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 2z15_1_C DATA FIRST_RESID 9 DATA SEQUENCE GMQLEIQVAL NFIISYLYNK LPRRRVNIFG EELERLLKKK YEGHWYPEKP DATA SEQUENCE YKGSGFRCIH IGEKVDPVIE QASKESGLDI DDVRGNLPQD LSVWIDPFEV DATA SEQUENCE SYQIGEKGPV KVLYVDD 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.719 174.900 -0.301 0.000 0.946 9 G CA 0.000 44.993 45.100 -0.178 0.000 0.502 10 M N -0.590 118.697 119.600 -0.522 0.000 2.412 10 M HA 0.455 4.935 4.480 -0.000 0.000 0.315 10 M C 1.511 177.606 176.300 -0.340 0.000 1.092 10 M CA -0.251 54.623 55.300 -0.710 0.000 0.974 10 M CB 0.799 32.510 32.600 -1.482 0.000 1.437 10 M HN 0.001 nan 8.290 nan 0.000 0.524 11 Q N 2.100 121.765 119.800 -0.226 0.000 2.030 11 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 11 Q C 1.956 177.887 176.000 -0.115 0.000 0.986 11 Q CA 2.176 57.889 55.803 -0.150 0.000 0.843 11 Q CB -0.294 28.375 28.738 -0.114 0.000 0.904 11 Q HN 0.645 nan 8.270 nan 0.000 0.420 12 L N 0.616 121.772 121.223 -0.111 0.000 1.989 12 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 12 L C 1.814 178.591 176.870 -0.154 0.000 1.071 12 L CA 2.201 56.951 54.840 -0.149 0.000 0.749 12 L CB -0.827 41.120 42.059 -0.186 0.000 0.890 12 L HN 0.218 nan 8.230 nan 0.000 0.431 13 E N -0.141 120.025 120.200 -0.058 0.000 2.085 13 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 13 E C 2.206 178.867 176.600 0.101 0.000 0.994 13 E CA 2.017 58.476 56.400 0.097 0.000 0.801 13 E CB -0.353 29.572 29.700 0.376 0.000 0.743 13 E HN 0.582 nan 8.360 nan 0.000 0.453 14 I N 0.353 120.942 120.570 0.032 0.000 2.394 14 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 14 I C 2.382 178.502 176.117 0.004 0.000 1.136 14 I CA 0.878 62.187 61.300 0.016 0.000 1.425 14 I CB -0.089 37.861 38.000 -0.082 0.000 1.079 14 I HN 0.127 nan 8.210 nan 0.000 0.425 15 Q N 0.894 120.680 119.800 -0.023 0.000 2.079 15 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 15 Q C 2.126 178.145 176.000 0.031 0.000 0.974 15 Q CA 1.757 57.553 55.803 -0.011 0.000 0.840 15 Q CB -0.271 28.447 28.738 -0.035 0.000 0.898 15 Q HN 0.323 nan 8.270 nan 0.000 0.430 16 V N 0.638 120.570 119.914 0.030 0.000 2.295 16 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 16 V C 2.266 178.456 176.094 0.159 0.000 1.049 16 V CA 1.839 64.191 62.300 0.087 0.000 1.024 16 V CB -1.265 30.609 31.823 0.085 0.000 0.648 16 V HN 0.521 nan 8.190 nan 0.000 0.447 17 A N -0.252 122.663 122.820 0.158 0.000 1.902 17 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 17 A C 2.208 179.910 177.584 0.197 0.000 1.181 17 A CA 1.697 53.850 52.037 0.194 0.000 0.623 17 A CB -0.527 18.579 19.000 0.177 0.000 0.818 17 A HN 0.497 nan 8.150 nan 0.000 0.443 18 L N -0.382 120.911 121.223 0.116 0.000 2.046 18 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 18 L C 2.365 179.304 176.870 0.116 0.000 1.077 18 L CA 1.801 56.691 54.840 0.084 0.000 0.747 18 L CB -0.852 41.220 42.059 0.022 0.000 0.896 18 L HN 0.521 nan 8.230 nan 0.000 0.432 19 N N -0.400 118.378 118.700 0.130 0.000 2.120 19 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 19 N C 1.862 177.457 175.510 0.142 0.000 1.024 19 N CA 1.169 54.303 53.050 0.139 0.000 0.852 19 N CB -0.171 38.395 38.487 0.132 0.000 1.003 19 N HN 0.169 nan 8.380 nan 0.000 0.424 20 F N 2.128 122.109 119.950 0.051 0.000 2.075 20 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 20 F C 2.019 177.874 175.800 0.092 0.000 1.113 20 F CA 1.240 59.254 58.000 0.023 0.000 1.218 20 F CB -0.362 38.636 39.000 -0.004 0.000 0.984 20 F HN -0.071 nan 8.300 nan 0.000 0.472 21 I N 1.090 121.718 120.570 0.096 0.000 2.127 21 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 21 I C 2.461 178.596 176.117 0.030 0.000 1.075 21 I CA 2.039 63.379 61.300 0.065 0.000 1.334 21 I CB -0.694 37.413 38.000 0.178 0.000 1.040 21 I HN 0.321 nan 8.210 nan 0.000 0.405 22 I N -0.969 119.606 120.570 0.008 0.000 2.830 22 I HA -0.127 4.043 4.170 -0.000 0.000 0.263 22 I C 2.511 178.482 176.117 -0.244 0.000 1.230 22 I CA 1.254 62.467 61.300 -0.145 0.000 1.480 22 I CB -0.572 37.302 38.000 -0.210 0.000 1.095 22 I HN 0.200 nan 