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 2ib5_1_H DATA FIRST_RESID 5 DATA SEQUENCE ISDNVRIKLY XEGTVNNHHF XCEAEGEGKP YEGTQXENIK VTKGGPLPFS DATA SEQUENCE FDILTPNCXX XSVAITKYTS GIPDYFKQSF PEGFTWERTT IYEDGAYLTT DATA SEQUENCE QQETKLDGNC LVYNIKILGC NFPPNGPVXQ KKTQGWEPCC EXRYTRDGVL DATA SEQUENCE CGQTLXALKC ADGNHLTCHL RTTYRSKKAA KALQXPPFHF SDHRPEIVKV DATA SEQUENCE SENGTLFEQH ESSVARYCQT CPSKLGHN 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.212 176.117 0.159 0.000 1.063 5 I CA 0.000 61.311 61.300 0.019 0.000 1.566 5 I CB 0.000 37.918 38.000 -0.136 0.000 1.214 6 S N 3.182 118.929 115.700 0.077 0.000 2.573 6 S HA 0.065 4.536 4.470 0.002 0.000 0.277 6 S C 0.811 175.543 174.600 0.220 0.000 1.346 6 S CA 0.643 58.910 58.200 0.112 0.000 1.034 6 S CB 0.750 63.972 63.200 0.037 0.000 0.879 6 S HN 0.726 nan 8.310 nan 0.000 0.528 7 D N 1.948 122.468 120.400 0.201 0.000 2.363 7 D HA 0.021 4.662 4.640 0.002 0.000 0.220 7 D C -0.182 176.216 176.300 0.162 0.000 0.994 7 D CA 0.573 54.734 54.000 0.268 0.000 0.890 7 D CB -0.265 40.600 40.800 0.107 0.000 0.906 7 D HN 0.302 nan 8.370 nan 0.000 0.530 8 N N 0.180 118.937 118.700 0.095 0.000 2.480 8 N HA 0.372 5.113 4.740 0.002 0.000 0.289 8 N C -1.106 174.419 175.510 0.026 0.000 1.073 8 N CA -0.518 52.565 53.050 0.056 0.000 0.885 8 N CB 2.803 41.313 38.487 0.040 0.000 1.421 8 N HN 0.064 nan 8.380 nan 0.000 0.503 9 V N -0.120 119.800 119.914 0.011 0.000 3.130 9 V HA 0.689 4.810 4.120 0.002 0.000 0.310 9 V C -0.205 175.871 176.094 -0.030 0.000 1.158 9 V CA -1.030 61.256 62.300 -0.024 0.000 1.029 9 V CB 2.537 34.327 31.823 -0.054 0.000 1.057 9 V HN 0.414 nan 8.190 nan 0.000 0.436 10 R N 0.874 121.342 120.500 -0.054 0.000 2.691 10 R HA 0.818 5.159 4.340 0.002 0.000 0.259 10 R C -1.170 175.062 176.300 -0.112 0.000 1.048 10 R CA -0.822 55.240 56.100 -0.063 0.000 1.086 10 R CB 1.930 32.196 30.300 -0.057 0.000 1.166 10 R HN 0.734 nan 8.270 nan 0.000 0.526 11 I N 0.648 121.137 120.570 -0.134 0.000 2.582 11 I HA 0.351 4.522 4.170 0.002 0.000 0.292 11 I C -0.686 175.289 176.117 -0.237 0.000 1.066 11 I CA -0.696 60.458 61.300 -0.244 0.000 1.053 11 I CB 2.322 40.192 38.000 -0.217 0.000 1.241 11 I HN 0.340 nan 8.210 nan 0.000 0.421 12 K N 6.965 127.170 120.400 -0.324 0.000 2.471 12 K HA 0.686 5.007 4.320 0.002 0.000 0.252 12 K C -2.022 174.361 176.600 -0.363 0.000 0.938 12 K CA -0.578 55.532 56.287 -0.297 0.000 0.796 12 K CB 2.504 34.882 32.500 -0.203 0.000 1.161 12 K HN 0.631 nan 8.250 nan 0.000 0.425 13 L N 4.401 125.391 121.223 -0.388 0.000 2.401 13 L HA 0.595 4.936 4.340 0.002 0.000 0.266 13 L C -1.796 174.823 176.870 -0.417 0.000 0.991 13 L CA -0.550 54.157 54.840 -0.223 0.000 0.818 13 L CB 1.245 43.329 42.059 0.041 0.000 1.321 13 L HN 0.738 nan 8.230 nan 0.000 0.413 17 G N 1.101 109.407 108.800 -0.823 0.000 2.608 17 G HA2 0.637 4.598 3.960 0.002 0.000 0.291 17 G HA3 0.637 4.598 3.960 0.002 0.000 0.291 17 G C -1.388 173.058 174.900 -0.756 0.000 1.425 17 G CA -0.422 44.226 45.100 -0.754 0.000 0.787 17 G HN 0.298 nan 8.290 nan 0.000 0.484 18 T N 0.026 114.475 114.554 -0.174 0.000 2.937 18 T HA 0.577 4.928 4.350 0.002 0.000 0.297 18 T C -1.016 173.814 174.700 0.217 0.000 0.991 18 T CA -0.343 61.820 62.100 0.106 0.000 0.990 18 T CB 1.708 70.646 68.868 0.116 0.000 0.991 18 T HN 0.566 nan 8.240 nan 0.000 0.440 19 V N 3.992 124.107 119.914 0.336 0.000 2.483 19 V HA 0.459 4.580 4.120 0.002 0.000 0.297 19 V C 0.592 176.758 176.094 0.120 0.000 1.027 19 V CA -0.929 61.438 62.300 0.112 0.000 0.855 19 V CB 1.419 33.038 31.823 -0.339 0.000 0.995 19 V HN 1.102 nan 8.190 nan 0.000 0.424 20 N N 4.727 123.506 118.700 0.132 0.000 2.727 20 N HA -0.258 4.483 4.740 0.002 0.000 0.249 20 N C 0.914 176.529 175.510 0.175 0.000 1.048 20 N CA 0.933 54.072 53.050 0.149 0.000 0.714 20 N CB -0.638 37.920 38.487 0.119 0.000 0.959 20 N HN 1.034 nan 8.380 nan 0.000 0.544 21 N N -0.763 118.040 118.700 0.171 0.000 2.828 21 N HA -0.266 4.475 4.740 0.002 0.000 0.248 21 N C -0.722 174.917 175.510 0.214 0.000 1.044 21 N CA 0.763 53.908 53.050 0.159 0.000 0.851 21 N CB -0.730 37.830 38.487 0.120 0.000 1.136 21 N HN 0.530 nan 8.380 nan 0.000 0.572 22 H N 0.720 119.929 119.070 0.231 0.000 2.556 22 H HA 0.176 4.733 4.556 0.002 0.000 0.310 22 H C -0.771 174.808 175.328 0.418 0.000 1.057 22 H CA -0.106 56.125 56.048 0.305 0.000 1.264 22 H CB 0.544 30.515 29.762 0.348 0.000 1.404 22 H HN 0.295 nan 8.280 nan 0.000 0.462 23 H N 5.897 124.867 119.070 -0.167 0.000 2.582 23 H HA 0.347 4.904 4.556 0.002 0.000 0.345 23 H C -0.938 174.415 175.328 0.043 0.000 1.104 23 H CA -0.006 55.993 56.048 -0.082 0.000 1.390 23 H CB 0.146 29.834 29.762 -0.124 0.000 1.461 23 H HN 0.537 nan 8.280 nan 0.000 0.551 27 E N 0.315 120.587 120.200 0.120 0.000 2.343 27 E HA 0.737 5.089 4.350 0.002 0.000 0.278 27 E C -0.937 175.663 176.600 0.001 0.000 0.910 27 E CA -0.423 55.983 56.400 0.010 0.000 0.757 27 E CB 2.414 32.114 29.700 0.001 0.000 1.218 27 E HN 0.959 nan 8.360 nan 0.000 0.435 28 A N 2.044 124.819 122.820 -0.075 0.000 2.587 28 A HA 0.697 5.018 4.320 0.002 0.000 0.293 28 A C -1.430 176.098 177.584 -0.094 0.000 1.087 28 A CA -0.601 51.418 52.037 -0.029 0.000 0.692 28 A CB 2.073 21.105 19.000 0.054 0.000 1.291 28 A HN 0.508 nan 8.150 nan 0.000 0.407 29 E N -0.316 119.852 120.200 -0.054 0.000 2.293 29 E HA 0.723 5.074 4.350 0.002 0.000 0.270 29 E C -0.060 176.520 176.600 -0.032 0.000 0.879 29 E CA 0.298 56.657 56.400 -0.068 0.000 0.756 29 E CB 1.975 31.643 29.700 -0.054 0.000 1.208 29 E HN 1.311 nan 8.360 nan 0.000 0.428 30 G N 2.206 110.980 108.800 -0.042 0.000 2.706 30 G HA2 0.631 4.592 3.960 0.002 0.000 0.307 30 G HA3 0.631 4.592 3.960 0.002 0.000 0.307 30 G C -1.453 173.437 174.900 -0.017 0.000 1.307 30 G CA -0.579 44.515 45.100 -0.010 0.000 0.790 30 G HN 0.610 nan 8.290 nan 0.000 0.503 31 E N -1.674 118.531 120.200 0.008 0.000 2.392 31 E HA 0.676 5.027 4.350 0.002 0.000 0.279 31 E C -0.611 176.005 176.600 0.028 0.000 0.964 31 E CA -1.066 55.339 56.400 0.009 0.000 0.777 31 E CB 2.080 31.791 29.700 0.018 0.000 1.249 31 E HN 1.339 nan 8.360 nan 0.000 0.449 32 G N 0.826 109.642 108.800 0.026 0.000 2.646 32 G HA2 0.471 4.432 3.960 0.002 0.000 0.291 32 G HA3 0.471 4.432 3.960 0.002 0.000 0.291 32 G C -1.602 173.328 174.900 0.049 0.000 1.445 32 G CA -1.021 44.103 45.100 0.040 0.000 0.814 32 G HN 0.293 nan 8.290 nan 0.000 0.495 33 K N 1.940 122.378 120.400 0.064 0.000 2.473 33 K HA 0.280 4.601 4.320 0.002 0.000 0.246 33 K C -1.972 174.679 176.600 0.084 0.000 1.011 33 K CA -1.677 54.665 56.287 0.092 0.000 0.984 33 K CB 2.783 35.345 32.500 0.104 0.000 1.250 33 K HN 0.080 nan 8.250 nan 0.000 0.454 34 P HA -0.211 nan 4.420 nan 0.000 0.217 34 P C 0.473 177.680 177.300 -0.155 0.000 1.158 34 P CA 1.553 64.597 63.100 -0.093 0.000 0.887 34 P CB 0.081 31.643 31.700 -0.231 0.000 0.792 35 Y N -0.869 119.479 120.300 0.080 0.000 2.519 35 Y HA -0.006 4.545 4.550 0.002 0.000 0.287 35 Y C 2.184 178.124 175.900 0.068 