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 3a3b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKGIVQGAG IIKKISKNDD TQRHGITFPK DILESVEKGT VMLVNGCSLT DATA SEQUENCE VVRISGDVVY FDIDQAINTT TFRELEVGNK VNLEVRPXXX XXXXKGALTG DATA SEQUENCE NIKGVATVDN ITEEEDRLKV YIKIPKDLIE NILSEDHIGI NGVSHSIEEI DATA SEQUENCE SDDIIFINYP KNLSITTNLG TLEKGSDVNV ETLN 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 0.000 176.126 176.300 -0.291 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 F N 0.054 120.010 119.950 0.011 0.000 2.631 2 F HA 0.500 5.029 4.527 0.004 0.000 0.328 2 F C 0.996 176.801 175.800 0.010 0.000 1.067 2 F CA -0.658 57.349 58.000 0.012 0.000 0.969 2 F CB 1.625 40.633 39.000 0.013 0.000 1.332 2 F HN 0.482 nan 8.300 nan 0.000 0.490 3 K N 0.573 121.098 120.400 0.208 0.000 2.243 3 K HA 0.180 4.503 4.320 0.005 0.000 0.201 3 K C 1.007 177.677 176.600 0.116 0.000 1.051 3 K CA 0.704 57.062 56.287 0.117 0.000 0.970 3 K CB -0.009 32.541 32.500 0.084 0.000 0.755 3 K HN 0.954 nan 8.250 nan 0.000 0.465 4 G N 2.224 111.102 108.800 0.129 0.000 2.221 4 G HA2 -0.250 3.712 3.960 0.005 0.000 0.265 4 G HA3 -0.250 3.712 3.960 0.005 0.000 0.265 4 G C -0.079 174.864 174.900 0.071 0.000 1.041 4 G CA -0.002 45.148 45.100 0.082 0.000 0.807 4 G HN 0.244 nan 8.290 nan 0.000 0.502 5 I N 0.606 121.216 120.570 0.067 0.000 2.355 5 I HA 0.300 4.473 4.170 0.005 0.000 0.288 5 I C 0.694 176.821 176.117 0.016 0.000 0.999 5 I CA -1.145 60.182 61.300 0.046 0.000 1.163 5 I CB 1.821 39.855 38.000 0.056 0.000 1.316 5 I HN -0.116 nan 8.210 nan 0.000 0.454 6 V N 7.126 127.026 119.914 -0.023 0.000 2.585 6 V HA -0.008 4.115 4.120 0.005 0.000 0.296 6 V C 1.097 177.167 176.094 -0.041 0.000 1.035 6 V CA 0.333 62.602 62.300 -0.051 0.000 1.084 6 V CB 1.039 32.807 31.823 -0.092 0.000 0.953 6 V HN 0.814 nan 8.190 nan 0.000 0.483 7 Q N 2.965 122.740 119.800 -0.042 0.000 2.269 7 Q HA 0.292 4.635 4.340 0.005 0.000 0.201 7 Q C 0.893 176.856 176.000 -0.062 0.000 0.946 7 Q CA 0.784 56.565 55.803 -0.036 0.000 0.877 7 Q CB 0.618 29.346 28.738 -0.016 0.000 0.963 7 Q HN 0.974 nan 8.270 nan 0.000 0.472 8 G N -0.557 108.184 108.800 -0.099 0.000 2.368 8 G HA2 0.521 4.484 3.960 0.005 0.000 0.293 8 G HA3 0.521 4.484 3.960 0.005 0.000 0.293 8 G C -2.015 172.796 174.900 -0.147 0.000 1.467 8 G CA -0.391 44.643 45.100 -0.111 0.000 0.804 8 G HN 0.071 nan 8.290 nan 0.000 0.535 9 A N -0.435 122.309 122.820 -0.127 0.000 2.276 9 A HA 0.873 5.196 4.320 0.005 0.000 0.316 9 A C 0.686 178.191 177.584 -0.132 0.000 1.229 9 A CA 0.276 52.239 52.037 -0.124 0.000 0.851 9 A CB 0.937 19.885 19.000 -0.086 0.000 1.165 9 A HN 1.853 nan 8.150 nan 0.000 0.513 10 G N 0.845 109.556 108.800 -0.148 0.000 2.477 10 G HA2 0.560 4.523 3.960 0.005 0.000 0.304 10 G HA3 0.560 4.523 3.960 0.005 0.000 0.304 10 G C -0.452 174.453 174.900 0.009 0.000 1.175 10 G CA -0.481 44.577 45.100 -0.069 0.000 0.907 10 G HN 0.563 nan 8.290 nan 0.000 0.509 11 I N 1.303 121.908 120.570 0.058 0.000 2.418 11 I HA 0.242 4.415 4.170 0.005 0.000 0.287 11 I C 0.244 176.402 176.117 0.068 0.000 1.008 11 I CA -0.604 60.724 61.300 0.047 0.000 1.104 11 I CB 1.600 39.618 38.000 0.030 0.000 1.264 11 I HN 0.330 nan 8.210 nan 0.000 0.438 12 I N 5.985 126.598 120.570 0.072 0.000 2.662 12 I HA -0.114 4.058 4.170 0.005 0.000 0.285 12 I C 1.303 177.435 176.117 0.026 0.000 1.161 12 I CA 0.318 61.663 61.300 0.075 0.000 1.415 12 I CB 0.371 38.425 38.000 0.089 0.000 1.385 12 I HN 0.589 nan 8.210 nan 0.000 0.552 13 K N 6.489 126.889 120.400 0.000 0.000 2.262 13 K HA 0.188 4.511 4.320 0.005 0.000 0.200 13 K C 0.257 176.846 176.600 -0.020 0.000 1.058 13 K CA 0.969 57.246 56.287 -0.017 0.000 0.974 13 K CB 0.389 32.864 32.500 -0.042 0.000 0.910 13 K HN 0.520 nan 8.250 nan 0.000 0.484 14 K N 0.294 120.673 120.400 -0.035 0.000 2.498 14 K HA 0.433 4.756 4.320 0.005 0.000 0.254 14 K C -1.453 175.112 176.600 -0.059 0.000 0.933 14 K CA -0.607 55.675 56.287 -0.008 0.000 0.806 14 K CB 1.352 33.899 32.500 0.078 0.000 1.301 14 K HN 0.013 nan 8.250 nan 0.000 0.432 15 I N 2.301 122.815 120.570 -0.092 0.000 2.466 15 I HA 0.264 4.436 4.170 0.005 0.000 0.289 15 I C -0.827 175.258 176.117 -0.054 0.000 1.026 15 I CA -0.812 60.375 61.300 -0.188 0.000 1.078 15 I CB 2.196 40.005 38.000 -0.319 0.000 1.249 15 I HN 0.451 nan 8.210 nan 0.000 0.429 16 S N 5.664 121.365 115.700 0.001 0.000 2.519 16 S HA 0.474 4.946 4.470 0.005 0.000 0.309 16 S C -0.606 174.022 174.600 0.047 0.000 1.100 16 S CA -0.873 57.346 58.200 0.031 0.000 1.059 16 S CB 1.588 64.815 63.200 0.046 0.000 1.008 16 S HN 0.436 nan 8.310 nan 0.000 0.478 17 K N 2.717 123.140 120.400 0.038 0.000 2.265 17 K HA 0.458 4.780 4.320 0.005 0.000 0.267 17 K C -0.841 175.781 176.600 0.037 0.000 0.994 17 K CA -0.709 55.608 56.287 0.049 0.000 0.860 17 K CB 0.785 33.312 32.500 0.045 0.000 1.099 17 K HN 0.288 nan 8.250 nan 0.000 0.448 18 N N 2.914 121.636 118.700 0.038 0.000 2.685 18 N HA 0.083 4.825 4.740 0.005 0.000 0.252 18 N C -1.910 173.615 175.510 0.025 0.000 1.261 18 N CA -0.321 52.745 53.050 0.026 0.000 0.768 18 N CB 0.456 38.953 38.487 0.018 0.000 1.304 18 N HN 0.729 nan 8.380 nan 0.000 0.536 19 D N 2.111 122.526 120.400 0.025 0.000 3.639 19 D HA -0.134 4.509 4.640 0.005 0.000 0.253 19 D C -0.750 175.566 176.300 0.025 0.000 1.049 19 D CA 0.706 54.720 54.000 0.022 0.000 1.059 19 D CB -0.766 40.044 40.800 0.016 0.000 0.953 19 D HN 0.589 nan 8.370 nan 0.000 0.420 20 D N 0.574 120.992 120.400 0.030 0.000 2.733 20 D HA -0.214 4.429 4.640 0.005 0.000 0.232 20 D C -0.501 175.821 176.300 0.036 0.000 1.161 20 D CA 1.743 55.763 54.000 0.034 0.000 0.653 20 D CB -0.530 40.286 40.800 0.028 0.000 1.052 20 D HN 0.427 nan 8.370 nan 0.000 0.424 21 T N 0.258 114.838 114.554 0.043 0.000 2.894 21 T HA 0.489 4.842 4.350 0.005 0.000 0.309 21 T C -0.582 174.161 174.700 0.073 0.000 1.208 21 T CA -0.702 61.426 62.100 0.047 0.000 1.016 21 T CB 2.740 71.628 68.868 0.034 0.000 1.192 21 T HN -0.044 nan 8.240 nan 0.000 0.491 22 Q N 0.911 120.771 119.800 0.100 0.000 2.315 22 Q HA 0.499 4.841 4.340 0.005 0.000 0.273 22 Q C -0.990 175.141 176.000 