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 2ohd_1_F DATA FIRST_RESID 4 DATA SEQUENCE AKIVDISSKD IVLREAVVEG YIKLRKETIE KIKNKEVEKG DVITVAKTAG DATA SEQUENCE ILAAKKTPEL IPMCHPIPLE FVDVEIKIEE EGLRVISTVK AHYKTGVEME DATA SEQUENCE ALTATSVALL TIWDMVKKYE KDENGQYPYT EIKSIRVINK IKTY 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.574 177.584 -0.016 0.000 1.274 4 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 4 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 5 K N 0.320 120.709 120.400 -0.018 0.000 2.522 5 K HA 0.644 4.961 4.320 -0.006 0.000 0.275 5 K C -1.739 174.833 176.600 -0.046 0.000 1.006 5 K CA -0.648 55.622 56.287 -0.028 0.000 0.890 5 K CB 0.869 33.359 32.500 -0.016 0.000 1.475 5 K HN 0.273 nan 8.250 nan 0.000 0.441 6 I N 2.582 123.105 120.570 -0.078 0.000 2.269 6 I HA 0.067 4.233 4.170 -0.006 0.000 0.293 6 I C 0.708 176.794 176.117 -0.050 0.000 1.106 6 I CA -0.994 60.208 61.300 -0.164 0.000 1.248 6 I CB 1.330 39.147 38.000 -0.305 0.000 1.444 6 I HN 0.356 nan 8.210 nan 0.000 0.497 7 V N 6.537 126.472 119.914 0.035 0.000 2.953 7 V HA -0.125 3.991 4.120 -0.006 0.000 0.304 7 V C 0.476 176.685 176.094 0.193 0.000 1.138 7 V CA 0.375 62.736 62.300 0.102 0.000 1.266 7 V CB 0.999 32.880 31.823 0.097 0.000 0.923 7 V HN 0.678 nan 8.190 nan 0.000 0.505 8 D N 4.544 125.010 120.400 0.111 0.000 2.383 8 D HA 0.118 4.754 4.640 -0.006 0.000 0.252 8 D C 0.819 177.142 176.300 0.038 0.000 1.166 8 D CA 0.181 54.236 54.000 0.091 0.000 0.879 8 D CB 0.664 41.491 40.800 0.045 0.000 1.164 8 D HN 0.563 nan 8.370 nan 0.000 0.462 9 I N 0.760 121.317 120.570 -0.021 0.000 3.976 9 I HA 0.138 4.304 4.170 -0.006 0.000 0.337 9 I C 1.658 177.693 176.117 -0.138 0.000 1.359 9 I CA -0.533 60.682 61.300 -0.142 0.000 1.098 9 I CB 0.323 38.111 38.000 -0.354 0.000 1.027 9 I HN 0.151 nan 8.210 nan 0.000 0.394 10 S N 2.603 118.257 115.700 -0.075 0.000 2.359 10 S HA -0.256 4.210 4.470 -0.006 0.000 0.223 10 S C 2.277 176.838 174.600 -0.065 0.000 1.039 10 S CA 2.707 60.869 58.200 -0.064 0.000 1.042 10 S CB -0.431 62.754 63.200 -0.024 0.000 0.915 10 S HN 0.797 nan 8.310 nan 0.000 0.439 11 S N 0.056 115.728 115.700 -0.048 0.000 2.474 11 S HA 0.113 4.579 4.470 -0.006 0.000 0.235 11 S C 0.774 175.344 174.600 -0.050 0.000 0.997 11 S CA 0.223 58.400 58.200 -0.039 0.000 0.949 11 S CB -0.290 62.896 63.200 -0.023 0.000 0.766 11 S HN 0.311 nan 8.310 nan 0.000 0.517 12 K N 2.377 122.730 120.400 -0.079 0.000 2.286 12 K HA 0.253 4.569 4.320 -0.006 0.000 0.256 12 K C -0.242 176.303 176.600 -0.091 0.000 0.999 12 K CA 0.093 56.326 56.287 -0.090 0.000 0.908 12 K CB 0.109 32.525 32.500 -0.140 0.000 0.981 12 K HN 0.227 nan 8.250 nan 0.000 0.500 13 D N 1.022 121.380 120.400 -0.069 0.000 2.229 13 D HA 0.214 4.850 4.640 -0.006 0.000 0.249 13 D C -0.021 176.238 176.300 -0.068 0.000 1.027 13 D CA -0.293 53.678 54.000 -0.049 0.000 0.923 13 D CB 0.930 41.725 40.800 -0.008 0.000 1.174 13 D HN 0.298 nan 8.370 nan 0.000 0.443 14 I N 2.355 122.901 120.570 -0.041 0.000 2.308 14 I HA 0.102 4.268 4.170 -0.006 0.000 0.293 14 I C 0.391 176.534 176.117 0.043 0.000 1.078 14 I CA -0.267 61.025 61.300 -0.012 0.000 1.292 14 I CB 0.232 38.247 38.000 0.025 0.000 1.423 14 I HN 0.050 nan 8.210 nan 0.000 0.493 15 V N 4.858 124.789 119.914 0.028 0.000 3.156 15 V HA 0.483 4.599 4.120 -0.006 0.000 0.310 15 V C -0.447 175.595 176.094 -0.086 0.000 1.234 15 V CA -1.204 61.112 62.300 0.028 0.000 1.065 15 V CB 2.142 33.959 31.823 -0.010 0.000 1.088 15 V HN 0.452 nan 8.190 nan 0.000 0.451 16 L N 2.867 123.968 121.223 -0.205 0.000 2.418 16 L HA 0.460 4.797 4.340 -0.006 0.000 0.274 16 L C -0.409 176.298 176.870 -0.272 0.000 1.135 16 L CA 0.463 54.990 54.840 -0.522 0.000 0.870 16 L CB 0.172 42.014 42.059 -0.363 0.000 1.154 16 L HN 0.806 nan 8.230 nan 0.000 0.462 17 R N 5.188 125.543 120.500 -0.243 0.000 2.494 17 R HA 0.525 4.861 4.340 -0.006 0.000 0.305 17 R C -0.944 175.307 176.300 -0.081 0.000 0.959 17 R CA -0.590 55.440 56.100 -0.117 0.000 0.864 17 R CB 2.244 32.512 30.300 -0.053 0.000 1.159 17 R HN 0.687 nan 8.270 nan 0.000 0.446 18 E N 1.233 121.402 120.200 -0.051 0.000 2.335 18 E HA 0.600 4.946 4.350 -0.006 0.000 0.280 18 E C -1.924 174.677 176.600 0.001 0.000 0.918 18 E CA -0.563 55.832 56.400 -0.009 0.000 0.765 18 E CB 2.161 31.854 29.700 -0.013 0.000 1.218 18 E HN 0.715 nan 8.360 nan 0.000 0.425 19 A N 2.609 125.444 122.820 0.024 0.000 2.515 19 A HA 0.711 5.027 4.320 -0.006 0.000 0.298 19 A C -1.532 176.073 177.584 0.034 0.000 1.059 19 A CA -0.595 51.454 52.037 0.020 0.000 0.698 19 A CB 1.950 20.958 19.000 0.014 0.000 1.289 19 A HN 0.295 nan 8.150 nan 0.000 0.404 20 V N 1.870 121.801 119.914 0.029 0.000 2.483 20 V HA 0.526 4.642 4.120 -0.006 0.000 0.297 20 V C -0.539 175.571 176.094 0.027 0.000 1.027 20 V CA -0.505 61.816 62.300 0.035 0.000 0.855 20 V CB 1.376 33.221 31.823 0.037 0.000 0.995 20 V HN 0.708 nan 8.190 nan 0.000 0.424 21 V N 3.999 123.930 119.914 0.027 0.000 2.581 21 V HA 0.548 4.664 4.120 -0.006 0.000 0.303 21 V C -0.205 