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 1m9y_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVAAAP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.284 177.300 -0.027 0.000 1.155 1 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 1 P CB 0.000 31.657 31.700 -0.071 0.000 0.726 2 I N 0.617 121.192 120.570 0.008 0.000 2.460 2 I HA 0.664 4.836 4.170 0.002 0.000 0.298 2 I C 0.287 176.395 176.117 -0.014 0.000 0.989 2 I CA -0.530 60.783 61.300 0.022 0.000 1.173 2 I CB 1.920 39.949 38.000 0.048 0.000 1.338 2 I HN 0.377 nan 8.210 nan 0.000 0.456 3 V N 2.001 121.904 119.914 -0.018 0.000 3.232 3 V HA 0.543 4.664 4.120 0.002 0.000 0.303 3 V C -0.927 175.158 176.094 -0.016 0.000 1.311 3 V CA -1.007 61.278 62.300 -0.024 0.000 1.061 3 V CB 1.546 33.345 31.823 -0.040 0.000 1.085 3 V HN 0.730 nan 8.190 nan 0.000 0.447 4 Q N 1.930 121.720 119.800 -0.016 0.000 2.259 4 Q HA 0.472 4.814 4.340 0.002 0.000 0.249 4 Q C -0.299 175.692 176.000 -0.015 0.000 0.914 4 Q CA -0.469 55.327 55.803 -0.012 0.000 0.904 4 Q CB 1.236 29.968 28.738 -0.011 0.000 1.213 4 Q HN 1.003 nan 8.270 nan 0.000 0.428 5 N N 2.469 121.162 118.700 -0.012 0.000 2.643 5 N HA 0.056 4.798 4.740 0.002 0.000 0.305 5 N C 0.580 176.083 175.510 -0.012 0.000 1.283 5 N CA -0.573 52.469 53.050 -0.013 0.000 0.946 5 N CB 0.001 38.481 38.487 -0.012 0.000 1.149 5 N HN 0.722 nan 8.380 nan 0.000 0.600 6 L N -1.073 120.144 121.223 -0.011 0.000 2.079 6 L HA -0.177 4.164 4.340 0.002 0.000 0.210 6 L C 1.241 178.105 176.870 -0.009 0.000 1.081 6 L CA 1.809 56.643 54.840 -0.010 0.000 0.752 6 L CB -0.295 41.758 42.059 -0.010 0.000 0.896 6 L HN 0.505 nan 8.230 nan 0.000 0.433 7 Q N 0.152 119.947 119.800 -0.009 0.000 2.415 7 Q HA 0.212 4.553 4.340 0.002 0.000 0.206 7 Q C 1.300 177.295 176.000 -0.009 0.000 0.946 7 Q CA 0.744 56.542 55.803 -0.009 0.000 0.951 7 Q CB 0.336 29.068 28.738 -0.009 0.000 1.026 7 Q HN 0.654 nan 8.270 nan 0.000 0.510 8 G N -0.009 108.786 108.800 -0.009 0.000 2.176 8 G HA2 -0.297 3.664 3.960 0.002 0.000 0.253 8 G HA3 -0.297 3.664 3.960 0.002 0.000 0.253 8 G C 0.037 174.931 174.900 -0.009 0.000 0.979 8 G CA 0.282 45.377 45.100 -0.009 0.000 0.641 8 G HN 0.425 nan 8.290 nan 0.000 0.530 9 Q N 0.424 120.218 119.800 -0.009 0.000 2.260 9 Q HA 0.696 5.037 4.340 0.002 0.000 0.242 9 Q C 0.099 176.096 176.000 -0.005 0.000 0.932 9 Q CA -0.678 55.120 55.803 -0.009 0.000 0.891 9 Q CB 1.030 29.762 28.738 -0.011 0.000 1.222 9 Q HN 0.179 nan 8.270 nan 0.000 0.453 10 M N 2.660 122.258 119.600 -0.003 0.000 2.185 10 M HA 0.337 4.818 4.480 0.002 0.000 0.357 10 M C -0.106 176.201 176.300 0.011 0.000 1.260 10 M CA -0.526 54.777 55.300 0.004 0.000 1.124 10 M CB 0.560 33.166 32.600 0.009 0.000 1.600 10 M HN 0.686 nan 8.290 nan 0.000 0.467 11 V N 0.130 120.055 119.914 0.017 0.000 3.181 11 V HA 0.571 4.693 4.120 0.002 0.000 0.308 11 V C -0.639 175.497 176.094 0.069 0.000 1.214 11 V CA -1.014 61.309 62.300 0.038 0.000 1.053 11 V CB 2.281 34.117 31.823 0.022 0.000 1.069 11 V HN 0.898 nan 8.190 nan 0.000 0.441 12 H N 1.518 120.575 119.070 -0.021 0.000 2.481 12 H HA 0.575 5.132 4.556 0.002 0.000 0.339 12 H C -1.024 174.292 175.328 -0.020 0.000 1.131 12 H CA -0.171 55.864 56.048 -0.021 0.000 1.301 12 H CB 1.884 31.633 29.762 -0.023 0.000 1.476 12 H HN 0.880 nan 8.280 nan 0.000 0.529 13 Q N 2.488 121.846 119.800 -0.737 0.000 2.375 13 Q HA 0.536 4.877 4.340 0.002 0.000 0.271 13 Q C -1.260 174.282 176.000 -0.764 0.000 1.074 13 Q CA -1.015 54.440 55.803 -0.581 0.000 0.808 13 Q CB 2.087 30.665 28.738 -0.267 0.000 1.327 13 Q HN 0.810 nan 8.270 nan 0.000 0.441 14 A N 3.359 125.936 122.820 -0.405 0.000 2.425 14 A HA 0.202 4.524 4.320 0.002 0.000 0.242 14 A C 0.001 177.510 177.584 -0.126 0.000 1.077 14 A CA -0.295 51.637 52.037 -0.175 0.000 0.781 14 A CB 0.103 19.075 19.000 -0.046 0.000 1.020 14 A HN 0.872 nan 8.150 nan 0.000 0.494 15 I N 1.678 122.215 120.570 -0.053 0.000 2.710 15 I HA 0.049 4.221 4.170 0.002 0.000 0.286 15 I C 0.956 177.052 176.117 -0.034 0.000 1.181 15 I CA 0.212 61.486 61.300 -0.043 0.000 1.430 15 I CB 0.748 38.738 38.000 -0.017 0.000 1.367 15 I HN 0.687 nan 8.210 nan 0.000 0.577 16 S N 9.036 124.711 115.700 -0.041 0.000 2.516 16 S HA 0.234 4.706 4.470 0.002 