0.219 0.000 1.053 22 Q CA -0.841 55.066 55.803 0.173 0.000 0.817 22 Q CB 3.149 32.067 28.738 0.300 0.000 1.326 22 Q HN 0.419 nan 8.270 nan 0.000 0.423 23 R N 1.818 122.450 120.500 0.220 0.000 2.229 23 R HA 0.349 4.692 4.340 0.005 0.000 0.332 23 R C -1.238 175.276 176.300 0.357 0.000 0.989 23 R CA -0.412 55.843 56.100 0.259 0.000 0.842 23 R CB 0.523 30.923 30.300 0.167 0.000 1.119 23 R HN 0.575 nan 8.270 nan 0.000 0.456 24 H N 1.798 120.962 119.070 0.158 0.000 2.488 24 H HA 0.333 4.892 4.556 0.004 0.000 0.322 24 H C 0.108 175.509 175.328 0.121 0.000 1.078 24 H CA -0.452 55.684 56.048 0.146 0.000 1.260 24 H CB 2.081 31.916 29.762 0.121 0.000 1.425 24 H HN 0.821 nan 8.280 nan 0.000 0.471 25 G N 3.558 112.355 108.800 -0.006 0.000 2.319 25 G HA2 0.508 4.471 3.960 0.005 0.000 0.308 25 G HA3 0.508 4.471 3.960 0.005 0.000 0.308 25 G C -0.508 174.254 174.900 -0.230 0.000 1.117 25 G CA -0.488 44.240 45.100 -0.620 0.000 0.903 25 G HN 0.590 nan 8.290 nan 0.000 0.436 26 I N 1.881 122.376 120.570 -0.124 0.000 2.436 26 I HA 0.201 4.374 4.170 0.005 0.000 0.289 26 I C 0.168 176.380 176.117 0.159 0.000 1.010 26 I CA -0.653 60.732 61.300 0.140 0.000 1.098 26 I CB 2.292 40.548 38.000 0.427 0.000 1.266 26 I HN 0.260 nan 8.210 nan 0.000 0.434 27 T N 6.187 120.824 114.554 0.138 0.000 2.799 27 T HA 0.262 4.615 4.350 0.005 0.000 0.296 27 T C -0.360 174.541 174.700 0.335 0.000 0.947 27 T CA 0.289 62.483 62.100 0.157 0.000 1.141 27 T CB -0.157 68.759 68.868 0.079 0.000 0.891 27 T HN 0.084 nan 8.240 nan 0.000 0.533 28 F N 4.755 124.711 119.950 0.010 0.000 2.425 28 F HA 0.464 4.993 4.527 0.003 0.000 0.331 28 F C -1.737 174.074 175.800 0.018 0.000 1.085 28 F CA -2.862 55.154 58.000 0.027 0.000 1.028 28 F CB 0.785 39.808 39.000 0.039 0.000 1.177 28 F HN 0.344 nan 8.300 nan 0.000 0.487 29 P HA 0.073 nan 4.420 nan 0.000 0.270 29 P C 0.551 177.922 177.300 0.118 0.000 1.223 29 P CA -0.274 62.871 63.100 0.077 0.000 0.785 29 P CB 0.836 32.541 31.700 0.007 0.000 0.923 30 K N 1.327 121.776 120.400 0.081 0.000 2.057 30 K HA -0.189 4.134 4.320 0.005 0.000 0.207 30 K C 1.325 177.975 176.600 0.083 0.000 1.049 30 K CA 1.993 58.328 56.287 0.080 0.000 0.931 30 K CB -0.342 32.189 32.500 0.052 0.000 0.714 30 K HN 0.519 nan 8.250 nan 0.000 0.440 31 D N 0.872 121.311 120.400 0.064 0.000 2.097 31 D HA -0.216 4.427 4.640 0.005 0.000 0.195 31 D C 1.978 178.330 176.300 0.087 0.000 0.989 31 D CA 1.383 55.418 54.000 0.060 0.000 0.827 31 D CB -0.645 40.178 40.800 0.038 0.000 0.966 31 D HN 0.356 nan 8.370 nan 0.000 0.456 32 I N -0.203 120.426 120.570 0.099 0.000 2.226 32 I HA -0.194 3.979 4.170 0.005 0.000 0.245 32 I C 2.520 178.813 176.117 0.294 0.000 1.100 32 I CA 0.506 61.895 61.300 0.148 0.000 1.374 32 I CB -0.248 37.767 38.000 0.026 0.000 1.057 32 I HN -0.001 nan 8.210 nan 0.000 0.413 33 L N 0.935 122.358 121.223 0.334 0.000 2.043 33 L HA -0.248 4.095 4.340 0.005 0.000 0.212 33 L C 2.399 179.345 176.870 0.127 0.000 1.075 33 L CA 1.982 56.975 54.840 0.255 0.000 0.752 33 L CB -0.626 41.537 42.059 0.174 0.000 0.891 33 L HN 0.172 nan 8.230 nan 0.000 0.432 34 E N -0.622 119.640 120.200 0.103 0.000 2.338 34 E HA -0.094 4.259 4.350 0.005 0.000 0.197 34 E C 2.208 178.850 176.600 0.069 0.000 1.007 34 E CA 1.033 57.473 56.400 0.067 0.000 0.849 34 E CB -0.254 29.478 29.700 0.054 0.000 0.774 34 E HN 0.739 nan 8.360 nan 0.000 0.506 35 S N -0.476 115.283 115.700 0.099 0.000 2.575 35 S HA 0.097 4.570 4.470 0.005 0.000 0.215 35 S C 0.887 175.550 174.600 0.105 0.000 0.966 35 S CA -0.094 58.162 58.200 0.094 0.000 0.911 35 S CB -0.251 63.008 63.200 0.098 0.000 0.780 35 S HN 0.026 nan 8.310 nan 0.000 0.514 36 V N -0.656 119.323 119.914 0.109 0.000 3.046 36 V HA 0.911 5.034 4.120 0.005 0.000 0.316 36 V C -0.969 175.138 176.094 0.023 0.000 1.104 36 V CA -1.081 61.274 62.300 0.091 0.000 1.006 36 V CB 1.754 33.661 31.823 0.140 0.000 1.058 36 V HN 0.551 nan 8.190 nan 0.000 0.440 37 E N 0.502 120.704 120.200 0.004 0.000 2.458 37 E HA 0.482 4.835 4.350 0.005 0.000 0.278 37 E C -1.375 175.196 176.600 -0.049 0.000 1.004 37 E CA -1.284 55.101 56.400 -0.026 0.000 0.823 37 E CB 1.697 31.392 29.700 -0.008 0.000 1.396 37 E HN 0.582 nan 8.360 nan 0.000 0.463 38 K N 0.093 120.456 120.400 -0.062 0.000 2.530 38 K HA 0.139 4.461 4.320 0.005 0.000 0.280 38 K C 0.722 177.301 176.600 -0.034 0.000 1.004 38 K CA 1.745 57.991 56.287 -0.068 0.000 1.071 38 K CB 0.208 32.672 32.500 -0.060 0.000 0.876 38 K HN 0.881 nan 8.250 nan 0.000 0.487 39 G N 2.332 111.115 108.800 -0.028 0.000 2.194 39 G HA2 -0.241 3.722 3.960 0.005 0.000 0.236 39 G HA3 -0.241 3.722 3.960 0.005 0.000 0.236 39 G C 0.270 175.194 174.900 0.040 0.000 0.987 39 G CA 0.048 45.151 45.100 0.006 0.000 0.635 39 G HN 0.580 nan 8.290 nan 0.000 0.520 40 T N 1.355 115.938 114.554 0.047 0.000 2.888 40 T HA 0.434 4.787 4.350 0.005 0.000 0.301 40 T C 0.533 175.331 174.700 0.163 0.000 1.001 40 T CA 0.223 62.384 62.100 0.103 0.000 1.147 40 T CB 1.892 70.831 68.868 0.119 0.000 0.931 40 T HN 0.465 nan 8.240 nan 0.000 0.541 41 V N 6.695 126.718 119.914 0.182 0.000 2.364 41 V HA 0.532 4.654 4.120 0.005 0.000 0.272 41 V C 0.261 176.551 176.094 0.327 0.000 1.036 41 V CA -0.447 61.991 62.300 0.230 0.000 0.880 41 V CB 0.360 32.301 31.823 0.197 0.000 0.991 41 V HN 0.897 nan 8.190 nan 0.000 0.460 42 M N 4.628 124.403 119.600 0.292 0.000 2.744 42 M HA 0.727 5.210 4.480 0.005 0.000 0.283 42 M C -1.749 174.497 176.300 -0.090 0.000 1.275 42 M CA -0.954 54.503 55.300 0.261 0.000 0.796 42 M CB 2.351 35.140 32.600 0.314 0.000 1.739 42 M HN 0.194 nan 8.290 nan 0.000 0.454 43 L N 2.062 123.102 121.223 -0.306 0.000 2.275 43 L HA 0.672 5.015 4.340 0.005 0.000 0.288 43 L C -1.127 175.600 176.870 -0.238 0.000 1.046 43 L CA -1.041 53.551 54.840 -0.415 0.000 0.805 43 L CB 1.727 43.408 42.059 -0.630 0.000 1.193 43 L HN 0.498 nan 8.230 nan 0.000 0.426 44 V N 3.226 123.014 119.914 -0.209 0.000 2.444 44 V HA 0.272 4.395 4.120 0.005 0.000 0.294 44 V C 0.119 176.186 176.094 -0.044 0.000 1.022 44 V CA -0.777 61.439 62.300 -0.140 0.000 0.850 44 V CB 1.363 33.051 31.823 -0.224 0.000 0.992 44 