0.000 1.128 35 Y CA 0.573 58.722 58.100 0.081 0.000 1.282 35 Y CB -0.587 37.913 38.460 0.066 0.000 1.027 35 Y HN 0.002 nan 8.280 nan 0.000 0.551 36 E N -0.726 119.585 120.200 0.186 0.000 2.318 36 E HA 0.099 4.450 4.350 0.002 0.000 0.193 36 E C 1.774 178.423 176.600 0.081 0.000 0.998 36 E CA 0.839 57.312 56.400 0.122 0.000 0.859 36 E CB -0.047 29.719 29.700 0.110 0.000 0.812 36 E HN 0.452 nan 8.360 nan 0.000 0.492 37 G N 2.446 111.286 108.800 0.066 0.000 2.143 37 G HA2 -0.270 3.691 3.960 0.002 0.000 0.248 37 G HA3 -0.270 3.691 3.960 0.002 0.000 0.248 37 G C 0.442 175.354 174.900 0.020 0.000 0.991 37 G CA 0.865 45.985 45.100 0.034 0.000 0.689 37 G HN 0.381 nan 8.290 nan 0.000 0.522 38 T N -2.237 112.339 114.554 0.035 0.000 2.888 38 T HA 0.797 5.148 4.350 0.002 0.000 0.284 38 T C -0.399 174.296 174.700 -0.008 0.000 1.017 38 T CA 0.295 62.404 62.100 0.016 0.000 1.022 38 T CB 2.481 71.425 68.868 0.126 0.000 1.013 38 T HN 1.337 nan 8.240 nan 0.000 0.465 42 N N 2.056 120.794 118.700 0.062 0.000 2.546 42 N HA 0.357 5.098 4.740 0.002 0.000 0.238 42 N C -0.968 174.576 175.510 0.056 0.000 0.984 42 N CA -0.241 52.837 53.050 0.046 0.000 0.935 42 N CB 0.881 39.376 38.487 0.013 0.000 1.122 42 N HN 0.236 nan 8.380 nan 0.000 0.510 43 I N 1.763 122.391 120.570 0.097 0.000 2.315 43 I HA 0.263 4.434 4.170 0.002 0.000 0.291 43 I C 0.180 176.357 176.117 0.101 0.000 1.006 43 I CA -0.574 60.809 61.300 0.138 0.000 1.265 43 I CB 0.850 39.016 38.000 0.276 0.000 1.387 43 I HN 0.190 nan 8.210 nan 0.000 0.475 44 K N 5.954 126.408 120.400 0.090 0.000 2.244 44 K HA 0.415 4.736 4.320 0.002 0.000 0.260 44 K C -0.998 175.678 176.600 0.127 0.000 0.951 44 K CA -0.698 55.627 56.287 0.063 0.000 0.826 44 K CB 2.086 34.600 32.500 0.023 0.000 1.108 44 K HN 0.327 nan 8.250 nan 0.000 0.433 45 V N 4.868 124.862 119.914 0.134 0.000 2.370 45 V HA 0.013 4.135 4.120 0.002 0.000 0.257 45 V C 1.668 177.835 176.094 0.120 0.000 1.064 45 V CA 0.097 62.501 62.300 0.173 0.000 0.975 45 V CB 0.133 32.054 31.823 0.163 0.000 1.067 45 V HN 0.910 nan 8.190 nan 0.000 0.485 46 T N 1.168 115.799 114.554 0.129 0.000 3.067 46 T HA 0.062 4.413 4.350 0.002 0.000 0.261 46 T C 0.582 175.340 174.700 0.096 0.000 1.110 46 T CA 0.376 62.535 62.100 0.098 0.000 1.113 46 T CB 0.242 69.170 68.868 0.100 0.000 0.917 46 T HN 0.509 nan 8.240 nan 0.000 0.499 47 K N -0.360 120.112 120.400 0.120 0.000 2.550 47 K HA 0.475 4.796 4.320 0.002 0.000 0.252 47 K C 0.189 176.881 176.600 0.154 0.000 0.943 47 K CA -0.098 56.254 56.287 0.109 0.000 0.806 47 K CB 1.219 33.769 32.500 0.084 0.000 1.289 47 K HN 0.198 nan 8.250 nan 0.000 0.435 48 G N 1.796 110.688 108.800 0.153 0.000 2.132 48 G HA2 -0.179 3.782 3.960 0.002 0.000 0.234 48 G HA3 -0.179 3.782 3.960 0.002 0.000 0.234 48 G C 0.098 175.146 174.900 0.247 0.000 0.989 48 G CA -0.081 45.169 45.100 0.250 0.000 0.676 48 G HN 0.882 nan 8.290 nan 0.000 0.522 49 G N -0.424 108.449 108.800 0.123 0.000 2.454 49 G HA2 0.741 4.702 3.960 0.002 0.000 0.329 49 G HA3 0.741 4.702 3.960 0.002 0.000 0.329 49 G C -2.133 172.777 174.900 0.016 0.000 1.177 49 G CA -1.161 43.963 45.100 0.040 0.000 0.951 49 G HN 0.183 nan 8.290 nan 0.000 0.485 50 P HA 0.201 nan 4.420 nan 0.000 0.268 50 P C 0.051 177.254 177.300 -0.161 0.000 1.204 50 P CA -0.269 62.792 63.100 -0.065 0.000 0.768 50 P CB 0.679 32.340 31.700 -0.064 0.000 0.842 51 L N 5.595 126.644 121.223 -0.289 0.000 2.485 51 L HA 0.087 4.428 4.340 0.002 0.000 0.275 51 L C -0.896 175.577 176.870 -0.662 0.000 1.207 51 L CA -1.080 53.346 54.840 -0.689 0.000 0.855 51 L CB 0.008 41.376 42.059 -1.152 0.000 1.114 51 L HN 0.401 nan 8.230 nan 0.000 0.485 52 P HA -0.007 nan 4.420 nan 0.000 0.253 52 P C -0.677 176.495 177.300 -0.212 0.000 1.281 52 P CA 0.505 63.377 63.100 -0.379 0.000 0.792 52 P CB -0.199 31.321 31.700 -0.300 0.000 1.193 53 F N -3.449 116.346 119.950 -0.258 0.000 2.685 53 F HA 0.613 5.141 4.527 0.002 0.000 0.315 53 F C -0.267 175.405 175.800 -0.214 0.000 1.126 53 F CA -2.029 55.821 58.000 -0.250 0.000 0.950 53 F CB 0.365 39.151 39.000 -0.357 0.000 1.360 53 F HN -0.393 nan 8.300 nan 0.000 0.469 54 S N 0.923 116.680 115.700 0.094 0.000 2.537 54 S HA 0.089 4.560 4.470 0.002 0.000 0.286 54 S C 0.588 175.223 174.600 0.058 0.000 1.299 54 S CA -0.345 57.873 58.200 0.030 0.000 1.067 54 S CB -0.122 63.069 63.200 -0.016 0.000 0.864 54 S HN 0.669 nan 8.310 nan 0.000 0.494 55 F N 4.072 123.890 119.950 -0.220 0.000 2.451 55 F HA -0.013 4.515 4.527 0.002 0.000 0.299 55 F C 1.601 177.299 175.800 -0.170 0.000 1.101 55 F CA 1.228 59.000 58.000 -0.380 0.000 1.436 55 F CB -0.118 38.233 39.000 -1.080 0.000 1.074 55 F HN 0.652 nan 8.300 nan 0.000 0.553 56 D N 1.088 121.472 120.400 -0.027 0.000 2.158 56 D HA -0.252 4.389 4.640 0.002 0.000 0.197 56 D C 2.323 178.775 176.300 0.252 0.000 0.995 56 D CA 2.085 56.126 54.000 0.069 0.000 0.846 56 D CB -0.569 40.146 40.800 -0.141 0.000 0.941 56 D HN 0.580 nan 8.370 nan 0.000 0.456 57 I N -2.179 118.454 120.570 0.105 0.000 2.756 57 I HA -0.112 4.059 4.170 0.002 0.000 0.262 57 I C 1.904 178.059 176.117 0.063 0.000 1.225 57 I CA 0.835 62.269 61.300 0.223 0.000 1.472 57 I CB -0.282 37.709 38.000 -0.016 0.000 1.094 57 I HN -0.076 nan 8.210 nan 0.000 0.454 58 L N 0.480 121.559 121.223 -0.240 0.000 2.307 58 L HA 0.006 4.347 4.340 0.002 0.000 0.211 58 L C 2.559 179.237 176.870 -0.320 0.000 1.099 58 L CA 0.625 55.243 54.840 -0.370 0.000 0.816 58 L CB -0.808 40.772 42.059 -0.798 0.000 0.952 58 L HN 0.197 nan 8.230 nan 0.000 0.455 59 T N 1.397 115.772 114.554 -0.299 0.000 2.592 59 T HA -0.151 4.200 4.350 0.002 0.000 0.267 59 T C -0.528 174.145 174.700 -0.045 0.000 1.060 59 T CA 2.135 64.206 62.100 -0.049 0.000 1.167 59 T CB -1.182 67.806 68.868 0.199 0.000 0.863 59 T HN 0.296 nan 8.240 nan 0.000 0.431 60 P HA 0.011 nan 4.420 nan 0.000 0.234 60 P C 0.641 177.882 177.300 -0.097 0.000 1.167 60 P CA 0.845 63.805 63.100 -0.234 0.000 0.763 60 P CB -0.078 31.353 31.700 -0.448 0.000 0.835 61 N N -1.005 117.714 118.700 0.032 0.000 2.373 61 N HA 0.023 4.765 4.740 0.002 0.000 0.181 61 N C 0.835 176.474 175.510 0.216 0.000 1.082 61 N CA 0.121 53.302 53.050 0.219 0.000 0.885 61 N CB -0.053 38.546 38.487 0.186 0.000 0.977 61 N HN 0.204 nan 8.380 nan 0.000 0.462 67 V N 0.154 119.904 119.914 -0.273 0.000 3.444 67 V HA 0.298 4.419 4.120 0.002 0.000 0.271 67 V C 2.062 177.877 176.094 -0.465 0.000 1.188 67 V CA 1.580 63.532 62.300 -0.581 0.000 1.168 67 V CB -0.906 30.110 31.823 -1.345 0.000 0.810 67 V HN 0.690 nan 8.190 nan 0.000 0.500 68 A N 0.474 123.317 122.820 0.038 0.000 2.119 68 A HA 0.359 4.680 4.320 0.002 0.000 0.216 68 A C 1.198 178.863 177.584 0.134 0.000 1.152 68 A CA 0.541 52.742 52.037 0.273 0.000 0.708 68 A CB -0.428 18.982 19.000 0.684 0.000 0.805 68 A HN 0.614 nan 8.150 nan 0.000 0.460 69 I N 1.343 121.958 120.570 0.074 0.000 2.310 69 I HA 0.304 4.475 4.170 0.002 0.000 0.287 69 I C -0.768 175.362 176.117 0.021 0.000 1.073 69 I CA 0.128 61.451 61.300 0.038 0.000 1.216 