8.210 nan 0.000 0.455 23 S N 0.704 116.319 115.700 -0.141 0.000 2.469 23 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 23 S C 1.697 176.129 174.600 -0.280 0.000 0.998 23 S CA 0.749 58.872 58.200 -0.128 0.000 0.957 23 S CB -0.916 62.126 63.200 -0.263 0.000 0.764 23 S HN 0.656 nan 8.310 nan 0.000 0.514 24 Y N 1.133 121.292 120.300 -0.235 0.000 2.544 24 Y HA 0.388 4.938 4.550 -0.000 0.000 0.286 24 Y C 1.883 177.666 175.900 -0.196 0.000 1.141 24 Y CA 0.250 58.219 58.100 -0.219 0.000 1.299 24 Y CB -0.068 38.227 38.460 -0.274 0.000 1.030 24 Y HN 0.263 nan 8.280 nan 0.000 0.543 25 L N -2.336 118.811 121.223 -0.127 0.000 2.425 25 L HA 0.066 4.406 4.340 -0.000 0.000 0.215 25 L C 0.020 176.802 176.870 -0.147 0.000 1.065 25 L CA -0.170 54.550 54.840 -0.200 0.000 0.842 25 L CB -0.329 41.519 42.059 -0.352 0.000 1.033 25 L HN -0.046 nan 8.230 nan 0.000 0.474 26 Y N 2.806 123.061 120.300 -0.074 0.000 2.811 26 Y HA -0.122 4.428 4.550 -0.000 0.000 0.334 26 Y C 1.254 177.119 175.900 -0.059 0.000 1.247 26 Y CA 0.273 58.336 58.100 -0.062 0.000 1.526 26 Y CB -0.132 38.290 38.460 -0.064 0.000 1.284 26 Y HN 0.210 nan 8.280 nan 0.000 0.586 27 N N 0.831 119.625 118.700 0.157 0.000 2.936 27 N HA -0.259 4.481 4.740 -0.000 0.000 0.236 27 N C 0.678 176.202 175.510 0.023 0.000 0.930 27 N CA 1.570 54.657 53.050 0.063 0.000 0.966 27 N CB -0.703 37.807 38.487 0.039 0.000 1.090 27 N HN 0.674 nan 8.380 nan 0.000 0.592 28 K N -0.121 120.283 120.400 0.007 0.000 2.380 28 K HA 0.339 4.659 4.320 -0.000 0.000 0.198 28 K C 0.301 176.879 176.600 -0.037 0.000 1.070 28 K CA 0.396 56.670 56.287 -0.022 0.000 1.040 28 K CB 0.950 33.428 32.500 -0.037 0.000 0.903 28 K HN 0.055 nan 8.250 nan 0.000 0.549 29 L N 0.787 121.989 121.223 -0.035 0.000 2.415 29 L HA 0.414 4.754 4.340 -0.000 0.000 0.256 29 L C -2.641 174.224 176.870 -0.009 0.000 1.010 29 L CA -2.450 52.363 54.840 -0.045 0.000 0.826 29 L CB 2.042 44.042 42.059 -0.097 0.000 1.405 29 L HN -0.227 nan 8.230 nan 0.000 0.410 30 P HA 0.031 nan 4.420 nan 0.000 0.266 30 P C 0.040 177.366 177.300 0.044 0.000 1.195 30 P CA -0.207 62.904 63.100 0.019 0.000 0.768 30 P CB 0.507 32.212 31.700 0.008 0.000 0.838 31 R N 4.251 124.803 120.500 0.087 0.000 2.152 31 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 31 R C 1.880 178.250 176.300 0.117 0.000 1.117 31 R CA 1.376 57.574 56.100 0.163 0.000 0.981 31 R CB -0.376 30.030 30.300 0.178 0.000 0.870 31 R HN 0.279 nan 8.270 nan 0.000 0.451 32 R N 0.170 120.709 120.500 0.066 0.000 2.115 32 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 32 R C 1.766 178.090 176.300 0.040 0.000 1.100 32 R CA 0.836 56.967 56.100 0.051 0.000 0.980 32 R CB 0.090 30.409 30.300 0.032 0.000 0.875 32 R HN 0.158 nan 8.270 nan 0.000 0.445 33 R N 0.121 120.636 120.500 0.025 0.000 2.075 33 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 33 R C 2.237 178.549 176.300 0.020 0.000 1.126 33 R CA 1.101 57.210 56.100 0.015 0.000 0.963 33 R CB -0.943 29.349 30.300 -0.014 0.000 0.858 33 R HN 0.153 nan 8.270 nan 0.000 0.435 34 V N 2.036 121.935 119.914 -0.025 0.000 2.295 34 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 34 V C 1.861 177.960 176.094 0.008 0.000 1.049 34 V CA 2.006 64.246 62.300 -0.100 0.000 1.024 34 V CB -0.703 30.913 31.823 -0.344 0.000 0.648 34 V HN 0.418 nan 8.190 nan 0.000 0.447 35 N N 0.024 118.751 118.700 0.044 0.000 2.120 35 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 35 N C 1.857 177.396 175.510 0.049 0.000 1.024 35 N CA 1.425 54.517 53.050 0.069 0.000 0.852 35 N CB -0.207 38.334 38.487 0.089 0.000 1.003 35 N HN 0.416 nan 8.380 nan 0.000 0.424 36 I N 0.215 120.817 120.570 0.054 0.000 2.315 36 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 36 I C 2.059 178.197 176.117 0.036 0.000 1.117 36 I CA 0.824 62.144 61.300 0.033 0.000 1.404 36 I CB -0.209 37.812 38.000 0.034 0.000 1.071 36 I HN 0.124 nan 8.210 nan 0.000 0.419 37 F N 1.875 121.786 119.950 -0.064 0.000 2.069 37 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 37 F C 2.334 178.088 175.800 -0.077 0.000 1.113 37 F CA 1.825 59.780 58.000 -0.075 0.000 1.214 37 