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 3kff_1_A DATA FIRST_RESID 10 DATA SEQUENCE LNVEKINGEW FSILLASDKR EKIEEHGSMR VFVEHIHVLE NSLAFKFHTV DATA SEQUENCE IDGEcSEIFL VADKTEKAGE YSVMYDGFNT FTILKTDYDN YIMFHLINEK DATA SEQUENCE DGKTFQLMEL YGRKADLNSD IKEKFVKLCE EHGIIKENII DLTKTNRcLK DATA SEQUENCE AR 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.984 176.870 0.189 0.000 1.165 10 L CA 0.000 54.958 54.840 0.197 0.000 0.813 10 L CB 0.000 42.156 42.059 0.162 0.000 0.961 11 N N 4.058 122.895 118.700 0.227 0.000 2.801 11 N HA 0.154 4.892 4.740 -0.003 0.000 0.235 11 N C 0.684 176.220 175.510 0.043 0.000 1.069 11 N CA 0.213 53.294 53.050 0.051 0.000 0.946 11 N CB 1.395 39.825 38.487 -0.095 0.000 1.212 11 N HN 0.622 nan 8.380 nan 0.000 0.509 12 V N 3.137 123.119 119.914 0.113 0.000 2.594 12 V HA -0.125 3.993 4.120 -0.003 0.000 0.253 12 V C 1.730 177.880 176.094 0.093 0.000 1.069 12 V CA 1.607 64.000 62.300 0.156 0.000 1.082 12 V CB -0.208 31.736 31.823 0.202 0.000 0.680 12 V HN 0.529 nan 8.190 nan 0.000 0.469 13 E N 0.339 120.555 120.200 0.027 0.000 2.209 13 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 13 E C 2.088 178.669 176.600 -0.033 0.000 0.993 13 E CA 1.191 57.591 56.400 -0.001 0.000 0.819 13 E CB -0.251 29.431 29.700 -0.030 0.000 0.745 13 E HN 0.630 nan 8.360 nan 0.000 0.477 14 K N 0.607 120.920 120.400 -0.146 0.000 2.525 14 K HA 0.022 4.340 4.320 -0.003 0.000 0.192 14 K C 1.984 178.639 176.600 0.091 0.000 1.029 14 K CA 0.326 56.473 56.287 -0.233 0.000 1.029 14 K CB -0.099 31.879 32.500 -0.870 0.000 0.814 14 K HN 0.274 nan 8.250 nan 0.000 0.503 15 I N -2.168 118.553 120.570 0.253 0.000 3.684 15 I HA 0.038 4.206 4.170 -0.003 0.000 0.304 15 I C 0.262 176.657 176.117 0.463 0.000 1.278 15 I CA -0.400 61.193 61.300 0.488 0.000 1.272 15 I CB -0.231 38.010 38.000 0.401 0.000 1.029 15 I HN -0.110 nan 8.210 nan 0.000 0.458 16 N N 1.962 120.802 118.700 0.233 0.000 2.395 16 N HA 0.416 5.154 4.740 -0.003 0.000 0.246 16 N C 0.384 175.982 175.510 0.146 0.000 1.246 16 N CA 1.908 55.064 53.050 0.176 0.000 0.879 16 N CB 0.511 39.033 38.487 0.060 0.000 1.098 16 N HN 0.672 nan 8.380 nan 0.000 0.444 17 G N 1.363 110.256 108.800 0.155 0.000 2.378 17 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.198 17 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.198 17 G C -1.388 173.514 174.900 0.004 0.000 1.223 17 G CA -0.719 44.403 45.100 0.036 0.000 1.088 17 G HN 0.604 nan 8.290 nan 0.000 0.530 18 E N -0.432 119.675 120.200 -0.156 0.000 2.283 18 E HA 0.521 4.869 4.350 -0.003 0.000 0.278 18 E C -0.913 175.466 176.600 -0.368 0.000 1.027 18 E CA 0.009 56.304 56.400 -0.175 0.000 0.843 18 E CB 1.218 30.818 29.700 -0.167 0.000 1.062 18 E HN 0.418 nan 8.360 nan 0.000 0.401 19 W N 1.451 122.639 121.300 -0.188 0.000 3.047 19 W HA 0.467 5.126 4.660 -0.002 0.000 0.341 19 W C -1.024 175.281 176.519 -0.357 0.000 1.225 19 W CA -0.574 56.708 57.345 -0.105 0.000 1.150 19 W CB 1.159 30.585 29.460 -0.057 0.000 1.470 19 W HN 0.353 nan 8.180 nan 0.000 0.578 20 F N 0.846 120.921 119.950 0.209 0.000 2.551 20 F HA 0.474 4.998 4.527 -0.003 0.000 0.316 20 F C 0.304 176.145 175.800 0.068 0.000 1.089 20 F CA -1.047 56.999 58.000 0.076 0.000 0.915 20 F CB 1.899 40.946 39.000 0.077 0.000 1.186 20 F HN -0.046 nan 8.300 nan 0.000 0.456 21 S N 3.526 119.339 115.700 0.189 0.000 2.505 21 S HA 0.403 4.871 4.470 -0.003 0.000 0.276 21 S C 0.981 175.734 174.600 0.255 0.000 1.274 21 S CA -0.408 57.938 58.200 0.244 0.000 1.053 21 S CB 0.410 63.778 63.200 0.280 0.000 0.919 21 S HN 0.448 nan 8.310 nan 0.000 0.490 22 I N 1.814 122.518 120.570 0.225 0.000 3.393 22 I HA 0.272 4.440 4.170 -0.003 0.000 0.250 22 I C 0.077 176.229 176.117 0.060 0.000 1.122 22 I CA 0.529 61.898 61.300 0.114 0.000 1.484 22 I CB -0.209 37.839 38.000 0.080 0.000 1.468 22 I HN 0.366 nan 8.210 nan 0.000 0.461 23 L N 2.112 123.317 121.223 -0.030 0.000 2.346 23 L HA 0.567 4.905 4.340 -0.003 0.000 0.274 23 L C -1.200 175.691 176.870 0.035 0.000 1.007 23 L CA -0.689 54.137 54.840 -0.022 0.000 0.818 23 L CB 2.842 44.848 42.059 -0.089 0.000 1.284 23 L HN 0.049 nan 8.230 nan 0.000 0.424 24 L N 2.671 123.984 121.223 0.149 0.000 2.410 24 L HA 0.913 5.251 4.340 -0.003 0.000 0.270 24 L C -0.982 176.000 176.870 0.187 0.000 0.983 24 L CA -0.117 54.822 54.840 0.165 0.000 0.822 24 L CB 1.795 43.931 42.059 0.128 0.000 1.285 24 L HN 0.709 nan 8.230 nan 0.000 0.409 25 A N 2.985 125.921 122.820 0.193 0.000 2.515 25 A HA 0.916 5.234 4.320 -0.003 0.000 0.298 25 A C -1.189 176.447 177.584 0.088 0.000 1.059 25 A CA -0.304 51.818 52.037 0.142 0.000 0.698 25 A CB 1.943 21.035 19.000 0.153 0.000 1.289 25 A HN 0.762 nan 8.150 nan 0.000 0.404 26 S N -0.323 115.410 115.700 0.055 0.000 2.547 26 S HA 0.488 4.956 4.470 -0.003 0.000 0.270 26 S C -0.777 173.846 174.600 0.038 0.000 1.150 26 S CA 0.097 58.330 58.200 0.054 0.000 0.850 26 S CB 1.368 64.571 63.200 0.005 0.000 1.118 26 S HN 0.890 nan 8.310 nan 0.000 0.461 27 D N 1.792 122.236 120.400 0.072 0.000 2.328 27 D HA 0.115 4.753 4.640 -0.003 0.000 0.226 27 D C 0.270 176.578 176.300 0.014 0.000 1.066 27 D CA 0.273 54.307 54.000 0.056 0.000 0.861 27 D CB -0.000 40.854 40.800 0.090 0.000 0.912 27 D HN 0.356 nan 8.370 nan 0.000 0.521 28 K N 0.751 121.110 120.400 -0.069 0.000 2.646 28 K HA 0.241 4.559 4.320 -0.003 0.000 0.210 28 K C 0.673 177.136 176.600 -0.228 0.000 1.020 28 