69 I CB 0.946 38.979 38.000 0.054 0.000 1.415 69 I HN -0.065 nan 8.210 nan 0.000 0.480 70 T N 4.365 118.945 114.554 0.042 0.000 3.159 70 T HA 0.157 4.509 4.350 0.002 0.000 0.343 70 T C -0.600 174.149 174.700 0.082 0.000 1.364 70 T CA -0.877 61.253 62.100 0.050 0.000 1.102 70 T CB 2.242 71.159 68.868 0.082 0.000 1.263 70 T HN 0.408 nan 8.240 nan 0.000 0.477 71 K N 2.781 123.193 120.400 0.020 0.000 2.262 71 K HA 0.254 4.575 4.320 0.002 0.000 0.288 71 K C -1.122 175.470 176.600 -0.012 0.000 1.090 71 K CA -0.321 55.995 56.287 0.048 0.000 0.918 71 K CB 0.131 32.647 32.500 0.027 0.000 1.139 71 K HN 0.558 nan 8.250 nan 0.000 0.462 72 Y N 3.445 123.748 120.300 0.005 0.000 2.556 72 Y HA 0.021 4.572 4.550 0.001 0.000 0.352 72 Y C 0.925 176.808 175.900 -0.027 0.000 1.006 72 Y CA 0.161 58.244 58.100 -0.028 0.000 1.277 72 Y CB 0.693 39.134 38.460 -0.031 0.000 1.136 72 Y HN 0.603 nan 8.280 nan 0.000 0.523 73 T N -1.144 113.372 114.554 -0.062 0.000 2.849 73 T HA 0.329 4.680 4.350 0.002 0.000 0.276 73 T C 0.729 175.407 174.700 -0.037 0.000 0.971 73 T CA -0.294 61.791 62.100 -0.024 0.000 0.949 73 T CB 1.130 69.971 68.868 -0.044 0.000 1.093 73 T HN 0.563 nan 8.240 nan 0.000 0.545 74 S N -0.361 115.352 115.700 0.022 0.000 3.533 74 S HA -0.137 4.334 4.470 0.002 0.000 0.347 74 S C 1.362 176.022 174.600 0.099 0.000 1.101 74 S CA 1.298 59.547 58.200 0.082 0.000 1.009 74 S CB -2.069 61.210 63.200 0.132 0.000 0.916 74 S HN 2.275 nan 8.310 nan 0.000 0.496 75 G N 0.027 108.871 108.800 0.073 0.000 2.180 75 G HA2 -0.336 3.625 3.960 0.002 0.000 0.263 75 G HA3 -0.336 3.625 3.960 0.002 0.000 0.263 75 G C 0.106 175.040 174.900 0.056 0.000 0.989 75 G CA 0.455 45.599 45.100 0.074 0.000 0.692 75 G HN 0.812 nan 8.290 nan 0.000 0.526 76 I N 2.793 123.371 120.570 0.012 0.000 2.587 76 I HA 0.141 4.312 4.170 0.002 0.000 0.284 76 I C -1.179 174.921 176.117 -0.029 0.000 1.134 76 I CA -1.629 59.635 61.300 -0.061 0.000 1.410 76 I CB 0.482 38.311 38.000 -0.284 0.000 1.392 76 I HN -0.031 nan 8.210 nan 0.000 0.545 77 P HA -0.102 nan 4.420 nan 0.000 0.262 77 P C -0.651 176.406 177.300 -0.405 0.000 1.182 77 P CA 0.117 63.118 63.100 -0.165 0.000 0.761 77 P CB 0.555 32.191 31.700 -0.107 0.000 0.795 78 D N 2.577 122.666 120.400 -0.519 0.000 2.456 78 D HA 0.022 4.663 4.640 0.002 0.000 0.219 78 D C 0.957 176.937 176.300 -0.533 0.000 1.126 78 D CA -0.623 52.841 54.000 -0.893 0.000 0.890 78 D CB -0.185 40.220 40.800 -0.658 0.000 1.025 78 D HN 0.343 nan 8.370 nan 0.000 0.511 79 Y N 3.429 123.279 120.300 -0.751 0.000 2.193 79 Y HA -0.295 4.256 4.550 0.001 0.000 0.285 79 Y C 1.134 176.513 175.900 -0.869 0.000 1.166 79 Y CA 1.727 59.353 58.100 -0.789 0.000 1.181 79 Y CB 0.029 37.892 38.460 -0.995 0.000 0.976 79 Y HN 0.343 nan 8.280 nan 0.000 0.520 80 F N 0.023 119.669 119.950 -0.507 0.000 2.149 80 F HA -0.080 4.448 4.527 0.002 0.000 0.294 80 F C 2.242 177.794 175.800 -0.412 0.000 1.095 80 F CA 1.310 58.913 58.000 -0.661 0.000 1.276 80 F CB -0.519 38.125 39.000 -0.594 0.000 1.023 80 F HN -0.229 nan 8.300 nan 0.000 0.480 81 K N 0.235 120.615 120.400 -0.033 0.000 2.211 81 K HA -0.149 4.172 4.320 0.002 0.000 0.203 81 K C 1.865 178.487 176.600 0.036 0.000 1.050 81 K CA 1.068 57.436 56.287 0.135 0.000 0.945 81 K CB -0.304 32.234 32.500 0.063 0.000 0.732 81 K HN 0.414 nan 8.250 nan 0.000 0.451 82 Q N 0.006 119.715 119.800 -0.151 0.000 2.369 82 Q HA -0.017 4.324 4.340 0.002 0.000 0.206 82 Q C 1.680 177.560 176.000 -0.201 0.000 0.963 82 Q CA 0.784 56.501 55.803 -0.144 0.000 0.894 82 Q CB 0.235 28.858 28.738 -0.192 0.000 0.965 82 Q HN 0.153 nan 8.270 nan 0.000 0.475 83 S N 0.126 115.602 115.700 -0.372 0.000 2.489 83 S HA 0.018 4.489 4.470 0.002 0.000 0.228 83 S C 0.277 174.697 174.600 -0.300 0.000 0.995 83 S CA 0.327 58.289 58.200 -0.397 0.000 0.934 83 S CB 0.008 62.926 63.200 -0.470 0.000 0.771 83 S HN 0.191 nan 8.310 nan 0.000 0.522 84 F N 2.231 122.215 119.950 0.058 0.000 2.410 84 F HA 0.235 4.763 4.527 0.001 0.000 0.334 84 F C -0.873 174.945 175.800 0.031 0.000 1.134 84 F CA -2.100 55.935 58.000 0.058 0.000 1.227 84 F CB 0.316 39.360 39.000 0.073 0.000 1.194 84 F HN -0.060 nan 8.300 nan 0.000 0.571 85 P HA -0.054 nan 4.420 nan 0.000 0.236 85 P C 0.633 178.060 177.300 0.212 0.000 1.177 85 P CA 0.930 64.188 63.100 0.262 0.000 0.773 85 P CB 0.254 32.038 31.700 0.141 0.000 0.878 86 E N 0.628 120.894 120.200 0.110 0.000 2.097 86 E HA 0.054 4.405 4.350 0.002 0.000 0.196 86 E C 1.485 178.114 176.600 0.048 0.000 1.000 86 E CA 1.541 57.975 56.400 0.056 0.000 0.804 86 E CB -0.922 28.784 29.700 0.009 0.000 0.740 86 E HN 0.399 nan 8.360 nan 0.000 0.454 87 G N -0.823 107.975 108.800 -0.004 0.000 2.587 87 G HA2 0.023 3.984 3.960 0.002 0.000 0.212 87 G HA3 0.023 3.984 3.960 0.002 0.000 0.212 87 G C -0.447 174.434 174.900 -0.031 0.000 1.327 87 G CA -0.454 44.588 45.100 -0.097 0.000 0.898 87 G HN 0.461 nan 8.290 nan 0.000 0.551 88 F N -2.793 117.137 119.950 -0.033 0.000 2.817 88 F HA 0.878 5.406 4.527 0.002 0.000 0.317 88 F C -0.104 175.765 175.800 0.114 0.000 1.168 88 F CA -0.158 57.852 58.000 0.016 0.000 0.911 88 F CB 1.164 40.165 39.000 0.001 0.000 1.337 88 F HN 1.506 nan 8.300 nan 0.000 0.464 89 T N -1.586 113.238 114.554 0.450 0.000 2.865 89 T HA 0.807 5.158 4.350 0.002 0.000 0.294 89 T C -1.693 173.316 174.700 0.514 0.000 1.119 89 T CA -0.605 61.663 62.100 0.280 0.000 1.007 89 T CB 2.531 71.452 68.868 0.089 0.000 1.225 89 T HN 1.460 nan 8.240 nan 0.000 0.515 90 W N 0.483 121.910 121.300 0.212 0.000 3.137 90 W HA 0.709 5.370 4.660 0.002 0.000 0.324 90 W C -1.516 174.996 176.519 -0.012 0.000 1.253 90 W CA -0.971 56.434 57.345 0.100 0.000 1.183 90 W CB 0.936 30.481 29.460 0.141 0.000 1.424 90 W HN 1.056 nan 8.180 nan 0.000 0.566 91 E N 2.028 122.371 120.200 0.239 0.000 2.340 91 E HA 0.804 5.155 4.350 0.002 0.000 0.273 91 E C -1.392 175.307 176.600 0.166 0.000 0.891 91 E CA -1.164 55.301 56.400 0.108 0.000 0.757 91 E CB 3.672 33.386 29.700 0.022 0.000 1.231 91 E HN 0.546 nan 8.360 nan 0.000 0.439 92 R N 1.048 121.642 120.500 0.156 0.000 2.663 92 R HA 0.397 4.738 4.340 0.002 0.000 0.267 92 R C -1.692 174.655 176.300 0.078 0.000 1.038 92 R CA -0.390 55.775 56.100 0.109 0.000 0.886 92 R CB 2.610 33.026 30.300 0.194 0.000 1.249 92 R HN 0.661 nan 8.270 nan 0.000 0.463 93 T N 1.903 116.474 114.554 0.028 0.000 2.848 93 T HA 0.402 4.753 4.350 0.002 0.000 0.285 93 T C -1.106 173.593 174.700 -0.002 0.000 0.995 93 T CA -0.363 61.767 62.100 0.050 0.000 0.970 93 T CB 1.800 70.704 68.868 0.060 0.000 0.976 93 T HN 0.481 nan 8.240 nan 0.000 0.441 94 T N 3.566 118.137 114.554 0.027 0.000 2.779 94 T HA 0.581 4.932 4.350 0.002 0.000 0.280 94 T C -0.331 174.291 174.700 -0.130 0.000 0.987 94 T CA -0.470 61.584 62.100 -0.076 0.000 0.966 94 T CB 0.396 69.238 68.868 -0.042 0.000 0.933 94 T HN 0.310 nan 8.240 nan 0.000 0.442 95 I N 3.681 124.094 120.570 -0.262 0.000 2.330 95 I HA 0.353 4.524 4.170 0.002 0.000 0.289 95 I C -0.538 175.346 176.117 -0.388 0.000 1.001 