175.909 176.094 0.033 0.000 1.041 21 V CA -0.593 61.723 62.300 0.027 0.000 0.907 21 V CB 2.063 33.900 31.823 0.023 0.000 0.994 21 V HN 0.948 nan 8.190 nan 0.000 0.442 22 E N 1.841 122.064 120.200 0.038 0.000 2.199 22 E HA 0.718 5.064 4.350 -0.006 0.000 0.269 22 E C -0.443 176.196 176.600 0.065 0.000 0.899 22 E CA -0.457 55.973 56.400 0.050 0.000 0.772 22 E CB 2.097 31.826 29.700 0.047 0.000 1.155 22 E HN 0.880 nan 8.360 nan 0.000 0.408 23 G N 2.384 111.234 108.800 0.084 0.000 2.619 23 G HA2 0.493 4.449 3.960 -0.006 0.000 0.296 23 G HA3 0.493 4.449 3.960 -0.006 0.000 0.296 23 G C -2.176 172.829 174.900 0.175 0.000 1.334 23 G CA -0.500 44.664 45.100 0.108 0.000 0.934 23 G HN 0.459 nan 8.290 nan 0.000 0.476 24 Y N 0.285 120.601 120.300 0.026 0.000 2.513 24 Y HA 0.707 5.254 4.550 -0.005 0.000 0.340 24 Y C -1.313 174.602 175.900 0.024 0.000 1.055 24 Y CA -1.117 56.995 58.100 0.020 0.000 1.020 24 Y CB 2.115 40.584 38.460 0.013 0.000 1.301 24 Y HN 0.606 nan 8.280 nan 0.000 0.453 25 I N 6.022 126.282 120.570 -0.515 0.000 2.466 25 I HA 0.418 4.585 4.170 -0.006 0.000 0.289 25 I C -1.488 174.287 176.117 -0.570 0.000 1.026 25 I CA -0.955 60.143 61.300 -0.336 0.000 1.078 25 I CB 1.240 39.119 38.000 -0.202 0.000 1.249 25 I HN 0.660 nan 8.210 nan 0.000 0.429 26 K N 7.730 128.005 120.400 -0.209 0.000 2.297 26 K HA 0.584 4.900 4.320 -0.006 0.000 0.286 26 K C -1.711 174.788 176.600 -0.168 0.000 1.053 26 K CA 0.045 56.285 56.287 -0.078 0.000 0.940 26 K CB 0.588 33.152 32.500 0.106 0.000 1.019 26 K HN 0.600 nan 8.250 nan 0.000 0.475 27 L N 4.543 125.679 121.223 -0.146 0.000 2.371 27 L HA 0.581 4.917 4.340 -0.006 0.000 0.262 27 L C 0.067 176.885 176.870 -0.086 0.000 1.006 27 L CA -1.416 53.343 54.840 -0.136 0.000 0.818 27 L CB 1.968 43.935 42.059 -0.152 0.000 1.354 27 L HN 0.673 nan 8.230 nan 0.000 0.415 28 R N 0.974 121.428 120.500 -0.076 0.000 2.594 28 R HA 0.195 4.531 4.340 -0.006 0.000 0.272 28 R C 0.471 176.718 176.300 -0.089 0.000 1.074 28 R CA -0.648 55.387 56.100 -0.108 0.000 1.105 28 R CB 0.668 30.895 30.300 -0.120 0.000 1.008 28 R HN 0.644 nan 8.270 nan 0.000 0.472 29 K N 1.824 122.166 120.400 -0.097 0.000 2.089 29 K HA -0.241 4.075 4.320 -0.006 0.000 0.210 29 K C 1.340 177.895 176.600 -0.074 0.000 1.048 29 K CA 1.938 58.179 56.287 -0.076 0.000 0.926 29 K CB -0.199 32.258 32.500 -0.072 0.000 0.714 29 K HN 0.708 nan 8.250 nan 0.000 0.448 30 E N 1.112 121.269 120.200 -0.072 0.000 2.204 30 E HA -0.115 4.231 4.350 -0.006 0.000 0.194 30 E C 1.717 178.254 176.600 -0.104 0.000 0.989 30 E CA 1.320 57.676 56.400 -0.072 0.000 0.824 30 E CB -0.683 28.989 29.700 -0.046 0.000 0.756 30 E HN 0.329 nan 8.360 nan 0.000 0.477 31 T N 1.920 116.424 114.554 -0.083 0.000 2.812 31 T HA 0.057 4.403 4.350 -0.006 0.000 0.264 31 T C 2.107 176.732 174.700 -0.125 0.000 1.042 31 T CA 0.743 62.781 62.100 -0.103 0.000 1.140 31 T CB -0.158 68.697 68.868 -0.023 0.000 0.870 31 T HN 0.113 nan 8.240 nan 0.000 0.445 32 I N 1.104 121.617 120.570 -0.096 0.000 2.286 32 I HA -0.161 4.006 4.170 -0.006 0.000 0.248 32 I C 2.712 178.775 176.117 -0.089 0.000 1.115 32 I CA 1.320 62.568 61.300 -0.086 0.000 1.392 32 I CB -0.332 37.627 38.000 -0.068 0.000 1.065 32 I HN 0.362 nan 8.210 nan 0.000 0.418 33 E N 1.641 121.784 120.200 -0.095 0.000 2.077 33 E HA -0.241 4.105 4.350 -0.006 0.000 0.193 33 E C 2.110 178.640 176.600 -0.116 0.000 0.989 33 E CA 1.252 57.597 56.400 -0.091 0.000 0.800 33 E CB 0.106 29.756 29.700 -0.084 0.000 0.746 33 E HN 0.395 nan 8.360 nan 0.000 0.452 34 K N 0.169 120.463 120.400 -0.177 0.000 2.148 34 K HA -0.094 4.222 4.320 -0.006 0.000 0.204 34 K C 2.203 178.702 176.600 -0.168 0.000 1.050 34 K CA 1.074 57.224 56.287 -0.229 0.000 0.942 34 K CB -0.055 32.167 32.500 -0.465 0.000 0.724 34 K HN 0.279 nan 8.250 nan 0.000 0.446 35 I N 1.424 121.911 120.570 -0.138 0.000 2.163 35 I HA -0.283 3.883 4.170 -0.006 0.000 0.240 35 I C 2.041 178.120 176.117 -0.063 0.000 1.081 35 I CA 1.394 62.643 61.300 -0.086 0.000 1.353 35 I CB -0.168 37.790 38.000 -0.069 0.000 1.054 35 I HN 0.105 nan 8.210 nan 0.000 0.407 36 K N 0.682 121.045 120.400 -0.062 0.000 2.209 36 K HA -0.119 4.198 4.320 -0.006 0.000 0.204 36 K C 1.237 177.811 176.600 -0.043 0.000 1.048 36 K CA 1.340 57.600 56.287 -0.045 0.000 0.940 36 K CB -0.352 32.123 32.500 -0.042 0.000 0.729 36 K HN 0.485 nan 8.250 nan 0.000 0.451 37 N N 0.609 119.276 118.700 -0.055 0.000 2.336 37 N HA 0.005 4.741 4.740 -0.006 0.000 0.189 37 N C -0.485 174.999 175.510 -0.043 0.000 1.113 37 N CA -0.155 52.867 53.050 -0.048 0.000 0.858 37 N CB 0.343 38.796 38.487 -0.056 0.000 0.970 37 N HN -0.123 nan 8.380 nan 0.000 0.471 38 K N 1.004 121.378 120.400 -0.044 0.000 3.071 38 K HA -0.187 4.129 4.320 -0.006 0.000 0.265 38 K C -0.574 176.007 176.600 -0.032 0.000 1.060 38 K CA 0.564 56.833 56.287 -0.031 0.000 0.767 38 K CB -1.484 31.005 32.500 -0.017 0.000 1.241 38 K HN 0.424 nan 8.250 nan 0.000 0.486 39 E N -0.470 119.692 120.200 -0.062 0.000 2.451 39 E HA 0.073 4.420 4.350 -0.006 0.000 0.194 