K CA -0.638 55.535 56.287 -0.190 0.000 1.040 28 K CB 0.751 33.022 32.500 -0.381 0.000 1.253 28 K HN -0.203 nan 8.250 nan 0.000 0.532 29 R N 1.979 122.406 120.500 -0.121 0.000 2.120 29 R HA -0.147 4.191 4.340 -0.003 0.000 0.234 29 R C 1.406 177.643 176.300 -0.106 0.000 1.123 29 R CA 2.138 58.185 56.100 -0.087 0.000 0.975 29 R CB 0.186 30.460 30.300 -0.042 0.000 0.866 29 R HN 0.710 nan 8.270 nan 0.000 0.446 30 E N 0.247 120.372 120.200 -0.124 0.000 2.209 30 E HA -0.206 4.142 4.350 -0.003 0.000 0.196 30 E C 1.111 177.629 176.600 -0.136 0.000 0.993 30 E CA 0.877 57.213 56.400 -0.106 0.000 0.819 30 E CB -0.054 29.588 29.700 -0.097 0.000 0.745 30 E HN 0.136 nan 8.360 nan 0.000 0.477 31 K N 1.101 121.357 120.400 -0.241 0.000 2.283 31 K HA -0.043 4.275 4.320 -0.003 0.000 0.202 31 K C 2.165 178.682 176.600 -0.139 0.000 1.048 31 K CA 1.094 57.226 56.287 -0.258 0.000 0.948 31 K CB -0.145 32.013 32.500 -0.570 0.000 0.742 31 K HN 0.563 nan 8.250 nan 0.000 0.458 32 I N -2.667 117.841 120.570 -0.104 0.000 4.082 32 I HA 0.220 4.388 4.170 -0.003 0.000 0.337 32 I C 0.209 176.318 176.117 -0.013 0.000 1.352 32 I CA -0.502 60.769 61.300 -0.049 0.000 1.097 32 I CB 0.257 38.245 38.000 -0.020 0.000 1.048 32 I HN -0.191 nan 8.210 nan 0.000 0.393 33 E N 2.492 122.683 120.200 -0.015 0.000 2.421 33 E HA 0.152 4.500 4.350 -0.003 0.000 0.253 33 E C -0.250 176.371 176.600 0.035 0.000 1.277 33 E CA -0.405 56.005 56.400 0.017 0.000 0.968 33 E CB 0.531 30.238 29.700 0.012 0.000 1.040 33 E HN 0.326 nan 8.360 nan 0.000 0.512 34 E N 0.663 120.903 120.200 0.066 0.000 2.442 34 E HA -0.092 4.256 4.350 -0.003 0.000 0.262 34 E C -0.209 176.477 176.600 0.143 0.000 1.004 34 E CA 0.323 56.766 56.400 0.072 0.000 0.928 34 E CB 0.187 29.959 29.700 0.121 0.000 0.937 34 E HN 0.524 nan 8.360 nan 0.000 0.446 35 H N -0.916 118.157 119.070 0.005 0.000 3.631 35 H HA -0.146 4.408 4.556 -0.004 0.000 0.202 35 H C 0.602 175.912 175.328 -0.030 0.000 1.029 35 H CA 0.777 56.819 56.048 -0.010 0.000 1.208 35 H CB -1.466 28.290 29.762 -0.010 0.000 1.124 35 H HN 0.675 nan 8.280 nan 0.000 0.329 36 G N 0.433 109.251 108.800 0.030 0.000 2.467 36 G HA2 0.293 4.251 3.960 -0.003 0.000 0.257 36 G HA3 0.293 4.251 3.960 -0.003 0.000 0.257 36 G C 1.070 175.945 174.900 -0.041 0.000 1.227 36 G CA 0.258 45.346 45.100 -0.020 0.000 0.835 36 G HN 0.311 nan 8.290 nan 0.000 0.556 37 S N 1.536 117.214 115.700 -0.037 0.000 2.419 37 S HA -0.113 4.355 4.470 -0.003 0.000 0.233 37 S C 1.742 176.370 174.600 0.047 0.000 1.016 37 S CA 0.861 59.055 58.200 -0.011 0.000 0.974 37 S CB -0.082 63.076 63.200 -0.070 0.000 0.786 37 S HN 0.368 nan 8.310 nan 0.000 0.492 38 M N 0.777 120.369 119.600 -0.013 0.000 2.431 38 M HA 0.294 4.772 4.480 -0.003 0.000 0.237 38 M C 0.931 177.114 176.300 -0.195 0.000 1.130 38 M CA 0.167 55.424 55.300 -0.072 0.000 1.002 38 M CB -0.754 31.849 32.600 0.004 0.000 1.524 38 M HN 0.317 nan 8.290 nan 0.000 0.482 39 R N 2.369 122.746 120.500 -0.206 0.000 3.266 39 R HA 0.341 4.679 4.340 -0.003 0.000 0.224 39 R C -0.844 175.051 176.300 -0.674 0.000 1.525 39 R CA -0.067 55.862 56.100 -0.285 0.000 1.364 39 R CB -0.192 30.026 30.300 -0.136 0.000 1.276 39 R HN 0.120 nan 8.270 nan 0.000 0.660 40 V N 0.058 119.486 119.914 -0.810 0.000 3.001 40 V HA 0.700 4.818 4.120 -0.003 0.000 0.314 40 V C -1.005 174.596 176.094 -0.822 0.000 1.099 40 V CA -1.157 60.551 62.300 -0.986 0.000 0.989 40 V CB 1.938 33.247 31.823 -0.858 0.000 1.040 40 V HN 0.336 nan 8.190 nan 0.000 0.434 41 F N 1.976 121.988 119.950 0.103 0.000 2.496 41 F HA 0.620 5.145 4.527 -0.003 0.000 0.341 41 F C 0.094 175.926 175.800 0.053 0.000 1.134 41 F CA -1.014 57.038 58.000 0.086 0.000 0.968 41 F CB 1.882 40.915 39.000 0.055 0.000 1.205 41 F HN 0.554 nan 8.300 nan 0.000 0.436 42 V N 3.707 123.602 119.914 -0.032 0.000 2.843 42 V HA 0.074 4.192 4.120 -0.003 0.000 0.305 42 V C 0.577 176.431 176.094 -0.401 0.000 1.065 42 V CA 0.666 62.644 62.300 -0.537 0.000 1.116 42 V CB 1.604 32.843 31.823 -0.973 0.000 0.968 42 V HN 0.967 nan 8.190 nan 0.000 0.487 43 E N 4.119 124.017 120.200 -0.504 0.000 2.354 43 E HA 0.128 4.476 4.350 -0.003 0.000 0.203 43 E C 0.124 176.550 176.600 -0.290 0.000 0.841 43 E CA 0.345 56.513 56.400 -0.387 0.000 1.046 43 E CB 0.481 29.993 29.700 -0.312 0.000 1.040 43 E HN 0.970 nan 8.360 nan 0.000 0.504 44 H N -1.886 116.972 119.070 -0.353 0.000 3.008 44 H HA 0.541 5.094 4.556 -0.003 0.000 0.354 44 H C -0.930 174.183 175.328 -0.358 0.000 1.252 44 H CA -0.923 54.968 56.048 -0.261 0.000 1.117 44 H CB 1.143 30.716 29.762 -0.315 0.000 1.857 44 H HN -0.134 nan 8.280 nan 0.000 0.547 45 I N 2.351 122.948 120.570 0.044 0.000 2.439 45 I HA 0.227 4.395 4.170 -0.003 0.000 0.285 45 I C -0.807 175.304 176.117 -0.010 0.000 1.021 45 I CA -0.441 60.730 61.300 -0.216 0.000 1.091 45 I CB 1.811 39.695 38.000 -0.193 0.000 1.242 45 I HN 0.542 nan 8.210 nan 0.000 0.439 46 H N 4.844 123.831 119.070 -0.138 0.000 2.476 46 H HA 0.432 4.986 4.556 -0.003 0.000 0.328 46 H C -0.686 174.583 175.328 -0.099 0.000 1.073 46 H CA -1.060 54.914 56.048 -0.123 0.000 1.229 46 H CB 2.270 31.944 29.762 -0.146 0.000 1.432 46 H HN 0.243 nan 8.280 nan 0.000 0.477 47 V N 6.317 126.272 119.914 0.070 0.000 2.432 47 V HA 0.141 4.259 4.120 -0.003 0.000 0.271 47 V C 0.216 176.340 176.094 0.050 0.000 1.046 47 V CA -0.189 62.140 62.300 0.049 0.000 0.945 47 V CB 0.235 32.092 31.823 0.056 0.000 