95 I CA -0.669 60.385 61.300 -0.409 0.000 1.193 95 I CB 0.552 38.360 38.000 -0.320 0.000 1.345 95 I HN 0.541 nan 8.210 nan 0.000 0.461 96 Y N 3.804 123.886 120.300 -0.363 0.000 2.301 96 Y HA 0.161 4.712 4.550 0.002 0.000 0.325 96 Y C 1.679 177.463 175.900 -0.194 0.000 1.203 96 Y CA -0.434 57.544 58.100 -0.204 0.000 1.255 96 Y CB 0.964 39.287 38.460 -0.229 0.000 1.232 96 Y HN 0.695 nan 8.280 nan 0.000 0.501 97 E N -0.349 119.875 120.200 0.041 0.000 2.333 97 E HA -0.188 4.163 4.350 0.002 0.000 0.198 97 E C 0.050 176.654 176.600 0.007 0.000 1.007 97 E CA 1.437 57.845 56.400 0.013 0.000 0.845 97 E CB -0.166 29.554 29.700 0.034 0.000 0.766 97 E HN 0.716 nan 8.360 nan 0.000 0.507 98 D N -0.370 120.038 120.400 0.014 0.000 2.395 98 D HA 0.161 4.802 4.640 0.002 0.000 0.226 98 D C 1.161 177.430 176.300 -0.052 0.000 1.146 98 D CA 0.171 54.164 54.000 -0.011 0.000 0.830 98 D CB 0.458 41.256 40.800 -0.002 0.000 0.958 98 D HN 0.312 nan 8.370 nan 0.000 0.501 99 G N -0.726 108.022 108.800 -0.087 0.000 2.195 99 G HA2 -0.149 3.812 3.960 0.002 0.000 0.246 99 G HA3 -0.149 3.812 3.960 0.002 0.000 0.246 99 G C 0.506 175.310 174.900 -0.159 0.000 0.984 99 G CA -0.039 45.017 45.100 -0.074 0.000 0.633 99 G HN 0.818 nan 8.290 nan 0.000 0.525 100 A N -0.390 122.204 122.820 -0.377 0.000 2.371 100 A HA 0.759 5.080 4.320 0.002 0.000 0.257 100 A C -0.505 176.743 177.584 -0.561 0.000 1.089 100 A CA 0.048 51.666 52.037 -0.698 0.000 0.794 100 A CB 0.488 18.398 19.000 -1.818 0.000 1.029 100 A HN 0.812 nan 8.150 nan 0.000 0.488 101 Y N -0.210 119.909 120.300 -0.302 0.000 2.442 101 Y HA 0.598 5.149 4.550 0.002 0.000 0.344 101 Y C -0.410 175.541 175.900 0.085 0.000 0.976 101 Y CA -0.518 57.560 58.100 -0.037 0.000 1.040 101 Y CB 2.302 40.749 38.460 -0.021 0.000 1.228 101 Y HN 0.658 nan 8.280 nan 0.000 0.451 102 L N 2.820 124.230 121.223 0.311 0.000 2.441 102 L HA 0.658 4.999 4.340 0.002 0.000 0.270 102 L C -1.152 175.849 176.870 0.219 0.000 0.973 102 L CA -0.122 54.908 54.840 0.316 0.000 0.842 102 L CB 1.541 43.858 42.059 0.429 0.000 1.239 102 L HN 0.651 nan 8.230 nan 0.000 0.406 103 T N 2.228 116.884 114.554 0.169 0.000 2.824 103 T HA 0.620 4.971 4.350 0.002 0.000 0.280 103 T C -0.517 174.234 174.700 0.084 0.000 0.995 103 T CA -0.362 61.806 62.100 0.113 0.000 1.009 103 T CB 1.624 70.540 68.868 0.079 0.000 0.955 103 T HN 0.561 nan 8.240 nan 0.000 0.452 104 T N 2.941 117.536 114.554 0.069 0.000 2.876 104 T HA 0.591 4.942 4.350 0.002 0.000 0.289 104 T C -0.934 173.693 174.700 -0.121 0.000 1.014 104 T CA -0.826 61.271 62.100 -0.005 0.000 0.986 104 T CB 1.921 70.830 68.868 0.068 0.000 1.021 104 T HN 0.453 nan 8.240 nan 0.000 0.458 105 Q N 2.259 121.925 119.800 -0.225 0.000 2.310 105 Q HA 0.515 4.856 4.340 0.002 0.000 0.270 105 Q C -1.362 174.362 176.000 -0.461 0.000 1.025 105 Q CA -0.568 55.068 55.803 -0.279 0.000 0.772 105 Q CB 1.498 30.145 28.738 -0.151 0.000 1.253 105 Q HN 0.553 nan 8.270 nan 0.000 0.450 106 Q N 2.645 122.015 119.800 -0.717 0.000 2.372 106 Q HA 0.413 4.754 4.340 0.002 0.000 0.273 106 Q C -1.586 174.117 176.000 -0.494 0.000 1.078 106 Q CA -0.430 54.890 55.803 -0.806 0.000 0.806 106 Q CB 2.156 29.857 28.738 -1.729 0.000 1.332 106 Q HN 0.902 nan 8.270 nan 0.000 0.435 107 E N 1.703 121.737 120.200 -0.276 0.000 2.210 107 E HA 0.496 4.847 4.350 0.002 0.000 0.266 107 E C -1.416 175.125 176.600 -0.098 0.000 0.883 107 E CA -0.369 55.944 56.400 -0.146 0.000 0.761 107 E CB 1.671 31.325 29.700 -0.077 0.000 1.156 107 E HN 0.469 nan 8.360 nan 0.000 0.412 108 T N 4.885 119.324 114.554 -0.192 0.000 2.809 108 T HA 0.385 4.736 4.350 0.002 0.000 0.284 108 T C -0.884 173.731 174.700 -0.142 0.000 0.992 108 T CA -0.804 61.187 62.100 -0.182 0.000 0.957 108 T CB 0.910 69.364 68.868 -0.691 0.000 0.942 108 T HN 0.458 nan 8.240 nan 0.000 0.439 109 K N 1.797 122.230 120.400 0.055 0.000 2.444 109 K HA 0.790 5.112 4.320 0.002 0.000 0.252 109 K C -1.556 175.112 176.600 0.114 0.000 0.993 109 K CA -1.238 55.107 56.287 0.096 0.000 0.847 109 K CB 1.806 34.340 32.500 0.056 0.000 1.340 109 K HN 0.330 nan 8.250 nan 0.000 0.446 110 L N 1.966 123.250 121.223 0.102 0.000 2.324 110 L HA 0.374 4.716 4.340 0.002 0.000 0.274 110 L C -1.642 175.212 176.870 -0.026 0.000 1.012 110 L CA -0.175 54.637 54.840 -0.047 0.000 0.859 110 L CB 0.927 42.840 42.059 -0.245 0.000 1.224 110 L HN 0.575 nan 8.230 nan 0.000 0.429 111 D N 5.162 125.543 120.400 -0.032 0.000 2.412 111 D HA 0.577 5.218 4.640 0.002 0.000 0.224 111 D C 0.891 177.172 176.300 -0.032 0.000 1.093 111 D CA 0.861 54.851 54.000 -0.017 0.000 0.850 111 D CB 1.468 42.267 40.800 -0.002 0.000 1.046 111 D HN 0.834 nan 8.370 nan 0.000 0.507 112 G N 4.261 113.045 108.800 -0.028 0.000 2.561 112 G HA2 -0.358 3.603 3.960 0.002 0.000 0.289 112 G HA3 -0.358 3.603 3.960 0.002 0.000 0.289 112 G C 0.424 175.293 174.900 -0.053 0.000 1.169 112 G CA -0.040 45.042 45.100 -0.030 0.000 0.980 112 G HN 0.559 nan 8.290 nan 0.000 0.550 113 N N -0.211 118.458 118.700 -0.052 0.000 2.328 113 N HA 0.430 5.171 4.740 0.002 0.000 0.247 113 N C -0.528 174.934 175.510 -0.080 0.000 1.165 113 N CA 0.219 53.229 53.050 -0.066 0.000 0.873 113 N CB 0.954 39.417 38.487 -0.040 0.000 1.125 113 N HN 0.652 nan 8.380 nan 0.000 0.513 114 C N 1.186 120.433 119.300 -0.089 0.000 2.340 114 C HA 0.462 4.923 4.460 0.002 0.000 0.323 114 C C -0.271 174.635 174.990 -0.139 0.000 1.260 114 C CA -1.016 57.938 59.018 -0.106 0.000 1.464 114 C CB -0.658 27.033 27.740 -0.082 0.000 2.156 114 C HN 0.301 nan 8.230 nan 0.000 0.476 115 L N 6.288 127.397 121.223 -0.191 0.000 2.360 115 L HA 0.427 4.768 4.340 0.002 0.000 0.276 115 L C -0.158 176.492 176.870 -0.366 0.000 1.121 115 L CA -0.025 54.680 54.840 -0.225 0.000 0.845 115 L CB 1.068 43.003 42.059 -0.208 0.000 1.143 115 L HN 0.444 nan 8.230 nan 0.000 0.452 116 V N 4.651 124.455 119.914 -0.184 0.000 2.384 116 V HA 0.352 4.473 4.120 0.002 0.000 0.287 116 V C -0.524 175.629 176.094 0.099 0.000 1.020 116 V CA -0.543 61.691 62.300 -0.109 0.000 0.850 116 V CB 1.129 32.977 31.823 0.040 0.000 0.987 116 V HN 0.434 nan 8.190 nan 0.000 0.436 117 Y N 3.335 123.674 120.300 0.065 0.000 2.352 117 Y HA 0.502 5.053 4.550 0.002 0.000 0.339 117 Y C 0.492 176.457 175.900 0.108 0.000 0.992 117 Y CA -1.035 57.101 58.100 0.059 0.000 1.100 117 Y CB 1.762 40.263 38.460 0.068 0.000 1.192 117 Y HN 0.509 nan 8.280 nan 0.000 0.458 118 N N 4.870 123.696 118.700 0.210 0.000 2.483 118 N HA 0.458 5.199 4.740 0.002 0.000 0.267 118 N C -1.302 174.217 175.510 0.015 0.000 0.998 118 N CA -0.336 52.798 53.050 0.139 0.000 0.918 118 N CB 2.019 40.547 38.487 0.070 0.000 1.215 118 N HN 0.588 nan 8.380 nan 0.000 0.500 119 I N 1.554 122.143 120.570 0.031 0.000 2.474 119 I HA 0.377 4.548 4.170 0.002 0.000 0.294 119 I C -0.029 176.061 176.117 -0.045 0.000 1.005 119 I CA -0.620 60.645 61.300 -0.057 0.000 1.113 119 I CB 1.839 39.835 38.000 -0.005 0.000 1.289 119 I HN 0.035 nan 8.210 nan 0.000 0.436 120 K N 6.719 127.063 120.400 -0.093 0.000 