39 E C -0.474 176.089 176.600 -0.063 0.000 1.027 39 E CA -0.192 56.170 56.400 -0.063 0.000 0.914 39 E CB 0.658 30.300 29.700 -0.096 0.000 1.054 39 E HN 0.027 nan 8.360 nan 0.000 0.461 40 V N 2.048 121.945 119.914 -0.027 0.000 2.432 40 V HA -0.017 4.099 4.120 -0.006 0.000 0.271 40 V C 1.544 177.727 176.094 0.149 0.000 1.046 40 V CA 0.150 62.501 62.300 0.085 0.000 0.945 40 V CB 1.289 33.165 31.823 0.088 0.000 0.992 40 V HN 0.291 nan 8.190 nan 0.000 0.471 41 E N 4.226 124.571 120.200 0.242 0.000 2.130 41 E HA -0.239 4.108 4.350 -0.006 0.000 0.196 41 E C 1.660 178.317 176.600 0.095 0.000 0.998 41 E CA 1.565 58.052 56.400 0.146 0.000 0.806 41 E CB 0.163 29.942 29.700 0.131 0.000 0.738 41 E HN 0.666 nan 8.360 nan 0.000 0.459 42 K N -0.550 119.913 120.400 0.105 0.000 2.432 42 K HA 0.084 4.400 4.320 -0.006 0.000 0.196 42 K C 0.652 177.285 176.600 0.054 0.000 1.038 42 K CA 0.438 56.766 56.287 0.069 0.000 0.986 42 K CB 0.657 33.199 32.500 0.070 0.000 0.782 42 K HN 0.270 nan 8.250 nan 0.000 0.485 43 G N 1.258 110.092 108.800 0.057 0.000 2.316 43 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.349 43 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.349 43 G C -1.828 173.091 174.900 0.031 0.000 1.274 43 G CA -0.850 44.273 45.100 0.037 0.000 1.018 43 G HN 0.100 nan 8.290 nan 0.000 0.486 44 D N 0.720 121.131 120.400 0.020 0.000 2.367 44 D HA 0.314 4.950 4.640 -0.006 0.000 0.255 44 D C 1.996 178.304 176.300 0.014 0.000 1.300 44 D CA 0.413 54.420 54.000 0.012 0.000 0.959 44 D CB 0.843 41.647 40.800 0.007 0.000 1.064 44 D HN 0.354 nan 8.370 nan 0.000 0.509 45 V N 5.216 125.139 119.914 0.015 0.000 2.250 45 V HA -0.302 3.814 4.120 -0.006 0.000 0.250 45 V C 2.406 178.504 176.094 0.007 0.000 1.060 45 V CA 1.130 63.441 62.300 0.017 0.000 1.030 45 V CB -0.405 31.426 31.823 0.014 0.000 0.643 45 V HN 0.622 nan 8.190 nan 0.000 0.445 46 I N 0.340 120.910 120.570 -0.001 0.000 2.127 46 I HA -0.232 3.934 4.170 -0.006 0.000 0.241 46 I C 2.560 178.676 176.117 -0.002 0.000 1.075 46 I CA 2.358 63.655 61.300 -0.004 0.000 1.334 46 I CB -1.901 36.096 38.000 -0.006 0.000 1.040 46 I HN 0.361 nan 8.210 nan 0.000 0.405 47 T N 1.144 115.698 114.554 -0.001 0.000 2.777 47 T HA -0.073 4.273 4.350 -0.006 0.000 0.266 47 T C 2.219 176.919 174.700 -0.001 0.000 1.040 47 T CA 1.110 63.209 62.100 -0.001 0.000 1.141 47 T CB -0.461 68.406 68.868 -0.000 0.000 0.868 47 T HN 0.099 nan 8.240 nan 0.000 0.444 48 V N 1.819 121.736 119.914 0.004 0.000 2.332 48 V HA -0.195 3.921 4.120 -0.006 0.000 0.248 48 V C 2.899 178.995 176.094 0.004 0.000 1.055 48 V CA 1.783 64.087 62.300 0.006 0.000 1.038 48 V CB -1.204 30.627 31.823 0.014 0.000 0.651 48 V HN 0.543 nan 8.190 nan 0.000 0.450 49 A N -0.458 122.365 122.820 0.005 0.000 1.898 49 A HA -0.205 4.111 4.320 -0.006 0.000 0.216 49 A C 2.298 179.879 177.584 -0.005 0.000 1.181 49 A CA 1.795 53.835 52.037 0.004 0.000 0.620 49 A CB -0.397 18.607 19.000 0.007 0.000 0.819 49 A HN 0.538 nan 8.150 nan 0.000 0.442 50 K N -0.757 119.638 120.400 -0.009 0.000 2.026 50 K HA -0.108 4.208 4.320 -0.006 0.000 0.208 50 K C 2.093 178.678 176.600 -0.024 0.000 1.048 50 K CA 1.823 58.100 56.287 -0.018 0.000 0.929 50 K CB -0.472 32.017 32.500 -0.017 0.000 0.713 50 K HN 0.477 nan 8.250 nan 0.000 0.439 51 T N 1.101 115.644 114.554 -0.018 0.000 2.788 51 T HA -0.149 4.197 4.350 -0.006 0.000 0.268 51 T C 1.992 176.680 174.700 -0.021 0.000 1.044 51 T CA 1.382 63.469 62.100 -0.021 0.000 1.139 51 T CB -0.230 68.630 68.868 -0.013 0.000 0.867 51 T HN 0.328 nan 8.240 nan 0.000 0.454 52 A N 1.360 124.171 122.820 -0.015 0.000 1.930 52 A HA 0.181 4.497 4.320 -0.006 0.000 0.217 52 A C 2.635 180.207 177.584 -0.019 0.000 1.175 52 A CA 1.677 53.705 52.037 -0.014 0.000 0.627 52 A CB -1.268 17.727 19.000 -0.007 0.000 0.815 52 A HN 0.507 nan 8.150 nan 0.000 0.443 53 G N -0.071 108.717 108.800 -0.021 0.000 2.408 53 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.217 53 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.217 53 G C 1.507 176.384 174.900 -0.039 0.000 1.150 53 G CA 1.084 46.169 45.100 -0.025 0.000 0.776 53 G HN 0.471 nan 8.290 nan 0.000 0.542 54 I N 0.148 120.690 120.570 -0.048 0.000 2.252 54 I HA -0.066 4.100 4.170 -0.006 0.000 0.245 54 I C 2.669 178.755 176.117 -0.051 0.000 1.102 54 I CA 0.536 61.797 61.300 -0.065 0.000 1.385 54 I CB -0.143 37.813 38.000 -0.074 0.000 1.064 54 I HN 0.111 nan 8.210 nan 0.000 0.414 55 L N 0.464 121.664 121.223 -0.038 0.000 2.046 55 L HA -0.202 4.134 4.340 -0.006 0.000 0.208 55 L C 2.845 179.698 176.870 -0.029 0.000 1.077 55 L CA 1.316 56.138 54.840 -0.031 0.000 0.747 55 L CB -0.668 41.376 42.059 -0.024 0.000 0.896 55 L HN 0.241 nan 8.230 nan 0.000 0.432 56 A N 0.041 122.844 122.820 -0.028 0.000 1.908 56 A HA -0.235 4.081 4.320 -0.006 0.000 0.218 56 A C 2.544 180.114 177.584 -0.025 0.000 1.181 56 A CA 1.808 53.831 52.037 -0.024 0.000 0.627 56 A CB -0.763 18.225 19.000 -0.021 0.000 0.818 56 A HN 0.422 nan 8.150 nan 0.000 0.445 57 A N -0.180 122.621 122.820 -0.031 