V HN 0.846 nan 8.190 nan 0.000 0.426 45 N N 3.993 122.620 118.700 -0.122 0.000 2.701 45 N HA -0.233 4.510 4.740 0.005 0.000 0.250 45 N C 1.268 176.680 175.510 -0.162 0.000 1.046 45 N CA 1.662 54.605 53.050 -0.179 0.000 0.733 45 N CB -0.937 37.365 38.487 -0.308 0.000 0.973 45 N HN 1.546 nan 8.380 nan 0.000 0.541 46 G N -1.829 106.877 108.800 -0.157 0.000 2.179 46 G HA2 -0.339 3.624 3.960 0.005 0.000 0.260 46 G HA3 -0.339 3.624 3.960 0.005 0.000 0.260 46 G C 0.366 175.171 174.900 -0.158 0.000 0.977 46 G CA 0.488 45.491 45.100 -0.161 0.000 0.641 46 G HN 0.866 nan 8.290 nan 0.000 0.533 47 C N 1.816 121.048 119.300 -0.113 0.000 2.319 47 C HA 0.757 5.219 4.460 0.005 0.000 0.335 47 C C 1.091 176.010 174.990 -0.118 0.000 1.274 47 C CA 0.007 58.994 59.018 -0.052 0.000 1.806 47 C CB 0.550 28.366 27.740 0.126 0.000 2.329 47 C HN 0.544 nan 8.230 nan 0.000 0.524 48 S N 5.745 121.378 115.700 -0.111 0.000 2.498 48 S HA 0.470 4.943 4.470 0.005 0.000 0.281 48 S C -0.386 174.190 174.600 -0.040 0.000 1.265 48 S CA 0.076 58.228 58.200 -0.081 0.000 1.071 48 S CB -0.094 63.112 63.200 0.010 0.000 0.894 48 S HN 0.653 nan 8.310 nan 0.000 0.491 49 L N 2.487 123.691 121.223 -0.032 0.000 2.424 49 L HA 0.511 4.853 4.340 0.005 0.000 0.258 49 L C -0.293 176.720 176.870 0.238 0.000 0.995 49 L CA -0.839 54.014 54.840 0.022 0.000 0.821 49 L CB 2.511 44.444 42.059 -0.209 0.000 1.383 49 L HN 0.390 nan 8.230 nan 0.000 0.410 50 T N 0.984 115.707 114.554 0.282 0.000 2.771 50 T HA 0.357 4.710 4.350 0.005 0.000 0.281 50 T C -0.103 174.697 174.700 0.167 0.000 0.982 50 T CA -0.459 61.778 62.100 0.228 0.000 0.978 50 T CB 1.715 70.649 68.868 0.109 0.000 0.930 50 T HN 0.191 nan 8.240 nan 0.000 0.447 51 V N 4.840 124.755 119.914 0.002 0.000 2.450 51 V HA 0.014 4.137 4.120 0.005 0.000 0.281 51 V C 1.605 177.566 176.094 -0.222 0.000 1.019 51 V CA 0.262 62.330 62.300 -0.387 0.000 1.062 51 V CB 0.376 32.011 31.823 -0.313 0.000 0.979 51 V HN 0.899 nan 8.190 nan 0.000 0.477 52 V N 3.066 122.835 119.914 -0.242 0.000 3.307 52 V HA 0.366 4.489 4.120 0.005 0.000 0.253 52 V C 0.659 176.674 176.094 -0.131 0.000 1.149 52 V CA 0.739 62.962 62.300 -0.129 0.000 1.112 52 V CB -0.451 31.323 31.823 -0.082 0.000 0.777 52 V HN 0.975 nan 8.190 nan 0.000 0.464 53 R N -0.428 119.984 120.500 -0.147 0.000 2.741 53 R HA 0.685 5.027 4.340 0.005 0.000 0.276 53 R C -2.053 174.223 176.300 -0.040 0.000 1.028 53 R CA -0.949 55.087 56.100 -0.107 0.000 0.865 53 R CB 1.160 31.375 30.300 -0.143 0.000 1.268 53 R HN 0.152 nan 8.270 nan 0.000 0.475 54 I N 0.756 121.306 120.570 -0.033 0.000 2.569 54 I HA 0.382 4.554 4.170 0.005 0.000 0.290 54 I C -0.950 175.178 176.117 0.019 0.000 1.088 54 I CA -0.873 60.408 61.300 -0.033 0.000 1.047 54 I CB 2.421 40.352 38.000 -0.114 0.000 1.237 54 I HN 0.683 nan 8.210 nan 0.000 0.421 55 S N 4.072 119.815 115.700 0.072 0.000 2.779 55 S HA 0.738 5.211 4.470 0.005 0.000 0.293 55 S C 0.179 174.795 174.600 0.027 0.000 1.150 55 S CA 0.387 58.622 58.200 0.059 0.000 1.057 55 S CB 0.905 64.177 63.200 0.120 0.000 1.021 55 S HN 1.187 nan 8.310 nan 0.000 0.485 56 G N 5.105 113.907 108.800 0.003 0.000 2.556 56 G HA2 -0.317 3.646 3.960 0.005 0.000 0.283 56 G HA3 -0.317 3.646 3.960 0.005 0.000 0.283 56 G C 0.182 175.071 174.900 -0.017 0.000 1.177 56 G CA 0.691 45.790 45.100 -0.001 0.000 0.978 56 G HN 0.951 nan 8.290 nan 0.000 0.554 57 D N 0.385 120.780 120.400 -0.008 0.000 2.328 57 D HA 0.274 4.917 4.640 0.005 0.000 0.226 57 D C 0.889 177.160 176.300 -0.049 0.000 1.066 57 D CA 0.518 54.515 54.000 -0.004 0.000 0.861 57 D CB -0.003 40.821 40.800 0.040 0.000 0.912 57 D HN 0.556 nan 8.370 nan 0.000 0.521 58 V N 1.065 120.919 119.914 -0.099 0.000 2.383 58 V HA 0.300 4.422 4.120 0.005 0.000 0.275 58 V C 0.093 175.975 176.094 -0.353 0.000 1.036 58 V CA -0.887 61.283 62.300 -0.218 0.000 0.889 58 V CB 1.713 33.402 31.823 -0.224 0.000 0.985 58 V HN -0.052 nan 8.190 nan 0.000 0.459 59 V N 5.881 125.486 119.914 -0.515 0.000 2.417 59 V HA 0.492 4.615 4.120 0.005 0.000 0.291 59 V C -0.819 174.932 176.094 -0.572 0.000 1.024 59 V CA -0.731 61.193 62.300 -0.628 0.000 0.861 59 V CB 1.447 32.558 31.823 -1.187 0.000 0.985 59 V HN 0.724 nan 8.190 nan 0.000 0.436 60 Y N 3.922 123.929 120.300 -0.489 0.000 2.420 60 Y HA 0.752 5.303 4.550 0.003 0.000 0.334 60 Y C -0.403 175.124 175.900 -0.623 0.000 1.094 60 Y CA -0.598 57.309 58.100 -0.322 0.000 1.126 60 Y CB 1.896 40.248 38.460 -0.180 0.000 1.217 60 Y HN 0.508 nan 8.280 nan 0.000 0.462 61 F N 0.787 120.806 119.950 0.114 0.000 2.578 61 F HA 0.328 4.858 4.527 0.005 0.000 0.311 61 F C -0.757 175.036 175.800 -0.011 0.000 1.094 61 F CA -1.240 56.758 58.000 -0.003 0.000 0.923 61 F CB 1.648 40.581 39.000 -0.113 0.000 1.230 61 F HN 0.345 nan 8.300 nan 0.000 0.450 62 D N 3.403 123.881 120.400 0.131 0.000 2.280 62 D HA 0.351 4.994 4.640 0.005 0.000 0.236 62 D C -0.439 175.850 176.300 -0.018 0.000 1.082 62 D CA -0.096 53.941 54.000 0.061 0.000 0.834 62 D CB 1.752 42.573 40.800 0.036 0.000 1.100 62 D HN 0.147 nan 8.370 nan 0.000 0.486 63 I N 3.332 123.858 120.570 -0.073 0.000 2.297 63 I HA 0.139 4.312 4.170 0.005 0.000 0.291 63 I C 0.596 176.687 176.117 -0.043 0.000 1.033 63 I CA -0.364 60.839 61.300 -0.161 0.000 1.253 63 I CB 0.768 38.585 38.000 -0.305 0.000 1.396 63 I HN 0.346 nan 8.210 nan 0.000 0.476 64 D N 3.697 124.081 120.400 -0.026 0.000 3.018 64 D HA -0.080 4.563 4.640 0.005 0.000 0.198 64 D C 1.358 177.663 176.300 0.008 0.000 1.474 64 D CA -0.122 53.880 54.000 0.003 0.000 1.429 64 D CB -0.242 40.563 40.800 0.009 0.000 1.289 64 D HN 0.364 nan 8.370 nan 0.000 0.310 65 Q N 0.647 120.451 119.800 0.006 0.000 2.152 65 Q HA -0.143 4.199 4.340 0.005 0.000 0.206 65 Q C 1.604 177.615 176.000 0.018 0.000 0.985 65 Q CA 2.110 57.920 55.803 0.012 0.000 0.863 65 Q CB -0.223 28.523 28.738 0.012 0.000 0.904 65 Q HN 0.385 nan 8.270 nan 0.000 0.422 66 A N -0.224 122.605 122.820 0.015 0.000 2.251 66 A HA 0.046 4.369 4.320 0.005 0.000 0.209 66 A C 1.672 179.299 177.584 0.070 0.000 1.187 66 A CA -0.002 52.062 52.037 0.044 0.000 0.823 66 A CB -0.175 18.859 19.000 0.056 0.000 