2.376 120 K HA 0.730 5.051 4.320 0.002 0.000 0.257 120 K C -1.230 175.337 176.600 -0.055 0.000 0.939 120 K CA -0.552 55.693 56.287 -0.069 0.000 0.809 120 K CB 2.615 35.072 32.500 -0.070 0.000 1.121 120 K HN 0.470 nan 8.250 nan 0.000 0.425 121 I N 3.764 124.313 120.570 -0.035 0.000 2.647 121 I HA 0.415 4.586 4.170 0.002 0.000 0.295 121 I C -1.036 175.099 176.117 0.028 0.000 1.078 121 I CA -0.920 60.394 61.300 0.023 0.000 1.048 121 I CB 1.848 39.913 38.000 0.108 0.000 1.239 121 I HN 0.355 nan 8.210 nan 0.000 0.421 122 L N 4.989 126.255 121.223 0.072 0.000 2.404 122 L HA 0.657 4.998 4.340 0.002 0.000 0.272 122 L C -0.202 176.755 176.870 0.146 0.000 0.980 122 L CA -0.444 54.448 54.840 0.086 0.000 0.836 122 L CB 1.986 44.080 42.059 0.057 0.000 1.238 122 L HN 0.698 nan 8.230 nan 0.000 0.408 123 G N 1.695 110.601 108.800 0.178 0.000 2.482 123 G HA2 0.711 4.672 3.960 0.002 0.000 0.317 123 G HA3 0.711 4.672 3.960 0.002 0.000 0.317 123 G C -0.875 174.193 174.900 0.281 0.000 1.241 123 G CA -0.516 44.755 45.100 0.284 0.000 0.967 123 G HN 0.802 nan 8.290 nan 0.000 0.482 124 C N 0.370 119.860 119.300 0.317 0.000 3.288 124 C HA 0.738 5.199 4.460 0.002 0.000 0.318 124 C C 0.263 175.338 174.990 0.143 0.000 1.356 124 C CA -1.043 58.108 59.018 0.223 0.000 1.359 124 C CB 1.335 29.153 27.740 0.130 0.000 1.688 124 C HN 0.852 nan 8.230 nan 0.000 0.467 125 N N -0.890 117.884 118.700 0.123 0.000 2.741 125 N HA -0.181 4.560 4.740 0.002 0.000 0.250 125 N C -0.740 174.755 175.510 -0.025 0.000 1.115 125 N CA 1.178 54.261 53.050 0.056 0.000 0.724 125 N CB -1.657 36.869 38.487 0.065 0.000 1.090 125 N HN 0.815 nan 8.380 nan 0.000 0.558 126 F N 2.069 122.002 119.950 -0.029 0.000 2.504 126 F HA 0.211 4.739 4.527 0.002 0.000 0.369 126 F C -1.214 174.557 175.800 -0.048 0.000 1.082 126 F CA -1.560 56.386 58.000 -0.089 0.000 1.216 126 F CB 0.374 39.271 39.000 -0.171 0.000 1.108 126 F HN -0.099 nan 8.300 nan 0.000 0.554 127 P HA -0.006 nan 4.420 nan 0.000 0.267 127 P C -2.043 175.301 177.300 0.075 0.000 1.209 127 P CA -1.092 62.046 63.100 0.063 0.000 0.763 127 P CB 0.608 32.327 31.700 0.031 0.000 0.816 128 P HA -0.163 nan 4.420 nan 0.000 0.218 128 P C 0.590 177.913 177.300 0.039 0.000 1.148 128 P CA 1.427 64.560 63.100 0.054 0.000 0.822 128 P CB 0.160 31.890 31.700 0.050 0.000 0.784 129 N N -0.316 118.404 118.700 0.032 0.000 2.268 129 N HA 0.099 4.840 4.740 0.002 0.000 0.204 129 N C 1.128 176.649 175.510 0.019 0.000 1.124 129 N CA 0.182 53.245 53.050 0.022 0.000 0.838 129 N CB 0.305 38.803 38.487 0.018 0.000 0.994 129 N HN 0.145 nan 8.380 nan 0.000 0.489 130 G N 1.662 110.478 108.800 0.026 0.000 2.599 130 G HA2 0.171 4.132 3.960 0.002 0.000 0.264 130 G HA3 0.171 4.132 3.960 0.002 0.000 0.264 130 G C -1.162 173.744 174.900 0.011 0.000 1.200 130 G CA -0.845 44.268 45.100 0.022 0.000 0.896 130 G HN -0.052 nan 8.290 nan 0.000 0.536 131 P HA -0.071 nan 4.420 nan 0.000 0.220 131 P C 1.131 178.414 177.300 -0.030 0.000 1.148 131 P CA 0.369 63.457 63.100 -0.021 0.000 0.803 131 P CB 0.133 31.812 31.700 -0.034 0.000 0.782 135 K N 0.918 121.308 120.400 -0.017 0.000 3.150 135 K HA -0.225 4.096 4.320 0.002 0.000 0.267 135 K C 0.387 176.972 176.600 -0.025 0.000 1.028 135 K CA 1.018 57.292 56.287 -0.021 0.000 0.753 135 K CB -0.906 31.580 32.500 -0.023 0.000 1.288 135 K HN 0.164 nan 8.250 nan 0.000 0.473 136 K N 0.075 120.455 120.400 -0.034 0.000 2.358 136 K HA 0.004 4.325 4.320 0.002 0.000 0.197 136 K C 0.660 177.223 176.600 -0.062 0.000 1.025 136 K CA 0.566 56.829 56.287 -0.040 0.000 1.104 136 K CB 0.633 33.112 32.500 -0.036 0.000 0.855 136 K HN 0.450 nan 8.250 nan 0.000 0.531 137 T N -0.550 113.956 114.554 -0.080 0.000 2.899 137 T HA 0.148 4.499 4.350 0.002 0.000 0.295 137 T C 0.348 174.984 174.700 -0.107 0.000 1.033 137 T CA -0.513 61.511 62.100 -0.126 0.000 1.084 137 T CB 1.226 69.981 68.868 -0.189 0.000 0.979 137 T HN 0.034 nan 8.240 nan 0.000 0.532 138 Q N 1.197 120.922 119.800 -0.126 0.000 2.470 138 Q HA 0.477 4.818 4.340 0.002 0.000 0.389 138 Q C 0.614 176.571 176.000 -0.072 0.000 0.888 138 Q CA -0.577 55.181 55.803 -0.075 0.000 1.106 138 Q CB 0.710 29.413 28.738 -0.058 0.000 1.368 138 Q HN 1.273 nan 8.270 nan 0.000 0.403 139 G N 0.412 109.136 108.800 -0.126 0.000 2.756 139 G HA2 -0.232 3.729 3.960 0.002 0.000 0.678 139 G HA3 -0.232 3.729 3.960 0.002 0.000 0.678 139 G C -1.201 173.590 174.900 -0.182 0.000 1.349 139 G CA -1.017 44.029 45.100 -0.090 0.000 0.847 139 G HN 0.299 nan 8.290 nan 0.000 0.548 140 W N 0.034 121.387 121.300 0.089 0.000 2.448 140 W HA 0.641 5.302 4.660 0.002 0.000 0.339 140 W C 0.533 177.111 176.519 0.098 0.000 1.124 140 W CA -0.353 57.048 57.345 0.094 0.000 1.262 140 W CB 1.216 30.722 29.460 0.077 0.000 1.251 140 W HN 0.793 nan 8.180 nan 0.000 0.597 141 E N 3.318 123.750 120.200 0.386 0.000 2.349 141 E HA 0.300 4.651 4.350 0.002 0.000 0.262 141 E C -1.991 174.743 176.600 0.223 0.000 1.088 141 E CA -1.857 54.695 56.400 0.254 0.000 0.899 141 E CB 0.378 30.203 29.700 0.209 0.000 1.044 141 E HN -0.020 nan 8.360 nan 0.000 0.420 142 P HA 0.070 nan 4.420 nan 0.000 0.271 142 P C -0.550 176.798 177.300 0.079 0.000 1.233 142 P CA -0.358 62.806 63.100 0.105 0.000 0.789 142 P CB 0.387 32.130 31.700 0.071 0.000 0.951 143 C N -0.851 118.482 119.300 0.056 0.000 3.236 143 C HA 0.732 5.193 4.460 0.002 0.000 0.312 143 C C -0.503 174.494 174.990 0.011 0.000 1.374 143 C CA -0.851 58.188 59.018 0.034 0.000 1.455 143 C CB 1.232 28.986 27.740 0.024 0.000 1.834 143 C HN 0.765 nan 8.230 nan 0.000 0.460 144 C N 2.080 121.385 119.300 0.007 0.000 2.316 144 C HA 0.681 5.142 4.460 0.002 0.000 0.324 144 C C 0.018 175.046 174.990 0.062 0.000 1.226 144 C CA 0.183 59.202 59.018 0.001 0.000 1.450 144 C CB -0.458 27.263 27.740 -0.033 0.000 2.123 144 C HN 1.086 nan 8.230 nan 0.000 0.454 148 Y N -1.768 118.313 120.300 -0.365 0.000 2.581 148 Y HA 0.599 5.150 4.550 0.001 0.000 0.337 148 Y C -0.379 175.462 175.900 -0.099 0.000 1.108 148 Y CA -1.200 56.802 58.100 -0.162 0.000 1.033 148 Y CB 1.200 39.682 38.460 0.037 0.000 1.318 148 Y HN 0.520 nan 8.280 nan 0.000 0.459 149 T N 0.476 115.055 114.554 0.041 0.000 2.904 149 T HA 0.706 5.057 4.350 0.002 0.000 0.290 149 T C -0.488 174.247 174.700 0.058 0.000 1.018 149 T CA -0.686 61.381 62.100 -0.055 0.000 1.075 149 T CB 1.686 70.524 68.868 -0.050 0.000 0.986 149 T HN 0.992 nan 8.240 nan 0.000 0.523 150 R N 1.018 121.509 120.500 -0.014 0.000 2.633 150 R HA 0.251 4.592 4.340 0.002 0.000 0.256 150 R C -1.265 175.033 176.300 -0.004 0.000 1.131 150 R CA -0.374 55.749 56.100 0.038 0.000 0.994 150 R CB 0.903 31.265 30.300 0.102 0.000 1.261 150 R HN 0.850 nan 8.270 nan 0.000 0.446 151 D N 2.967 123.373 120.400 0.010 0.000 2.837 151 D HA -0.199 4.442 4.640 0.002 0.000 0.230 151 D C 0.695 176.993 176.300 -0.004 0.000 1.152 151 D CA 1.994 55.997 54.000 0.005 0.000 0.736 151 D CB -0.959 39.845 40.800 0.007 0.000 1.084 151 D HN 1.093 nan 8.370 nan 0.000 0.429 152 G N -1.885 106.907 108.800 -0.014 0.000 2.184 152 G HA2 -0.259 3.702 3.960 0.002 0.000 0.264 152 G HA3 -0.259 3.702 3.960 0.002 0.000 0.264 152 G C 0.484 175.366 174.900 -0.030 0.000 0.975 152 G CA 1.240 46.332 45.100 -0.013 0.000 0.642 152 G HN 1.210 nan 8.290 nan 0.000 0.536 153 V N -2.759 117.108 119.914 -0.077 0.000 3.181 153 V HA 0.930 5.051 4.120 0.002 0.000 0.314 153 V C 0.143 176.029 176.094 -0.346 0.000 1.173 153 V CA -1.474 60.740 62.300 -0.144 0.000 1.052 153 V CB 2.002 33.809 31.823 -0.027 0.000 1.123 153 V HN 0.719 nan 8.190 nan 0.000 0.454 154 L N 1.201 122.096 121.223 -0.548 0.000 2.295 154 L HA 0.756 5.097 4.340 0.002 0.000 0.285 154 L C -0.321 176.394 176.870 -0.259 0.000 1.035 154 L CA 0.236 54.752 54.840 -0.540 0.000 0.806 154 L CB 0.793 42.304 42.059 -0.913 0.000 1.214 154 L HN 0.988 nan 8.230 nan 0.000 0.426 155 C N 2.857 121.889 119.300 -0.446 0.000 2.454 155 C HA 0.960 5.421 4.460 0.002 0.000 0.336 155 C C 0.521 175.171 174.990 -0.565 0.000 1.189 155 C CA -0.550 58.130 59.018 -0.564 0.000 1.877 155 C CB 0.956 28.142 27.740 -0.923 0.000 2.348 155 C HN 0.979 nan 8.230 nan 0.000 0.508 156 G N 1.176 109.789 108.800 -0.311 0.000 2.667 156 G HA2 0.675 4.636 3.960 0.002 0.000 0.298 156 G HA3 0.675 4.636 3.960 0.002 0.000 0.298 156 G C -1.948 172.933 174.900 -0.031 0.000 1.377 156 G CA -0.207 44.825 45.100 -0.114 0.000 0.964 156 G HN 0.696 nan 8.290 nan 0.000 0.493 157 Q N -0.019 119.829 119.800 0.080 0.000 2.315 157 Q HA 0.643 4.984 4.340 0.002 0.000 0.273 157 Q C -1.326 174.747 176.000 0.121 0.000 1.053 157 Q CA -0.673 55.230 55.803 0.166 0.000 0.817 157 Q CB 2.985 31.904 28.738 0.303 0.000 1.326 157 Q HN 0.557 nan 8.270 nan 0.000 0.423 158 T N 1.690 116.314 114.554 0.116 0.000 2.894 158 T HA 0.587 4.938 4.350 0.002 0.000 0.309 158 T C -0.668 174.044 174.700 0.020 0.000 1.208 158 T CA -0.582 61.545 62.100 0.044 0.000 1.016 158 T CB 1.268 70.136 68.868 0.000 0.000 1.192 158 T HN 0.334 nan 8.240 nan 0.000 0.491 162 L N 2.514 123.748 121.223 0.017 0.000 2.326 162 L HA 0.372 4.713 4.340 0.002 0.000 0.278 162 L C 0.352 177.136 176.870 -0.143 0.000 1.092 162 L CA -0.419 54.203 54.840 -0.364 0.000 0.810 162 L CB 1.411 43.117 42.059 -0.589 0.000 1.153 162 L HN 0.723 nan 8.230 nan 0.000 0.439 163 K N 2.491 122.775 120.400 -0.195 0.000 2.276 163 K HA 0.347 4.668 4.320 0.002 0.000 0.283 163 K C -0.887 175.559 176.600 -0.256 0.000 1.044 163 K CA -0.552 55.552 56.287 -0.304 0.000 0.944 163 K CB 0.957 33.350 32.500 -0.177 0.000 1.012 163 K HN 0.523 nan 8.250 nan 0.000 0.472 164 C N 1.439 120.573 119.300 -0.277 0.000 2.470 164 C HA 0.408 4.869 4.460 0.002 0.000 0.341 164 C C 1.978 176.886 174.990 -0.136 0.000 1.190 164 C CA -0.653 58.264 59.018 -0.167 0.000 1.904 164 C CB 1.185 28.848 27.740 -0.128 0.000 2.354 164 C HN 1.007 nan 8.230 nan 0.000 0.509 165 A N 0.959 123.725 122.820 -0.089 0.000 1.892 165 A HA -0.191 4.130 4.320 0.002 0.000 0.218 165 A C 1.671 179.219 177.584 -0.060 0.000 1.188 165 A CA 2.091 54.089 52.037 -0.065 0.000 0.631 165 A CB -0.604 18.369 19.000 -0.045 0.000 0.822 165 A HN 0.936 nan 8.150 nan 0.000 0.447 166 D N -1.190 119.177 120.400 -0.055 0.000 2.393 166 D HA 0.009 4.650 4.640 0.002 0.000 0.220 166 D C 1.469 177.742 176.300 -0.046 0.000 0.974 166 D CA 1.475 55.450 54.000 -0.041 0.000 0.931 166 D CB -0.269 40.512 40.800 -0.031 0.000 0.889 166 D HN 0.764 nan 8.370 nan 0.000 0.512 167 G N 0.275 109.027 108.800 -0.079 0.000 2.194 167 G HA2 -0.244 3.717 3.960 0.002 0.000 0.236 167 G HA3 -0.244 3.717 3.960 0.002 0.000 0.236 167 G C 0.455 175.293 174.900 -0.104 0.000 0.987 167 G CA -0.163 44.890 45.100 -0.080 0.000 0.635 167 G HN 0.233 nan 8.290 nan 0.000 0.520 168 N N 0.371 119.009 118.700 -0.103 0.000 2.364 168 N HA 0.460 5.202 4.740 0.002 0.000 0.264 168 N C -0.331 175.049 175.510 -0.218 0.000 1.263 168 N CA 0.125 53.142 53.050 -0.056 0.000 0.959 168 N CB 0.311 38.789 38.487 -0.016 0.000 1.204 168 N HN 0.390 nan 8.380 nan 0.000 0.550 169 H N 0.043 119.113 119.070 -0.000 0.000 2.821 169 H HA 0.359 4.916 4.556 0.002 0.000 0.373 169 H C -0.920 174.414 175.328 0.009 0.000 1.165 169 H CA -0.635 55.413 56.048 -0.001 0.000 1.154 169 H CB 2.420 32.192 29.762 0.016 0.000 1.765 169 H HN 0.240 nan 8.280 nan 0.000 0.549 170 L N 2.562 123.856 121.223 0.118 0.000 2.319 170 L HA 0.284 4.625 4.340 0.002 0.000 0.281 170 L C 0.196 177.160 176.870 0.156 0.000 1.005 170 L CA -0.309 54.597 54.840 0.111 0.000 0.828 170 L CB 1.177 43.284 42.059 0.081 0.000 1.227 170 L HN 0.734 nan 8.230 nan 0.000 0.415 171 T N 1.667 116.302 114.554 0.136 0.000 2.934 171 T HA 0.786 5.137 4.350 0.002 0.000 0.283 171 T C 0.088 174.820 174.700 0.053 0.000 1.005 171 T CA -0.239 61.931 62.100 0.116 0.000 1.041 171 T CB 1.335 70.241 68.868 0.063 0.000 1.042 171 T HN 0.971 nan 8.240 nan 0.000 0.505 172 C N 0.633 119.926 119.300 -0.011 0.000 3.318 172 C HA 0.839 5.300 4.460 0.002 0.000 0.322 172 C C -1.195 173.750 174.990 -0.075 0.000 1.398 172 C CA -0.995 57.902 59.018 -0.200 0.000 1.339 172 C CB 0.768 28.087 27.740 -0.701 0.000 1.668 172 C HN 1.210 nan 8.230 nan 0.000 0.462 173 H N 0.750 119.688 119.070 -0.219 0.000 2.658 173 H HA 0.814 5.371 4.556 0.002 0.000 0.337 173 H C -1.699 173.542 175.328 -0.145 0.000 1.009 173 H CA -0.912 55.054 56.048 -0.136 0.000 1.231 173 H CB 1.183 30.891 29.762 -0.090 0.000 1.508 173 H HN 0.699 nan 8.280 nan 0.000 0.517 174 L N 5.534 126.850 121.223 0.154 0.000 2.295 174 L HA 0.529 4.870 4.340 0.002 0.000 0.285 174 L C 0.137 176.981 176.870 -0.043 0.000 1.035 174 L CA -0.233 54.583 54.840 -0.040 0.000 0.806 174 L CB 1.246 43.248 42.059 -0.095 0.000 1.214 174 L HN 0.567 nan 8.230 nan 0.000 0.426 175 R N 1.924 122.341 120.500 -0.139 0.000 2.435 175 R HA 0.662 5.003 4.340 0.002 0.000 0.308 175 R C -1.046 175.183 176.300 -0.118 0.000 0.975 175 R CA -0.519 55.507 56.100 -0.122 0.000 0.867 175 R CB 1.671 31.859 30.300 -0.188 0.000 1.171 175 R HN 0.551 nan 8.270 nan 0.000 0.470 176 T N 0.860 115.312 114.554 -0.170 0.000 2.908 176 T HA 0.453 4.804 4.350 0.002 0.000 0.290 176 T C -0.261 174.215 174.700 -0.374 0.000 1.034 176 T CA -0.618 61.301 62.100 -0.302 0.000 1.010 176 T CB 2.167 70.703 68.868 -0.553 0.000 1.068 176 T HN 0.274 nan 8.240 nan 0.000 0.481 177 T N 2.497 116.842 114.554 -0.347 0.000 2.840 177 T HA 0.476 4.827 4.350 0.002 0.000 0.287 177 T C -1.218 173.346 174.700 -0.227 0.000 0.991 177 T CA -0.496 61.455 62.100 -0.248 0.000 0.964 177 T CB 0.280 69.095 68.868 -0.089 0.000 0.954 177 T HN 0.432 nan 8.240 nan 0.000 0.438 178 Y N 2.231 122.586 120.300 0.093 0.000 2.330 178 Y HA 0.543 5.094 4.550 0.002 0.000 0.336 178 Y C 1.002 177.054 175.900 0.254 0.000 1.036 178 Y CA -1.018 57.236 58.100 0.256 0.000 1.125 178 Y CB 1.144 39.767 38.460 0.273 0.000 1.194 178 Y HN 0.294 nan 8.280 nan 0.000 0.469 179 R N 1.986 122.752 120.500 0.444 0.000 2.358 179 R HA 0.309 4.650 4.340 0.002 0.000 0.309 179 R C -0.545 175.916 176.300 0.268 0.000 1.026 179 R CA -0.577 55.713 56.100 0.317 0.000 