0.000 0.282 16 S C -1.285 173.312 174.600 -0.005 0.000 1.286 16 S CA -1.215 56.970 58.200 -0.026 0.000 1.066 16 S CB 0.952 64.133 63.200 -0.031 0.000 0.884 16 S HN 0.519 nan 8.310 nan 0.000 0.491 17 P HA -0.080 nan 4.420 nan 0.000 0.218 17 P C 1.244 178.559 177.300 0.025 0.000 1.149 17 P CA 0.963 64.075 63.100 0.020 0.000 0.817 17 P CB 0.108 31.818 31.700 0.017 0.000 0.785 18 R N -0.632 119.876 120.500 0.013 0.000 2.073 18 R HA -0.049 4.292 4.340 0.002 0.000 0.234 18 R C 2.343 178.657 176.300 0.023 0.000 1.134 18 R CA 1.864 57.972 56.100 0.014 0.000 0.952 18 R CB -1.166 29.136 30.300 0.003 0.000 0.850 18 R HN 0.180 nan 8.270 nan 0.000 0.433 19 T N 1.725 116.288 114.554 0.016 0.000 2.777 19 T HA -0.055 4.297 4.350 0.002 0.000 0.266 19 T C 1.902 176.643 174.700 0.070 0.000 1.040 19 T CA 0.873 62.986 62.100 0.022 0.000 1.141 19 T CB -0.110 68.747 68.868 -0.018 0.000 0.868 19 T HN 0.116 nan 8.240 nan 0.000 0.444 20 L N 1.208 122.472 121.223 0.069 0.000 2.012 20 L HA -0.162 4.180 4.340 0.002 0.000 0.210 20 L C 2.675 179.648 176.870 0.172 0.000 1.073 20 L CA 1.223 56.147 54.840 0.139 0.000 0.748 20 L CB -0.618 41.505 42.059 0.106 0.000 0.891 20 L HN 0.263 nan 8.230 nan 0.000 0.431 21 N N -0.077 118.681 118.700 0.096 0.000 2.223 21 N HA -0.136 4.606 4.740 0.002 0.000 0.185 21 N C 1.792 177.338 175.510 0.060 0.000 1.016 21 N CA 1.425 54.514 53.050 0.065 0.000 0.863 21 N CB -0.011 38.498 38.487 0.036 0.000 0.983 21 N HN 0.328 nan 8.380 nan 0.000 0.429 22 A N 0.874 123.743 122.820 0.081 0.000 1.930 22 A HA -0.142 4.179 4.320 0.002 0.000 0.217 22 A C 2.070 179.726 177.584 0.120 0.000 1.175 22 A CA 0.801 52.881 52.037 0.072 0.000 0.627 22 A CB -1.059 17.981 19.000 0.067 0.000 0.815 22 A HN 0.613 nan 8.150 nan 0.000 0.443 23 W N 0.810 122.096 121.300 -0.024 0.000 2.363 23 W HA -0.163 4.499 4.660 0.002 0.000 0.296 23 W C 1.579 178.089 176.519 -0.014 0.000 1.212 23 W CA 1.845 59.182 57.345 -0.013 0.000 1.260 23 W CB -0.173 29.289 29.460 0.004 0.000 1.131 23 W HN 0.183 nan 8.180 nan 0.000 0.530 24 V N 1.955 121.785 119.914 -0.140 0.000 2.324 24 V HA -0.339 3.782 4.120 0.002 0.000 0.250 24 V C 2.608 178.543 176.094 -0.265 0.000 1.060 24 V CA 2.122 64.273 62.300 -0.248 0.000 1.042 24 V CB -0.829 30.958 31.823 -0.060 0.000 0.650 24 V HN 0.056 nan 8.190 nan 0.000 0.450 25 K N -0.510 119.793 120.400 -0.161 0.000 2.217 25 K HA -0.019 4.303 4.320 0.002 0.000 0.202 25 K C 2.048 178.536 176.600 -0.186 0.000 1.051 25 K CA 0.810 57.016 56.287 -0.135 0.000 0.952 25 K CB -0.321 32.139 32.500 -0.068 0.000 0.736 25 K HN 0.399 nan 8.250 nan 0.000 0.453 26 V N 0.831 120.602 119.914 -0.240 0.000 2.307 26 V HA -0.183 3.939 4.120 0.002 0.000 0.245 26 V C 2.384 178.219 176.094 -0.433 0.000 1.045 26 V CA 1.267 63.405 62.300 -0.270 0.000 1.024 26 V CB -0.185 31.511 31.823 -0.213 0.000 0.651 26 V HN -0.033 nan 8.190 nan 0.000 0.449 27 V N -0.344 119.166 119.914 -0.673 0.000 2.427 27 V HA -0.218 3.903 4.120 0.002 0.000 0.248 27 V C 2.373 178.197 176.094 -0.450 0.000 1.051 27 V CA 1.803 63.634 62.300 -0.782 0.000 1.048 27 V CB -0.585 30.647 31.823 -0.985 0.000 0.666 27 V HN 0.605 nan 8.190 nan 0.000 0.456 28 E N -0.131 119.887 120.200 -0.303 0.000 2.085 28 E HA -0.291 4.060 4.350 0.002 0.000 0.194 28 E C 2.226 178.751 176.600 -0.125 0.000 0.994 28 E CA 1.661 57.968 56.400 -0.155 0.000 0.801 28 E CB -0.012 29.618 29.700 -0.117 0.000 0.743 28 E HN 0.599 nan 8.360 nan 0.000 0.453 29 E N 0.809 120.919 120.200 -0.150 0.000 2.102 29 E HA -0.054 4.297 4.350 0.002 0.000 0.190 29 E C 1.315 177.846 176.600 -0.115 0.000 0.971 29 E CA 1.124 57.460 56.400 -0.107 0.000 0.821 29 E CB 0.279 29.925 29.700 -0.091 0.000 0.777 29 E HN -0.029 nan 8.360 nan 0.000 0.460 30 K N -0.357 119.931 120.400 -0.187 0.000 2.355 30 K HA 0.420 4.742 4.320 0.002 0.000 0.198 30 K C 0.648 177.084 176.600 -0.273 0.000 1.039 30 K CA 0.270 56.447 56.287 -0.183 0.000 1.075 30 K CB 0.894 33.290 32.500 -0.172 0.000 0.870 30 K HN 0.190 nan 8.250 nan 0.000 0.540 31 A N 1.590 124.158 122.820 -0.421 0.000 5.581 31 A HA -0.280 4.041 4.320 0.002 0.000 0.286 31 A C -0.042 176.826 177.584 -1.192 0.000 2.048 31 A CA 1.165 52.767 52.037 -0.725 0.000 0.715 31 A CB -1.499 17.353 19.000 -0.246 0.000 