0.000 1.917 57 A HA -0.232 4.084 4.320 -0.006 0.000 0.219 57 A C 2.111 179.679 177.584 -0.028 0.000 1.182 57 A CA 2.019 54.037 52.037 -0.032 0.000 0.633 57 A CB -0.464 18.507 19.000 -0.049 0.000 0.819 57 A HN 0.573 nan 8.150 nan 0.000 0.448 58 K N -0.569 119.812 120.400 -0.031 0.000 2.217 58 K HA -0.033 4.284 4.320 -0.006 0.000 0.202 58 K C 1.643 178.230 176.600 -0.022 0.000 1.051 58 K CA 1.178 57.448 56.287 -0.028 0.000 0.952 58 K CB -0.060 32.422 32.500 -0.030 0.000 0.736 58 K HN 0.384 nan 8.250 nan 0.000 0.453 59 K N 0.257 120.645 120.400 -0.020 0.000 2.487 59 K HA 0.030 4.346 4.320 -0.006 0.000 0.192 59 K C 1.532 178.124 176.600 -0.014 0.000 1.027 59 K CA 0.448 56.725 56.287 -0.017 0.000 1.054 59 K CB 0.238 32.727 32.500 -0.018 0.000 0.824 59 K HN 0.078 nan 8.250 nan 0.000 0.510 60 T N 2.187 116.735 114.554 -0.011 0.000 2.592 60 T HA -0.163 4.183 4.350 -0.006 0.000 0.267 60 T C -0.982 173.717 174.700 -0.003 0.000 1.060 60 T CA 1.711 63.808 62.100 -0.005 0.000 1.167 60 T CB -1.115 67.754 68.868 0.001 0.000 0.863 60 T HN 0.269 nan 8.240 nan 0.000 0.431 61 P HA -0.107 nan 4.420 nan 0.000 0.219 61 P C 1.288 178.582 177.300 -0.010 0.000 1.146 61 P CA 1.306 64.406 63.100 0.000 0.000 0.808 61 P CB 0.006 31.710 31.700 0.007 0.000 0.779 62 E N -0.347 119.846 120.200 -0.011 0.000 2.230 62 E HA -0.029 4.318 4.350 -0.006 0.000 0.192 62 E C 2.043 178.633 176.600 -0.016 0.000 0.987 62 E CA 0.390 56.782 56.400 -0.014 0.000 0.841 62 E CB -0.222 29.470 29.700 -0.014 0.000 0.783 62 E HN 0.207 nan 8.360 nan 0.000 0.481 63 L N 0.358 121.572 121.223 -0.015 0.000 2.298 63 L HA 0.205 4.542 4.340 -0.006 0.000 0.209 63 L C 0.808 177.669 176.870 -0.015 0.000 1.084 63 L CA 0.189 55.020 54.840 -0.016 0.000 0.816 63 L CB 0.382 42.431 42.059 -0.016 0.000 0.967 63 L HN 0.044 nan 8.230 nan 0.000 0.460 64 I N 0.577 121.140 120.570 -0.012 0.000 2.330 64 I HA 0.163 4.329 4.170 -0.006 0.000 0.286 64 I C -1.508 174.597 176.117 -0.019 0.000 1.025 64 I CA -1.796 59.497 61.300 -0.012 0.000 1.197 64 I CB 1.416 39.414 38.000 -0.004 0.000 1.358 64 I HN -0.187 nan 8.210 nan 0.000 0.467 65 P HA -0.207 nan 4.420 nan 0.000 0.216 65 P C 1.174 178.445 177.300 -0.049 0.000 1.167 65 P CA 1.693 64.774 63.100 -0.031 0.000 0.914 65 P CB 0.099 31.784 31.700 -0.026 0.000 0.793 66 M N -2.120 117.451 119.600 -0.048 0.000 2.608 66 M HA 0.081 4.557 4.480 -0.006 0.000 0.224 66 M C 0.097 176.336 176.300 -0.101 0.000 1.204 66 M CA -0.759 54.494 55.300 -0.079 0.000 0.984 66 M CB -1.702 30.868 32.600 -0.050 0.000 1.691 66 M HN -0.085 nan 8.290 nan 0.000 0.469 67 C N 0.810 120.071 119.300 -0.065 0.000 2.401 67 C HA 0.365 4.822 4.460 -0.006 0.000 0.365 67 C C 0.794 175.759 174.990 -0.042 0.000 1.250 67 C CA -0.415 58.597 59.018 -0.009 0.000 2.131 67 C CB 0.036 27.791 27.740 0.024 0.000 2.445 67 C HN 0.489 nan 8.230 nan 0.000 0.550 68 H N 3.124 122.223 119.070 0.048 0.000 2.505 68 H HA 0.357 4.909 4.556 -0.006 0.000 0.351 68 H C -1.965 173.393 175.328 0.050 0.000 1.151 68 H CA -0.807 55.282 56.048 0.069 0.000 1.339 68 H CB 0.292 30.134 29.762 0.134 0.000 1.483 68 H HN 0.497 nan 8.280 nan 0.000 0.558 69 P HA 0.180 nan 4.420 nan 0.000 0.281 69 P C -0.624 176.663 177.300 -0.021 0.000 1.252 69 P CA 0.160 63.288 63.100 0.047 0.000 0.778 69 P CB 1.030 32.746 31.700 0.026 0.000 0.895 70 I N 5.074 125.586 120.570 -0.097 0.000 2.608 70 I HA 0.286 4.452 4.170 -0.006 0.000 0.295 70 I C -1.975 173.980 176.117 -0.271 0.000 1.049 70 I CA -2.535 58.597 61.300 -0.279 0.000 1.063 70 I CB 2.796 40.727 38.000 -0.116 0.000 1.248 70 I HN 0.172 nan 8.210 nan 0.000 0.424 71 P HA 0.253 nan 4.420 nan 0.000 0.238 71 P C -0.544 176.691 177.300 -0.108 0.000 1.794 71 P CA -0.218 62.752 63.100 -0.217 0.000 1.088 71 P CB -0.072 31.485 31.700 -0.238 0.000 1.923 72 L N 1.943 123.127 121.223 -0.065 0.000 2.525 72 L HA 0.020 4.356 4.340 -0.006 0.000 0.278 72 L C 1.522 178.412 176.870 0.033 0.000 1.218 72 L CA 0.500 55.335 54.840 -0.008 0.000 0.878 72 L CB 0.187 42.237 42.059 -0.016 0.000 1.127 72 L HN 0.299 nan 8.230 nan 0.000 0.492 73 E N 2.150 122.407 120.200 0.094 0.000 2.447 73 E HA 0.148 4.494 4.350 -0.006 0.000 0.204 73 E C -0.770 175.969 176.600 0.231 0.000 0.977 73 E CA 0.087 56.572 56.400 0.140 0.000 0.950 73 E CB 0.836 30.642 29.700 0.176 0.000 0.975 73 E HN 0.415 nan 8.360 nan 0.000 0.496 74 F N 0.575 120.538 119.950 0.021 0.000 2.639 74 F HA 0.316 4.840 4.527 -0.005 0.000 0.326 74 F C -1.959 173.847 175.800 0.009 0.000 1.150 74 F CA -0.899 57.111 58.000 0.017 0.000 1.057 74 F CB 1.335 40.349 39.000 0.024 0.000 1.300 74 F HN -0.382 nan 8.300 nan 0.000 0.486 75 V N 4.743 124.224 119.914 -0.722 0.000 2.569 75 V HA 0.492 4.609 4.120 -0.006 0.000 0.301 75 V C -1.564 174.065 176.094 -0.774 0.000 1.044 75 V CA -0.528 61.421 62.300 -0.586 0.000 0.874 75 V CB 1.893 33.558 31.823 -0.263 0.000 1.002 75 V HN 0.723 nan 8.190 nan 0.000 0.424 76 D N 3.121 123.132 120.400 -0.649 0.000 2.896 76 D HA 0.659 5.296 4.640 -0.006 0.000 0.241 76 D C -1.458 174.744 176.300 -0.164 0.000 1.188 76 D CA -0.236 53.526 54.000 -0.398 0.000 0.879 76 D CB 2.443 43.033 40.800 -0.349 0.000 1.553 76 D HN 0.289 nan 8.370 nan 0.000 0.515 77 V N 3.585 123.439 119.914 -0.099 0.000 2.407 77 V HA 0.397 4.514 4.120 -0.006 0.000 0.291 77 V C -0.178 175.905 176.094 -0.019 0.000 1.018 77 V CA -0.847 61.425 62.300 -0.048 0.000 0.842 77 V CB 1.471 33.267 31.823 -0.045 0.000 0.996 77 V HN 0.582 nan 8.190 nan 0.000 0.426 78 E N 5.192 125.392 120.200 0.001 0.000 2.191 78 E HA 0.687 5.033 4.350 -0.006 0.000 0.278 78 E C -1.391 175.216 176.600 0.011 0.000 0.972 78 E CA -0.611 55.796 56.400 0.012 0.000 0.804 78 E CB 1.550 31.266 29.700 0.027 0.000 1.110 78 E HN 0.664 nan 8.360 nan 0.000 0.394 79 I N 5.168 125.743 120.570 0.009 0.000 2.500 79 I HA 0.240 4.407 4.170 -0.006 0.000 0.286 79 I C -0.669 175.451 176.117 0.005 0.000 1.063 79 I CA -0.879 60.424 61.300 0.004 0.000 1.062 79 I CB 1.560 39.557 38.000 -0.005 0.000 1.223 79 I HN 0.421 nan 8.210 nan 0.000 0.435 80 K N 7.013 127.420 120.400 0.011 0.000 2.221 80 K HA 0.668 4.984 4.320 -0.006 0.000 0.258 80 K C -0.927 175.677 176.600 0.006 0.000 0.944 80 K CA -0.655 55.640 56.287 0.013 0.000 0.823 80 K CB 2.542 35.058 32.500 0.027 0.000 1.113 80 K HN 0.470 nan 8.250 nan 0.000 0.431 81 I N 2.476 123.045 120.570 -0.002 0.000 2.371 81 I HA 0.132 4.298 4.170 -0.006 0.000 0.290 81 I C 0.318 176.439 176.117 0.007 0.000 1.028 81 I CA -0.174 61.119 61.300 -0.013 0.000 1.345 81 I CB 0.805 38.792 38.000 -0.022 0.000 1.407 81 I HN 0.576 nan 8.210 nan 0.000 0.501 82 E N 4.461 124.672 120.200 0.018 0.000 2.316 82 E HA 0.236 4.582 4.350 -0.006 0.000 0.258 82 E C 0.248 176.869 176.600 0.034 0.000 0.952 82 E CA -0.833 55.598 56.400 0.052 0.000 0.818 82 E CB 1.428 31.209 29.700 0.134 0.000 1.260 82 E HN 0.426 nan 8.360 nan 0.000 0.416 83 E N 0.996 121.219 120.200 0.039 0.000 2.097 83 E HA -0.209 4.137 4.350 -0.006 0.000 0.196 83 E C 0.481 177.092 176.600 0.019 0.000 1.000 83 E CA 1.601 58.012 56.400 0.019 0.000 0.804 83 E CB 0.088 29.798 29.700 0.016 0.000 0.740 83 E HN 0.466 nan 8.360 nan 0.000 0.454 84 E N -0.623 119.615 120.200 0.063 0.000 2.624 84 E HA 0.391 4.737 4.350 -0.006 0.000 0.210 84 E C 0.411 177.045 176.600 0.057 0.000 0.997 84 E CA 0.033 56.469 56.400 0.061 0.000 0.999 84 E CB 1.226 30.978 29.700 0.086 0.000 1.040 84 E HN 0.127 nan 8.360 nan 0.000 0.469 85 G N 0.542 109.331 108.800 -0.018 0.000 2.320 85 G HA2 0.265 4.221 3.960 -0.006 0.000 0.297 85 G HA3 0.265 4.221 3.960 -0.006 0.000 0.297 85 G C -2.055 172.656 174.900 -0.315 0.000 1.344 85 G CA -1.049 43.888 45.100 -0.271 0.000 0.851 85 G HN -0.041 nan 8.290 nan 0.000 0.567 86 L N 0.131 121.085 121.223 -0.448 0.000 2.322 86 L HA 0.827 5.163 4.340 -0.006 0.000 0.279 86 L C 0.487 177.192 176.870 -0.275 0.000 1.036 86 L CA -0.734 53.948 54.840 -0.263 0.000 0.807 86 L CB 1.681 43.641 42.059 -0.166 0.000 1.226 86 L HN 0.691 nan 8.230 nan 0.000 0.433 87 R N 1.698 122.176 120.500 -0.036 0.000 2.338 87 R HA 0.727 5.063 4.340 -0.006 0.000 0.317 87 R C -1.632 174.694 176.300 0.044 0.000 0.968 87 R CA -0.371 55.785 56.100 0.093 0.000 0.849 87 R CB 1.179 31.576 30.300 0.163 0.000 1.128 87 R HN 0.409 nan 8.270 nan 0.000 0.448 88 V N 6.641 126.585 119.914 0.050 0.000 2.459 88 V HA 0.518 4.634 4.120 -0.006 0.000 0.295 88 V C -0.149 175.970 176.094 0.043 0.000 1.029 88 V CA -0.652 61.668 62.300 0.032 0.000 0.874 88 V CB 1.708 33.543 31.823 0.021 0.000 0.985 88 V HN 0.718 nan 8.190 nan 0.000 0.438 89 I N 3.392 123.982 120.570 0.032 0.000 2.497 89 I HA 0.387 4.553 4.170 -0.006 0.000 0.284 89 I C -0.305 175.825 176.117 0.023 0.000 1.060 89 I CA -0.058 61.263 61.300 0.034 0.000 1.071 89 I CB 2.066 40.090 38.000 0.040 0.000 1.216 89 I HN 0.514 nan 8.210 nan 0.000 0.442 90 S N 3.525 119.235 115.700 0.018 0.000 2.475 90 S HA 0.608 5.074 4.470 -0.006 0.000 0.298 90 S C -0.233 174.377 174.600 0.016 0.000 1.119 90 S CA -0.516 57.685 58.200 0.001 0.000 1.085 90 S CB 1.890 65.084 63.200 -0.010 0.000 1.028 90 S HN 0.516 nan 8.310 nan 0.000 0.489 91 T N 2.634 117.195 114.554 0.012 0.000 2.812 91 T HA 0.586 4.932 4.350 -0.006 0.000 0.282 91 T C -0.687 174.037 174.700 0.041 0.000 0.990 91 T CA -0.458 61.687 62.100 0.076 0.000 0.960 91 T CB 1.113 70.101 68.868 0.199 0.000 0.948 91 T HN 0.343 nan 8.240 nan 0.000 0.438 92 V N 3.276 123.236 119.914 0.077 0.000 2.823 92 V HA 0.740 4.856 4.120 -0.006 0.000 0.312 92 V C -0.280 175.898 176.094 0.141 0.000 1.072 92 V CA -0.934 61.406 62.300 0.066 0.000 0.937 92 V CB 2.253 34.086 31.823 0.017 0.000 1.013 92 V HN 0.799 nan 8.190 nan 0.000 0.430 93 K N 2.053 122.559 120.400 0.178 0.000 2.527 93 K HA 0.890 5.207 4.320 -0.006 0.000 0.260 93 K C -1.290 175.377 176.600 0.112 0.000 0.937 93 K CA -0.257 56.117 56.287 0.145 0.000 0.826 93 K CB 2.494 35.121 32.500 0.212 0.000 1.359 93 K HN 1.053 nan 8.250 nan 0.000 0.434 94 A N 2.042 124.885 122.820 0.039 0.000 2.564 94 A HA 0.547 4.863 4.320 -0.006 0.000 0.291 94 A C -2.027 175.534 177.584 -0.039 0.000 1.102 94 A CA -0.715 51.365 52.037 0.073 0.000 0.660 94 A CB 1.256 20.297 19.000 0.068 0.000 1.283 94 A HN 0.815 nan 8.150 nan 0.000 0.430 95 H N -0.544 118.583 119.070 0.096 0.000 2.854 95 H HA 0.645 5.197 4.556 -0.006 0.000 0.275 95 H C -1.377 174.069 175.328 0.196 0.000 1.198 95 H CA 0.197 56.306 56.048 0.101 0.000 1.489 95 H CB 0.939 30.743 29.762 0.070 0.000 1.519 95 H HN 0.637 nan 8.280 nan 0.000 0.503 96 Y N 0.332 120.651 120.300 0.031 0.000 2.853 96 Y HA 0.248 4.794 4.550 -0.006 0.000 0.326 96 Y C -0.103 175.780 175.900 -0.027 0.000 1.384 96 Y CA -1.278 56.828 58.100 0.010 0.000 1.077 96 Y CB 1.309 39.769 38.460 0.001 0.000 1.395 96 Y HN 0.247 nan 8.280 nan 0.000 0.451 97 K N 0.678 120.631 120.400 -0.746 0.000 2.458 97 K HA 0.233 4.549 4.320 -0.006 0.000 0.194 97 K C -0.831 175.571 176.600 -0.330 0.000 1.024 97 K CA 0.648 56.622 56.287 -0.522 0.000 1.108 97 K CB 0.045 32.159 32.500 -0.642 0.000 0.846 97 K HN 0.559 nan 8.250 nan 0.000 0.518 98 T N -0.633 113.830 114.554 -0.152 0.000 3.071 98 T HA 0.329 4.675 4.350 -0.006 0.000 0.311 98 T C 0.379 175.103 174.700 0.040 0.000 1.042 98 T CA -1.028 61.041 62.100 -0.052 0.000 1.028 98 T CB 1.895 70.733 68.868 -0.050 0.000 1.068 98 T HN 0.161 nan 8.240 nan 0.000 0.451 99 G N 0.729 109.531 108.800 0.003 0.000 2.714 99 G HA2 0.341 4.297 3.960 -0.006 0.000 0.278 99 G HA3 0.341 4.297 3.960 -0.006 0.000 0.278 99 G C 0.755 175.674 174.900 0.032 0.000 1.288 99 G CA 0.173 45.276 45.100 0.005 0.000 1.027 99 G HN 1.519 nan 8.290 nan 0.000 0.607 100 V N -3.396 116.529 119.914 0.020 0.000 3.017 100 V HA 0.351 4.467 4.120 -0.006 0.000 0.354 100 V C 1.096 177.202 176.094 0.020 0.000 1.389 100 V CA 0.184 62.501 62.300 0.027 0.000 1.163 100 V CB 0.191 32.030 31.823 0.027 0.000 1.178 100 V HN 0.530 nan 8.190 nan 0.000 0.547 101 E N 0.773 120.983 120.200 0.016 0.000 2.077 101 E HA -0.106 4.241 4.350 -0.006 0.000 0.193 101 E C 1.961 178.571 176.600 0.016 0.000 0.989 101 E CA 1.869 58.278 56.400 0.014 0.000 0.800 101 E CB -0.317 29.390 29.700 0.011 0.000 0.746 101 E HN 0.437 nan 8.360 nan 0.000 0.452 102 M N 0.525 120.138 119.600 0.021 0.000 2.159 102 M HA -0.121 4.356 4.480 -0.006 0.000 0.263 102 M C 1.823 178.131 176.300 0.013 0.000 1.063 102 M CA 1.467 56.779 55.300 0.019 0.000 1.110 102 M CB -0.812 31.804 32.600 0.026 0.000 1.374 102 M HN 0.009 nan 8.290 nan 0.000 0.411 103 E N 0.542 120.750 120.200 0.014 0.000 2.077 103 E HA -0.046 4.300 4.350 -0.006 0.000 0.193 103 E C 2.159 178.758 176.600 -0.002 0.000 0.989 103 E CA 1.630 58.033 56.400 0.004 0.000 0.800 103 E CB -0.504 29.198 29.700 0.002 0.000 0.746 103 E HN 0.506 nan 8.360 nan 0.000 0.452 104 A N 0.318 123.140 122.820 0.004 0.000 1.930 104 A HA -0.115 4.202 4.320 -0.006 0.000 0.217 104 A C 2.168 179.755 177.584 0.005 0.000 1.175 104 A CA 1.045 53.083 52.037 0.003 0.000 0.627 104 A CB -0.581 18.426 19.000 0.012 0.000 0.815 104 A HN 0.202 nan 8.150 nan 0.000 0.443 105 L N -0.947 120.281 121.223 0.009 0.000 2.109 105 L HA -0.120 4.217 4.340 -0.006 0.000 0.207 105 L C 2.749 179.624 176.870 0.007 0.000 1.086 105 L CA 1.636 56.483 54.840 0.011 0.000 0.760 105 L CB -0.704 41.363 42.059 0.013 0.000 0.910 105 L HN 0.314 nan 8.230 nan 0.000 0.437 106 T N -0.187 114.368 114.554 0.002 0.000 2.777 106 T HA -0.127 4.219 4.350 -0.006 0.000 0.266 106 T C 2.046 176.742 174.700 -0.007 0.000 1.040 106 T CA 1.224 63.323 62.100 -0.003 0.000 1.141 106 T CB -0.221 68.644 68.868 -0.006 0.000 0.868 106 T HN 0.417 nan 8.240 nan 0.000 0.444 107 A N 1.439 124.253 122.820 -0.011 0.000 1.883 107 A HA -0.165 4.151 4.320 -0.006 0.000 0.217 107 A C 2.564 180.143 177.584 -0.008 0.000 1.186 107 A CA 2.268 54.295 52.037 -0.017 0.000 0.624 107 A CB -1.375 17.608 19.000 -0.029 0.000 0.822 107 A HN 0.465 nan 8.150 nan 0.000 0.444 108 T N -0.013 114.541 114.554 0.000 0.000 2.746 108 T HA -0.109 4.237 4.350 -0.006 0.000 0.267 108 T C 2.283 176.993 174.700 0.017 0.000 1.039 108 T CA 1.697 63.804 62.100 0.011 0.000 1.142 108 T CB -0.325 68.555 68.868 0.020 0.000 0.866 108 T HN 0.492 nan 8.240 nan 0.000 0.444 109 S N 0.806 116.515 115.700 0.014 0.000 2.356 109 S HA -0.077 4.389 4.470 -0.006 0.000 0.223 109 S C 2.296 176.902 174.600 0.010 0.000 1.032 109 S CA 0.866 59.075 58.200 0.016 0.000 1.005 109 S CB -0.469 62.735 63.200 0.007 0.000 0.867 109 S HN 0.269 nan 8.310 nan 0.000 0.449 110 V N 1.839 121.753 119.914 -0.000 0.000 2.515 110 V HA -0.129 3.987 4.120 -0.006 0.000 0.250 110 V C 2.547 178.643 176.094 0.003 0.000 1.058 110 V CA 1.473 63.769 62.300 -0.006 0.000 1.064 110 V CB -1.114 30.701 31.823 -0.013 0.000 0.675 110 V HN 0.524 nan 8.190 nan 0.000 0.461 111 A N -0.117 122.707 122.820 0.006 0.000 1.898 111 A HA -0.125 4.191 4.320 -0.006 0.000 0.216 111 A C 2.189 179.787 177.584 0.024 0.000 1.181 111 A CA 1.620 53.663 52.037 0.009 0.000 0.620 111 A CB -0.446 18.556 19.000 0.002 0.000 0.819 111 A HN 0.498 nan 8.150 nan 0.000 0.442 112 L N -0.675 120.568 121.223 0.034 0.000 2.056 112 L HA -0.138 4.198 4.340 -0.006 0.000 0.207 112 L