0.909 179 R CB 1.711 32.130 30.300 0.199 0.000 1.153 179 R HN 0.606 nan 8.270 nan 0.000 0.515 180 S N 1.502 117.284 115.700 0.137 0.000 2.562 180 S HA 0.062 4.534 4.470 0.002 0.000 0.281 180 S C 0.837 175.436 174.600 -0.002 0.000 1.333 180 S CA -0.148 57.983 58.200 -0.115 0.000 1.052 180 S CB 0.641 63.514 63.200 -0.545 0.000 0.884 180 S HN 0.563 nan 8.310 nan 0.000 0.506 181 K N 2.027 122.426 120.400 -0.001 0.000 2.404 181 K HA 0.134 4.455 4.320 0.002 0.000 0.194 181 K C 0.475 177.063 176.600 -0.019 0.000 1.023 181 K CA 0.077 56.369 56.287 0.007 0.000 1.094 181 K CB 0.204 32.714 32.500 0.017 0.000 0.841 181 K HN 0.450 nan 8.250 nan 0.000 0.523 182 K N 1.046 121.410 120.400 -0.061 0.000 2.118 182 K HA 0.322 4.643 4.320 0.002 0.000 0.264 182 K C -0.545 176.031 176.600 -0.040 0.000 1.000 182 K CA -0.447 55.804 56.287 -0.059 0.000 0.929 182 K CB 1.049 33.486 32.500 -0.106 0.000 1.021 182 K HN -0.024 nan 8.250 nan 0.000 0.463 183 A N 2.145 124.951 122.820 -0.023 0.000 2.498 183 A HA 0.241 4.562 4.320 0.002 0.000 0.239 183 A C 1.065 178.642 177.584 -0.010 0.000 1.068 183 A CA 0.659 52.690 52.037 -0.010 0.000 0.766 183 A CB 0.365 19.362 19.000 -0.005 0.000 1.003 183 A HN 0.946 nan 8.150 nan 0.000 0.497 184 A N 2.060 124.883 122.820 0.004 0.000 1.940 184 A HA -0.149 4.172 4.320 0.002 0.000 0.219 184 A C 1.993 179.580 177.584 0.005 0.000 1.176 184 A CA 2.230 54.274 52.037 0.012 0.000 0.631 184 A CB -0.406 18.605 19.000 0.019 0.000 0.814 184 A HN 0.848 nan 8.150 nan 0.000 0.446 185 K N -0.249 120.152 120.400 0.002 0.000 2.209 185 K HA 0.015 4.336 4.320 0.002 0.000 0.204 185 K C 1.387 177.985 176.600 -0.003 0.000 1.048 185 K CA 1.221 57.509 56.287 0.001 0.000 0.940 185 K CB -0.271 32.230 32.500 0.002 0.000 0.729 185 K HN 0.403 nan 8.250 nan 0.000 0.451 186 A N -0.209 122.605 122.820 -0.010 0.000 2.460 186 A HA 0.302 4.623 4.320 0.002 0.000 0.258 186 A C -0.351 177.215 177.584 -0.030 0.000 1.300 186 A CA -0.266 51.761 52.037 -0.017 0.000 0.913 186 A CB -0.013 18.976 19.000 -0.017 0.000 1.031 186 A HN 0.137 nan 8.150 nan 0.000 0.512 187 L N 0.044 121.252 121.223 -0.025 0.000 2.381 187 L HA 0.622 4.963 4.340 0.002 0.000 0.274 187 L C 0.440 177.305 176.870 -0.008 0.000 0.988 187 L CA -0.579 54.243 54.840 -0.031 0.000 0.824 187 L CB 1.706 43.750 42.059 -0.025 0.000 1.263 187 L HN 0.388 nan 8.230 nan 0.000 0.410 191 P HA 0.260 nan 4.420 nan 0.000 0.277 191 P C -0.265 177.231 177.300 0.325 0.000 1.276 191 P CA -0.438 62.788 63.100 0.210 0.000 0.788 191 P CB 0.631 32.466 31.700 0.226 0.000 1.114 192 F N 2.180 122.226 119.950 0.161 0.000 2.607 192 F HA 0.085 4.613 4.527 0.001 0.000 0.374 192 F C 0.962 176.854 175.800 0.154 0.000 1.104 192 F CA 1.102 59.161 58.000 0.099 0.000 1.296 192 F CB 0.155 39.150 39.000 -0.010 0.000 1.085 192 F HN 0.442 nan 8.300 nan 0.000 0.584 193 H N 3.398 122.069 119.070 -0.666 0.000 2.883 193 H HA 0.428 4.985 4.556 0.002 0.000 0.277 193 H C -1.931 172.841 175.328 -0.925 0.000 1.451 193 H CA -1.242 54.480 56.048 -0.544 0.000 1.157 193 H CB 0.605 30.180 29.762 -0.312 0.000 1.851 193 H HN 0.486 nan 8.280 nan 0.000 0.566 194 F N -0.166 119.665 119.950 -0.198 0.000 2.598 194 F HA 0.591 5.118 4.527 0.001 0.000 0.327 194 F C 0.319 175.963 175.800 -0.261 0.000 1.057 194 F CA -0.908 56.939 58.000 -0.256 0.000 0.957 194 F CB 2.396 41.330 39.000 -0.111 0.000 1.278 194 F HN 0.528 nan 8.300 nan 0.000 0.484 195 S N 0.886 116.526 115.700 -0.100 0.000 2.736 195 S HA 0.376 4.847 4.470 0.002 0.000 0.285 195 S C -1.713 172.603 174.600 -0.473 0.000 1.163 195 S CA -0.828 57.176 58.200 -0.326 0.000 1.025 195 S CB 0.507 63.488 63.200 -0.365 0.000 1.030 195 S HN 0.507 nan 8.310 nan 0.000 0.486 196 D N 3.398 123.538 120.400 -0.433 0.000 2.255 196 D HA 0.407 5.048 4.640 0.002 0.000 0.249 196 D C -0.337 175.648 176.300 -0.526 0.000 1.078 196 D CA 0.167 53.959 54.000 -0.347 0.000 0.896 196 D CB 0.660 41.352 40.800 -0.181 0.000 1.194 196 D HN 0.577 nan 8.370 nan 0.000 0.429 197 H N 1.200 120.231 119.070 -0.066 0.000 2.806 197 H HA 0.385 4.943 4.556 0.002 0.000 0.367 197 H C -0.465 174.840 175.328 -0.037 0.000 1.136 197 H CA -0.562 55.442 56.048 -0.074 0.000 1.178 197 H CB 2.296 31.989 29.762 -0.115 0.000 1.718 197 H HN 0.257 nan 8.280 nan 0.000 0.540 198 R N 3.233 123.797 120.500 0.108 0.000 2.629 198 R HA 0.225 4.566 4.340 0.002 0.000 0.275 198 R C -3.059 173.305 176.300 0.105 0.000 1.719 198 R CA -1.573 54.588 56.100 0.102 0.000 1.472 198 R CB 1.116 31.475 30.300 0.098 0.000 1.237 198 R HN 0.340 nan 8.270 nan 0.000 0.589 199 P HA 0.198 nan 4.420 nan 0.000 0.281 199 P C -1.219 176.196 177.300 0.191 0.000 1.252 199 P CA -0.102 63.060 63.100 0.105 0.000 0.778 199 P CB 1.457 33.180 31.700 0.038 0.000 0.895 200 E N 2.628 122.950 120.200 0.204 0.000 2.292 200 E HA 0.429 4.780 4.350 0.002 0.000 0.272 200 E C -0.523 176.209 176.600 0.221 0.000 0.881 200 E CA -0.789 55.741 56.400 0.217 0.000 0.754 200 E CB 2.141 31.958 29.700 0.195 0.000 1.201 200 E HN 0.416 nan 8.360 nan 0.000 0.425 201 I N 3.536 124.237 120.570 0.218 0.000 2.301 201 I HA 0.036 4.207 4.170 0.002 0.000 0.292 201 I C 1.312 177.524 176.117 0.158 0.000 1.046 201 I CA -0.226 61.206 61.300 0.220 0.000 1.282 201 I CB 0.866 39.028 38.000 0.269 0.000 1.409 201 I HN 0.474 nan 8.210 nan 0.000 0.484 202 V N 2.652 122.645 119.914 0.132 0.000 3.506 202 V HA 0.254 4.375 4.120 0.002 0.000 0.263 202 V C 0.578 176.702 176.094 0.049 0.000 1.203 202 V CA 0.558 62.907 62.300 0.081 0.000 1.133 202 V CB -0.457 31.404 31.823 0.063 0.000 0.802 202 V HN 0.789 nan 8.190 nan 0.000 0.459 203 K N -0.069 120.359 120.400 0.047 0.000 2.569 203 K HA 0.601 4.922 4.320 0.002 0.000 0.259 203 K C -2.185 174.379 176.600 -0.059 0.000 0.932 203 K CA -0.516 55.767 56.287 -0.007 0.000 0.833 203 K CB 2.914 35.399 32.500 -0.025 0.000 1.340 203 K HN -0.004 nan 8.250 nan 0.000 0.429 204 V N 3.051 122.892 119.914 -0.122 0.000 2.487 204 V HA 0.572 4.693 4.120 0.002 0.000 0.298 204 V C -0.394 175.524 176.094 -0.292 0.000 1.028 204 V CA -0.373 61.741 62.300 -0.309 0.000 0.860 204 V CB 1.469 33.149 31.823 -0.239 0.000 0.991 204 V HN 0.982 nan 8.190 nan 0.000 0.427 205 S N 2.078 117.548 115.700 -0.384 0.000 2.819 205 S HA 0.668 5.139 4.470 0.002 0.000 0.299 205 S C -0.339 174.093 174.600 -0.279 0.000 1.192 205 S CA -0.801 57.242 58.200 -0.261 0.000 0.847 205 S CB 1.582 64.674 63.200 -0.180 0.000 1.224 205 S HN 0.726 nan 8.310 nan 0.000 0.537 206 E N 0.930 121.020 120.200 -0.184 0.000 2.252 206 E HA -0.229 4.122 4.350 0.002 0.000 0.218 206 E C -0.419 176.088 176.600 -0.155 0.000 1.253 206 E CA 0.640 56.949 56.400 -0.152 0.000 0.705 206 E CB -1.853 27.757 29.700 -0.149 0.000 1.172 206 E HN 0.843 nan 8.360 nan 0.000 0.369 207 N N -0.695 117.922 118.700 -0.139 0.000 2.725 207 N HA -0.235 4.506 4.740 0.002 0.000 0.251 207 N C 0.464 175.889 175.510 -0.142 0.000 1.031 207 N CA 2.313 55.294 53.050 -0.117 0.000 0.720 207 N CB -1.210 37.230 38.487 -0.079 0.000 0.930 207 N HN 0.944 