1.192 31 A HN 0.271 nan 8.150 nan 0.000 0.364 32 F N 1.748 121.067 119.950 -1.052 0.000 2.942 32 F HA 0.408 4.936 4.527 0.002 0.000 0.324 32 F C 1.294 176.858 175.800 -0.393 0.000 1.265 32 F CA 0.485 57.995 58.000 -0.816 0.000 1.255 32 F CB 0.347 38.728 39.000 -1.031 0.000 1.048 32 F HN 0.670 nan 8.300 nan 0.000 0.512 33 S N -0.753 114.861 115.700 -0.144 0.000 2.584 33 S HA 0.156 4.627 4.470 0.002 0.000 0.270 33 S C -1.663 172.954 174.600 0.028 0.000 1.346 33 S CA -1.022 57.189 58.200 0.017 0.000 1.018 33 S CB 0.882 64.090 63.200 0.013 0.000 0.899 33 S HN 0.041 nan 8.310 nan 0.000 0.542 34 P HA -0.166 nan 4.420 nan 0.000 0.216 34 P C 1.064 178.396 177.300 0.054 0.000 1.154 34 P CA 1.368 64.504 63.100 0.060 0.000 0.865 34 P CB -0.043 31.690 31.700 0.055 0.000 0.789 35 E N -0.838 119.385 120.200 0.038 0.000 2.219 35 E HA -0.138 4.214 4.350 0.002 0.000 0.198 35 E C 1.965 178.601 176.600 0.059 0.000 0.998 35 E CA 0.638 57.060 56.400 0.037 0.000 0.818 35 E CB -1.442 28.267 29.700 0.015 0.000 0.741 35 E HN 0.098 nan 8.360 nan 0.000 0.477 36 V N 0.422 120.368 119.914 0.054 0.000 2.626 36 V HA -0.200 3.921 4.120 0.002 0.000 0.252 36 V C 1.724 177.955 176.094 0.228 0.000 1.067 36 V CA 1.128 63.498 62.300 0.117 0.000 1.081 36 V CB -0.233 31.600 31.823 0.017 0.000 0.686 36 V HN 0.260 nan 8.190 nan 0.000 0.468 37 I N 0.767 121.435 120.570 0.163 0.000 2.099 37 I HA -0.142 4.030 4.170 0.002 0.000 0.239 37 I C 0.033 176.256 176.117 0.176 0.000 1.066 37 I CA 1.790 63.190 61.300 0.166 0.000 1.324 37 I CB -1.950 36.112 38.000 0.103 0.000 1.037 37 I HN 0.356 nan 8.210 nan 0.000 0.401 38 P HA -0.161 nan 4.420 nan 0.000 0.218 38 P C 1.858 179.216 177.300 0.097 0.000 1.148 38 P CA 1.405 64.562 63.100 0.095 0.000 0.822 38 P CB -0.088 31.652 31.700 0.065 0.000 0.784 39 M N -2.104 117.579 119.600 0.139 0.000 2.086 39 M HA -0.136 4.346 4.480 0.002 0.000 0.261 39 M C 2.100 178.478 176.300 0.130 0.000 1.067 39 M CA 1.672 57.061 55.300 0.148 0.000 1.116 39 M CB -1.728 30.996 32.600 0.207 0.000 1.348 39 M HN -0.045 nan 8.290 nan 0.000 0.407 40 F N 1.430 121.422 119.950 0.069 0.000 2.091 40 F HA -0.299 4.229 4.527 0.002 0.000 0.299 40 F C 2.898 178.581 175.800 -0.195 0.000 1.103 40 F CA 2.298 60.178 58.000 -0.201 0.000 1.228 40 F CB -0.432 38.427 39.000 -0.235 0.000 0.984 40 F HN 0.288 nan 8.300 nan 0.000 0.477 41 S N 0.429 116.135 115.700 0.009 0.000 2.368 41 S HA -0.172 4.300 4.470 0.002 0.000 0.225 41 S C 2.267 176.771 174.600 -0.161 0.000 1.030 41 S CA 1.158 59.312 58.200 -0.077 0.000 0.999 41 S CB -1.027 62.202 63.200 0.047 0.000 0.844 41 S HN 0.475 nan 8.310 nan 0.000 0.459 42 A N 1.770 124.531 122.820 -0.099 0.000 1.902 42 A HA 0.179 4.500 4.320 0.002 0.000 0.217 42 A C 2.249 179.745 177.584 -0.146 0.000 1.181 42 A CA 1.429 53.411 52.037 -0.091 0.000 0.623 42 A CB -0.855 18.125 19.000 -0.034 0.000 0.818 42 A HN 0.607 nan 8.150 nan 0.000 0.443 43 L N 0.477 121.575 121.223 -0.208 0.000 2.610 43 L HA -0.006 4.336 4.340 0.002 0.000 0.232 43 L C 1.390 178.057 176.870 -0.338 0.000 1.149 43 L CA 0.922 55.622 54.840 -0.233 0.000 0.872 43 L CB -0.114 41.812 42.059 -0.222 0.000 0.992 43 L HN 0.546 nan 8.230 nan 0.000 0.447 44 S N -3.010 112.446 115.700 -0.407 0.000 2.843 44 S HA 0.193 4.664 4.470 0.002 0.000 0.249 44 S C 0.259 174.705 174.600 -0.257 0.000 1.047 44 S CA -0.685 57.261 58.200 -0.424 0.000 1.042 44 S CB 0.094 62.848 63.200 -0.744 0.000 0.936 44 S HN 0.037 nan 8.310 nan 0.000 0.531 45 E N 1.856 121.946 120.200 -0.184 0.000 2.480 45 E HA 0.317 4.669 4.350 0.002 0.000 0.258 45 E C 1.305 177.846 176.600 -0.098 0.000 0.984 45 E CA 1.272 57.600 56.400 -0.120 0.000 0.930 45 E CB 0.511 30.158 29.700 -0.088 0.000 0.936 45 E HN 0.712 nan 8.360 nan 0.000 0.466 46 G N 2.474 111.229 108.800 -0.076 0.000 2.168 46 G HA2 -0.330 3.631 3.960 0.002 0.000 0.263 46 G HA3 -0.330 3.631 3.960 0.002 0.000 0.263 46 G C 0.555 175.428 174.900 -0.045 0.000 0.977 46 G CA 0.314 45.383 45.100 -0.051 0.000 0.659 46 G HN 0.808 nan 8.290 nan 0.000 0.533 47 A N 0.598 123.373 122.820 -0.074 0.000 2.498 47 A HA 0.604 4.925 4.320 0.002 0.000 0.239 47 A C 1.164 178.744 177.584 -0.008 0.000 1.068 47 A CA 1.245 53.246 52.037 -0.059 0.000 0.766 47 A CB 0.101 19.028 