C 2.516 179.450 176.870 0.107 0.000 1.078 112 L CA 0.878 55.753 54.840 0.059 0.000 0.749 112 L CB -0.524 41.576 42.059 0.068 0.000 0.901 112 L HN 0.351 nan 8.230 nan 0.000 0.433 113 L N -0.800 120.466 121.223 0.072 0.000 2.083 113 L HA -0.209 4.127 4.340 -0.006 0.000 0.209 113 L C 2.593 179.504 176.870 0.069 0.000 1.083 113 L CA 1.474 56.343 54.840 0.048 0.000 0.752 113 L CB -0.881 41.160 42.059 -0.031 0.000 0.899 113 L HN 0.261 nan 8.230 nan 0.000 0.433 114 T N 0.009 114.592 114.554 0.049 0.000 2.821 114 T HA -0.108 4.238 4.350 -0.006 0.000 0.267 114 T C 1.909 176.655 174.700 0.078 0.000 1.046 114 T CA 1.166 63.294 62.100 0.047 0.000 1.139 114 T CB -0.155 68.727 68.868 0.024 0.000 0.871 114 T HN 0.195 nan 8.240 nan 0.000 0.454 115 I N -0.191 120.429 120.570 0.084 0.000 2.179 115 I HA -0.167 4.000 4.170 -0.006 0.000 0.242 115 I C 2.471 178.672 176.117 0.139 0.000 1.088 115 I CA 1.127 62.473 61.300 0.076 0.000 1.357 115 I CB -0.276 37.741 38.000 0.028 0.000 1.051 115 I HN 0.379 nan 8.210 nan 0.000 0.409 116 W N 2.347 123.626 121.300 -0.035 0.000 2.335 116 W HA -0.279 4.374 4.660 -0.013 0.000 0.311 116 W C 2.243 178.742 176.519 -0.035 0.000 1.213 116 W CA 2.315 59.631 57.345 -0.048 0.000 1.274 116 W CB -0.734 28.665 29.460 -0.100 0.000 1.148 116 W HN 0.292 nan 8.180 nan 0.000 0.498 117 D N -0.505 120.054 120.400 0.266 0.000 2.149 117 D HA -0.246 4.390 4.640 -0.006 0.000 0.198 117 D C 2.242 178.624 176.300 0.137 0.000 0.990 117 D CA 2.095 56.179 54.000 0.140 0.000 0.839 117 D CB -0.304 40.526 40.800 0.049 0.000 0.948 117 D HN -0.123 nan 8.370 nan 0.000 0.460 118 M N 0.167 119.846 119.600 0.132 0.000 2.175 118 M HA -0.028 4.448 4.480 -0.006 0.000 0.264 118 M C 1.898 178.298 176.300 0.168 0.000 1.063 118 M CA 0.865 56.237 55.300 0.121 0.000 1.119 118 M CB -0.597 32.062 32.600 0.098 0.000 1.377 118 M HN 0.201 nan 8.290 nan 0.000 0.415 119 V N -3.990 116.040 119.914 0.194 0.000 3.214 119 V HA 0.182 4.298 4.120 -0.006 0.000 0.330 119 V C 1.606 177.830 176.094 0.217 0.000 1.403 119 V CA -0.203 62.263 62.300 0.277 0.000 1.143 119 V CB -0.627 31.337 31.823 0.236 0.000 1.098 119 V HN 0.202 nan 8.190 nan 0.000 0.463 120 K N 1.350 121.881 120.400 0.217 0.000 2.015 120 K HA -0.241 4.075 4.320 -0.006 0.000 0.216 120 K C 2.142 178.839 176.600 0.162 0.000 1.052 120 K CA 2.498 58.982 56.287 0.328 0.000 0.937 120 K CB -0.283 32.394 32.500 0.294 0.000 0.719 120 K HN 0.518 nan 8.250 nan 0.000 0.446 121 K N -0.123 120.220 120.400 -0.096 0.000 2.160 121 K HA -0.205 4.112 4.320 -0.006 0.000 0.206 121 K C 1.638 178.025 176.600 -0.355 0.000 1.047 121 K CA 1.659 57.763 56.287 -0.304 0.000 0.930 121 K CB -0.016 32.161 32.500 -0.538 0.000 0.720 121 K HN 0.220 nan 8.250 nan 0.000 0.450 122 Y N 0.043 120.382 120.300 0.065 0.000 2.503 122 Y HA 0.086 4.640 4.550 0.007 0.000 0.278 122 Y C 2.033 177.957 175.900 0.039 0.000 1.111 122 Y CA 0.150 58.272 58.100 0.036 0.000 1.270 122 Y CB 0.255 38.726 38.460 0.020 0.000 1.063 122 Y HN 0.031 nan 8.280 nan 0.000 0.548 123 E N 0.900 121.207 120.200 0.177 0.000 2.140 123 E HA 0.006 4.352 4.350 -0.006 0.000 0.191 123 E C 0.455 177.081 176.600 0.044 0.000 0.973 123 E CA 0.290 56.787 56.400 0.162 0.000 0.829 123 E CB -0.016 29.818 29.700 0.223 0.000 0.781 123 E HN 0.400 nan 8.360 nan 0.000 0.466 124 K N 2.165 122.491 120.400 -0.124 0.000 2.508 124 K HA -0.061 4.255 4.320 -0.006 0.000 0.273 124 K C 0.315 176.801 176.600 -0.189 0.000 0.964 124 K CA 0.567 56.604 56.287 -0.418 0.000 0.948 124 K CB 0.196 32.490 32.500 -0.342 0.000 0.917 124 K HN 0.080 nan 8.250 nan 0.000 0.512 125 D N -0.670 119.605 120.400 -0.209 0.000 2.616 125 D HA -0.002 4.634 4.640 -0.006 0.000 0.260 125 D C 0.561 176.808 176.300 -0.088 0.000 1.158 125 D CA -0.617 53.325 54.000 -0.096 0.000 1.085 125 D CB 0.157 40.902 40.800 -0.092 0.000 1.222 125 D HN 0.593 nan 8.370 nan 0.000 0.626 126 E N -0.809 119.360 120.200 -0.051 0.000 2.338 126 E HA -0.146 4.200 4.350 -0.006 0.000 0.197 126 E C 0.734 177.304 176.600 -0.050 0.000 1.007 126 E CA 0.716 57.091 56.400 -0.042 0.000 0.849 126 E CB -0.409 29.277 29.700 -0.023 0.000 0.774 126 E HN 0.265 nan 8.360 nan 0.000 0.506 127 N N 0.414 119.075 118.700 -0.064 0.000 2.373 127 N HA 0.034 4.770 4.740 -0.006 0.000 0.181 127 N C 0.996 176.461 175.510 -0.075 0.000 1.082 127 N CA 0.921 53.936 53.050 -0.058 0.000 0.885 127 N CB 1.195 39.651 38.487 -0.052 0.000 0.977 127 N HN 0.427 nan 8.380 nan 0.000 0.462 128 G N 0.804 109.530 108.800 -0.123 0.000 2.132 128 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.234 128 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.234 128 G C 0.042 174.804 174.900 -0.229 0.000 0.989 128 G CA -0.110 44.895 45.100 -0.157 0.000 0.676 128 G HN 0.180 nan 8.290 nan 0.000 0.522 129 Q N -1.170 118.484 119.800 -0.243 0.000 2.194 129 Q HA 0.651 4.987 4.340 -0.006 0.000 0.245 129 Q C -0.648 175.114 176.000 -0.397 0.000 0.993 129 Q CA -0.539 55.155 55.803 -0.181 0.000 0.930 129 Q CB 0.856 29.553 28.738 -0.069 0.000 1.238 129 Q HN 0.369 