F CB -0.883 38.060 39.000 -0.096 0.000 0.978 37 F HN -0.006 nan 8.300 nan 0.000 0.474 38 G N -0.294 108.486 108.800 -0.033 0.000 2.440 38 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 38 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 38 G C 1.504 176.297 174.900 -0.178 0.000 1.154 38 G CA 1.007 46.029 45.100 -0.130 0.000 0.767 38 G HN 0.504 nan 8.290 nan 0.000 0.552 39 E N 0.058 120.188 120.200 -0.116 0.000 2.106 39 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 39 E C 2.482 178.989 176.600 -0.155 0.000 0.984 39 E CA 0.774 57.109 56.400 -0.109 0.000 0.806 39 E CB -0.008 29.655 29.700 -0.062 0.000 0.750 39 E HN 0.305 nan 8.360 nan 0.000 0.458 40 E N 0.730 120.813 120.200 -0.196 0.000 2.072 40 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 40 E C 2.156 178.587 176.600 -0.282 0.000 0.985 40 E CA 0.497 56.770 56.400 -0.211 0.000 0.801 40 E CB -0.210 29.369 29.700 -0.201 0.000 0.750 40 E HN 0.147 nan 8.360 nan 0.000 0.452 41 L N 1.867 122.832 121.223 -0.429 0.000 2.046 41 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 41 L C 2.252 178.948 176.870 -0.289 0.000 1.077 41 L CA 1.988 56.574 54.840 -0.423 0.000 0.747 41 L CB -0.563 41.149 42.059 -0.578 0.000 0.896 41 L HN 0.120 nan 8.230 nan 0.000 0.432 42 E N -0.826 119.229 120.200 -0.242 0.000 2.077 42 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 42 E C 2.385 178.865 176.600 -0.199 0.000 0.989 42 E CA 0.933 57.214 56.400 -0.197 0.000 0.800 42 E CB -0.207 29.404 29.700 -0.148 0.000 0.746 42 E HN 0.380 nan 8.360 nan 0.000 0.452 43 R N 0.554 120.948 120.500 -0.176 0.000 2.073 43 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 43 R C 2.519 178.722 176.300 -0.161 0.000 1.134 43 R CA 1.114 57.125 56.100 -0.149 0.000 0.952 43 R CB -0.462 29.765 30.300 -0.121 0.000 0.850 43 R HN 0.303 nan 8.270 nan 0.000 0.433 44 L N 0.651 121.766 121.223 -0.180 0.000 2.093 44 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 44 L C 2.507 179.237 176.870 -0.232 0.000 1.085 44 L CA 0.902 55.638 54.840 -0.173 0.000 0.755 44 L CB -0.315 41.641 42.059 -0.171 0.000 0.904 44 L HN 0.192 nan 8.230 nan 0.000 0.435 45 L N -0.455 120.570 121.223 -0.330 0.000 2.027 45 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 45 L C 2.607 179.138 176.870 -0.565 0.000 1.074 45 L CA 1.386 55.871 54.840 -0.592 0.000 0.745 45 L CB -0.464 41.221 42.059 -0.624 0.000 0.898 45 L HN 0.184 nan 8.230 nan 0.000 0.433 46 K N -0.245 119.951 120.400 -0.340 0.000 2.152 46 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 46 K C 2.218 178.755 176.600 -0.106 0.000 1.048 46 K CA 0.920 57.078 56.287 -0.214 0.000 0.933 46 K CB -0.087 32.309 32.500 -0.174 0.000 0.721 46 K HN 0.067 nan 8.250 nan 0.000 0.447 47 K N 1.926 122.266 120.400 -0.101 0.000 2.025 47 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 47 K C 1.966 178.603 176.600 0.061 0.000 1.049 47 K CA 1.481 57.754 56.287 -0.025 0.000 0.933 47 K CB 0.004 32.480 32.500 -0.040 0.000 0.714 47 K HN 0.035 nan 8.250 nan 0.000 0.438 48 K N -0.688 119.739 120.400 0.044 0.000 2.103 48 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 48 K C 1.791 178.718 176.600 0.544 0.000 1.052 48 K CA 0.970 57.388 56.287 0.218 0.000 0.945 48 K CB -0.091 32.455 32.500 0.077 0.000 0.722 48 K HN 0.041 nan 8.250 nan 0.000 0.443 49 Y N 1.595 122.024 120.300 0.215 0.000 2.509 49 Y HA 0.053 4.603 4.550 -0.000 0.000 0.293 49 Y C 0.462 176.508 175.900 0.243 0.000 1.133 49 Y CA 0.035 58.313 58.100 0.297 0.000 1.283 49 Y CB -0.675 37.883 38.460 0.162 0.000 1.001 49 Y HN 0.203 nan 8.280 nan 0.000 0.555 50 E N 0.328 120.704 120.200 0.292 0.000 2.498 50 E HA 0.205 4.555 4.350 -0.000 0.000 0.252 50 E C 1.091 177.717 176.600 0.042 0.000 1.025 50 E CA 0.875 57.345 56.400 0.117 0.000 0.938 50 E CB -0.161 29.576 29.700 0.063 0.000 0.947 50 E HN 0.580 nan 8.360 nan 0.000 0.478 51 G N 4.854 113.595 108.800 -0.099 0.000 2.157 51 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 51 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 51 G C 0.250 174.786 174.900 -0.606 0.000 0.979 51 G CA 0.250 45.157 45.100 -0.321 0.000 