19.000 -0.122 0.000 1.003 47 A HN 1.781 nan 8.150 nan 0.000 0.497 48 T N 0.589 115.165 114.554 0.036 0.000 2.816 48 T HA 0.394 4.746 4.350 0.002 0.000 0.282 48 T C -1.921 172.826 174.700 0.077 0.000 0.993 48 T CA -1.258 60.876 62.100 0.057 0.000 0.994 48 T CB 0.544 69.454 68.868 0.071 0.000 1.025 48 T HN 0.331 nan 8.240 nan 0.000 0.529 49 P HA -0.172 nan 4.420 nan 0.000 0.216 49 P C 1.797 179.194 177.300 0.161 0.000 1.153 49 P CA 1.195 64.405 63.100 0.183 0.000 0.858 49 P CB 0.003 31.691 31.700 -0.020 0.000 0.789 50 Q N -0.228 119.621 119.800 0.082 0.000 2.061 50 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 50 Q C 1.519 177.572 176.000 0.088 0.000 0.984 50 Q CA 1.858 57.706 55.803 0.074 0.000 0.846 50 Q CB -0.516 28.244 28.738 0.037 0.000 0.902 50 Q HN 0.175 nan 8.270 nan 0.000 0.421 51 D N 0.516 120.963 120.400 0.077 0.000 2.097 51 D HA -0.155 4.487 4.640 0.002 0.000 0.195 51 D C 2.113 178.429 176.300 0.027 0.000 0.989 51 D CA 1.065 55.092 54.000 0.044 0.000 0.827 51 D CB -0.288 40.519 40.800 0.010 0.000 0.966 51 D HN 0.303 nan 8.370 nan 0.000 0.456 52 L N 0.925 122.175 121.223 0.045 0.000 2.013 52 L HA -0.212 4.130 4.340 0.002 0.000 0.212 52 L C 2.152 179.088 176.870 0.110 0.000 1.073 52 L CA 1.038 55.904 54.840 0.044 0.000 0.753 52 L CB -0.544 41.524 42.059 0.015 0.000 0.890 52 L HN -0.011 nan 8.230 nan 0.000 0.432 53 N N -0.588 118.225 118.700 0.189 0.000 2.149 53 N HA -0.154 4.587 4.740 0.002 0.000 0.188 53 N C 1.848 177.440 175.510 0.138 0.000 1.019 53 N CA 1.872 55.032 53.050 0.182 0.000 0.857 53 N CB -0.563 38.040 38.487 0.193 0.000 0.997 53 N HN 0.320 nan 8.380 nan 0.000 0.426 54 T N 1.611 116.232 114.554 0.110 0.000 2.746 54 T HA -0.059 4.293 4.350 0.002 0.000 0.267 54 T C 2.065 176.844 174.700 0.132 0.000 1.039 54 T CA 1.053 63.215 62.100 0.104 0.000 1.142 54 T CB -0.121 68.793 68.868 0.077 0.000 0.866 54 T HN 0.238 nan 8.240 nan 0.000 0.444 55 M N 0.401 120.058 119.600 0.095 0.000 2.117 55 M HA -0.009 4.473 4.480 0.002 0.000 0.262 55 M C 2.174 178.680 176.300 0.344 0.000 1.065 55 M CA 1.546 56.913 55.300 0.112 0.000 1.114 55 M CB -0.578 31.891 32.600 -0.218 0.000 1.361 55 M HN 0.196 nan 8.290 nan 0.000 0.408 56 L N -0.194 121.187 121.223 0.264 0.000 2.109 56 L HA -0.158 4.183 4.340 0.002 0.000 0.207 56 L C 1.861 178.898 176.870 0.278 0.000 1.086 56 L CA 0.691 55.717 54.840 0.309 0.000 0.760 56 L CB -0.713 41.450 42.059 0.173 0.000 0.910 56 L HN 0.330 nan 8.230 nan 0.000 0.437 57 N N -1.005 117.822 118.700 0.211 0.000 2.550 57 N HA -0.112 4.629 4.740 0.002 0.000 0.186 57 N C 1.657 177.270 175.510 0.172 0.000 1.110 57 N CA 0.859 54.009 53.050 0.167 0.000 0.912 57 N CB -0.027 38.538 38.487 0.129 0.000 0.968 57 N HN 0.135 nan 8.380 nan 0.000 0.448 58 T N 0.298 114.984 114.554 0.221 0.000 3.088 58 T HA 0.098 4.450 4.350 0.002 0.000 0.259 58 T C 0.515 175.307 174.700 0.154 0.000 1.122 58 T CA -0.036 62.174 62.100 0.184 0.000 1.095 58 T CB 0.138 69.155 68.868 0.248 0.000 0.930 58 T HN -0.165 nan 8.240 nan 0.000 0.508 59 V N 2.286 122.322 119.914 0.203 0.000 2.485 59 V HA 0.376 4.498 4.120 0.002 0.000 0.287 59 V C 1.104 177.282 176.094 0.140 0.000 1.022 59 V CA -0.454 61.941 62.300 0.158 0.000 1.067 59 V CB 0.465 32.452 31.823 0.273 0.000 0.967 59 V HN 0.371 nan 8.190 nan 0.000 0.479 60 G N 3.332 112.192 108.800 0.101 0.000 2.356 60 G HA2 0.587 4.549 3.960 0.002 0.000 0.298 60 G HA3 0.587 4.549 3.960 0.002 0.000 0.298 60 G C 0.464 175.424 174.900 0.100 0.000 1.145 60 G CA 0.428 45.575 45.100 0.078 0.000 0.850 60 G HN 1.433 nan 8.290 nan 0.000 0.487 61 G N 1.597 110.429 108.800 0.053 0.000 2.562 61 G HA2 -0.172 3.789 3.960 0.002 0.000 0.250 61 G HA3 -0.172 3.789 3.960 0.002 0.000 0.250 61 G C 0.387 175.337 174.900 0.083 0.000 1.269 61 G CA 0.132 45.218 45.100 -0.024 0.000 0.919 61 G HN 1.773 nan 8.290 nan 0.000 0.574 62 H N -0.733 118.430 119.070 0.155 0.000 2.626 62 H HA -0.182 4.376 4.556 0.003 0.000 0.317 62 H C 1.986 177.391 175.328 0.128 0.000 1.140 62 H CA 1.582 57.763 56.048 0.220 0.000 1.134 62 H CB -1.232 28.760 29.762 0.383 0.000 1.486 62 H HN 0.626 nan 8.280 nan 0.000 0.417 63 Q N 0.309 120.186 119.800 0.129 0.000 2.096 63 Q HA -0.062 4.280 4.340 0.002 0.000 0.204 63 Q C 2.564 