nan 8.270 nan 0.000 0.486 130 Y N 0.817 121.153 120.300 0.061 0.000 2.837 130 Y HA 0.218 4.763 4.550 -0.008 0.000 0.356 130 Y C -1.381 174.503 175.900 -0.028 0.000 1.035 130 Y CA -1.462 56.681 58.100 0.072 0.000 1.165 130 Y CB 0.804 39.425 38.460 0.268 0.000 1.147 130 Y HN 0.452 nan 8.280 nan 0.000 0.628 131 P HA -0.107 nan 4.420 nan 0.000 0.229 131 P C 0.251 177.297 177.300 -0.424 0.000 1.160 131 P CA 1.473 64.368 63.100 -0.342 0.000 0.777 131 P CB 0.390 31.733 31.700 -0.596 0.000 0.814 132 Y N -0.143 120.185 120.300 0.046 0.000 2.609 132 Y HA 0.151 4.696 4.550 -0.008 0.000 0.281 132 Y C 1.376 177.246 175.900 -0.050 0.000 1.132 132 Y CA 0.061 58.163 58.100 0.004 0.000 1.264 132 Y CB -1.226 37.226 38.460 -0.012 0.000 1.325 132 Y HN -0.262 nan 8.280 nan 0.000 0.514 133 T N 2.825 117.394 114.554 0.025 0.000 2.908 133 T HA 0.157 4.503 4.350 -0.006 0.000 0.301 133 T C -0.141 174.356 174.700 -0.337 0.000 1.019 133 T CA 0.235 62.117 62.100 -0.362 0.000 1.152 133 T CB 0.437 68.807 68.868 -0.830 0.000 0.966 133 T HN 0.247 nan 8.240 nan 0.000 0.540 134 E N 2.366 122.372 120.200 -0.325 0.000 2.388 134 E HA 0.254 4.601 4.350 -0.006 0.000 0.289 134 E C -1.300 175.341 176.600 0.067 0.000 0.944 134 E CA -0.611 55.785 56.400 -0.006 0.000 0.792 134 E CB 1.359 31.109 29.700 0.084 0.000 1.239 134 E HN 0.555 nan 8.360 nan 0.000 0.412 135 I N 5.739 126.452 120.570 0.238 0.000 2.322 135 I HA 0.093 4.259 4.170 -0.006 0.000 0.292 135 I C 1.309 177.530 176.117 0.174 0.000 1.060 135 I CA -0.331 61.090 61.300 0.202 0.000 1.309 135 I CB 0.666 38.811 38.000 0.241 0.000 1.415 135 I HN 0.422 nan 8.210 nan 0.000 0.492 136 K N 3.155 123.672 120.400 0.196 0.000 2.005 136 K HA 0.035 4.351 4.320 -0.006 0.000 0.206 136 K C 0.770 177.440 176.600 0.118 0.000 1.044 136 K CA 0.918 57.308 56.287 0.171 0.000 0.942 136 K CB 0.025 32.659 32.500 0.224 0.000 0.727 136 K HN 0.522 nan 8.250 nan 0.000 0.439 137 S N 0.699 116.474 115.700 0.125 0.000 2.397 137 S HA 0.345 4.811 4.470 -0.006 0.000 0.190 137 S C -0.817 173.828 174.600 0.075 0.000 1.100 137 S CA -0.681 57.566 58.200 0.078 0.000 1.150 137 S CB -0.259 62.966 63.200 0.042 0.000 1.302 137 S HN 0.125 nan 8.310 nan 0.000 0.417 138 I N 5.751 126.361 120.570 0.067 0.000 2.416 138 I HA 0.508 4.674 4.170 -0.006 0.000 0.288 138 I C 0.566 176.707 176.117 0.040 0.000 1.051 138 I CA -0.200 61.133 61.300 0.056 0.000 1.375 138 I CB 0.520 38.550 38.000 0.049 0.000 1.407 138 I HN 0.645 nan 8.210 nan 0.000 0.516 139 R N 3.886 124.408 120.500 0.036 0.000 2.692 139 R HA 0.573 4.909 4.340 -0.006 0.000 0.269 139 R C -1.973 174.341 176.300 0.023 0.000 1.030 139 R CA -0.941 55.174 56.100 0.026 0.000 0.882 139 R CB 1.416 31.729 30.300 0.022 0.000 1.250 139 R HN 0.214 nan 8.270 nan 0.000 0.465 140 V N 3.998 123.923 119.914 0.018 0.000 2.387 140 V HA 0.113 4.229 4.120 -0.006 0.000 0.260 140 V C 1.680 177.783 176.094 0.014 0.000 1.054 140 V CA -0.305 62.004 62.300 0.016 0.000 0.967 140 V CB 0.392 32.222 31.823 0.011 0.000 1.036 140 V HN 0.777 nan 8.190 nan 0.000 0.481 141 I N 1.405 121.984 120.570 0.016 0.000 3.059 141 I HA 0.292 4.459 4.170 -0.006 0.000 0.270 141 I C 0.704 176.828 176.117 0.012 0.000 1.238 141 I CA 0.688 61.997 61.300 0.014 0.000 1.478 141 I CB 0.094 38.105 38.000 0.018 0.000 1.097 141 I HN 0.647 nan 8.210 nan 0.000 0.455 142 N N 1.272 119.978 118.700 0.011 0.000 3.049 142 N HA 0.361 5.097 4.740 -0.006 0.000 0.244 142 N C -1.736 173.776 175.510 0.003 0.000 1.203 142 N CA -0.761 52.293 53.050 0.007 0.000 0.945 142 N CB 1.424 39.916 38.487 0.009 0.000 1.616 142 N HN 0.373 nan 8.380 nan 0.000 0.505 143 K N 2.238 122.634 120.400 -0.007 0.000 2.562 143 K HA 0.475 4.791 4.320 -0.006 0.000 0.267 143 K C -1.222 175.356 176.600 -0.036 0.000 0.938 143 K CA -0.877 55.399 56.287 -0.017 0.000 0.840 143 K CB 0.882 33.372 32.500 -0.018 0.000 1.390 143 K HN 0.242 nan 8.250 nan 0.000 0.428 144 I N 2.218 122.758 120.570 -0.050 0.000 2.752 144 I HA 0.016 4.182 4.170 -0.006 0.000 0.287 144 I C 0.566 176.610 176.117 -0.122 0.000 1.188 144 I CA 0.244 61.497 61.300 -0.078 0.000 1.427 144 I CB 0.429 38.375 38.000 -0.090 0.000 1.365 144 I HN 0.719 nan 8.210 nan 0.000 0.585 145 K N 3.886 124.191 120.400 -0.158 0.000 2.297 145 K HA 0.191 4.507 4.320 -0.006 0.000 0.286 145 K C -0.172 176.121 176.600 -0.512 0.000 1.053 145 K CA -0.099 56.031 56.287 -0.261 0.000 0.940 145 K CB 0.637 33.017 32.500 -0.201 0.000 1.019 145 K HN 0.724 nan 8.250 nan 0.000 0.475 146 T N 2.931 117.188 114.554 -0.495 0.000 2.885 146 T HA 0.483 4.829 4.350 -0.006 0.000 0.285 146 T C -1.230 173.116 174.700 -0.590 0.000 1.019 146 T CA -0.459 61.320 62.100 -0.536 0.000 1.010 146 T CB 0.379 69.103 68.868 -0.240 0.000 1.022 146 T HN 0.465 nan 8.240 nan 0.000 0.466 147 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 147 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 147 Y CA 0.000 58.091 58.100 -0.014 0.000 1.940 147 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 147 Y HN 0.000 nan 8.280 nan 0.000 0.758