nan 8.380 nan 0.000 0.543 208 G N -1.238 107.429 108.800 -0.222 0.000 2.221 208 G HA2 -0.293 3.668 3.960 0.002 0.000 0.265 208 G HA3 -0.293 3.668 3.960 0.002 0.000 0.265 208 G C 0.702 175.431 174.900 -0.285 0.000 1.041 208 G CA 1.246 46.191 45.100 -0.259 0.000 0.807 208 G HN 1.454 nan 8.290 nan 0.000 0.502 209 T N -3.651 110.677 114.554 -0.377 0.000 3.004 209 T HA 0.578 4.929 4.350 0.002 0.000 0.266 209 T C 0.307 174.801 174.700 -0.344 0.000 0.986 209 T CA 0.509 62.477 62.100 -0.221 0.000 0.902 209 T CB 0.670 69.482 68.868 -0.095 0.000 1.118 209 T HN 1.007 nan 8.240 nan 0.000 0.522 210 L N 1.660 122.487 121.223 -0.660 0.000 2.349 210 L HA 0.747 5.088 4.340 0.002 0.000 0.278 210 L C -2.033 174.334 176.870 -0.839 0.000 0.996 210 L CA -1.283 53.253 54.840 -0.507 0.000 0.825 210 L CB 1.172 43.060 42.059 -0.284 0.000 1.243 210 L HN 0.124 nan 8.230 nan 0.000 0.412 211 F N 3.158 122.925 119.950 -0.305 0.000 2.449 211 F HA 0.425 4.953 4.527 0.002 0.000 0.342 211 F C 0.310 176.042 175.800 -0.113 0.000 1.127 211 F CA -0.602 57.228 58.000 -0.283 0.000 0.975 211 F CB 1.588 40.224 39.000 -0.606 0.000 1.146 211 F HN 0.456 nan 8.300 nan 0.000 0.444 212 E N 3.796 124.033 120.200 0.063 0.000 2.089 212 E HA 0.159 4.510 4.350 0.002 0.000 0.284 212 E C -0.927 175.764 176.600 0.152 0.000 1.023 212 E CA -0.335 56.115 56.400 0.084 0.000 0.819 212 E CB 0.781 30.506 29.700 0.041 0.000 1.076 212 E HN 0.691 nan 8.360 nan 0.000 0.396 213 Q N 3.633 123.541 119.800 0.181 0.000 2.331 213 Q HA 0.224 4.565 4.340 0.002 0.000 0.267 213 Q C -1.525 174.598 176.000 0.206 0.000 1.006 213 Q CA -0.809 55.123 55.803 0.214 0.000 0.818 213 Q CB 1.294 30.182 28.738 0.249 0.000 1.276 213 Q HN 0.624 nan 8.270 nan 0.000 0.450 214 H N 1.972 121.110 119.070 0.114 0.000 2.616 214 H HA 0.590 5.147 4.556 0.002 0.000 0.353 214 H C -1.515 173.870 175.328 0.094 0.000 1.170 214 H CA -0.359 55.745 56.048 0.093 0.000 1.212 214 H CB 1.749 31.558 29.762 0.077 0.000 1.653 214 H HN 0.701 nan 8.280 nan 0.000 0.537 215 E N 1.793 121.595 120.200 -0.662 0.000 2.375 215 E HA 0.418 4.769 4.350 0.002 0.000 0.280 215 E C -1.640 174.736 176.600 -0.373 0.000 0.972 215 E CA -0.733 55.480 56.400 -0.312 0.000 0.782 215 E CB 1.618 31.244 29.700 -0.123 0.000 1.229 215 E HN 0.598 nan 8.360 nan 0.000 0.439 216 S N 1.208 116.849 115.700 -0.097 0.000 2.538 216 S HA 0.665 5.136 4.470 0.002 0.000 0.288 216 S C -1.366 173.240 174.600 0.011 0.000 1.108 216 S CA -0.703 57.485 58.200 -0.021 0.000 0.971 216 S CB 1.910 65.150 63.200 0.066 0.000 1.041 216 S HN 0.399 nan 8.310 nan 0.000 0.483 217 S N 1.506 117.204 115.700 -0.004 0.000 2.547 217 S HA 0.718 5.189 4.470 0.002 0.000 0.281 217 S C -1.232 173.298 174.600 -0.118 0.000 1.118 217 S CA -0.652 57.517 58.200 -0.052 0.000 0.947 217 S CB 1.714 64.961 63.200 0.078 0.000 1.053 217 S HN 0.479 nan 8.310 nan 0.000 0.482 218 V N 1.959 121.743 119.914 -0.217 0.000 2.569 218 V HA 0.739 4.860 4.120 0.002 0.000 0.301 218 V C -0.207 175.702 176.094 -0.308 0.000 1.044 218 V CA -0.742 61.434 62.300 -0.207 0.000 0.874 218 V CB 1.612 33.356 31.823 -0.132 0.000 1.002 218 V HN 1.024 nan 8.190 nan 0.000 0.424 219 A N 6.056 128.609 122.820 -0.446 0.000 2.309 219 A HA 0.990 5.311 4.320 0.002 0.000 0.298 219 A C 0.062 177.416 177.584 -0.383 0.000 1.165 219 A CA -0.406 51.290 52.037 -0.568 0.000 0.821 219 A CB 0.708 18.818 19.000 -1.484 0.000 1.102 219 A HN 1.056 nan 8.150 nan 0.000 0.500 220 R N 0.599 120.973 120.500 -0.210 0.000 2.756 220 R HA 0.587 4.928 4.340 0.002 0.000 0.273 220 R C -1.690 174.604 176.300 -0.009 0.000 1.030 220 R CA -0.857 55.150 56.100 -0.155 0.000 0.887 220 R CB 0.479 30.750 30.300 -0.048 0.000 1.274 220 R HN 0.449 nan 8.270 nan 0.000 0.461 221 Y N -0.341 120.079 120.300 0.200 0.000 2.565 221 Y HA 0.483 5.034 4.550 0.001 0.000 0.325 221 Y C 0.378 176.443 175.900 0.274 0.000 1.221 221 Y CA -1.387 56.903 58.100 0.318 0.000 1.316 221 Y CB 0.980 39.565 38.460 0.208 0.000 1.404 221 Y HN 0.641 nan 8.280 nan 0.000 0.527 222 C N 2.628 122.218 119.300 0.484 0.000 2.555 222 C HA 0.169 4.630 4.460 0.002 0.000 0.385 222 C C 0.979 176.048 174.990 0.132 0.000 1.296 222 C CA -0.253 58.859 59.018 0.157 0.000 1.757 222 C CB -1.570 26.252 27.740 0.137 0.000 2.445 222 C HN 0.929 nan 8.230 nan 0.000 0.571 223 Q N 3.043 122.881 119.800 0.063 0.000 2.281 223 Q HA 0.048 4.389 4.340 0.002 0.000 0.215 223 Q C 1.249 177.263 176.000 0.023 0.000 0.867 223 Q CA 0.893 56.730 55.803 0.058 0.000 0.940 223 Q CB -0.173 28.598 28.738 0.054 0.000 1.111 223 Q HN 0.825 nan 8.270 nan 0.000 0.513 224 T N -2.284 112.269 114.554 -0.002 0.000 3.044 224 T HA 0.166 4.517 4.350 0.002 0.000 0.255 224 T C 0.803 175.501 174.700 -0.004 0.000 1.073 224 T CA -0.040 62.054 62.100 -0.011 0.000 1.125 224 T CB -0.080 68.770 68.868 -0.031 0.000 0.908 224 T HN 0.257 nan 8.240 nan 0.000 0.480 225 C N 3.672 122.973 119.300 0.002 0.000 2.258 225 C HA 0.580 5.041 4.460 0.002 0.000 0.321 225 C C -2.280 172.722 174.990 0.020 0.000 1.168 225 C CA -1.859 57.163 59.018 0.007 0.000 1.531 225 C CB 0.034 27.777 27.740 0.004 0.000 2.095 225 C HN 0.436 nan 8.230 nan 0.000 0.449 226 P HA 0.139 nan 4.420 nan 0.000 0.266 226 P C -0.033 177.270 177.300 0.006 0.000 1.195 226 P CA 0.382 63.488 63.100 0.010 0.000 0.768 226 P CB 0.592 32.293 31.700 0.001 0.000 0.838 227 S N 1.542 117.242 115.700 0.001 0.000 2.562 227 S HA 0.192 4.663 4.470 0.002 0.000 0.275 227 S C 0.801 175.372 174.600 -0.048 0.000 1.281 227 S CA -0.576 57.617 58.200 -0.012 0.000 1.045 227 S CB 0.408 63.604 63.200 -0.007 0.000 0.962 227 S HN 0.447 nan 8.310 nan 0.000 0.503 228 K N 3.532 123.898 120.400 -0.057 0.000 2.358 228 K HA 0.356 4.678 4.320 0.002 0.000 0.197 228 K C 0.469 176.998 176.600 -0.118 0.000 1.025 228 K CA 0.219 56.465 56.287 -0.068 0.000 1.104 228 K CB 0.030 32.504 32.500 -0.043 0.000 0.855 228 K HN 0.691 nan 8.250 nan 0.000 0.531 229 L N -0.677 120.420 121.223 -0.209 0.000 2.906 229 L HA 0.296 4.637 4.340 0.002 0.000 0.255 229 L C 0.781 177.324 176.870 -0.545 0.000 1.166 229 L CA 0.188 54.795 54.840 -0.387 0.000 0.977 229 L CB 1.026 42.776 42.059 -0.515 0.000 1.313 229 L HN 0.350 nan 8.230 nan 0.000 0.549 230 G N -0.173 108.437 108.800 -0.316 0.000 2.155 230 G HA2 -0.247 3.714 3.960 0.002 0.000 0.257 230 G HA3 -0.247 3.714 3.960 0.002 0.000 0.257 230 G C 0.219 175.021 174.900 -0.164 0.000 0.983 230 G CA 0.041 45.014 45.100 -0.211 0.000 0.676 230 G HN 0.391 nan 8.290 nan 0.000 0.528 231 H N 0.178 119.217 119.070 -0.052 0.000 2.546 231 H HA 0.369 4.926 4.556 0.002 0.000 0.365 231 H C 1.084 176.345 175.328 -0.112 0.000 1.220 231 H CA -0.128 55.874 56.048 -0.077 0.000 1.386 231 H CB 0.370 30.095 29.762 -0.062 0.000 1.510 231 H HN 0.455 nan 8.280 nan 0.000 0.591 232 N N 0.000 118.663 118.700 -0.062 0.000 1.763 232 N HA 0.000 4.741 4.740 0.002 0.000 0.220 232 N CA 0.000 52.877 53.050 -0.288 0.000 0.885 232 N CB 0.000 37.906 38.487 -0.968 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667