178.609 176.000 0.074 0.000 0.982 63 Q CA 2.077 57.932 55.803 0.087 0.000 0.850 63 Q CB -0.037 28.730 28.738 0.049 0.000 0.901 63 Q HN 0.651 nan 8.270 nan 0.000 0.422 64 A N 0.326 123.194 122.820 0.080 0.000 1.898 64 A HA -0.061 4.261 4.320 0.002 0.000 0.216 64 A C 2.249 179.857 177.584 0.041 0.000 1.181 64 A CA 1.618 53.685 52.037 0.050 0.000 0.620 64 A CB -1.012 18.014 19.000 0.043 0.000 0.819 64 A HN 0.387 nan 8.150 nan 0.000 0.442 65 A N -0.856 122.010 122.820 0.077 0.000 1.902 65 A HA -0.131 4.190 4.320 0.002 0.000 0.217 65 A C 2.154 179.664 177.584 -0.122 0.000 1.181 65 A CA 2.025 54.046 52.037 -0.027 0.000 0.623 65 A CB -0.483 18.469 19.000 -0.080 0.000 0.818 65 A HN 0.412 nan 8.150 nan 0.000 0.443 66 M N -0.468 119.094 119.600 -0.063 0.000 2.213 66 M HA -0.115 4.366 4.480 0.002 0.000 0.263 66 M C 2.151 178.440 176.300 -0.018 0.000 1.062 66 M CA 1.174 56.447 55.300 -0.044 0.000 1.105 66 M CB -1.260 31.363 32.600 0.038 0.000 1.385 66 M HN 0.428 nan 8.290 nan 0.000 0.417 67 Q N -0.756 119.043 119.800 -0.001 0.000 2.123 67 Q HA -0.071 4.271 4.340 0.002 0.000 0.199 67 Q C 2.052 178.045 176.000 -0.011 0.000 0.966 67 Q CA 1.135 56.940 55.803 0.003 0.000 0.845 67 Q CB -0.529 28.215 28.738 0.011 0.000 0.907 67 Q HN 0.567 nan 8.270 nan 0.000 0.439 68 M N 0.232 119.818 119.600 -0.024 0.000 2.159 68 M HA -0.158 4.323 4.480 0.002 0.000 0.263 68 M C 1.912 178.186 176.300 -0.044 0.000 1.063 68 M CA 1.025 56.306 55.300 -0.031 0.000 1.110 68 M CB 0.018 32.599 32.600 -0.031 0.000 1.374 68 M HN 0.219 nan 8.290 nan 0.000 0.411 69 L N 0.704 121.885 121.223 -0.071 0.000 2.027 69 L HA -0.154 4.187 4.340 0.002 0.000 0.206 69 L C 2.248 179.103 176.870 -0.025 0.000 1.074 69 L CA 1.974 56.766 54.840 -0.080 0.000 0.745 69 L CB -0.937 41.040 42.059 -0.136 0.000 0.898 69 L HN 0.283 nan 8.230 nan 0.000 0.433 70 K N -0.494 119.902 120.400 -0.006 0.000 2.044 70 K HA -0.304 4.018 4.320 0.002 0.000 0.210 70 K C 2.135 178.746 176.600 0.018 0.000 1.049 70 K CA 1.948 58.252 56.287 0.028 0.000 0.927 70 K CB -0.183 32.337 32.500 0.032 0.000 0.713 70 K HN 0.428 nan 8.250 nan 0.000 0.443 71 E N 0.180 120.380 120.200 -0.001 0.000 2.058 71 E HA -0.154 4.198 4.350 0.002 0.000 0.194 71 E C 1.691 178.278 176.600 -0.022 0.000 0.997 71 E CA 2.375 58.769 56.400 -0.011 0.000 0.801 71 E CB -0.472 29.220 29.700 -0.014 0.000 0.746 71 E HN 0.320 nan 8.360 nan 0.000 0.450 72 T N 0.711 115.251 114.554 -0.023 0.000 2.746 72 T HA -0.114 4.237 4.350 0.002 0.000 0.267 72 T C 1.929 176.605 174.700 -0.040 0.000 1.039 72 T CA 1.518 63.597 62.100 -0.034 0.000 1.142 72 T CB -0.314 68.538 68.868 -0.026 0.000 0.866 72 T HN 0.168 nan 8.240 nan 0.000 0.444 73 I N 1.453 122.034 120.570 0.018 0.000 2.208 73 I HA -0.207 3.965 4.170 0.002 0.000 0.245 73 I C 2.326 178.429 176.117 -0.023 0.000 1.097 73 I CA 1.362 62.720 61.300 0.097 0.000 1.363 73 I CB -0.453 37.696 38.000 0.248 0.000 1.051 73 I HN 0.342 nan 8.210 nan 0.000 0.413 74 N N 0.173 118.860 118.700 -0.022 0.000 2.244 74 N HA -0.173 4.568 4.740 0.002 0.000 0.183 74 N C 1.676 177.112 175.510 -0.124 0.000 1.016 74 N CA 0.843 53.859 53.050 -0.057 0.000 0.866 74 N CB 0.012 38.486 38.487 -0.021 0.000 0.980 74 N HN 0.406 nan 8.380 nan 0.000 0.430 75 E N 0.902 121.027 120.200 -0.125 0.000 2.077 75 E HA -0.157 4.195 4.350 0.002 0.000 0.193 75 E C 1.620 178.076 176.600 -0.240 0.000 0.989 75 E CA 0.810 57.128 56.400 -0.137 0.000 0.800 75 E CB 0.102 29.741 29.700 -0.102 0.000 0.746 75 E HN 0.307 nan 8.360 nan 0.000 0.452 76 E N 0.462 120.422 120.200 -0.400 0.000 2.106 76 E HA -0.134 4.218 4.350 0.002 0.000 0.192 76 E C 2.051 178.074 176.600 -0.963 0.000 0.984 76 E CA 0.933 56.882 56.400 -0.753 0.000 0.806 76 E CB -0.205 28.763 29.700 -1.221 0.000 0.750 76 E HN 0.238 nan 8.360 nan 0.000 0.458 77 A N 1.608 123.897 122.820 -0.884 0.000 1.902 77 A HA -0.074 4.248 4.320 0.002 0.000 0.217 77 A C 2.438 179.933 177.584 -0.148 0.000 1.181 77 A CA 2.002 53.712 52.037 -0.544 0.000 0.623 77 A CB -0.584 18.295 19.000 -0.202 0.000 0.818 77 A HN 0.262 nan 8.150 nan 0.000 0.443 78 A N -0.824 121.918 122.820 -0.129 0.000 1.933 78 A HA -0.149 4.173 4.320 0.002 0.000 0.218 78 A C 2.000 179.574 177.584 -0.016 0.000 1.175 78 A CA 1.852 53.864 