0.650 51 G HN 0.760 nan 8.290 nan 0.000 0.529 52 H N -1.842 117.158 119.070 -0.117 0.000 2.637 52 H HA 0.239 4.795 4.556 -0.000 0.000 0.245 52 H C -0.624 174.600 175.328 -0.173 0.000 1.190 52 H CA -0.406 55.563 56.048 -0.131 0.000 0.934 52 H CB 0.329 30.142 29.762 0.085 0.000 1.950 52 H HN 0.483 nan 8.280 nan 0.000 0.614 53 W N 1.624 122.547 121.300 -0.628 0.000 2.543 53 W HA 0.277 4.937 4.660 0.000 0.000 0.318 53 W C -1.981 174.181 176.519 -0.595 0.000 1.002 53 W CA -0.675 56.417 57.345 -0.422 0.000 1.302 53 W CB 0.947 30.285 29.460 -0.204 0.000 1.299 53 W HN 0.056 nan 8.180 nan 0.000 0.424 54 Y N 7.145 127.306 120.300 -0.233 0.000 2.555 54 Y HA 0.245 4.795 4.550 -0.000 0.000 0.326 54 Y C -1.399 174.346 175.900 -0.259 0.000 0.984 54 Y CA -2.368 55.636 58.100 -0.160 0.000 1.298 54 Y CB 0.832 39.228 38.460 -0.106 0.000 1.094 54 Y HN 0.196 nan 8.280 nan 0.000 0.500 55 P HA -0.207 nan 4.420 nan 0.000 0.222 55 P C 0.867 178.253 177.300 0.143 0.000 1.147 55 P CA 1.514 64.621 63.100 0.012 0.000 0.790 55 P CB 0.496 32.274 31.700 0.129 0.000 0.780 56 E N 0.672 120.934 120.200 0.104 0.000 2.371 56 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 56 E C 0.741 177.358 176.600 0.028 0.000 1.012 56 E CA 0.828 57.272 56.400 0.074 0.000 0.860 56 E CB -0.145 29.596 29.700 0.068 0.000 0.811 56 E HN 0.109 nan 8.360 nan 0.000 0.502 57 K N 1.555 121.962 120.400 0.010 0.000 3.098 57 K HA 0.228 4.548 4.320 -0.000 0.000 0.170 57 K C -2.120 174.413 176.600 -0.111 0.000 1.106 57 K CA -2.104 54.160 56.287 -0.039 0.000 0.864 57 K CB 1.204 33.660 32.500 -0.073 0.000 1.047 57 K HN -0.239 nan 8.250 nan 0.000 0.609 58 P HA -0.245 nan 4.420 nan 0.000 0.219 58 P C 0.417 177.287 177.300 -0.717 0.000 1.153 58 P CA 1.593 64.360 63.100 -0.556 0.000 0.865 58 P CB 0.009 31.307 31.700 -0.670 0.000 0.788 59 Y N -0.797 119.466 120.300 -0.062 0.000 2.461 59 Y HA 0.193 4.743 4.550 -0.000 0.000 0.277 59 Y C 1.449 177.329 175.900 -0.033 0.000 1.182 59 Y CA -0.430 57.635 58.100 -0.058 0.000 1.276 59 Y CB -0.250 38.165 38.460 -0.075 0.000 1.087 59 Y HN -0.104 nan 8.280 nan 0.000 0.519 60 K N 0.785 121.188 120.400 0.005 0.000 2.349 60 K HA 0.329 4.649 4.320 -0.000 0.000 0.288 60 K C 1.024 177.684 176.600 0.100 0.000 1.058 60 K CA 0.793 57.074 56.287 -0.011 0.000 0.953 60 K CB 0.172 32.555 32.500 -0.196 0.000 0.997 60 K HN 0.449 nan 8.250 nan 0.000 0.477 61 G N 2.282 111.157 108.800 0.126 0.000 2.157 61 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.248 61 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.248 61 G C 0.795 175.834 174.900 0.231 0.000 0.979 61 G CA 0.598 45.830 45.100 0.220 0.000 0.650 61 G HN 0.667 nan 8.290 nan 0.000 0.529 62 S N -0.072 115.739 115.700 0.186 0.000 2.370 62 S HA -0.010 4.460 4.470 -0.000 0.000 0.226 62 S C 2.637 177.427 174.600 0.317 0.000 1.033 62 S CA 2.227 60.570 58.200 0.238 0.000 1.011 62 S CB -0.618 62.732 63.200 0.249 0.000 0.852 62 S HN 1.552 nan 8.310 nan 0.000 0.457 63 G N -0.326 108.638 108.800 0.274 0.000 2.443 63 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 63 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 63 G C 1.222 176.242 174.900 0.201 0.000 1.131 63 G CA 0.730 45.982 45.100 0.253 0.000 0.775 63 G HN 0.587 nan 8.290 nan 0.000 0.547 64 F N 1.421 121.417 119.950 0.075 0.000 2.163 64 F HA 0.130 4.657 4.527 -0.000 0.000 0.297 64 F C 2.757 178.581 175.800 0.040 0.000 1.094 64 F CA 1.128 59.144 58.000 0.026 0.000 1.290 64 F CB 0.014 38.999 39.000 -0.026 0.000 1.017 64 F HN -0.016 nan 8.300 nan 0.000 0.483 65 R N -0.449 120.065 120.500 0.022 0.000 2.153 65 R HA -0.035 4.305 4.340 -0.000 0.000 0.218 65 R C 0.908 177.248 176.300 0.067 0.000 1.072 65 R CA 0.589 56.641 56.100 -0.080 0.000 0.990 65 R CB -1.007 29.062 30.300 -0.385 0.000 0.889 65 R HN 0.287 nan 8.270 nan 0.000 0.452 66 C N 2.384 121.718 119.300 0.058 0.000 2.437 66 C HA -0.010 4.450 4.460 -0.000 0.000 0.399 66 C C 0.729 175.675 174.990 -0.075 0.000 1.478 66 C CA -0.352 58.630 59.018 -0.060 0.000 1.538 66 C CB -0.983 26.655 27.740 -0.170 0.000 2.506 66 C HN 0.299 nan 8.230 nan 0.000 0.603 67 I N 6.609 