0.992 47 V HN 0.519 nan 8.190 nan 0.000 0.471 48 L N 2.738 124.004 121.223 0.073 0.000 2.298 48 L HA 0.521 4.859 4.340 -0.003 0.000 0.268 48 L C 1.568 178.490 176.870 0.086 0.000 1.010 48 L CA -0.650 54.231 54.840 0.069 0.000 0.812 48 L CB 1.187 43.292 42.059 0.077 0.000 1.331 48 L HN 0.540 nan 8.230 nan 0.000 0.450 49 E N 0.659 120.898 120.200 0.066 0.000 2.085 49 E HA -0.254 4.094 4.350 -0.003 0.000 0.194 49 E C 0.950 177.601 176.600 0.084 0.000 0.994 49 E CA 2.069 58.507 56.400 0.063 0.000 0.801 49 E CB 0.164 29.889 29.700 0.042 0.000 0.743 49 E HN 0.661 nan 8.360 nan 0.000 0.453 50 N N -0.732 118.027 118.700 0.097 0.000 2.197 50 N HA 0.040 4.778 4.740 -0.003 0.000 0.228 50 N C -1.506 174.109 175.510 0.175 0.000 1.212 50 N CA 0.192 53.303 53.050 0.101 0.000 0.883 50 N CB 0.968 39.494 38.487 0.065 0.000 1.107 50 N HN 0.109 nan 8.380 nan 0.000 0.519 51 S N -1.165 114.679 115.700 0.241 0.000 2.636 51 S HA 0.516 4.984 4.470 -0.003 0.000 0.268 51 S C -1.510 173.232 174.600 0.237 0.000 1.159 51 S CA -0.976 57.406 58.200 0.304 0.000 0.815 51 S CB 1.169 64.491 63.200 0.203 0.000 1.130 51 S HN 0.003 nan 8.310 nan 0.000 0.471 52 L N 1.060 122.375 121.223 0.153 0.000 2.356 52 L HA 0.810 5.148 4.340 -0.003 0.000 0.277 52 L C -0.231 176.635 176.870 -0.006 0.000 0.996 52 L CA -0.911 53.901 54.840 -0.047 0.000 0.822 52 L CB 1.894 43.814 42.059 -0.232 0.000 1.256 52 L HN 0.992 nan 8.230 nan 0.000 0.413 53 A N 3.604 126.372 122.820 -0.086 0.000 2.260 53 A HA 0.811 5.129 4.320 -0.003 0.000 0.314 53 A C -1.114 176.367 177.584 -0.171 0.000 1.257 53 A CA -0.220 51.834 52.037 0.027 0.000 0.871 53 A CB 0.253 19.326 19.000 0.122 0.000 1.166 53 A HN 0.483 nan 8.150 nan 0.000 0.522 54 F N 1.235 121.149 119.950 -0.061 0.000 2.480 54 F HA 0.562 5.087 4.527 -0.003 0.000 0.329 54 F C 0.474 175.962 175.800 -0.519 0.000 1.091 54 F CA -0.471 57.319 58.000 -0.350 0.000 0.972 54 F CB 2.264 41.003 39.000 -0.436 0.000 1.150 54 F HN 0.537 nan 8.300 nan 0.000 0.467 55 K N 3.160 123.037 120.400 -0.872 0.000 2.292 55 K HA 0.653 4.971 4.320 -0.003 0.000 0.257 55 K C -1.857 174.082 176.600 -1.102 0.000 0.940 55 K CA -0.316 55.304 56.287 -1.112 0.000 0.811 55 K CB 0.941 32.581 32.500 -1.433 0.000 1.120 55 K HN 0.517 nan 8.250 nan 0.000 0.428 56 F N 1.217 120.736 119.950 -0.718 0.000 2.598 56 F HA 0.401 4.926 4.527 -0.003 0.000 0.327 56 F C 0.059 175.477 175.800 -0.636 0.000 1.057 56 F CA -0.763 56.912 58.000 -0.541 0.000 0.957 56 F CB 1.593 40.305 39.000 -0.480 0.000 1.278 56 F HN 0.564 nan 8.300 nan 0.000 0.484 57 H N -1.081 117.984 119.070 -0.009 0.000 2.651 57 H HA 0.714 5.268 4.556 -0.003 0.000 0.353 57 H C -0.532 174.790 175.328 -0.010 0.000 1.178 57 H CA -0.564 55.501 56.048 0.028 0.000 1.224 57 H CB 2.124 31.962 29.762 0.127 0.000 1.702 57 H HN 0.563 nan 8.280 nan 0.000 0.550 58 T N 0.329 114.966 114.554 0.137 0.000 2.821 58 T HA 0.404 4.752 4.350 -0.003 0.000 0.306 58 T C -1.532 173.246 174.700 0.131 0.000 1.313 58 T CA -0.720 61.371 62.100 -0.014 0.000 1.012 58 T CB 0.895 69.664 68.868 -0.164 0.000 1.298 58 T HN 0.277 nan 8.240 nan 0.000 0.502 59 V N 4.092 124.077 119.914 0.118 0.000 2.370 59 V HA 0.564 4.682 4.120 -0.003 0.000 0.279 59 V C -0.241 175.824 176.094 -0.047 0.000 1.029 59 V CA -0.543 61.795 62.300 0.062 0.000 0.870 59 V CB 1.008 32.871 31.823 0.068 0.000 0.984 59 V HN 0.671 nan 8.190 nan 0.000 0.451 60 I N 4.113 124.670 120.570 -0.023 0.000 2.411 60 I HA 0.425 4.593 4.170 -0.003 0.000 0.284 60 I C -0.216 175.899 176.117 -0.003 0.000 1.012 60 I CA -0.491 60.792 61.300 -0.028 0.000 1.119 60 I CB 1.495 39.502 38.000 0.011 0.000 1.261 60 I HN 0.579 nan 8.210 nan 0.000 0.448 61 D N 5.258 125.662 120.400 0.006 0.000 2.772 61 D HA -0.197 4.441 4.640 -0.003 0.000 0.233 61 D C 1.149 177.476 176.300 0.044 0.000 1.143 61 D CA 1.718 55.767 54.000 0.083 0.000 0.700 61 D CB -1.050 39.801 40.800 0.085 0.000 1.076 61 D HN 1.137 nan 8.370 nan 0.000 0.430 62 G N -0.655 108.149 108.800 0.007 0.000 2.179 62 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.260 62 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.260 62 G C 0.021 174.928 174.900 0.013 0.000 0.977 62 G CA 0.509 45.616 45.100 0.012 0.000 0.641 62 G HN 0.501 nan 8.290 nan 0.000 0.533 63 E N -0.265 119.946 120.200 0.018 0.000 2.183 63 E HA 0.509 4.857 4.350 -0.003 0.000 0.271 63 E C 0.158 176.783 176.600 0.041 0.000 0.919 63 E CA -0.811 55.604 56.400 0.026 0.000 0.781 63 E CB 1.532 31.250 29.700 0.031 0.000 1.140 63 E HN 0.229 nan 8.360 nan 0.000 0.402 64 c N 2.134 120.762 118.600 0.046 0.000 2.662 64 c HA 0.393 4.961 4.570 -0.003 0.000 0.420 64 c C 0.692 174.851 174.090 0.116 0.000 1.314 64 c CA -0.010 56.370 56.329 0.085 0.000 1.963 64 c CB -0.014 42.520 42.510 0.040 0.000 2.686 64 c HN 0.594 nan 8.230 nan 0.000 0.609 65 S N 1.037 116.832 115.700 0.159 0.000 2.556 65 S HA 0.438 4.906 4.470 -0.003 0.000 0.271 65 S C -1.310 173.339 174.600 0.082 0.000 1.135 65 S CA -0.600 57.670 58.200 0.117 0.000 0.858 65 S CB 1.149 64.388 63.200 0.065 0.000 1.114 65 S HN 0.810 nan 8.310 nan 0.000 0.468 66 E N 1.712 121.903 120.200 -0.014 0.000 2.222 66 E HA 0.595 4.943 4.350 -0.003 0.000 0.272 66 E C -0.951 175.539 176.600 -0.183 0.000 0.982 66 E CA -0.609 55.637 56.400 -0.256 0.000 0.842 66 E CB 1.640 31.200 29.700 -0.233 0.000 1.144 66 E HN 0.482 nan 8.360 nan 0.000 0.397 67 I N 2.351 122.714 120.570 -0.346 0.000 2.499 67 I HA 0.314 4.482 4.170 -0.003 0.000 0.288 67 I C -1.191 174.725 176.117 -0.336 0.000 1.048 67 I CA -0.621 60.568 61.300 -0.185 0.000 1.062 67 I CB 1.076 38.972 38.000 -0.173 0.000 1.238 67 I HN 0.360 nan 8.210 nan 0.000 0.426 68 F N 6.539 126.478 119.950 -0.018 0.000 2.444 68 F HA 0.669 5.194 4.527 -0.004 0.000 0.342 68 F C -0.288 175.540 175.800 0.046 0.000 1.121 68 F CA -0.544 57.456 58.000 -0.001 0.000 0.997 68 F CB 1.451 40.447 39.000 -0.008 0.000 1.130 68 F HN 0.090 nan 8.300 nan 0.000 0.454 69 L N 3.527 124.898 121.223 0.247 0.000 2.388 69 L HA 0.771 5.109 4.340 -0.003 0.000 0.264 69 L C -1.180 175.858 176.870 0.280 0.000 0.998 69 L CA -1.153 53.809 54.840 0.204 0.000 0.817 69 L CB 2.499 44.611 42.059 0.088 0.000 1.338 69 L HN 0.220 nan 8.230 nan 0.000 0.414 70 V N 1.490 121.543 119.914 0.232 0.000 2.487 70 V HA 0.702 4.820 4.120 -0.003 0.000 0.298 70 V C -0.118 176.124 176.094 0.246 0.000 1.028 70 V CA -0.536 61.913 62.300 0.248 0.000 0.860 70 V CB 1.707 33.637 31.823 0.179 0.000 0.991 70 V HN 0.823 nan 8.190 nan 0.000 0.427 71 A N 3.822 126.843 122.820 0.335 0.000 2.288 71 A HA 0.728 5.046 4.320 -0.003 0.000 0.320 71 A C -0.517 177.266 177.584 0.330 0.000 1.217 71 A CA -0.645 51.586 52.037 0.324 0.000 0.840 71 A CB 0.479 19.782 19.000 0.505 0.000 1.179 71 A HN 0.770 nan 8.150 nan 0.000 0.504 72 D N 2.073 122.611 120.400 0.229 0.000 2.193 72 D HA 0.223 4.861 4.640 -0.003 0.000 0.249 72 D C -0.306 176.051 176.300 0.096 0.000 1.034 72 D CA -0.292 53.821 54.000 0.188 0.000 0.902 72 D CB 1.280 42.143 40.800 0.104 0.000 1.182 72 D HN 0.436 nan 8.370 nan 0.000 0.436 73 K N 0.817 121.188 120.400 -0.049 0.000 2.489 73 K HA 0.084 4.402 4.320 -0.003 0.000 0.278 73 K C 0.881 177.373 176.600 -0.181 0.000 1.000 73 K CA 0.195 56.268 56.287 -0.357 0.000 1.012 73 K CB 0.535 32.857 32.500 -0.296 0.000 0.903 73 K HN 0.524 nan 8.250 nan 0.000 0.485 74 T N -1.175 113.252 114.554 -0.211 0.000 2.891 74 T HA 0.160 4.509 4.350 -0.003 0.000 0.294 74 T C 0.939 175.588 174.700 -0.084 0.000 1.065 74 T CA -0.691 61.356 62.100 -0.088 0.000 0.936 74 T CB 0.680 69.521 68.868 -0.045 0.000 1.415 74 T HN 0.382 nan 8.240 nan 0.000 0.572 75 E N 0.051 120.224 120.200 -0.044 0.000 2.481 75 E HA 0.149 4.497 4.350 -0.003 0.000 0.195 75 E C 0.004 176.580 176.600 -0.041 0.000 1.047 75 E CA 0.468 56.846 56.400 -0.037 0.000 0.867 75 E CB -0.096 29.593 29.700 -0.019 0.000 0.858 75 E HN 0.543 nan 8.360 nan 0.000 0.513 76 K N 0.757 121.127 120.400 -0.049 0.000 2.234 76 K HA 0.447 4.766 4.320 -0.003 0.000 0.277 76 K C -0.303 176.256 176.600 -0.068 0.000 1.038 76 K CA -0.420 55.843 56.287 -0.041 0.000 0.888 76 K CB 1.735 34.222 32.500 -0.021 0.000 1.091 76 K HN -0.075 nan 8.250 nan 0.000 0.467 77 A N 2.133 124.924 122.820 -0.049 0.000 2.584 77 A HA 0.297 4.615 4.320 -0.003 0.000 0.239 77 A C 1.342 178.900 177.584 -0.043 0.000 1.043 77 A CA 1.105 53.111 52.037 -0.052 0.000 0.756 77 A CB -0.678 18.311 19.000 -0.019 0.000 0.963 77 A HN 1.014 nan 8.150 nan 0.000 0.511 78 G N 1.105 109.865 108.800 -0.066 0.000 2.205 78 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.261 78 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.261 78 G C 0.162 175.070 174.900 0.012 0.000 0.980 78 G CA 0.673 45.784 45.100 0.019 0.000 0.632 78 G HN 1.118 nan 8.290 nan 0.000 0.533 79 E N -0.355 119.765 120.200 -0.133 0.000 2.214 79 E HA 0.693 5.041 4.350 -0.003 0.000 0.274 79 E C -0.842 175.522 176.600 -0.393 0.000 0.977 79 E CA -0.953 55.369 56.400 -0.129 0.000 0.827 79 E CB 0.839 30.499 29.700 -0.067 0.000 1.130 79 E HN 0.244 nan 8.360 nan 0.000 0.394 80 Y N 0.500 120.537 120.300 -0.438 0.000 2.570 80 Y HA 0.384 4.932 4.550 -0.003 0.000 0.345 80 Y C -0.084 175.484 175.900 -0.555 0.000 1.014 80 Y CA -0.695 57.076 58.100 -0.549 0.000 1.063 80 Y CB 2.314 40.251 38.460 -0.871 0.000 1.272 80 Y HN 0.519 nan 8.280 nan 0.000 0.477 81 S N 0.806 116.405 115.700 -0.168 0.000 2.548 81 S HA 0.889 5.357 4.470 -0.003 0.000 0.286 81 S C -1.616 172.876 174.600 -0.180 0.000 1.098 81 S CA -0.745 57.319 58.200 -0.228 0.000 0.930 81 S CB 1.892 64.992 63.200 -0.166 0.000 1.070 81 S HN 0.755 nan 8.310 nan 0.000 0.480 82 V N 3.030 122.751 119.914 -0.322 0.000 3.000 82 V HA 0.515 4.633 4.120 -0.003 0.000 0.300 82 V C -1.581 174.343 176.094 -0.285 0.000 1.251 82 V CA -0.912 61.285 62.300 -0.171 0.000 0.972 82 V CB 2.247 34.083 31.823 0.022 0.000 1.065 82 V HN 1.092 nan 8.190 nan 0.000 0.431 83 M N 6.547 126.068 119.600 -0.131 0.000 2.120 83 M HA 0.511 4.989 4.480 -0.003 0.000 0.354 83 M C -1.396 174.950 176.300 0.075 0.000 1.287 83 M CA -0.111 55.164 55.300 -0.041 0.000 1.103 83 M CB 0.893 33.524 32.600 0.052 0.000 1.623 83 M HN 0.702 nan 8.290 nan 0.000 0.471 84 Y N 2.706 122.952 120.300 -0.091 0.000 2.262 84 Y HA 0.125 4.673 4.550 -0.004 0.000 0.317 84 Y C -0.562 175.296 175.900 -0.069 0.000 1.230 84 Y CA -1.024 57.023 58.100 -0.089 0.000 1.166 84 Y CB 0.789 39.161 38.460 -0.147 0.000 1.254 84 Y HN 0.813 nan 8.280 nan 0.000 0.405 85 D N 4.040 124.126 120.400 -0.523 0.000 2.686 85 D HA 0.033 4.671 4.640 -0.003 0.000 0.235 85 D C 0.350 176.585 176.300 -0.109 0.000 1.160 85 D CA 2.929 56.725 54.000 -0.339 0.000 0.645 85 D CB -0.934 39.613 40.800 -0.421 0.000 1.039 85 D HN 1.659 nan 8.370 nan 0.000 0.423 86 G N -0.792 107.977 108.800 -0.051 0.000 2.447 86 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.220 