0.846 66 A HN 0.483 nan 8.150 nan 0.000 0.486 67 I N 0.516 121.116 120.570 0.051 0.000 2.454 67 I HA -0.224 3.948 4.170 0.005 0.000 0.254 67 I C 1.275 177.433 176.117 0.068 0.000 1.156 67 I CA 1.680 63.021 61.300 0.069 0.000 1.433 67 I CB -0.231 37.800 38.000 0.052 0.000 1.082 67 I HN 0.411 nan 8.210 nan 0.000 0.432 68 N N -1.606 117.124 118.700 0.050 0.000 2.236 68 N HA 0.070 4.813 4.740 0.005 0.000 0.196 68 N C 0.415 175.944 175.510 0.032 0.000 1.114 68 N CA 0.805 53.878 53.050 0.039 0.000 0.859 68 N CB 0.381 38.886 38.487 0.030 0.000 0.982 68 N HN 0.369 nan 8.380 nan 0.000 0.493 69 T N -2.777 111.799 114.554 0.037 0.000 3.275 69 T HA 0.179 4.532 4.350 0.005 0.000 0.298 69 T C 0.200 174.911 174.700 0.019 0.000 0.988 69 T CA -0.409 61.706 62.100 0.025 0.000 0.936 69 T CB -0.041 68.841 68.868 0.025 0.000 1.159 69 T HN 0.062 nan 8.240 nan 0.000 0.519 70 T N -2.019 112.551 114.554 0.027 0.000 2.816 70 T HA 0.471 4.824 4.350 0.005 0.000 0.299 70 T C 1.045 175.706 174.700 -0.064 0.000 1.230 70 T CA 0.019 62.108 62.100 -0.018 0.000 1.007 70 T CB 1.416 70.332 68.868 0.079 0.000 1.289 70 T HN 0.024 nan 8.240 nan 0.000 0.508 71 T N -1.206 113.218 114.554 -0.216 0.000 3.118 71 T HA 0.097 4.450 4.350 0.005 0.000 0.260 71 T C 1.337 175.933 174.700 -0.173 0.000 1.139 71 T CA 0.261 62.240 62.100 -0.203 0.000 1.085 71 T CB -0.874 67.840 68.868 -0.256 0.000 0.934 71 T HN 0.460 nan 8.240 nan 0.000 0.518 72 F N 2.250 122.172 119.950 -0.047 0.000 2.115 72 F HA -0.035 4.495 4.527 0.004 0.000 0.300 72 F C 2.712 178.560 175.800 0.078 0.000 1.092 72 F CA 1.149 59.116 58.000 -0.055 0.000 1.245 72 F CB -0.561 38.293 39.000 -0.243 0.000 0.995 72 F HN 0.112 nan 8.300 nan 0.000 0.481 73 R N -0.029 120.599 120.500 0.212 0.000 2.139 73 R HA -0.177 4.166 4.340 0.005 0.000 0.243 73 R C 1.687 178.066 176.300 0.132 0.000 1.145 73 R CA 1.640 57.840 56.100 0.166 0.000 0.976 73 R CB -0.335 30.025 30.300 0.100 0.000 0.866 73 R HN 0.425 nan 8.270 nan 0.000 0.449 74 E N -0.242 120.014 120.200 0.095 0.000 2.476 74 E HA 0.113 4.466 4.350 0.005 0.000 0.199 74 E C -0.032 176.602 176.600 0.058 0.000 1.021 74 E CA -0.218 56.217 56.400 0.057 0.000 0.907 74 E CB 0.444 30.157 29.700 0.021 0.000 0.974 74 E HN 0.219 nan 8.360 nan 0.000 0.489 75 L N 1.863 123.145 121.223 0.099 0.000 2.473 75 L HA 0.137 4.480 4.340 0.005 0.000 0.268 75 L C 0.565 177.484 176.870 0.082 0.000 1.215 75 L CA 0.560 55.460 54.840 0.100 0.000 0.823 75 L CB 0.322 42.484 42.059 0.171 0.000 1.099 75 L HN -0.013 nan 8.230 nan 0.000 0.483 76 E N 0.500 120.728 120.200 0.047 0.000 2.369 76 E HA 0.344 4.696 4.350 0.005 0.000 0.270 76 E C -1.131 175.474 176.600 0.008 0.000 0.909 76 E CA -1.053 55.357 56.400 0.016 0.000 0.775 76 E CB 2.522 32.228 29.700 0.011 0.000 1.270 76 E HN 0.166 nan 8.360 nan 0.000 0.445 77 V N 1.460 121.367 119.914 -0.011 0.000 2.644 77 V HA 0.061 4.184 4.120 0.005 0.000 0.305 77 V C 1.393 177.490 176.094 0.004 0.000 1.053 77 V CA 2.268 64.563 62.300 -0.007 0.000 1.186 77 V CB 0.197 32.013 31.823 -0.012 0.000 0.895 77 V HN 1.110 nan 8.190 nan 0.000 0.490 78 G N 4.024 112.830 108.800 0.010 0.000 2.234 78 G HA2 -0.232 3.731 3.960 0.005 0.000 0.235 78 G HA3 -0.232 3.731 3.960 0.005 0.000 0.235 78 G C 0.230 175.136 174.900 0.010 0.000 0.997 78 G CA 0.041 45.146 45.100 0.009 0.000 0.623 78 G HN 0.650 nan 8.290 nan 0.000 0.514 79 N N 1.394 120.103 118.700 0.016 0.000 2.492 79 N HA 0.376 5.119 4.740 0.005 0.000 0.260 79 N C 0.301 175.817 175.510 0.010 0.000 1.215 79 N CA 0.382 53.438 53.050 0.010 0.000 0.923 79 N CB 0.635 39.133 38.487 0.018 0.000 1.092 79 N HN 0.453 nan 8.380 nan 0.000 0.448 80 K N 0.633 121.025 120.400 -0.012 0.000 2.174 80 K HA 0.425 4.748 4.320 0.005 0.000 0.275 80 K C -0.442 176.135 176.600 -0.039 0.000 1.015 80 K CA -0.667 55.605 56.287 -0.025 0.000 0.933 80 K CB 0.925 33.399 32.500 -0.043 0.000 1.025 80 K HN 0.404 nan 8.250 nan 0.000 0.463 81 V N -0.067 119.822 119.914 -0.042 0.000 2.876 81 V HA 0.471 4.594 4.120 0.005 0.000 0.312 81 V C -0.738 175.293 176.094 -0.105 0.000 1.085 81 V CA -1.259 61.003 62.300 -0.063 0.000 0.945 81 V CB 1.895 33.717 31.823 -0.002 0.000 1.017 81 V HN 0.595 nan 8.190 nan 0.000 0.428 82 N N 2.860 121.483 118.700 -0.127 0.000 2.529 82 N HA 0.662 5.405 4.740 0.005 0.000 0.278 82 N C -0.809 174.603 175.510 -0.164 0.000 1.146 82 N CA -0.138 52.825 53.050 -0.145 0.000 0.980 82 N CB 1.430 39.831 38.487 -0.144 0.000 1.124 82 N HN 0.742 nan 8.380 nan 0.000 0.458 83 L N 0.676 121.786 121.223 -0.188 0.000 2.362 83 L HA 0.540 4.883 4.340 0.005 0.000 0.271 83 L C 0.110 176.902 176.870 -0.129 0.000 1.002 83 L CA -0.590 54.123 54.840 -0.212 0.000 0.818 83 L CB 2.035 43.853 42.059 -0.402 0.000 1.298 83 L HN 0.444 nan 8.230 nan 0.000 0.420 84 E N 1.967 122.123 120.200 -0.074 0.000 2.287 84 E HA 0.432 4.785 4.350 0.005 0.000 0.274 84 E C -1.786 174.914 176.600 0.166 0.000 0.896 84 E CA -0.562 55.857 56.400 0.031 0.000 0.788 84 E CB 2.608 32.334 29.700 0.042 0.000 1.244 84 E HN 0.310 nan 8.360 nan 0.000 0.408 85 V N 3.996 124.034 119.914 0.207 0.000 2.607 85 V HA 0.337 4.460 4.120 0.005 0.000 0.289 85 V C 0.652 176.920 176.094 0.291 0.000 1.053 85 V CA -0.501 61.964 62.300 0.275 0.000 0.996 85 V CB 1.325 33.258 31.823 0.183 0.000 0.995 85 V HN 0.669 nan 8.190 nan 0.000 0.476 86 R N 5.335 125.972 120.500 0.229 0.000 2.489 86 R HA 0.216 4.559 4.340 0.005 0.000 0.287 86 R C -1.918 174.293 176.300 -0.150 0.000 1.053 86 R CA -0.934 54.995 56.100 -0.285 0.000 1.036 86 R CB 0.513 30.485 30.300 -0.547 0.000 0.966 86 R HN 0.621 nan 8.270 nan 0.000 0.432 96 G N 2.059 110.749 108.800 -0.182 0.000 5.005 96 G HA2 -0.304 3.659 3.960 0.005 0.000 0.251 96 G HA3 -0.304 3.659 3.960 0.005 0.000 0.251 96 G C 0.058 174.964 174.900 0.010 0.000 1.536 96 G CA -0.076 44.968 45.100 -0.093 0.000 1.060 96 G HN 0.952 nan 8.290 nan 0.000 0.683 97 A N 1.457 124.278 122.820 0.003 0.000 2.567 97 A HA 0.522 4.845 4.320 0.005 0.000 0.240 97 A C 0.423 178.051 177.584 0.073 0.000 1.053 97 A CA 0.738 52.802 52.037 0.045 0.000 0.755 97 A CB -0.168 18.847 19.000 0.025 0.000 0.978 97 A