127.131 120.570 -0.080 0.000 2.301 67 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 67 I C 0.244 176.313 176.117 -0.081 0.000 1.046 67 I CA 0.237 61.509 61.300 -0.047 0.000 1.282 67 I CB 0.154 38.149 38.000 -0.008 0.000 1.409 67 I HN 0.746 nan 8.210 nan 0.000 0.484 68 H N 7.102 126.085 119.070 -0.144 0.000 2.569 68 H HA 0.664 5.220 4.556 -0.000 0.000 0.357 68 H C -1.024 174.252 175.328 -0.087 0.000 1.153 68 H CA -0.544 55.419 56.048 -0.143 0.000 1.193 68 H CB 1.654 31.337 29.762 -0.132 0.000 1.602 68 H HN 0.447 nan 8.280 nan 0.000 0.523 69 I N 5.216 125.337 120.570 -0.749 0.000 2.560 69 I HA 0.334 4.504 4.170 -0.000 0.000 0.278 69 I C 0.151 175.912 176.117 -0.593 0.000 1.089 69 I CA -0.059 60.968 61.300 -0.454 0.000 1.086 69 I CB 1.461 39.301 38.000 -0.266 0.000 1.202 69 I HN 0.827 nan 8.210 nan 0.000 0.471 70 G N 3.512 112.092 108.800 -0.366 0.000 2.581 70 G HA2 0.135 4.095 3.960 -0.000 0.000 0.194 70 G HA3 0.135 4.095 3.960 -0.000 0.000 0.194 70 G C 0.719 175.629 174.900 0.016 0.000 1.814 70 G CA 0.182 45.231 45.100 -0.085 0.000 0.745 70 G HN 0.331 nan 8.290 nan 0.000 0.802 71 E N 0.548 120.803 120.200 0.091 0.000 2.107 71 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 71 E C 0.372 176.990 176.600 0.030 0.000 0.982 71 E CA 0.922 57.352 56.400 0.051 0.000 0.809 71 E CB 0.132 29.866 29.700 0.057 0.000 0.756 71 E HN 0.171 nan 8.360 nan 0.000 0.459 72 K N 0.092 120.519 120.400 0.044 0.000 2.400 72 K HA 0.435 4.754 4.320 -0.000 0.000 0.246 72 K C -0.438 176.164 176.600 0.003 0.000 0.995 72 K CA -1.028 55.272 56.287 0.022 0.000 0.840 72 K CB 2.204 34.722 32.500 0.030 0.000 1.293 72 K HN -0.250 nan 8.250 nan 0.000 0.445 73 V N 2.027 121.935 119.914 -0.011 0.000 2.406 73 V HA 0.020 4.140 4.120 -0.000 0.000 0.272 73 V C 0.272 176.358 176.094 -0.013 0.000 1.043 73 V CA -0.713 61.571 62.300 -0.026 0.000 0.915 73 V CB 1.023 32.831 31.823 -0.025 0.000 0.988 73 V HN 0.625 nan 8.190 nan 0.000 0.466 74 D N 7.148 127.537 120.400 -0.018 0.000 2.583 74 D HA -0.010 4.630 4.640 -0.000 0.000 0.232 74 D C -1.453 174.832 176.300 -0.024 0.000 1.128 74 D CA -1.156 52.834 54.000 -0.016 0.000 0.859 74 D CB 1.692 42.477 40.800 -0.025 0.000 1.169 74 D HN 0.233 nan 8.370 nan 0.000 0.481 75 P HA -0.210 nan 4.420 nan 0.000 0.217 75 P C 1.495 178.769 177.300 -0.043 0.000 1.151 75 P CA 1.677 64.759 63.100 -0.030 0.000 0.849 75 P CB 0.032 31.713 31.700 -0.031 0.000 0.787 76 V N -3.458 116.418 119.914 -0.064 0.000 2.407 76 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 76 V C 2.037 178.081 176.094 -0.083 0.000 1.055 76 V CA 1.768 64.013 62.300 -0.091 0.000 1.049 76 V CB -1.458 30.292 31.823 -0.122 0.000 0.662 76 V HN -0.002 nan 8.190 nan 0.000 0.455 77 I N 0.790 121.338 120.570 -0.037 0.000 2.286 77 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 77 I C 2.760 178.914 176.117 0.061 0.000 1.104 77 I CA 1.531 62.849 61.300 0.030 0.000 1.397 77 I CB -1.249 36.786 38.000 0.057 0.000 1.072 77 I HN 0.457 nan 8.210 nan 0.000 0.417 78 E N 0.582 120.795 120.200 0.020 0.000 2.051 78 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 78 E C 2.174 178.784 176.600 0.016 0.000 0.991 78 E CA 1.200 57.613 56.400 0.021 0.000 0.799 78 E CB -0.141 29.561 29.700 0.002 0.000 0.748 78 E HN 0.545 nan 8.360 nan 0.000 0.449 79 Q N 0.214 120.007 119.800 -0.012 0.000 2.124 79 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 79 Q C 2.185 178.162 176.000 -0.040 0.000 0.977 79 Q CA 1.324 57.110 55.803 -0.027 0.000 0.850 79 Q CB -0.139 28.572 28.738 -0.046 0.000 0.901 79 Q HN 0.243 nan 8.270 nan 0.000 0.429 80 A N 0.283 123.056 122.820 -0.077 0.000 1.902 80 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 80 A C 2.226 179.824 177.584 0.023 0.000 1.181 80 A CA 1.789 53.723 52.037 -0.171 0.000 0.623 80 A CB -0.496 18.220 19.000 -0.473 0.000 0.818 80 A HN 0.272 nan 8.150 nan 0.000 0.443 81 S N -0.451 115.365 115.700 0.194 0.000 2.345 81 S HA -0.146 4.324 4.470 -0.000 0.000 0.220 81 S C 2.005 176.669 174.600 0.107 0.000 1.031 81 S CA 1.496 59.844 58.200 0.248 0.000 0.996 81 S CB -0.282 63.016 63.200 0.162 0.000 