0.204 166 A C 1.049 178.696 177.584 0.106 0.000 1.246 166 A CA 1.127 53.228 52.037 0.106 0.000 0.672 166 A CB -1.855 17.183 19.000 0.063 0.000 1.156 166 A HN 0.435 nan 8.150 nan 0.000 0.201 167 N N -1.213 117.564 118.700 0.129 0.000 2.466 167 N HA -0.125 4.616 4.740 0.002 0.000 0.222 167 N C -0.214 175.369 175.510 0.122 0.000 1.658 167 N CA 0.883 53.992 53.050 0.097 0.000 3.285 167 N CB -0.921 37.622 38.487 0.093 0.000 1.509 167 N HN 0.999 nan 8.380 nan 0.000 1.131 168 W N 3.427 124.729 121.300 0.003 0.000 2.381 168 W HA 0.609 5.270 4.660 0.002 0.000 0.329 168 W C -0.332 176.189 176.519 0.003 0.000 1.157 168 W CA 0.451 57.798 57.345 0.003 0.000 1.240 168 W CB 0.660 30.121 29.460 0.003 0.000 1.199 168 W HN -0.033 nan 8.180 nan 0.000 0.579 169 Q N 3.625 122.781 119.800 -1.073 0.000 2.435 169 Q HA 0.206 4.547 4.340 0.002 0.000 0.282 169 Q C 0.118 175.309 176.000 -1.348 0.000 1.020 169 Q CA -1.002 54.243 55.803 -0.931 0.000 0.820 169 Q CB 2.961 31.452 28.738 -0.411 0.000 1.436 169 Q HN 0.452 nan 8.270 nan 0.000 0.395 170 K N 0.492 120.400 120.400 -0.819 0.000 2.175 170 K HA 0.303 4.624 4.320 0.002 0.000 0.198 170 K C 0.604 177.008 176.600 -0.327 0.000 1.052 170 K CA 0.760 56.765 56.287 -0.471 0.000 1.053 170 K CB -0.552 31.861 32.500 -0.146 0.000 1.399 170 K HN 0.865 nan 8.250 nan 0.000 0.524 171 G N 0.000 108.697 108.800 -0.171 0.000 5.446 171 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 171 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 171 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925