HN 1.093 nan 8.150 nan 0.000 0.507 98 L N 2.478 123.775 121.223 0.123 0.000 2.325 98 L HA 0.436 4.779 4.340 0.005 0.000 0.278 98 L C 1.630 178.616 176.870 0.192 0.000 1.023 98 L CA -0.105 54.808 54.840 0.122 0.000 0.811 98 L CB 2.087 44.197 42.059 0.086 0.000 1.249 98 L HN 0.980 nan 8.230 nan 0.000 0.431 99 T N -2.869 111.765 114.554 0.134 0.000 3.051 99 T HA 0.145 4.498 4.350 0.005 0.000 0.255 99 T C 1.235 176.018 174.700 0.138 0.000 1.085 99 T CA 0.573 62.772 62.100 0.164 0.000 1.109 99 T CB 0.373 69.300 68.868 0.098 0.000 0.921 99 T HN 0.967 nan 8.240 nan 0.000 0.488 100 G N 1.497 110.306 108.800 0.015 0.000 2.176 100 G HA2 -0.250 3.713 3.960 0.005 0.000 0.253 100 G HA3 -0.250 3.713 3.960 0.005 0.000 0.253 100 G C -0.057 174.829 174.900 -0.024 0.000 0.979 100 G CA -0.010 45.041 45.100 -0.082 0.000 0.641 100 G HN 0.792 nan 8.290 nan 0.000 0.530 101 N N 1.070 119.777 118.700 0.011 0.000 2.469 101 N HA 0.449 5.192 4.740 0.005 0.000 0.239 101 N C 0.590 176.104 175.510 0.006 0.000 1.053 101 N CA -0.652 52.407 53.050 0.015 0.000 0.937 101 N CB 0.107 38.611 38.487 0.028 0.000 1.163 101 N HN 0.130 nan 8.380 nan 0.000 0.509 102 I N 3.382 123.952 120.570 0.000 0.000 2.556 102 I HA 0.021 4.193 4.170 0.005 0.000 0.284 102 I C 1.375 177.493 176.117 0.002 0.000 1.114 102 I CA 0.171 61.467 61.300 -0.007 0.000 1.418 102 I CB 0.982 38.974 38.000 -0.013 0.000 1.394 102 I HN 0.526 nan 8.210 nan 0.000 0.552 103 K N 4.117 124.517 120.400 0.001 0.000 2.334 103 K HA 0.293 4.616 4.320 0.005 0.000 0.195 103 K C 0.782 177.384 176.600 0.003 0.000 1.045 103 K CA 0.237 56.527 56.287 0.005 0.000 1.004 103 K CB 0.757 33.263 32.500 0.008 0.000 0.837 103 K HN 0.813 nan 8.250 nan 0.000 0.510 104 G N -0.202 108.596 108.800 -0.003 0.000 2.550 104 G HA2 0.396 4.359 3.960 0.005 0.000 0.293 104 G HA3 0.396 4.359 3.960 0.005 0.000 0.293 104 G C -1.703 173.187 174.900 -0.016 0.000 1.402 104 G CA -0.604 44.493 45.100 -0.005 0.000 0.784 104 G HN -0.166 nan 8.290 nan 0.000 0.482 105 V N 0.697 120.601 119.914 -0.015 0.000 2.384 105 V HA 0.737 4.860 4.120 0.005 0.000 0.287 105 V C 0.569 176.654 176.094 -0.015 0.000 1.020 105 V CA -0.040 62.244 62.300 -0.026 0.000 0.850 105 V CB 0.782 32.588 31.823 -0.028 0.000 0.987 105 V HN 1.268 nan 8.190 nan 0.000 0.436 106 A N 3.931 126.742 122.820 -0.015 0.000 2.313 106 A HA 0.940 5.262 4.320 0.005 0.000 0.323 106 A C -0.090 177.493 177.584 -0.002 0.000 1.133 106 A CA -0.584 51.452 52.037 -0.001 0.000 0.847 106 A CB 1.578 20.582 19.000 0.007 0.000 1.308 106 A HN 0.662 nan 8.150 nan 0.000 0.475 107 T N 0.683 115.243 114.554 0.011 0.000 2.812 107 T HA 0.445 4.798 4.350 0.005 0.000 0.282 107 T C -0.373 174.345 174.700 0.030 0.000 0.990 107 T CA -0.360 61.747 62.100 0.012 0.000 0.960 107 T CB 1.276 70.150 68.868 0.010 0.000 0.948 107 T HN 0.485 nan 8.240 nan 0.000 0.438 108 V N 3.336 123.269 119.914 0.032 0.000 2.557 108 V HA 0.004 4.127 4.120 0.005 0.000 0.301 108 V C 1.257 177.388 176.094 0.062 0.000 1.026 108 V CA 0.498 62.834 62.300 0.059 0.000 1.137 108 V CB 0.643 32.498 31.823 0.054 0.000 0.917 108 V HN 0.965 nan 8.190 nan 0.000 0.484 109 D N 3.606 124.061 120.400 0.092 0.000 2.277 109 D HA 0.051 4.694 4.640 0.005 0.000 0.209 109 D C 0.549 176.878 176.300 0.048 0.000 0.970 109 D CA 0.634 54.673 54.000 0.065 0.000 0.874 109 D CB 0.310 41.154 40.800 0.072 0.000 0.982 109 D HN 0.695 nan 8.370 nan 0.000 0.504 110 N N -0.806 117.960 118.700 0.110 0.000 2.710 110 N HA 0.221 4.963 4.740 0.005 0.000 0.257 110 N C -2.094 173.550 175.510 0.223 0.000 1.140 110 N CA -0.569 52.534 53.050 0.089 0.000 0.953 110 N CB 1.122 39.560 38.487 -0.081 0.000 1.664 110 N HN -0.214 nan 8.380 nan 0.000 0.497 111 I N 2.110 122.774 120.570 0.156 0.000 2.436 111 I HA 0.380 4.552 4.170 0.005 0.000 0.289 111 I C -0.405 175.803 176.117 0.152 0.000 1.010 111 I CA -0.485 60.921 61.300 0.177 0.000 1.098 111 I CB 1.694 39.758 38.000 0.107 0.000 1.266 111 I HN 0.500 nan 8.210 nan 0.000 0.434 112 T N 5.020 119.691 114.554 0.196 0.000 2.786 112 T HA 0.243 4.596 4.350 0.005 0.000 0.283 112 T C -0.197 174.575 174.700 0.120 0.000 0.992 112 T CA -0.489 61.695 62.100 0.139 0.000 0.954 112 T CB 1.513 70.472 68.868 0.151 0.000 0.934 112 T HN 0.568 nan 8.240 nan 0.000 0.440 113 E N 3.289 123.537 120.200 0.080 0.000 2.174 113 E HA 0.364 4.717 4.350 0.005 0.000 0.282 113 E C -0.259 176.376 176.600 0.058 0.000 0.992 113 E CA -0.354 56.086 56.400 0.067 0.000 0.803 113 E CB 0.811 30.538 29.700 0.046 0.000 1.090 113 E HN 0.614 nan 8.360 nan 0.000 0.396 114 E N 2.773 123.009 120.200 0.061 0.000 2.458 114 E HA 0.135 4.488 4.350 0.005 0.000 0.250 114 E C 0.160 176.786 176.600 0.043 0.000 0.883 114 E CA -0.813 55.618 56.400 0.050 0.000 0.868 114 E CB 0.838 30.574 29.700 0.060 0.000 1.593 114 E HN 0.558 nan 8.360 nan 0.000 0.410 115 E N 0.182 120.404 120.200 0.037 0.000 2.140 115 E HA -0.089 4.264 4.350 0.005 0.000 0.191 115 E C 0.114 176.732 176.600 0.029 0.000 0.973 115 E CA 0.881 57.298 56.400 0.028 0.000 0.829 115 E CB 0.370 30.084 29.700 0.024 0.000 0.781 115 E HN 0.325 nan 8.360 nan 0.000 0.466 116 D N -0.246 120.175 120.400 0.035 0.000 2.503 116 D HA 0.114 4.757 4.640 0.005 0.000 0.218 116 D C -0.173 176.155 176.300 0.047 0.000 1.183 116 D CA 0.010 54.031 54.000 0.035 0.000 0.827 116 D CB 0.793 41.611 40.800 0.030 0.000 1.034 116 D HN -0.066 nan 8.370 nan 0.000 0.510 117 R N 0.735 121.270 120.500 0.059 0.000 2.807 117 R HA 0.540 4.882 4.340 0.005 0.000 0.276 117 R C -0.930 175.427 176.300 0.096 0.000 0.979 117 R CA -0.992 55.156 56.100 0.080 0.000 0.928 117 R CB 1.830 32.180 30.300 0.084 0.000 1.191 117 R HN -0.058 nan 8.270 nan 0.000 0.471 118 L N 1.681 122.980 121.223 0.127 0.000 2.316 118 L HA 0.410 4.753 4.340 0.005 0.000 0.280 118 L C -0.647 176.342 176.870 0.197 0.000 1.006 118 L CA -0.109 54.820 54.840 0.149 0.000 0.836 118 L CB 0.931 43.066 42.059 0.127 0.000 1.221 118 L HN 0.393 nan 8.230 nan 0.000 0.418 119 K N 4.504 125.027 120.400 0.205 0.000 2.262 119 K HA 0.573 4.896 4.320 0.005 0.000 0.282 119 K C -1.166 175.550 176.600 0.194 0.000 1.066 119 K CA -0.535 