0.882 81 S HN 0.671 nan 8.310 nan 0.000 0.445 82 K N 1.224 121.656 120.400 0.054 0.000 1.991 82 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 82 K C 1.979 178.590 176.600 0.018 0.000 1.049 82 K CA 1.432 57.734 56.287 0.025 0.000 0.932 82 K CB -0.133 32.373 32.500 0.009 0.000 0.717 82 K HN 0.141 nan 8.250 nan 0.000 0.441 83 E N 0.428 120.632 120.200 0.005 0.000 2.160 83 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 83 E C 1.806 178.409 176.600 0.005 0.000 0.991 83 E CA 1.580 57.975 56.400 -0.008 0.000 0.810 83 E CB -0.098 29.581 29.700 -0.036 0.000 0.742 83 E HN 0.454 nan 8.360 nan 0.000 0.466 84 S N -1.132 114.590 115.700 0.037 0.000 2.605 84 S HA 0.268 4.738 4.470 -0.000 0.000 0.217 84 S C 1.395 176.027 174.600 0.052 0.000 0.958 84 S CA 0.448 58.684 58.200 0.060 0.000 0.919 84 S CB 0.362 63.648 63.200 0.143 0.000 0.780 84 S HN 0.256 nan 8.310 nan 0.000 0.507 85 G N 1.133 109.954 108.800 0.036 0.000 2.198 85 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 85 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 85 G C -0.193 174.715 174.900 0.013 0.000 1.025 85 G CA 0.486 45.597 45.100 0.019 0.000 0.769 85 G HN 0.572 nan 8.290 nan 0.000 0.507 86 L N 0.002 121.238 121.223 0.022 0.000 2.334 86 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 86 L C -0.122 176.736 176.870 -0.020 0.000 1.036 86 L CA -1.230 53.602 54.840 -0.013 0.000 0.807 86 L CB 1.129 43.162 42.059 -0.045 0.000 1.231 86 L HN -0.061 nan 8.230 nan 0.000 0.438 87 D N 1.599 121.975 120.400 -0.038 0.000 2.390 87 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 87 D C 1.001 177.271 176.300 -0.050 0.000 1.144 87 D CA -0.122 53.856 54.000 -0.036 0.000 0.880 87 D CB 1.659 42.436 40.800 -0.038 0.000 1.182 87 D HN 0.364 nan 8.370 nan 0.000 0.451 88 I N 2.542 123.091 120.570 -0.035 0.000 2.236 88 I HA -0.313 3.857 4.170 -0.000 0.000 0.249 88 I C 1.285 177.364 176.117 -0.063 0.000 1.102 88 I CA 1.732 63.008 61.300 -0.041 0.000 1.365 88 I CB -0.003 37.982 38.000 -0.025 0.000 1.051 88 I HN 0.267 nan 8.210 nan 0.000 0.420 89 D N 0.529 120.894 120.400 -0.057 0.000 2.178 89 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 89 D C 1.691 177.940 176.300 -0.084 0.000 0.980 89 D CA 1.299 55.261 54.000 -0.063 0.000 0.842 89 D CB -0.411 40.359 40.800 -0.049 0.000 0.948 89 D HN 0.453 nan 8.370 nan 0.000 0.472 90 D N -0.317 120.025 120.400 -0.096 0.000 2.348 90 D HA -0.034 4.606 4.640 -0.000 0.000 0.216 90 D C 1.821 178.013 176.300 -0.181 0.000 0.970 90 D CA 0.213 54.140 54.000 -0.122 0.000 0.889 90 D CB 0.732 41.460 40.800 -0.119 0.000 0.912 90 D HN 0.138 nan 8.370 nan 0.000 0.524 91 V N 0.138 119.937 119.914 -0.192 0.000 2.784 91 V HA -0.018 4.102 4.120 -0.000 0.000 0.231 91 V C 2.355 178.337 176.094 -0.186 0.000 1.128 91 V CA 0.377 62.520 62.300 -0.261 0.000 1.178 91 V CB -0.199 31.449 31.823 -0.291 0.000 0.943 91 V HN -0.057 nan 8.190 nan 0.000 0.500 92 R N 1.345 121.764 120.500 -0.134 0.000 2.103 92 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 92 R C 2.101 178.327 176.300 -0.124 0.000 1.142 92 R CA 2.298 58.326 56.100 -0.120 0.000 0.960 92 R CB -1.040 29.208 30.300 -0.087 0.000 0.858 92 R HN 0.494 nan 8.270 nan 0.000 0.439 93 G N -0.228 108.508 108.800 -0.107 0.000 2.448 93 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 93 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 93 G C 1.084 175.926 174.900 -0.096 0.000 1.127 93 G CA 0.746 45.792 45.100 -0.090 0.000 0.766 93 G HN 0.364 nan 8.290 nan 0.000 0.552 94 N N -0.345 118.284 118.700 -0.119 0.000 2.299 94 N HA 0.187 4.927 4.740 -0.000 0.000 0.187 94 N C 0.546 175.966 175.510 -0.151 0.000 1.099 94 N CA 0.017 53.008 53.050 -0.098 0.000 0.867 94 N CB 0.581 39.012 38.487 -0.093 0.000 0.974 94 N HN 0.253 nan 8.380 nan 0.000 0.477 95 L N 1.685 122.757 121.223 -0.252 0.000 2.387 95 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 95 L C -1.884 174.749 176.870 -0.396 0.000 1.059 95 L CA -1.768 52.785 54.840 -0.478 0.000 0.801 95 L CB 1.092 42.918 42.059 -0.388 0.000 1.223 95 L HN -0.091 nan 8.230 nan 0.000 0.456 96 P HA 0.113 nan 4.420 