52.037 -0.042 0.000 0.628 78 A CB -0.385 18.585 19.000 -0.051 0.000 0.814 78 A HN 0.408 nan 8.150 nan 0.000 0.444 79 E N -0.867 119.298 120.200 -0.058 0.000 2.106 79 E HA -0.150 4.202 4.350 0.002 0.000 0.192 79 E C 1.780 178.428 176.600 0.080 0.000 0.984 79 E CA 0.639 57.027 56.400 -0.019 0.000 0.806 79 E CB -0.396 29.273 29.700 -0.052 0.000 0.750 79 E HN 0.843 nan 8.360 nan 0.000 0.458 80 W N 1.778 123.046 121.300 -0.053 0.000 2.358 80 W HA -0.200 4.462 4.660 0.003 0.000 0.303 80 W C 1.010 177.641 176.519 0.187 0.000 1.208 80 W CA 1.618 59.043 57.345 0.133 0.000 1.274 80 W CB -0.150 29.390 29.460 0.133 0.000 1.138 80 W HN 0.013 nan 8.180 nan 0.000 0.515 81 D N -0.100 120.471 120.400 0.285 0.000 2.117 81 D HA -0.185 4.456 4.640 0.002 0.000 0.197 81 D C 2.243 178.567 176.300 0.039 0.000 0.987 81 D CA 1.587 55.687 54.000 0.167 0.000 0.829 81 D CB -0.515 40.368 40.800 0.138 0.000 0.961 81 D HN 0.143 nan 8.370 nan 0.000 0.460 82 R N 0.195 120.703 120.500 0.014 0.000 2.117 82 R HA -0.078 4.263 4.340 0.002 0.000 0.243 82 R C 1.910 178.154 176.300 -0.093 0.000 1.143 82 R CA 0.946 57.026 56.100 -0.033 0.000 0.968 82 R CB -0.156 30.125 30.300 -0.032 0.000 0.863 82 R HN 0.220 nan 8.270 nan 0.000 0.444 83 L N -0.746 120.390 121.223 -0.146 0.000 2.558 83 L HA 0.064 4.406 4.340 0.002 0.000 0.225 83 L C -0.012 176.498 176.870 -0.600 0.000 1.128 83 L CA 0.229 54.871 54.840 -0.330 0.000 0.868 83 L CB 0.136 41.961 42.059 -0.390 0.000 1.006 83 L HN 0.196 nan 8.230 nan 0.000 0.454 84 H N -0.111 118.755 119.070 -0.341 0.000 2.541 84 H HA 0.260 4.817 4.556 0.003 0.000 0.246 84 H C -2.307 172.919 175.328 -0.169 0.000 1.341 84 H CA -1.937 53.907 56.048 -0.341 0.000 1.469 84 H CB 0.335 29.751 29.762 -0.578 0.000 1.472 84 H HN -0.090 nan 8.280 nan 0.000 0.503 85 P HA -0.050 nan 4.420 nan 0.000 0.266 85 P C 0.221 177.525 177.300 0.006 0.000 1.195 85 P CA -0.098 62.985 63.100 -0.029 0.000 0.768 85 P CB 1.049 32.720 31.700 -0.049 0.000 0.838 86 V N 2.554 122.480 119.914 0.021 0.000 2.637 86 V HA 0.312 4.434 4.120 0.002 0.000 0.296 86 V C 0.827 176.934 176.094 0.022 0.000 1.046 86 V CA 0.092 62.412 62.300 0.034 0.000 1.066 86 V CB 0.528 32.374 31.823 0.039 0.000 0.968 86 V HN 0.748 nan 8.190 nan 0.000 0.483 87 A N 4.534 127.370 122.820 0.027 0.000 2.317 87 A HA 0.830 5.152 4.320 0.002 0.000 0.327 87 A C 0.232 177.831 177.584 0.026 0.000 1.178 87 A CA -0.334 51.715 52.037 0.020 0.000 0.817 87 A CB 1.077 20.088 19.000 0.019 0.000 1.189 87 A HN 1.262 nan 8.150 nan 0.000 0.489 88 A N 1.320 124.152 122.820 0.020 0.000 2.450 88 A HA 0.576 4.898 4.320 0.002 0.000 0.255 88 A C 0.430 178.028 177.584 0.023 0.000 1.096 88 A CA 0.452 52.502 52.037 0.022 0.000 0.778 88 A CB -0.165 18.845 19.000 0.017 0.000 1.031 88 A HN 2.344 nan 8.150 nan 0.000 0.494 89 A N 4.542 127.378 122.820 0.028 0.000 2.667 89 A HA 0.605 4.926 4.320 0.002 0.000 0.291 89 A C -2.674 174.927 177.584 0.029 0.000 1.123 89 A CA -1.092 50.962 52.037 0.028 0.000 0.832 89 A CB 0.030 19.049 19.000 0.033 0.000 1.396 89 A HN 0.689 nan 8.150 nan 0.000 0.401 90 P HA 0.201 nan 4.420 nan 0.000 0.264 90 P C -0.239 177.076 177.300 0.025 0.000 1.183 90 P CA 0.039 63.152 63.100 0.022 0.000 0.763 90 P CB 0.357 32.068 31.700 0.018 0.000 0.807 91 I N 2.361 122.947 120.570 0.026 0.000 2.395 91 I HA 0.392 4.563 4.170 0.002 0.000 0.289 91 I C 0.103 176.235 176.117 0.025 0.000 1.023 91 I CA -0.587 60.730 61.300 0.028 0.000 1.350 91 I CB 0.575 38.592 38.000 0.027 0.000 1.409 91 I HN 0.490 nan 8.210 nan 0.000 0.507 92 A N 8.264 131.102 122.820 0.030 0.000 2.286 92 A HA 0.746 5.067 4.320 0.002 0.000 0.286 92 A C -2.484 175.118 177.584 0.030 0.000 1.097 92 A CA -1.488 50.567 52.037 0.029 0.000 0.821 92 A CB -0.348 18.673 19.000 0.036 0.000 1.076 92 A HN 0.620 nan 8.150 nan 0.000 0.490 93 P HA 0.307 nan 4.420 nan 0.000 0.265 93 P C 0.945 178.263 177.300 0.030 0.000 1.193 93 P CA 1.697 64.808 63.100 0.018 0.000 0.765 93 P CB 0.709 32.416 31.700 0.012 0.000 0.823 94 G N 1.256 110.073 108.800 0.028 0.000 2.225 94 G HA2 -0.228 3.733 3.960 0.002 0.000 0.254 94 G HA3 -0.228 3.733 3.960 0.002 0.000 0.254 94 G C 0.095 175.063 174.900 0.114 0.000 0.988 94 G CA -0.213 44.914 45.100 0.045 0.000 0.625 94 G HN 0.577 