86 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.220 86 G C -0.836 174.110 174.900 0.077 0.000 1.261 86 G CA -0.441 44.679 45.100 0.033 0.000 1.000 86 G HN 0.607 nan 8.290 nan 0.000 0.515 87 F N 2.626 122.556 119.950 -0.034 0.000 2.411 87 F HA 0.646 5.174 4.527 0.001 0.000 0.352 87 F C 0.109 175.887 175.800 -0.036 0.000 1.123 87 F CA -0.943 57.047 58.000 -0.018 0.000 1.044 87 F CB 1.120 40.109 39.000 -0.017 0.000 1.135 87 F HN 0.475 nan 8.300 nan 0.000 0.461 88 N N 3.246 121.680 118.700 -0.443 0.000 2.314 88 N HA 0.396 5.134 4.740 -0.003 0.000 0.304 88 N C -1.057 174.303 175.510 -0.249 0.000 1.073 88 N CA -0.454 52.457 53.050 -0.232 0.000 0.822 88 N CB 2.151 40.556 38.487 -0.137 0.000 1.280 88 N HN 0.592 nan 8.380 nan 0.000 0.489 89 T N -1.282 113.248 114.554 -0.040 0.000 2.863 89 T HA 0.797 5.145 4.350 -0.003 0.000 0.285 89 T C -0.547 174.228 174.700 0.125 0.000 1.009 89 T CA -0.743 61.357 62.100 -0.000 0.000 0.989 89 T CB 0.886 69.797 68.868 0.073 0.000 1.004 89 T HN 0.449 nan 8.240 nan 0.000 0.455 90 F N -0.757 119.251 119.950 0.097 0.000 2.662 90 F HA 0.865 5.390 4.527 -0.003 0.000 0.312 90 F C -0.629 175.333 175.800 0.271 0.000 1.113 90 F CA -1.012 57.078 58.000 0.150 0.000 0.951 90 F CB 1.501 40.552 39.000 0.084 0.000 1.344 90 F HN 0.884 nan 8.300 nan 0.000 0.462 91 T N -0.830 114.066 114.554 0.570 0.000 2.883 91 T HA 0.711 5.059 4.350 -0.003 0.000 0.296 91 T C -0.965 173.986 174.700 0.418 0.000 1.117 91 T CA -0.856 61.509 62.100 0.442 0.000 1.006 91 T CB 1.862 70.882 68.868 0.254 0.000 1.191 91 T HN 0.758 nan 8.240 nan 0.000 0.508 92 I N 2.468 123.157 120.570 0.198 0.000 2.312 92 I HA 0.234 4.402 4.170 -0.003 0.000 0.291 92 I C 1.119 177.206 176.117 -0.051 0.000 1.031 92 I CA -0.740 60.485 61.300 -0.125 0.000 1.293 92 I CB 0.992 38.870 38.000 -0.204 0.000 1.403 92 I HN 0.578 nan 8.210 nan 0.000 0.484 93 L N 5.703 126.886 121.223 -0.067 0.000 2.102 93 L HA 0.134 4.472 4.340 -0.003 0.000 0.202 93 L C 0.535 177.399 176.870 -0.010 0.000 1.076 93 L CA 1.069 55.907 54.840 -0.003 0.000 0.761 93 L CB -0.192 41.883 42.059 0.026 0.000 0.921 93 L HN 0.560 nan 8.230 nan 0.000 0.444 94 K N -0.943 119.437 120.400 -0.034 0.000 2.546 94 K HA 0.511 4.829 4.320 -0.003 0.000 0.264 94 K C -1.101 175.482 176.600 -0.029 0.000 0.937 94 K CA -0.409 55.889 56.287 0.018 0.000 0.833 94 K CB 2.746 35.322 32.500 0.127 0.000 1.378 94 K HN -0.248 nan 8.250 nan 0.000 0.432 95 T N 0.080 114.555 114.554 -0.131 0.000 2.886 95 T HA 0.157 4.505 4.350 -0.003 0.000 0.330 95 T C -1.368 172.915 174.700 -0.694 0.000 1.488 95 T CA -0.547 61.305 62.100 -0.413 0.000 1.054 95 T CB 1.202 69.811 68.868 -0.432 0.000 1.348 95 T HN 0.770 nan 8.240 nan 0.000 0.489 96 D N 1.555 121.344 120.400 -1.019 0.000 2.431 96 D HA 0.129 4.767 4.640 -0.003 0.000 0.213 96 D C 0.723 176.773 176.300 -0.418 0.000 1.130 96 D CA -0.069 53.520 54.000 -0.685 0.000 0.834 96 D CB -0.281 40.215 40.800 -0.506 0.000 0.985 96 D HN 0.652 nan 8.370 nan 0.000 0.504 97 Y N -0.305 119.945 120.300 -0.083 0.000 2.884 97 Y HA -0.341 4.207 4.550 -0.003 0.000 0.483 97 Y C 1.322 177.242 175.900 0.034 0.000 1.209 97 Y CA 1.448 59.594 58.100 0.077 0.000 2.681 97 Y CB -1.757 36.725 38.460 0.036 0.000 0.894 97 Y HN 0.287 nan 8.280 nan 0.000 0.529 98 D N -0.394 120.058 120.400 0.085 0.000 2.349 98 D HA 0.142 4.780 4.640 -0.003 0.000 0.214 98 D C 1.407 177.689 176.300 -0.031 0.000 1.063 98 D CA 1.036 55.033 54.000 -0.004 0.000 0.847 98 D CB 0.012 40.825 40.800 0.021 0.000 0.933 98 D HN 0.628 nan 8.370 nan 0.000 0.513 99 N N -1.917 116.785 118.700 0.004 0.000 2.575 99 N HA 0.000 4.738 4.740 -0.003 0.000 0.258 99 N C -0.821 174.886 175.510 0.328 0.000 1.019 99 N CA -0.060 53.060 53.050 0.116 0.000 0.909 99 N CB 0.849 39.444 38.487 0.180 0.000 1.728 99 N HN 0.033 nan 8.380 nan 0.000 0.604 100 Y N 0.414 120.910 120.300 0.327 0.000 2.581 100 Y HA 0.762 5.310 4.550 -0.004 0.000 0.345 100 Y C -1.204 174.819 175.900 0.205 0.000 1.036 100 Y CA -1.124 57.164 58.100 0.313 0.000 1.042 100 Y CB 1.169 39.704 38.460 0.125 0.000 1.289 100 Y HN -0.102 nan 8.280 nan 0.000 0.471 101 I N 2.860 123.496 120.570 0.109 0.000 2.752 101 I HA 0.544 4.712 4.170 -0.003 0.000 0.295 101 I C -1.820 174.159 176.117 -0.229 0.000 1.219 101 I CA -1.325 59.839 61.300 -0.227 0.000 1.030 101 I CB 2.095 39.675 38.000 -0.700 0.000 1.259 101 I HN 0.825 nan 8.210 nan 0.000 0.423 102 M N 6.935 126.390 119.600 -0.243 0.000 2.190 102 M HA 0.456 4.934 4.480 -0.003 0.000 0.312 102 M C -1.526 174.611 176.300 -0.272 0.000 0.990 102 M CA -0.355 54.873 55.300 -0.120 0.000 0.927 102 M CB 1.780 34.459 32.600 0.133 0.000 1.571 102 M HN 0.322 nan 8.290 nan 0.000 0.427 103 F N 1.434 121.292 119.950 -0.153 0.000 2.458 103 F HA 0.468 4.992 4.527 -0.004 0.000 0.330 103 F C 0.322 176.124 175.800 0.003 0.000 1.082 103 F CA -0.457 57.474 58.000 -0.115 0.000 0.995 103 F CB 1.178 39.977 39.000 -0.334 0.000 1.170 103 F HN 0.464 nan 8.300 nan 0.000 0.478 104 H N 4.169 123.337 119.070 0.163 0.000 2.609 104 H HA 0.563 5.116 4.556 -0.004 0.000 0.344 104 H C -1.865 173.550 175.328 0.145 0.000 1.040 104 H CA -0.654 55.429 56.048 0.058 0.000 1.216 104 H CB 1.885 31.615 29.762 -0.053 0.000 1.529 104 H HN 0.739 nan 8.280 nan 0.000 0.519 105 L N 6.231 127.224 121.223 -0.384 0.000 2.381 105 L HA 0.478 4.816 4.340 -0.003 0.000 0.268 105 L C -1.530 175.132 