nan 0.000 0.274 96 P C -1.456 175.745 177.300 -0.165 0.000 1.231 96 P CA -0.509 62.443 63.100 -0.247 0.000 0.790 96 P CB 0.676 32.260 31.700 -0.193 0.000 0.951 97 Q N 0.253 119.996 119.800 -0.096 0.000 2.306 97 Q HA 0.116 4.456 4.340 -0.000 0.000 0.241 97 Q C -0.045 175.913 176.000 -0.071 0.000 0.948 97 Q CA -0.374 55.379 55.803 -0.083 0.000 0.886 97 Q CB 0.258 28.968 28.738 -0.047 0.000 1.227 97 Q HN 0.441 nan 8.270 nan 0.000 0.457 98 D N 0.958 121.297 120.400 -0.102 0.000 2.697 98 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 98 D C -1.000 175.240 176.300 -0.101 0.000 1.167 98 D CA 0.661 54.607 54.000 -0.091 0.000 0.656 98 D CB -0.800 40.016 40.800 0.027 0.000 1.025 98 D HN 0.233 nan 8.370 nan 0.000 0.419 99 L N 0.020 121.107 121.223 -0.226 0.000 2.334 99 L HA 0.461 4.801 4.340 -0.000 0.000 0.277 99 L C -0.208 176.528 176.870 -0.223 0.000 1.075 99 L CA 0.142 54.901 54.840 -0.135 0.000 0.804 99 L CB 1.914 43.907 42.059 -0.111 0.000 1.174 99 L HN -0.068 nan 8.230 nan 0.000 0.438 100 S N 3.427 119.043 115.700 -0.139 0.000 2.594 100 S HA 0.714 5.184 4.470 -0.000 0.000 0.296 100 S C -1.187 173.111 174.600 -0.503 0.000 1.124 100 S CA -0.554 57.403 58.200 -0.404 0.000 1.011 100 S CB 1.746 64.520 63.200 -0.709 0.000 1.016 100 S HN 0.420 nan 8.310 nan 0.000 0.485 101 V N 3.979 123.618 119.914 -0.457 0.000 2.407 101 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 101 V C -0.901 175.072 176.094 -0.202 0.000 1.018 101 V CA -0.675 61.507 62.300 -0.196 0.000 0.842 101 V CB 1.124 32.941 31.823 -0.009 0.000 0.996 101 V HN 0.817 nan 8.190 nan 0.000 0.426 102 W N 5.583 126.971 121.300 0.148 0.000 2.335 102 W HA 0.607 5.267 4.660 -0.000 0.000 0.307 102 W C -0.501 176.125 176.519 0.178 0.000 1.117 102 W CA -0.740 56.694 57.345 0.149 0.000 1.228 102 W CB 1.655 31.194 29.460 0.132 0.000 1.240 102 W HN 0.436 nan 8.180 nan 0.000 0.468 103 I N 4.733 125.532 120.570 0.382 0.000 2.405 103 I HA 0.155 4.325 4.170 -0.000 0.000 0.280 103 I C -0.303 175.986 176.117 0.286 0.000 1.027 103 I CA -0.218 61.318 61.300 0.393 0.000 1.161 103 I CB 0.775 39.088 38.000 0.522 0.000 1.300 103 I HN 0.176 nan 8.210 nan 0.000 0.463 104 D N 6.874 127.366 120.400 0.154 0.000 2.477 104 D HA 0.413 5.053 4.640 -0.000 0.000 0.234 104 D C -2.686 173.347 176.300 -0.445 0.000 1.048 104 D CA -1.645 52.195 54.000 -0.267 0.000 0.959 104 D CB 1.943 42.609 40.800 -0.222 0.000 1.408 104 D HN 0.058 nan 8.370 nan 0.000 0.496 105 P HA 0.035 nan 4.420 nan 0.000 0.264 105 P C -0.175 176.950 177.300 -0.291 0.000 1.193 105 P CA 0.180 62.782 63.100 -0.830 0.000 0.763 105 P CB -0.022 31.052 31.700 -1.044 0.000 0.810 106 F N -0.162 119.875 119.950 0.145 0.000 2.973 106 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 106 F C 0.586 176.395 175.800 0.015 0.000 0.737 106 F CA 1.302 59.383 58.000 0.134 0.000 1.151 106 F CB -1.884 37.115 39.000 -0.002 0.000 1.440 106 F HN 0.384 nan 8.300 nan 0.000 0.367 107 E N 0.038 120.385 120.200 0.245 0.000 2.451 107 E HA 0.579 4.929 4.350 -0.000 0.000 0.295 107 E C -1.722 175.065 176.600 0.312 0.000 0.966 107 E CA -0.555 55.959 56.400 0.190 0.000 0.808 107 E CB 1.943 31.740 29.700 0.162 0.000 1.242 107 E HN -0.064 nan 8.360 nan 0.000 0.412 108 V N 3.119 123.250 119.914 0.361 0.000 2.531 108 V HA 0.650 4.770 4.120 -0.000 0.000 0.301 108 V C -0.345 175.925 176.094 0.293 0.000 1.034 108 V CA -0.353 62.158 62.300 0.352 0.000 0.865 108 V CB 1.554 33.596 31.823 0.365 0.000 0.995 108 V HN 0.756 nan 8.190 nan 0.000 0.424 109 S N 4.029 119.924 115.700 0.326 0.000 2.671 109 S HA 0.949 5.419 4.470 -0.000 0.000 0.277 109 S C -1.180 173.679 174.600 0.432 0.000 1.165 109 S CA -0.780 57.603 58.200 0.306 0.000 0.822 109 S CB 2.433 65.766 63.200 0.222 0.000 1.150 109 S HN 1.186 nan 8.310 nan 0.000 0.479 110 Y N -1.279 119.126 120.300 0.175 0.000 2.705 110 Y HA 0.811 5.361 4.550 -0.000 0.000 0.332 110 Y C -1.288 174.754 175.900 0.236 0.000 1.221 110 Y CA -0.933 57.229 58.100 0.104 0.000 1.059 110 Y CB 1.150 39.415 38.460 -0.326 0.000 1.298 110 Y HN 0.983 nan 8.280 nan 0.000 0.459 111 Q N 1.597 121.556 119.800 0.264 0.000 