55.912 56.287 0.266 0.000 0.901 119 K CB 1.622 34.331 32.500 0.350 0.000 1.089 119 K HN 0.365 nan 8.250 nan 0.000 0.476 120 V N 4.435 124.396 119.914 0.078 0.000 2.495 120 V HA 0.344 4.466 4.120 0.005 0.000 0.298 120 V C -1.128 174.914 176.094 -0.085 0.000 1.031 120 V CA -0.933 61.427 62.300 0.100 0.000 0.871 120 V CB 0.922 32.879 31.823 0.223 0.000 0.988 120 V HN 0.581 nan 8.190 nan 0.000 0.432 121 Y N 4.747 125.145 120.300 0.163 0.000 2.331 121 Y HA 0.702 5.255 4.550 0.005 0.000 0.334 121 Y C -0.060 175.887 175.900 0.080 0.000 0.960 121 Y CA -0.610 57.563 58.100 0.122 0.000 1.130 121 Y CB 1.769 40.254 38.460 0.043 0.000 1.164 121 Y HN 0.439 nan 8.280 nan 0.000 0.458 122 I N 3.600 124.280 120.570 0.184 0.000 2.466 122 I HA 0.297 4.470 4.170 0.005 0.000 0.289 122 I C -0.542 175.629 176.117 0.090 0.000 1.026 122 I CA -1.055 60.312 61.300 0.112 0.000 1.078 122 I CB 2.008 40.054 38.000 0.076 0.000 1.249 122 I HN 0.451 nan 8.210 nan 0.000 0.429 123 K N 7.176 127.618 120.400 0.068 0.000 2.310 123 K HA 0.347 4.670 4.320 0.005 0.000 0.290 123 K C -0.553 176.067 176.600 0.034 0.000 1.077 123 K CA -0.491 55.825 56.287 0.049 0.000 0.922 123 K CB 0.492 33.014 32.500 0.037 0.000 1.057 123 K HN 0.431 nan 8.250 nan 0.000 0.479 124 I N 6.599 127.189 120.570 0.033 0.000 2.474 124 I HA 0.185 4.358 4.170 0.005 0.000 0.287 124 I C -1.921 174.207 176.117 0.017 0.000 1.048 124 I CA -2.852 58.462 61.300 0.023 0.000 1.383 124 I CB 0.618 38.632 38.000 0.023 0.000 1.412 124 I HN 0.518 nan 8.210 nan 0.000 0.531 125 P HA 0.031 nan 4.420 nan 0.000 0.264 125 P C 0.660 177.966 177.300 0.011 0.000 1.183 125 P CA 0.063 63.169 63.100 0.010 0.000 0.763 125 P CB 0.513 32.218 31.700 0.008 0.000 0.807 126 K N 2.452 122.858 120.400 0.011 0.000 2.074 126 K HA -0.203 4.120 4.320 0.005 0.000 0.209 126 K C 1.413 178.019 176.600 0.010 0.000 1.048 126 K CA 1.931 58.224 56.287 0.010 0.000 0.926 126 K CB -0.402 32.103 32.500 0.009 0.000 0.713 126 K HN 0.644 nan 8.250 nan 0.000 0.444 127 D N 1.044 121.449 120.400 0.009 0.000 2.311 127 D HA -0.187 4.456 4.640 0.005 0.000 0.212 127 D C 1.553 177.859 176.300 0.010 0.000 0.972 127 D CA 1.049 55.054 54.000 0.009 0.000 0.887 127 D CB -0.197 40.608 40.800 0.009 0.000 0.915 127 D HN 0.282 nan 8.370 nan 0.000 0.497 128 L N -0.061 121.168 121.223 0.010 0.000 2.513 128 L HA 0.169 4.511 4.340 0.005 0.000 0.222 128 L C 2.452 179.329 176.870 0.012 0.000 1.096 128 L CA -0.144 54.703 54.840 0.011 0.000 0.857 128 L CB 0.027 42.093 42.059 0.011 0.000 1.026 128 L HN -0.026 nan 8.230 nan 0.000 0.469 129 I N 0.759 121.337 120.570 0.012 0.000 2.394 129 I HA -0.226 3.946 4.170 0.005 0.000 0.251 129 I C 2.033 178.158 176.117 0.012 0.000 1.136 129 I CA 1.513 62.821 61.300 0.013 0.000 1.425 129 I CB -0.123 37.886 38.000 0.015 0.000 1.079 129 I HN 0.414 nan 8.210 nan 0.000 0.425 130 E N 0.728 120.935 120.200 0.011 0.000 2.136 130 E HA -0.309 4.044 4.350 0.005 0.000 0.202 130 E C 1.058 177.664 176.600 0.010 0.000 1.019 130 E CA 1.677 58.083 56.400 0.010 0.000 0.819 130 E CB -0.164 29.541 29.700 0.009 0.000 0.739 130 E HN 0.431 nan 8.360 nan 0.000 0.458 131 N N -0.141 118.566 118.700 0.011 0.000 2.273 131 N HA 0.130 4.873 4.740 0.005 0.000 0.231 131 N C -0.992 174.525 175.510 0.012 0.000 1.134 131 N CA 0.023 53.080 53.050 0.011 0.000 0.856 131 N CB 0.402 38.897 38.487 0.012 0.000 1.068 131 N HN -0.026 nan 8.380 nan 0.000 0.510 132 I N 1.287 121.863 120.570 0.010 0.000 2.418 132 I HA 0.316 4.489 4.170 0.005 0.000 0.287 132 I C -0.542 175.578 176.117 0.006 0.000 1.008 132 I CA -0.620 60.684 61.300 0.008 0.000 1.104 132 I CB 1.710 39.715 38.000 0.008 0.000 1.264 132 I HN -0.212 nan 8.210 nan 0.000 0.438 133 L N 4.089 125.312 121.223 0.001 0.000 2.319 133 L HA 0.521 4.864 4.340 0.005 0.000 0.267 133 L C 0.266 177.126 176.870 -0.016 0.000 1.011 133 L CA -0.868 53.970 54.840 -0.002 0.000 0.818 133 L CB 2.075 44.134 42.059 -0.000 0.000 1.316 133 L HN 0.528 nan 8.230 nan 0.000 0.432 134 S N 1.254 116.944 115.700 -0.018 0.000 2.558 134 S HA 0.015 4.488 4.470 0.005 0.000 0.291 134 S C 0.341 174.908 174.600 -0.055 0.000 1.306 134 S CA -0.170 58.006 58.200 -0.039 0.000 1.056 134 S CB 0.495 63.680 63.200 -0.024 0.000 0.836 134 S HN 0.757 nan 8.310 nan 0.000 0.504 135 E N -1.348 118.792 120.200 -0.100 0.000 4.071 135 E HA -0.155 4.198 4.350 0.005 0.000 0.355 135 E C -0.572 175.964 176.600 -0.107 0.000 0.653 135 E CA 1.152 57.481 56.400 -0.119 0.000 1.298 135 E CB -1.760 27.897 29.700 -0.072 0.000 1.712 135 E HN 0.724 nan 8.360 nan 0.000 0.416 136 D N 1.409 121.771 120.400 -0.063 0.000 2.423 136 D HA 0.079 4.721 4.640 0.005 0.000 0.238 136 D C 0.691 176.945 176.300 -0.077 0.000 1.142 136 D CA 0.409 54.407 54.000 -0.004 0.000 0.884 136 D CB 0.292 41.098 40.800 0.010 0.000 1.199 136 D HN 0.120 nan 8.370 nan 0.000 0.438 137 H N 0.906 119.959 119.070 -0.029 0.000 2.562 137 H HA 0.453 5.012 4.556 0.004 0.000 0.352 137 H C -0.063 175.262 175.328 -0.005 0.000 1.125 137 H CA -0.156 55.881 56.048 -0.019 0.000 1.379 137 H CB 1.627 31.384 29.762 -0.009 0.000 1.464 137 H HN 0.282 nan 8.280 nan 0.000 0.563 138 I N 0.522 121.140 120.570 0.079 0.000 2.752 138 I HA 0.334 4.506 4.170 0.005 0.000 0.295 138 I C -0.341 175.819 176.117 0.072 0.000 1.219 138 I CA -0.621 60.713 61.300 0.057 0.000 1.030 138 I CB 2.004 40.013 38.000 0.015 0.000 1.259 138 I HN 0.637 nan 8.210 nan 0.000 0.423 139 G N 7.727 116.561 108.800 0.057 0.000 2.325 139 G HA2 0.552 4.515 3.960 0.005 0.000 0.298 139 G HA3 0.552 4.515 3.960 0.005 0.000 0.298 139 G C -0.779 174.136 174.900 0.025 0.000 1.134 139 G CA -0.319 44.808 45.100 0.045 0.000 0.876 139 G HN 0.350 nan 8.290 nan 0.000 0.452 140 I N 2.657 123.245 120.570 0.031 0.000 2.382 140 I HA 0.220 4.393 4.170 0.005 0.000 0.286 140 I C 0.073 176.162 176.117 -0.046 0.000 1.002 140 I CA -0.929 60.377 61.300 0.009 0.000 1.135 140 I CB 1.237 39.279 38.000 0.070 0.000 1.288 140 I HN 0.487 nan 8.210 nan 0.000 0.448 141 N N 5.224 123.876 118.700 -0.081 0.000 2.701 141 N HA -0.230 4.513 4.740 0.005 0.000 0.250 141 N C 1.177 176.615 175.510 -0.120 0.000 