176.870 -0.347 0.000 0.997 105 L CA -0.820 53.908 54.840 -0.187 0.000 0.818 105 L CB 1.640 43.619 42.059 -0.134 0.000 1.310 105 L HN 0.508 nan 8.230 nan 0.000 0.416 106 I N 4.128 124.592 120.570 -0.177 0.000 2.389 106 I HA 0.348 4.516 4.170 -0.003 0.000 0.288 106 I C -0.523 175.444 176.117 -0.249 0.000 0.999 106 I CA -0.411 60.773 61.300 -0.193 0.000 1.129 106 I CB 1.394 39.373 38.000 -0.035 0.000 1.288 106 I HN 0.657 nan 8.210 nan 0.000 0.444 107 N N 5.783 124.166 118.700 -0.527 0.000 2.430 107 N HA 0.186 4.924 4.740 -0.003 0.000 0.292 107 N C -0.917 174.381 175.510 -0.354 0.000 1.051 107 N CA -0.088 52.631 53.050 -0.553 0.000 0.917 107 N CB 2.193 40.000 38.487 -1.133 0.000 1.164 107 N HN 0.570 nan 8.380 nan 0.000 0.484 108 E N 3.368 123.501 120.200 -0.111 0.000 2.210 108 E HA 0.318 4.666 4.350 -0.003 0.000 0.266 108 E C -1.598 175.017 176.600 0.024 0.000 0.883 108 E CA -0.428 55.961 56.400 -0.017 0.000 0.761 108 E CB 1.292 31.020 29.700 0.047 0.000 1.156 108 E HN 0.597 nan 8.360 nan 0.000 0.412 109 K N 3.616 124.036 120.400 0.033 0.000 2.550 109 K HA 0.167 4.485 4.320 -0.003 0.000 0.252 109 K C -1.107 175.517 176.600 0.040 0.000 0.943 109 K CA -0.342 55.972 56.287 0.045 0.000 0.806 109 K CB 0.908 33.442 32.500 0.057 0.000 1.289 109 K HN 0.510 nan 8.250 nan 0.000 0.435 110 D N 2.795 123.211 120.400 0.026 0.000 2.911 110 D HA -0.176 4.462 4.640 -0.003 0.000 0.227 110 D C 0.582 176.893 176.300 0.018 0.000 1.164 110 D CA 2.364 56.376 54.000 0.020 0.000 0.782 110 D CB -1.023 39.791 40.800 0.023 0.000 1.094 110 D HN 1.054 nan 8.370 nan 0.000 0.425 111 G N -1.087 107.722 108.800 0.014 0.000 2.168 111 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.263 111 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.263 111 G C 0.210 175.122 174.900 0.021 0.000 0.977 111 G CA 0.823 45.929 45.100 0.010 0.000 0.659 111 G HN 0.476 nan 8.290 nan 0.000 0.533 112 K N 0.741 121.163 120.400 0.036 0.000 2.203 112 K HA 0.745 5.063 4.320 -0.003 0.000 0.251 112 K C 0.377 177.012 176.600 0.058 0.000 0.944 112 K CA 0.160 56.480 56.287 0.054 0.000 0.829 112 K CB 1.844 34.389 32.500 0.075 0.000 1.125 112 K HN 0.517 nan 8.250 nan 0.000 0.430 113 T N -1.512 113.082 114.554 0.066 0.000 2.916 113 T HA 0.827 5.175 4.350 -0.003 0.000 0.292 113 T C -0.446 174.327 174.700 0.123 0.000 1.055 113 T CA -0.829 61.282 62.100 0.019 0.000 1.009 113 T CB 0.889 69.752 68.868 -0.007 0.000 1.118 113 T HN 0.476 nan 8.240 nan 0.000 0.497 114 F N -1.262 118.698 119.950 0.016 0.000 2.662 114 F HA 0.728 5.253 4.527 -0.003 0.000 0.312 114 F C -1.048 174.743 175.800 -0.015 0.000 1.113 114 F CA -1.327 56.677 58.000 0.006 0.000 0.951 114 F CB 1.448 40.446 39.000 -0.004 0.000 1.344 114 F HN 0.632 nan 8.300 nan 0.000 0.462 115 Q N 2.070 121.987 119.800 0.196 0.000 2.235 115 Q HA 0.708 5.046 4.340 -0.003 0.000 0.256 115 Q C -1.340 174.742 176.000 0.136 0.000 0.951 115 Q CA -0.914 54.902 55.803 0.021 0.000 0.890 115 Q CB 2.683 31.446 28.738 0.041 0.000 1.279 115 Q HN 0.663 nan 8.270 nan 0.000 0.444 116 L N 2.574 123.768 121.223 -0.049 0.000 2.386 116 L HA 0.585 4.924 4.340 -0.003 0.000 0.271 116 L C -0.794 176.029 176.870 -0.079 0.000 0.993 116 L CA -0.546 54.301 54.840 0.013 0.000 0.819 116 L CB 1.745 43.814 42.059 0.016 0.000 1.294 116 L HN 0.549 nan 8.230 nan 0.000 0.414 117 M N 2.666 122.286 119.600 0.033 0.000 2.465 117 M HA 0.474 4.952 4.480 -0.003 0.000 0.316 117 M C -1.136 175.342 176.300 0.297 0.000 1.121 117 M CA -0.506 54.872 55.300 0.131 0.000 0.934 117 M CB 2.839 35.474 32.600 0.058 0.000 1.692 117 M HN 0.461 nan 8.290 nan 0.000 0.444 118 E N 2.027 122.377 120.200 0.249 0.000 2.292 118 E HA 0.528 4.876 4.350 -0.003 0.000 0.272 118 E C -1.816 174.636 176.600 -0.248 0.000 0.881 118 E CA -0.901 55.514 56.400 0.024 0.000 0.754 118 E CB 3.267 32.898 29.700 -0.115 0.000 1.201 118 E HN 0.382 nan 8.360 nan 0.000 0.425 119 L N 3.691 124.573 121.223 -0.569 0.000 2.298 119 L HA 0.431 4.769 4.340 -0.003 0.000 0.284 119 L C -1.795 175.056 176.870 -0.031 0.000 1.013 119 L CA -0.439 54.047 54.840 -0.591 0.000 0.824 119 L CB 0.256 41.633 42.059 -1.138 0.000 1.221 119 L HN 0.380 nan 8.230 nan 0.000 0.418 120 Y N 2.956 123.243 120.300 -0.021 0.000 2.457 120 Y HA 0.845 5.393 4.550 -0.003 0.000 0.333 120 Y C 0.754 176.860 175.900 0.342 0.000 1.119 120 Y CA -1.491 56.692 58.100 0.138 0.000 1.143 120 Y CB 1.944 40.429 38.460 0.042 0.000 1.230 120 Y HN 0.667 nan 8.280 nan 0.000 0.469 121 G N 1.187 110.395 108.800 0.680 0.000 2.481 121 G HA2 0.413 4.371 3.960 -0.003 0.000 0.315 121 G HA3 0.413 4.371 3.960 -0.003 0.000 0.315 121 G C 0.200 175.474 174.900 0.623 0.000 1.231 121 G CA -0.802 44.658 45.100 0.601 0.000 0.968 121 G HN 0.432 nan 8.290 nan 0.000 0.482 122 R N -0.169 120.487 120.500 0.261 0.000 2.235 122 R HA 0.086 4.424 4.340 -0.003 0.000 0.213 122 R C 0.656 177.056 176.300 0.166 0.000 1.059 122 R CA 0.715 56.808 56.100 -0.012 0.000 0.997 122 R CB -0.084 30.079 30.300 -0.228 0.000 0.884 122 R HN 0.466 nan 8.270 nan 0.000 0.462 123 K N -1.436 118.995 120.400 0.051 0.000 2.313 123 K HA 0.485 4.803 4.320 -0.003 0.000 0.235 123 K C 0.545 176.753 176.600 -0.654 0.000 1.035 123 K CA -0.218 55.898 56.287 -0.284 0.000 0.868 123 K CB 1.341 33.732 32.500 -0.181 0.000 1.232 123 K HN -0.205 nan 8.250 nan 0.000 0.459 124 A N 0.315 122.487 122.820 -1.079 0.000 2.209 124 A HA -0.049 4.269 4.320 -0.003 0.000 0.212 124 A C 0.139 177.540 177.584 -0.305 0.000 1.158 124 A CA 1.348 52.841 52.037 -0.906 0.000 0.742 124 A CB -0.228 18.309 19.000 -0.772 0.000 0.790 124 A HN 0.625 nan 8.150 nan 0.000 0.472 125 D N -2.161 118.119 120.400 -0.199 0.000 2.579 125 D HA 0.679 5.317 4.640 -0.003 0.000 0.257 125 D C -1.253 175.032 176.300 -0.025 0.000 1.176 125 D CA -0.300 53.654 54.000 -0.077 0.000 0.914 125 D CB 1.360 42.117 40.800 -0.071 0.000 1.431 125 D HN 0.031 nan 8.370 nan 0.000 0.454 126 L N 1.496 122.724 121.223 0.008 0.000 2.371 126 L HA 0.456 4.794 4.340 -0.003 0.000 0.262 126 L C -0.021 176.858 176.870 0.016 0.000 1.006 126 L CA -1.134 53.726 54.840 0.033 0.000 0.818 126 L CB 1.912 44.006 42.059 0.059 0.000 1.354 126 L HN 0.464 nan 8.230 nan 0.000 0.415 127 N N -0.758 117.954 118.700 0.020 0.000 2.354 127 N HA -0.003 4.735 4.740 -0.003 0.000 0.246 127 N C 0.698 176.212 175.510 0.008 0.000 1.285 127 N CA 0.029 53.086 53.050 0.011 0.000 0.925 127 N CB 0.682 39.177 38.487 0.013 0.000 1.174 127 N HN 0.560 nan 8.380 nan 0.000 0.478 128 S N -0.994 114.711 115.700 0.007 0.000 2.399 128 S HA -0.213 4.255 4.470 -0.003 0.000 0.231 128 S C 1.312 175.916 174.600 0.007 0.000 1.022 128 S CA 1.322 59.528 58.200 0.010 0.000 0.983 128 S CB -0.702 62.504 63.200 0.010 0.000 0.803 128 S HN 0.677 nan 8.310 nan 0.000 0.480 129 D N 1.207 121.607 120.400 -0.000 0.000 2.097 129 D HA -0.098 4.540 4.640 -0.003 0.000 0.195 129 D C 1.877 178.160 176.300 -0.028 0.000 0.989 129 D CA 1.468 55.462 54.000 -0.010 0.000 0.827 129 D CB -0.467 40.328 40.800 -0.009 0.000 0.966 129 D HN 0.553 nan 8.370 nan 0.000 0.456 130 I N 0.319 120.860 120.570 -0.049 0.000 2.226 130 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 130 I C 2.607 178.703 176.117 -0.035 0.000 1.100 130 I CA 0.952 62.186 61.300 -0.110 0.000 1.374 130 I CB -0.140 37.772 38.000 -0.147 0.000 1.057 130 I HN -0.038 nan 8.210 nan 0.000 0.413 131 K N 0.684 121.088 120.400 0.008 0.000 2.057 131 K HA -0.204 4.114 4.320 -0.003 0.000 0.207 131 K C 2.020 178.687 176.600 0.112 0.000 1.049 131 K CA 1.568 57.896 56.287 0.068 0.000 0.931 131 K CB -0.174 32.357 32.500 0.052 0.000 0.714 131 K HN 0.372 nan 8.250 nan 0.000 0.440 132 E N 0.767 121.002 120.200 0.058 0.000 2.106 132 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 132 E C 1.882 178.508 176.600 0.043 0.000 0.984 132 E CA 1.055 57.484 56.400 0.049 0.000 0.806 132 E CB 0.093 29.808 29.700 0.024 0.000 0.750 132 E HN 0.220 nan 8.360 nan 0.000 0.458 133 K N 0.176 120.593 120.400 0.027 0.000 2.057 133 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 133 K C 1.927 178.558 176.600 0.052 0.000 1.049 133 K CA 1.122 57.415 56.287 0.011 0.000 0.931 133 K CB -0.207 32.270 32.500 -0.039 0.000 0.714 133 K HN 0.070 nan 8.250 nan 0.000 0.440 134 F N 1.300 121.217 119.950 -0.054 0.000 2.134 134 F HA -0.213 4.312 4.527 -0.003 0.000 0.299 134 F C 1.858 177.660 175.800 0.004 0.000 1.097 134 F CA 1.070 59.054 58.000 -0.027 0.000 1.264 134 F CB -0.235 38.750 39.000 -0.025 0.000 1.001 134 F HN -0.276 nan 8.300 nan 0.000 0.479 135 V N 0.695 120.638 119.914 0.048 0.000 2.332 135 V HA -0.349 3.769 4.120 -0.003 0.000 0.248 135 V C 2.472 178.508 176.094 -0.096 0.000 1.055 135 V CA 2.391 64.663 62.300 -0.046 0.000 1.038 135 V CB -0.789 31.062 31.823 0.047 0.000 0.651 135 V HN 0.324 nan 8.190 nan 0.000 0.450 136 K N -0.266 120.102 120.400 -0.054 0.000 2.097 136 K HA -0.114 4.205 4.320 -0.003 0.000 0.206 136 K C 2.080 178.642 176.600 -0.063 0.000 1.049 136 K CA 1.333 57.592 56.287 -0.046 0.000 0.933 136 K CB -0.186 32.299 32.500 -0.024 0.000 0.717 136 K HN 0.388 nan 8.250 nan 0.000 0.442 137 L N 0.258 121.424 121.223 -0.096 0.000 2.093 137 L HA -0.241 4.097 4.340 -0.003 0.000 0.208 137 L C 2.536 179.378 176.870 -0.047 0.000 1.085 137 L CA 0.895 55.699 54.840 -0.060 0.000 0.755 137 L CB -0.402 41.609 42.059 -0.079 0.000 0.904 137 L HN 0.386 nan 8.230 nan 0.000 0.435 138 C N 0.104 119.242 119.300 -0.271 0.000 2.432 138 C HA -0.164 4.294 4.460 -0.003 0.000 0.277 138 C C 2.611 177.586 174.990 -0.026 0.000 1.249 138 C CA 0.796 59.693 59.018 -0.203 0.000 1.725 138 C CB -0.761 26.783 27.740 -0.327 0.000 2.028 138 C HN 0.521 nan 8.230 nan 0.000 0.477 139 E N 0.368 120.542 120.200 -0.043 0.000 2.153 139 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 139 E C 2.050 178.646 176.600 -0.007 0.000 0.988 139 E CA 1.023 57.415 56.400 -0.014 0.000 0.811 139 E CB -0.278 29.409 29.700 -0.022 0.000 0.746 139 E HN 0.682 nan 8.360 nan 0.000 0.466 140 E N 0.153 120.344 120.200 -0.014 0.000 2.268 140 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 140 E C 0.736 177.226 176.600 -0.184 0.000 0.995 140 E CA 0.800 57.149 56.400 -0.086 0.000 0.836 140 E CB 0.109 29.751 29.700 -0.097 0.000 0.763 140 E HN 0.381 nan 8.360 nan 0.000 0.491 141 H N -1.702 117.344 119.070 -0.039 0.000 2.520 141 H HA 0.283 4.836 4.556 -0.004 0.000 0.284 141 H C 0.831 176.170 175.328 0.019 0.000 1.037 141 H CA 0.527 56.574 56.048 -0.003 0.000 1.168 141 H CB 1.177 30.960 29.762 0.036 0.000 1.497 141 H HN 0.279 nan 8.280 nan 0.000 0.547 142 G N 0.917 109.763 108.800 0.075 0.000 2.148 142 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.254 142 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.254 142 G C 0.123 175.059 174.900 0.061 0.000 0.981 142 G CA 0.112 45.246 45.100 0.056 0.000 0.670 142 G HN 