nan 8.290 nan 0.000 0.527 95 Q N -0.137 119.721 119.800 0.098 0.000 2.241 95 Q HA 0.788 5.129 4.340 0.002 0.000 0.262 95 Q C 0.177 176.210 176.000 0.055 0.000 1.014 95 Q CA -0.863 55.014 55.803 0.123 0.000 0.885 95 Q CB 1.192 29.980 28.738 0.084 0.000 1.311 95 Q HN 0.304 nan 8.270 nan 0.000 0.461 96 M N 1.474 121.090 119.600 0.027 0.000 2.508 96 M HA 0.400 4.881 4.480 0.002 0.000 0.327 96 M C -0.190 176.192 176.300 0.136 0.000 1.160 96 M CA -0.713 54.605 55.300 0.029 0.000 0.980 96 M CB 1.483 34.065 32.600 -0.030 0.000 1.693 96 M HN 0.638 nan 8.290 nan 0.000 0.452 97 R N 1.101 121.700 120.500 0.165 0.000 2.697 97 R HA 0.095 4.436 4.340 0.002 0.000 0.265 97 R C -0.608 175.901 176.300 0.348 0.000 1.009 97 R CA 0.049 56.276 56.100 0.212 0.000 1.099 97 R CB 0.512 30.927 30.300 0.192 0.000 0.965 97 R HN 0.471 nan 8.270 nan 0.000 0.428 98 E N 3.335 123.651 120.200 0.193 0.000 2.338 98 E HA 0.210 4.562 4.350 0.002 0.000 0.272 98 E C -1.930 174.670 176.600 -0.000 0.000 1.029 98 E CA -2.068 54.393 56.400 0.101 0.000 0.872 98 E CB 1.068 30.810 29.700 0.070 0.000 1.015 98 E HN 0.535 nan 8.360 nan 0.000 0.417 99 P HA 0.192 nan 4.420 nan 0.000 0.279 99 P C -0.209 176.993 177.300 -0.163 0.000 1.239 99 P CA -0.457 62.302 63.100 -0.568 0.000 0.789 99 P CB 1.056 31.808 31.700 -1.579 0.000 0.933 100 R N 1.535 121.983 120.500 -0.086 0.000 2.541 100 R HA 0.312 4.654 4.340 0.002 0.000 0.263 100 R C 1.967 178.219 176.300 -0.081 0.000 1.112 100 R CA -0.304 55.829 56.100 0.056 0.000 1.170 100 R CB -0.764 29.576 30.300 0.067 0.000 1.167 100 R HN 0.618 nan 8.270 nan 0.000 0.582 101 G N 0.124 108.970 108.800 0.078 0.000 2.440 101 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 101 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 101 G C 1.344 176.237 174.900 -0.010 0.000 1.154 101 G CA 1.246 46.364 45.100 0.030 0.000 0.767 101 G HN 0.614 nan 8.290 nan 0.000 0.552 102 S N 0.651 116.344 115.700 -0.012 0.000 2.419 102 S HA -0.104 4.367 4.470 0.002 0.000 0.233 102 S C 1.740 176.291 174.600 -0.082 0.000 1.016 102 S CA 1.648 59.830 58.200 -0.031 0.000 0.974 102 S CB -0.200 62.998 63.200 -0.003 0.000 0.786 102 S HN 0.333 nan 8.310 nan 0.000 0.492 103 D N 1.795 122.132 120.400 -0.105 0.000 2.123 103 D HA 0.093 4.735 4.640 0.002 0.000 0.200 103 D C 1.969 178.126 176.300 -0.238 0.000 0.976 103 D CA 0.989 54.928 54.000 -0.102 0.000 0.831 103 D CB -0.321 40.415 40.800 -0.107 0.000 0.974 103 D HN 0.444 nan 8.370 nan 0.000 0.469 104 I N 1.543 121.851 120.570 -0.437 0.000 2.208 104 I HA -0.249 3.922 4.170 0.002 0.000 0.245 104 I C 2.364 178.060 176.117 -0.701 0.000 1.097 104 I CA 1.115 62.043 61.300 -0.621 0.000 1.363 104 I CB -0.234 37.207 38.000 -0.931 0.000 1.051 104 I HN -0.093 nan 8.210 nan 0.000 0.413 105 A N 0.301 122.748 122.820 -0.621 0.000 2.216 105 A HA 0.134 4.456 4.320 0.002 0.000 0.214 105 A C 2.023 179.214 177.584 -0.654 0.000 1.160 105 A CA 1.014 52.457 52.037 -0.990 0.000 0.725 105 A CB -0.898 17.898 19.000 -0.340 0.000 0.784 105 A HN 0.640 nan 8.150 nan 0.000 0.472 106 G N -2.100 106.493 108.800 -0.345 0.000 2.184 106 G HA2 -0.344 3.618 3.960 0.002 0.000 0.264 106 G HA3 -0.344 3.618 3.960 0.002 0.000 0.264 106 G C 0.992 175.853 174.900 -0.066 0.000 0.975 106 G CA 1.218 46.234 45.100 -0.140 0.000 0.642 106 G HN 0.506 nan 8.290 nan 0.000 0.536 107 T N 0.421 114.934 114.554 -0.069 0.000 2.777 107 T HA 0.004 4.355 4.350 0.002 0.000 0.266 107 T C 2.372 177.069 174.700 -0.004 0.000 1.040 107 T CA 2.467 64.554 62.100 -0.022 0.000 1.141 107 T CB -0.269 68.589 68.868 -0.016 0.000 0.868 107 T HN 1.063 nan 8.240 nan 0.000 0.444 108 T N -0.199 114.356 114.554 0.000 0.000 3.129 108 T HA 0.350 4.702 4.350 0.002 0.000 0.267 108 T C 0.489 175.219 174.700 0.050 0.000 1.018 108 T CA -0.481 61.633 62.100 0.024 0.000 0.903 108 T CB 0.007 68.894 68.868 0.031 0.000 1.067 108 T HN 0.338 nan 8.240 nan 0.000 0.549 109 S N 1.316 117.048 115.700 0.053 0.000 2.568 109 S HA 0.690 5.161 4.470 0.002 0.000 0.302 109 S C 0.056 174.659 174.600 0.005 0.000 1.082 109 S CA -0.667 57.578 58.200 0.075 0.000 1.009 109 S CB 1.580 64.914 63.200 0.224 0.000 1.069 109 S HN 0.458 nan 8.310 nan 0.000 0.500 110 T N -0.055 114.471 114.554 -0.047 0.000 2.874 110 T