2.320 111 Q HA 0.576 4.916 4.340 -0.000 0.000 0.272 111 Q C -2.304 173.837 176.000 0.236 0.000 1.023 111 Q CA -0.685 55.231 55.803 0.189 0.000 0.855 111 Q CB 2.497 31.445 28.738 0.351 0.000 1.367 111 Q HN 0.883 nan 8.270 nan 0.000 0.406 112 I N 3.165 123.860 120.570 0.207 0.000 2.354 112 I HA 0.668 4.838 4.170 -0.000 0.000 0.286 112 I C 0.066 176.257 176.117 0.123 0.000 1.007 112 I CA -0.235 61.175 61.300 0.184 0.000 1.167 112 I CB 1.653 39.792 38.000 0.231 0.000 1.320 112 I HN 0.863 nan 8.210 nan 0.000 0.458 113 G N 4.430 113.291 108.800 0.101 0.000 2.911 113 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 113 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 113 G C 0.086 175.052 174.900 0.111 0.000 1.136 113 G CA -0.582 44.571 45.100 0.089 0.000 0.764 113 G HN 0.715 nan 8.290 nan 0.000 0.626 114 E N 0.364 120.627 120.200 0.105 0.000 2.130 114 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 114 E C 2.022 178.681 176.600 0.099 0.000 0.998 114 E CA 1.969 58.437 56.400 0.114 0.000 0.806 114 E CB -0.015 29.738 29.700 0.087 0.000 0.738 114 E HN 0.584 nan 8.360 nan 0.000 0.459 115 K N -0.672 119.773 120.400 0.075 0.000 2.455 115 K HA 0.259 4.579 4.320 -0.000 0.000 0.206 115 K C 0.288 176.920 176.600 0.053 0.000 1.027 115 K CA 0.057 56.378 56.287 0.057 0.000 1.113 115 K CB 1.292 33.816 32.500 0.040 0.000 0.850 115 K HN 0.046 nan 8.250 nan 0.000 0.503 116 G N 2.951 111.794 108.800 0.071 0.000 2.606 116 G HA2 0.169 4.129 3.960 -0.000 0.000 0.252 116 G HA3 0.169 4.129 3.960 -0.000 0.000 0.252 116 G C -2.336 172.589 174.900 0.042 0.000 1.206 116 G CA -0.910 44.226 45.100 0.061 0.000 0.861 116 G HN -0.062 nan 8.290 nan 0.000 0.561 117 P HA 0.207 nan 4.420 nan 0.000 0.274 117 P C -0.459 176.809 177.300 -0.053 0.000 1.237 117 P CA -0.326 62.762 63.100 -0.021 0.000 0.793 117 P CB 1.398 33.082 31.700 -0.027 0.000 0.977 118 V N 3.418 123.288 119.914 -0.074 0.000 2.406 118 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 118 V C 0.718 176.711 176.094 -0.168 0.000 1.043 118 V CA -0.175 62.065 62.300 -0.101 0.000 0.915 118 V CB 0.607 32.353 31.823 -0.127 0.000 0.988 118 V HN 0.457 nan 8.190 nan 0.000 0.466 119 K N 4.056 124.261 120.400 -0.325 0.000 2.213 119 K HA 0.470 4.790 4.320 -0.000 0.000 0.270 119 K C -0.902 175.603 176.600 -0.159 0.000 1.002 119 K CA -0.488 55.604 56.287 -0.326 0.000 0.868 119 K CB 1.788 33.898 32.500 -0.650 0.000 1.093 119 K HN 0.445 nan 8.250 nan 0.000 0.454 120 V N 6.761 126.656 119.914 -0.032 0.000 2.432 120 V HA 0.146 4.266 4.120 -0.000 0.000 0.271 120 V C 1.583 177.753 176.094 0.126 0.000 1.046 120 V CA -0.115 62.215 62.300 0.051 0.000 0.945 120 V CB 1.028 32.865 31.823 0.023 0.000 0.992 120 V HN 0.718 nan 8.190 nan 0.000 0.471 121 L N 4.531 125.872 121.223 0.197 0.000 2.354 121 L HA 0.265 4.604 4.340 -0.000 0.000 0.212 121 L C 0.144 177.190 176.870 0.293 0.000 1.091 121 L CA 0.680 55.667 54.840 0.245 0.000 0.828 121 L CB 0.198 42.400 42.059 0.238 0.000 0.973 121 L HN 0.712 nan 8.230 nan 0.000 0.461 122 Y N -1.052 119.330 120.300 0.137 0.000 2.521 122 Y HA 0.589 5.139 4.550 -0.000 0.000 0.332 122 Y C -1.739 174.244 175.900 0.139 0.000 1.121 122 Y CA -1.377 56.803 58.100 0.133 0.000 1.037 122 Y CB 1.443 39.988 38.460 0.142 0.000 1.330 122 Y HN -0.348 nan 8.280 nan 0.000 0.452 123 V N 4.921 124.282 119.914 -0.922 0.000 3.048 123 V HA 0.518 4.638 4.120 -0.000 0.000 0.303 123 V C -1.751 173.928 176.094 -0.692 0.000 1.214 123 V CA -0.313 61.541 62.300 -0.744 0.000 0.984 123 V CB 2.260 33.936 31.823 -0.246 0.000 1.054 123 V HN 1.006 nan 8.190 nan 0.000 0.430 124 D N 1.865 122.042 120.400 -0.371 0.000 2.616 124 D HA 0.442 5.082 4.640 -0.000 0.000 0.260 124 D C -0.366 175.895 176.300 -0.065 0.000 1.158 124 D CA -0.318 53.635 54.000 -0.078 0.000 1.085 124 D CB 1.459 42.379 40.800 0.200 0.000 1.222 124 D HN 0.662 nan 8.370 nan 0.000 0.626 125 D N 0.000 120.378 120.400 -0.036 0.000 6.856 125 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 125 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 125 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683