0.384 nan 8.290 nan 0.000 0.528 143 I N 2.448 123.056 120.570 0.063 0.000 2.291 143 I HA 0.372 4.540 4.170 -0.003 0.000 0.292 143 I C 1.372 177.497 176.117 0.014 0.000 1.064 143 I CA -0.966 60.357 61.300 0.038 0.000 1.269 143 I CB 0.554 38.571 38.000 0.029 0.000 1.418 143 I HN 0.316 nan 8.210 nan 0.000 0.485 144 I N 3.125 123.705 120.570 0.016 0.000 2.945 144 I HA 0.174 4.342 4.170 -0.003 0.000 0.292 144 I C 1.494 177.618 176.117 0.011 0.000 1.093 144 I CA -0.543 60.763 61.300 0.011 0.000 1.336 144 I CB 0.762 38.769 38.000 0.012 0.000 1.435 144 I HN 0.650 nan 8.210 nan 0.000 0.593 145 K N 2.328 122.734 120.400 0.011 0.000 2.103 145 K HA -0.186 4.132 4.320 -0.003 0.000 0.207 145 K C 1.485 178.100 176.600 0.026 0.000 1.048 145 K CA 2.160 58.458 56.287 0.018 0.000 0.930 145 K CB 0.001 32.510 32.500 0.016 0.000 0.716 145 K HN 0.783 nan 8.250 nan 0.000 0.444 146 E N 0.528 120.740 120.200 0.020 0.000 2.333 146 E HA -0.101 4.247 4.350 -0.003 0.000 0.198 146 E C 0.513 177.127 176.600 0.024 0.000 1.007 146 E CA 0.792 57.205 56.400 0.021 0.000 0.845 146 E CB 0.028 29.736 29.700 0.014 0.000 0.766 146 E HN 0.332 nan 8.360 nan 0.000 0.507 147 N N -0.162 118.553 118.700 0.026 0.000 2.273 147 N HA 0.205 4.943 4.740 -0.003 0.000 0.231 147 N C -0.829 174.709 175.510 0.048 0.000 1.134 147 N CA 0.051 53.118 53.050 0.027 0.000 0.856 147 N CB 0.551 39.049 38.487 0.019 0.000 1.068 147 N HN 0.095 nan 8.380 nan 0.000 0.510 148 I N 1.067 121.675 120.570 0.063 0.000 2.389 148 I HA 0.392 4.560 4.170 -0.003 0.000 0.288 148 I C -0.417 175.761 176.117 0.101 0.000 0.999 148 I CA -0.585 60.779 61.300 0.107 0.000 1.129 148 I CB 1.777 39.851 38.000 0.124 0.000 1.288 148 I HN -0.248 nan 8.210 nan 0.000 0.444 149 I N 4.809 125.446 120.570 0.111 0.000 2.404 149 I HA 0.202 4.370 4.170 -0.003 0.000 0.293 149 I C -0.373 175.803 176.117 0.099 0.000 0.992 149 I CA -0.581 60.774 61.300 0.092 0.000 1.149 149 I CB 1.777 39.827 38.000 0.084 0.000 1.315 149 I HN 0.529 nan 8.210 nan 0.000 0.446 150 D N 7.196 127.642 120.400 0.077 0.000 2.393 150 D HA 0.160 4.798 4.640 -0.003 0.000 0.232 150 D C 0.732 177.066 176.300 0.057 0.000 1.192 150 D CA -0.095 53.944 54.000 0.064 0.000 0.882 150 D CB 0.897 41.726 40.800 0.049 0.000 1.038 150 D HN 0.452 nan 8.370 nan 0.000 0.499 151 L N 2.823 124.090 121.223 0.073 0.000 2.465 151 L HA -0.077 4.261 4.340 -0.003 0.000 0.224 151 L C 2.390 179.263 176.870 0.004 0.000 1.145 151 L CA 1.141 56.021 54.840 0.068 0.000 0.834 151 L CB -0.579 41.565 42.059 0.142 0.000 0.944 151 L HN 0.517 nan 8.230 nan 0.000 0.451 152 T N -2.927 111.631 114.554 0.006 0.000 3.007 152 T HA -0.158 4.190 4.350 -0.003 0.000 0.270 152 T C 1.327 176.008 174.700 -0.032 0.000 1.107 152 T CA 0.840 62.926 62.100 -0.023 0.000 1.118 152 T CB -0.153 68.703 68.868 -0.020 0.000 0.889 152 T HN 0.198 nan 8.240 nan 0.000 0.506 153 K N 2.105 122.495 120.400 -0.016 0.000 2.675 153 K HA 0.284 4.602 4.320 -0.003 0.000 0.213 153 K C 0.332 176.920 176.600 -0.019 0.000 1.074 153 K CA -0.198 56.079 56.287 -0.016 0.000 1.172 153 K CB 0.821 33.320 32.500 -0.002 0.000 0.927 153 K HN 0.630 nan 8.250 nan 0.000 0.471 154 T N -3.415 111.113 114.554 -0.044 0.000 2.838 154 T HA 0.280 4.628 4.350 -0.003 0.000 0.292 154 T C -0.836 173.783 174.700 -0.135 0.000 1.113 154 T CA -1.078 60.989 62.100 -0.055 0.000 1.008 154 T CB 1.182 70.043 68.868 -0.011 0.000 1.259 154 T HN -0.085 nan 8.240 nan 0.000 0.520 155 N N 0.366 118.980 118.700 -0.143 0.000 2.399 155 N HA 0.234 4.972 4.740 -0.003 0.000 0.259 155 N C 0.497 175.663 175.510 -0.573 0.000 1.160 155 N CA -0.350 52.563 53.050 -0.228 0.000 0.946 155 N CB 0.241 38.659 38.487 -0.115 0.000 1.156 155 N HN 0.559 nan 8.380 nan 0.000 0.489 156 R N 2.206 122.283 120.500 -0.706 0.000 2.359 156 R HA 0.171 4.510 4.340 -0.003 0.000 0.231 156 R C 0.114 175.988 176.300 -0.710 0.000 0.913 156 R CA -0.108 55.208 56.100 -1.307 0.000 1.075 156 R CB -0.319 29.579 30.300 -0.670 0.000 1.087 156 R HN 0.644 nan 8.270 nan 0.000 0.515 157 c N 0.685 119.050 118.600 -0.392 0.000 4.356 157 c HA -0.153 4.415 4.570 -0.003 0.000 0.296 157 c C 1.775 175.704 174.090 -0.269 0.000 1.424 157 c CA -0.100 56.081 56.329 -0.246 0.000 2.000 157 c CB -2.699 39.713 42.510 -0.163 0.000 1.262 157 c HN 0.586 nan 8.230 nan 0.000 0.789 158 L N 0.735 121.844 121.223 -0.190 0.000 2.079 158 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 158 L C 2.617 179.421 176.870 -0.110 0.000 1.081 158 L CA 2.479 57.258 54.840 -0.101 0.000 0.752 158 L CB -0.506 41.539 42.059 -0.023 0.000 0.896 158 L HN 0.709 nan 8.230 nan 0.000 0.433 159 K N 0.612 120.944 120.400 -0.113 0.000 2.360 159 K HA -0.098 4.220 4.320 -0.003 0.000 0.201 159 K C 1.757 178.291 176.600 -0.110 0.000 1.046 159 K CA 1.315 57.550 56.287 -0.087 0.000 0.945 159 K CB -0.224 32.235 32.500 -0.069 0.000 0.750 159 K HN 0.230 nan 8.250 nan 0.000 0.464 160 A N 1.365 124.060 122.820 -0.208 0.000 2.218 160 A HA 0.105 4.423 4.320 -0.003 0.000 0.209 160 A C 0.767 178.222 177.584 -0.215 0.000 1.168 160 A CA -0.236 51.657 52.037 -0.240 0.000 0.804 160 A CB -0.155 18.601 19.000 -0.406 0.000 0.834 160 A HN 0.203 nan 8.150 nan 0.000 0.482 161 R N 0.000 120.385 120.500 -0.192 0.000 2.786 161 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 161 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 161 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535