1.046 141 N CA 1.371 54.346 53.050 -0.125 0.000 0.733 141 N CB -0.794 37.605 38.487 -0.146 0.000 0.973 141 N HN 1.126 nan 8.380 nan 0.000 0.541 142 G N -3.106 105.639 108.800 -0.091 0.000 2.176 142 G HA2 -0.311 3.652 3.960 0.005 0.000 0.253 142 G HA3 -0.311 3.652 3.960 0.005 0.000 0.253 142 G C -0.015 174.851 174.900 -0.057 0.000 0.979 142 G CA 0.243 45.290 45.100 -0.088 0.000 0.641 142 G HN 0.465 nan 8.290 nan 0.000 0.530 143 V N 1.349 121.231 119.914 -0.053 0.000 2.364 143 V HA 0.655 4.778 4.120 0.005 0.000 0.272 143 V C 0.662 176.791 176.094 0.059 0.000 1.036 143 V CA 0.217 62.498 62.300 -0.032 0.000 0.880 143 V CB 1.543 33.296 31.823 -0.118 0.000 0.991 143 V HN 0.445 nan 8.190 nan 0.000 0.460 144 S N 4.342 120.111 115.700 0.115 0.000 2.429 144 S HA 0.684 5.157 4.470 0.005 0.000 0.302 144 S C -0.792 174.022 174.600 0.358 0.000 1.115 144 S CA -0.242 58.072 58.200 0.190 0.000 1.095 144 S CB 0.130 63.431 63.200 0.167 0.000 0.987 144 S HN 0.838 nan 8.310 nan 0.000 0.474 145 H N 0.686 119.798 119.070 0.071 0.000 3.014 145 H HA 0.467 5.026 4.556 0.005 0.000 0.337 145 H C -0.482 174.697 175.328 -0.249 0.000 1.320 145 H CA -0.446 55.575 56.048 -0.046 0.000 1.128 145 H CB 1.686 31.395 29.762 -0.088 0.000 1.862 145 H HN 0.649 nan 8.280 nan 0.000 0.536 146 S N 0.947 116.390 115.700 -0.428 0.000 2.617 146 S HA 0.506 4.979 4.470 0.005 0.000 0.269 146 S C 0.080 174.454 174.600 -0.376 0.000 1.292 146 S CA -0.754 57.103 58.200 -0.571 0.000 1.010 146 S CB 0.459 63.247 63.200 -0.686 0.000 0.944 146 S HN 0.440 nan 8.310 nan 0.000 0.536 147 I N 1.811 122.197 120.570 -0.307 0.000 2.342 147 I HA 0.240 4.413 4.170 0.005 0.000 0.291 147 I C 1.367 177.318 176.117 -0.275 0.000 1.010 147 I CA -0.291 60.852 61.300 -0.261 0.000 1.308 147 I CB 1.287 39.196 38.000 -0.151 0.000 1.400 147 I HN 0.855 nan 8.210 nan 0.000 0.488 148 E N 4.185 124.157 120.200 -0.379 0.000 2.072 148 E HA -0.080 4.272 4.350 0.005 0.000 0.190 148 E C 0.370 176.907 176.600 -0.105 0.000 0.982 148 E CA 0.969 57.171 56.400 -0.330 0.000 0.803 148 E CB 0.387 29.679 29.700 -0.679 0.000 0.755 148 E HN 0.646 nan 8.360 nan 0.000 0.453 149 E N -0.454 119.736 120.200 -0.017 0.000 2.392 149 E HA 0.253 4.606 4.350 0.005 0.000 0.279 149 E C -1.556 175.095 176.600 0.085 0.000 0.964 149 E CA -0.637 55.813 56.400 0.084 0.000 0.777 149 E CB 1.279 31.093 29.700 0.190 0.000 1.249 149 E HN 0.105 nan 8.360 nan 0.000 0.449 150 I N 2.519 123.126 120.570 0.062 0.000 2.498 150 I HA 0.384 4.556 4.170 0.005 0.000 0.290 150 I C -1.373 174.780 176.117 0.060 0.000 1.032 150 I CA -0.464 60.873 61.300 0.062 0.000 1.073 150 I CB 1.647 39.667 38.000 0.034 0.000 1.251 150 I HN 0.633 nan 8.210 nan 0.000 0.426 151 S N 4.994 120.733 115.700 0.066 0.000 2.707 151 S HA 0.519 4.992 4.470 0.005 0.000 0.303 151 S C -0.328 174.295 174.600 0.038 0.000 1.132 151 S CA -0.678 57.550 58.200 0.046 0.000 1.046 151 S CB 1.476 64.703 63.200 0.046 0.000 1.004 151 S HN 0.831 nan 8.310 nan 0.000 0.483 152 D N 2.589 123.005 120.400 0.027 0.000 3.771 152 D HA -0.222 4.420 4.640 0.005 0.000 0.145 152 D C 0.263 176.579 176.300 0.027 0.000 0.892 152 D CA 2.195 56.209 54.000 0.022 0.000 1.080 152 D CB -1.053 39.757 40.800 0.017 0.000 0.498 152 D HN 0.792 nan 8.370 nan 0.000 0.499 153 D N 0.853 121.269 120.400 0.027 0.000 2.325 153 D HA 0.116 4.759 4.640 0.005 0.000 0.225 153 D C 0.544 176.871 176.300 0.044 0.000 1.096 153 D CA 0.066 54.084 54.000 0.030 0.000 0.844 153 D CB -0.047 40.767 40.800 0.023 0.000 0.925 153 D HN 0.284 nan 8.370 nan 0.000 0.513 154 I N 2.234 122.839 120.570 0.058 0.000 2.339 154 I HA 0.344 4.517 4.170 0.005 0.000 0.290 154 I C 0.514 176.701 176.117 0.115 0.000 0.994 154 I CA -1.357 59.999 61.300 0.093 0.000 1.191 154 I CB 1.034 39.098 38.000 0.107 0.000 1.343 154 I HN 0.015 nan 8.210 nan 0.000 0.458 155 I N 3.125 123.763 120.570 0.113 0.000 2.525 155 I HA 0.610 4.782 4.170 0.005 0.000 0.301 155 I C -1.224 174.971 176.117 0.131 0.000 0.992 155 I CA -0.677 60.682 61.300 0.097 0.000 1.162 155 I CB 2.275 40.293 38.000 0.030 0.000 1.332 155 I HN 0.328 nan 8.210 nan 0.000 0.458 156 F N 6.821 126.697 119.950 -0.123 0.000 2.427 156 F HA 0.714 5.244 4.527 0.005 0.000 0.348 156 F C -1.219 174.385 175.800 -0.326 0.000 1.125 156 F CA -1.777 56.024 58.000 -0.332 0.000 0.989 156 F CB 0.982 39.819 39.000 -0.271 0.000 1.165 156 F HN 0.350 nan 8.300 nan 0.000 0.442 157 I N 5.684 125.926 120.570 -0.546 0.000 2.465 157 I HA 0.300 4.473 4.170 0.005 0.000 0.291 157 I C -0.567 175.019 176.117 -0.885 0.000 1.014 157 I CA -0.801 60.026 61.300 -0.788 0.000 1.093 157 I CB 1.824 39.396 38.000 -0.713 0.000 1.267 157 I HN 0.479 nan 8.210 nan 0.000 0.431 158 N N 6.127 124.294 118.700 -0.888 0.000 2.621 158 N HA 0.268 5.011 4.740 0.005 0.000 0.237 158 N C -1.500 173.829 175.510 -0.301 0.000 0.997 158 N CA -0.345 52.398 53.050 -0.512 0.000 0.918 158 N CB 0.429 38.622 38.487 -0.490 0.000 1.122 158 N HN 0.303 nan 8.380 nan 0.000 0.510 159 Y N 2.878 123.143 120.300 -0.058 0.000 2.320 159 Y HA 0.398 4.951 4.550 0.005 0.000 0.324 159 Y C -1.541 174.360 175.900 0.001 0.000 1.190 159 Y CA -1.976 56.114 58.100 -0.017 0.000 1.215 159 Y CB 0.739 39.154 38.460 -0.075 0.000 1.221 159 Y HN 0.423 nan 8.280 nan 0.000 0.486 160 P HA 0.012 nan 4.420 nan 0.000 0.271 160 P C 0.215 177.566 177.300 0.086 0.000 1.216 160 P CA -0.154 63.014 63.100 0.114 0.000 0.771 160 P CB 1.079 32.842 31.700 0.105 0.000 0.864 161 K N 3.631 124.066 120.400 0.059 0.000 2.209 161 K HA -0.195 4.128 4.320 0.005 0.000 0.204 161 K C 1.437 178.041 176.600 0.006 0.000 1.048 161 K CA 1.833 58.139 56.287 0.032 0.000 0.940 161 K CB -0.309 32.209 32.500 0.030 0.000 0.729 161 K HN 0.474 nan 8.250 nan 0.000 0.451 162 N N 0.486 119.193 118.700 0.012 0.000 2.430 162 N HA -0.191 4.551 4.740 0.005 0.000 0.186 162 N C 1.539 177.037 175.510 -0.019 0.000 1.032 162 N CA 0.845 53.895 53.050 -0.000 0.000 0.893 162 N CB -0.398 38.095 38.487 0.010 0.000 0.957 162 N HN 0.191 nan 8.380 nan 0.000 0.442 163 L N -0.312 120.894 121.223 -0.029 0.000 2.450 163 L HA -0.010 4.333 4.340 0.005 0.000 0.224 163 L C 1.388 178.195 176.870 -0.105 0.000 1.149 163 L CA 0.629 55.422 54.840 -0.077 0.000 0.816 163 L CB -0.270 41.711 42.059 -0.129 0.000 0.932 163 L HN 0.308 nan 8.230 nan 0.000 0.449 164 S N -0.057 115.593 115.700 -0.083 0.000 2.515 164 S HA -0.078 4.395 4.470 0.005 0.000 0.231 164 S C 1.816 176.376 174.600 -0.067 0.000 0.987 164 S CA 0.789 58.938 58.200 -0.086 0.000 0.936 164 S CB -0.092 63.068 63.200 -0.067 0.000 0.766 164 S HN 0.561 nan 8.310 nan 0.000 0.528 165 I N 0.978 121.517 120.570 -0.052 0.000 2.500 165 I HA -0.041 4.132 4.170 0.005 0.000 0.252 165 I C 1.851 177.939 176.117 -0.049 0.000 1.142 165 I CA 1.498 62.774 61.300 -0.041 0.000 1.451 165 I CB -0.381 37.603 38.000 -0.026 0.000 1.093 165 I HN 0.235 nan 8.210 nan 0.000 0.430 166 T N -2.016 112.502 114.554 -0.060 0.000 3.069 166 T HA 0.255 4.607 4.350 0.005 0.000 0.252 166 T C 0.806 175.452 174.700 -0.090 0.000 1.053 166 T CA 0.281 62.341 62.100 -0.066 0.000 0.964 166 T CB -0.511 68.325 68.868 -0.054 0.000 1.005 166 T HN 0.603 nan 8.240 nan 0.000 0.532 167 T N -0.030 114.460 114.554 -0.107 0.000 2.804 167 T HA 0.444 4.797 4.350 0.005 0.000 0.290 167 T C 0.136 174.759 174.700 -0.129 0.000 1.099 167 T CA -0.455 61.564 62.100 -0.135 0.000 1.011 167 T CB 1.508 70.265 68.868 -0.185 0.000 1.291 167 T HN 0.020 nan 8.240 nan 0.000 0.523 168 N N 0.088 118.703 118.700 -0.141 0.000 2.270 168 N HA 0.070 4.813 4.740 0.005 0.000 0.198 168 N C 1.302 176.729 175.510 -0.138 0.000 1.117 168 N CA -0.122 52.855 53.050 -0.122 0.000 0.845 168 N CB -0.593 37.828 38.487 -0.110 0.000 0.980 168 N HN 0.371 nan 8.380 nan 0.000 0.486 169 L N 0.998 122.105 121.223 -0.193 0.000 2.081 169 L HA 0.029 4.372 4.340 0.005 0.000 0.212 169 L C 2.238 179.024 176.870 -0.139 0.000 1.080 169 L CA 1.611 56.314 54.840 -0.228 0.000 0.754 169 L CB -1.267 40.557 42.059 -0.392 0.000 0.893 169 L HN 0.458 nan 8.230 nan 0.000 0.433 170 G N -2.326 106.409 108.800 -0.108 0.000 2.598 170 G HA2 -0.196 3.767 3.960 0.005 0.000 0.215 170 G HA3 -0.196 3.767 3.960 0.005 0.000 0.215 170 G C 1.432 176.304 174.900 -0.047 0.000 1.131 170 G CA 1.039 46.101 45.100 -0.063 0.000 0.785 170 G HN 0.490 nan 8.290 nan 0.000 0.539 171 T N -1.257 113.264 114.554 -0.056 0.000 3.107 171 T HA 0.379 4.731 4.350 0.005 0.000 0.249 171 T C 0.863 175.541 174.700 -0.036 0.000 1.096 171 T CA -0.366 61.709 62.100 -0.042 0.000 1.012 171 T CB -0.109 68.732 68.868 -0.045 0.000 0.977 171 T HN 0.049 nan 8.240 nan 0.000 0.527 172 L N 2.300 123.499 121.223 -0.039 0.000 2.371 172 L HA 0.559 4.902 4.340 0.005 0.000 0.272 172 L C 0.326 177.194 176.870 -0.003 0.000 1.124 172 L CA -0.613 54.212 54.840 -0.026 0.000 0.816 172 L CB 0.908 42.949 42.059 -0.030 0.000 1.129 172 L HN 0.510 nan 8.230 nan 0.000 0.448 173 E N 2.043 122.245 120.200 0.003 0.000 2.456 173 E HA 0.332 4.685 4.350 0.005 0.000 0.276 173 E C -1.179 175.433 176.600 0.019 0.000 0.981 173 E CA -1.173 55.236 56.400 0.014 0.000 0.814 173 E CB 1.453 31.158 29.700 0.008 0.000 1.382 173 E HN 0.297 nan 8.360 nan 0.000 0.459 174 K N -0.149 120.265 120.400 0.023 0.000 2.530 174 K HA 0.066 4.388 4.320 0.005 0.000 0.280 174 K C 0.685 177.291 176.600 0.012 0.000 1.004 174 K CA 1.790 58.089 56.287 0.021 0.000 1.071 174 K CB -0.251 32.257 32.500 0.013 0.000 0.876 174 K HN 0.851 nan 8.250 nan 0.000 0.487 175 G N 2.187 110.994 108.800 0.012 0.000 2.217 175 G HA2 -0.255 3.708 3.960 0.005 0.000 0.246 175 G HA3 -0.255 3.708 3.960 0.005 0.000 0.246 175 G C -0.027 174.873 174.900 0.000 0.000 0.990 175 G CA 0.206 45.309 45.100 0.005 0.000 0.627 175 G HN 0.627 nan 8.290 nan 0.000 0.522 176 S N 1.911 117.610 115.700 -0.001 0.000 2.544 176 S HA 0.386 4.859 4.470 0.005 0.000 0.290 176 S C 0.080 174.670 174.600 -0.016 0.000 1.276 176 S CA 0.051 58.243 58.200 -0.012 0.000 1.075 176 S CB 0.795 63.986 63.200 -0.015 0.000 0.849 176 S HN 0.382 nan 8.310 nan 0.000 0.494 177 D N 1.619 122.001 120.400 -0.030 0.000 2.253 177 D HA 0.526 5.169 4.640 0.005 0.000 0.249 177 D C -0.011 176.251 176.300 -0.064 0.000 1.049 177 D CA -0.272 53.705 54.000 -0.038 0.000 0.929 177 D CB 1.468 42.243 40.800 -0.040 0.000 1.176 177 D HN 0.336 nan 8.370 nan 0.000 0.437 178 V N -0.834 119.042 119.914 -0.064 0.000 3.007 178 V HA 0.565 4.687 4.120 0.005 0.000 0.311 178 V C -0.588 175.452 176.094 -0.091 0.000 1.120 178 V CA -1.133 61.115 62.300 -0.085 0.000 0.980 178 V CB 2.137 33.928 31.823 -0.054 0.000 1.033 178 V HN 0.279 nan 8.190 nan 0.000 0.429 179 N N 1.767 120.392 118.700 -0.125 0.000 2.458 179 N HA 0.490 5.233 4.740 0.005 0.000 0.270 179 N C -0.522 174.949 175.510 -0.065 0.000 1.102 179 N CA -0.048 52.938 53.050 -0.106 0.000 0.967 179 N CB 1.849 40.246 38.487 -0.150 0.000 1.078 179 N HN 0.867 nan 8.380 nan 0.000 0.471 180 V N 1.325 121.215 119.914 -0.039 0.000 2.513 180 V HA 0.392 4.514 4.120 0.005 0.000 0.299 180 V C -0.394 175.694 176.094 -0.011 0.000 1.035 180 V CA -0.714 61.575 62.300 -0.018 0.000 0.889 180 V CB 1.643 33.464 31.823 -0.005 0.000 0.988 180 V HN 0.694 nan 8.190 nan 0.000 0.440 181 E N 4.195 124.394 120.200 -0.002 0.000 2.182 181 E HA 0.472 4.825 4.350 0.005 0.000 0.258 181 E C -0.435 176.176 176.600 0.019 0.000 0.879 181 E CA -0.586 55.818 56.400 0.007 0.000 0.754 181 E CB 1.428 31.131 29.700 0.005 0.000 1.162 181 E HN 0.924 nan 8.360 nan 0.000 0.419 182 T N 2.169 116.735 114.554 0.019 0.000 2.897 182 T HA 0.431 4.784 4.350 0.005 0.000 0.294 182 T C 0.468 175.185 174.700 0.030 0.000 1.004 182 T CA -0.608 61.507 62.100 0.024 0.000 1.106 182 T CB 0.753 69.633 68.868 0.019 0.000 0.949 182 T HN 0.324 nan 8.240 nan 0.000 0.520 183 L N 2.025 123.271 121.223 0.037 0.000 2.331 183 L HA 0.587 4.930 4.340 0.005 0.000 0.268 183 L C 0.655 177.543 176.870 0.029 0.000 1.015 183 L CA -1.355 53.508 54.840 0.037 0.000 0.807 183 L CB 0.716 42.805 42.059 0.051 0.000 1.293 183 L HN 0.801 nan 8.230 nan 0.000 0.451 184 N N 0.000 118.713 118.700 0.022 0.000 1.763 184 N HA 0.000 4.743 4.740 0.005 0.000 0.220 184 N CA 0.000 53.060 53.050 0.016 0.000 0.885 184 N CB 0.000 38.497 38.487 0.017 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667