HA 0.379 4.730 4.350 0.002 0.000 0.281 110 T C 1.146 175.783 174.700 -0.105 0.000 0.994 110 T CA -0.712 61.343 62.100 -0.075 0.000 1.015 110 T CB 0.629 69.439 68.868 -0.097 0.000 1.028 110 T HN 0.597 nan 8.240 nan 0.000 0.523 111 L N 0.694 121.850 121.223 -0.111 0.000 2.043 111 L HA -0.113 4.228 4.340 0.002 0.000 0.212 111 L C 2.663 179.408 176.870 -0.209 0.000 1.075 111 L CA 1.844 56.585 54.840 -0.164 0.000 0.752 111 L CB -0.997 40.944 42.059 -0.197 0.000 0.891 111 L HN 0.656 nan 8.230 nan 0.000 0.432 112 Q N -0.005 119.678 119.800 -0.195 0.000 2.124 112 Q HA -0.215 4.126 4.340 0.002 0.000 0.202 112 Q C 2.180 178.016 176.000 -0.274 0.000 0.977 112 Q CA 1.975 57.655 55.803 -0.205 0.000 0.850 112 Q CB -0.242 28.399 28.738 -0.161 0.000 0.901 112 Q HN 0.699 nan 8.270 nan 0.000 0.429 113 E N 0.205 120.200 120.200 -0.342 0.000 2.106 113 E HA -0.187 4.165 4.350 0.002 0.000 0.192 113 E C 2.109 178.285 176.600 -0.707 0.000 0.984 113 E CA 0.770 56.777 56.400 -0.655 0.000 0.806 113 E CB -0.019 29.240 29.700 -0.736 0.000 0.750 113 E HN 0.420 nan 8.360 nan 0.000 0.458 114 Q N 0.432 120.062 119.800 -0.284 0.000 2.079 114 Q HA -0.113 4.228 4.340 0.002 0.000 0.200 114 Q C 2.258 178.239 176.000 -0.031 0.000 0.974 114 Q CA 1.006 56.812 55.803 0.004 0.000 0.840 114 Q CB -0.029 28.722 28.738 0.021 0.000 0.898 114 Q HN 0.316 nan 8.270 nan 0.000 0.430 115 I N 0.200 120.698 120.570 -0.119 0.000 2.286 115 I HA -0.220 3.951 4.170 0.002 0.000 0.248 115 I C 2.280 178.360 176.117 -0.062 0.000 1.115 115 I CA 1.106 62.363 61.300 -0.073 0.000 1.392 115 I CB -0.589 37.343 38.000 -0.113 0.000 1.065 115 I HN 0.300 nan 8.210 nan 0.000 0.418 116 G N 0.517 109.214 108.800 -0.171 0.000 2.446 116 G HA2 -0.231 3.731 3.960 0.002 0.000 0.217 116 G HA3 -0.231 3.731 3.960 0.002 0.000 0.217 116 G C 1.357 176.219 174.900 -0.062 0.000 1.168 116 G CA 0.368 45.364 45.100 -0.173 0.000 0.771 116 G HN 0.306 nan 8.290 nan 0.000 0.551 117 W N 0.612 121.919 121.300 0.012 0.000 2.355 117 W HA 0.044 4.705 4.660 0.002 0.000 0.309 117 W C 2.765 179.302 176.519 0.029 0.000 1.206 117 W CA 0.849 58.199 57.345 0.009 0.000 1.284 117 W CB -0.925 28.509 29.460 -0.044 0.000 1.145 117 W HN 0.233 nan 8.180 nan 0.000 0.502 118 M N -0.145 119.593 119.600 0.231 0.000 2.374 118 M HA -0.110 4.372 4.480 0.002 0.000 0.264 118 M C 1.558 177.923 176.300 0.108 0.000 1.067 118 M CA 2.074 57.456 55.300 0.136 0.000 1.103 118 M CB -0.504 32.149 32.600 0.088 0.000 1.402 118 M HN -0.077 nan 8.290 nan 0.000 0.444 119 T N -4.334 110.282 114.554 0.103 0.000 3.085 119 T HA 0.124 4.476 4.350 0.002 0.000 0.264 119 T C 0.489 175.231 174.700 0.071 0.000 1.019 119 T CA -0.446 61.693 62.100 0.065 0.000 0.910 119 T CB -0.195 68.689 68.868 0.026 0.000 1.059 119 T HN 0.268 nan 8.240 nan 0.000 0.542 120 H N 2.047 121.148 119.070 0.051 0.000 2.660 120 H HA 0.387 4.944 4.556 0.002 0.000 0.374 120 H C -0.730 174.627 175.328 0.049 0.000 1.291 120 H CA 0.260 56.338 56.048 0.050 0.000 1.437 120 H CB 0.760 30.574 29.762 0.086 0.000 1.509 120 H HN 0.211 nan 8.280 nan 0.000 0.614 121 N N 3.142 121.752 118.700 -0.150 0.000 2.524 121 N HA 0.235 4.977 4.740 0.002 0.000 0.261 121 N C -2.526 173.152 175.510 0.280 0.000 0.998 121 N CA -1.221 51.876 53.050 0.078 0.000 0.915 121 N CB 1.298 39.746 38.487 -0.064 0.000 1.187 121 N HN 0.417 nan 8.380 nan 0.000 0.507 122 P HA 0.363 nan 4.420 nan 0.000 0.279 122 P C -2.897 174.539 177.300 0.227 0.000 1.252 122 P CA -1.423 61.783 63.100 0.176 0.000 0.811 122 P CB 0.548 32.317 31.700 0.115 0.000 1.035 123 P HA 0.213 nan 4.420 nan 0.000 0.272 123 P C -0.609 176.765 177.300 0.124 0.000 1.223 123 P CA 0.019 63.215 63.100 0.160 0.000 0.784 123 P CB 0.484 32.248 31.700 0.107 0.000 0.923 124 I N 4.485 125.134 120.570 0.133 0.000 2.359 124 I HA 0.246 4.418 4.170 0.002 0.000 0.284 124 I C -1.983 174.149 176.117 0.024 0.000 1.018 124 I CA -2.324 59.005 61.300 0.048 0.000 1.173 124 I CB 1.518 39.490 38.000 -0.047 0.000 1.326 124 I HN 0.134 nan 8.210 nan 0.000 0.462 125 P HA 0.053 nan 4.420 nan 0.000 0.225 125 P C 1.134 178.364 177.300 -0.117 0.000 1.813 125 P CA -0.149 62.936 63.100 -0.025 0.000 1.013 125 P CB 0.124 31.816 31.700 -0.013 0.000 1.961 126 V N -0.263 119.564 119.914 -0.146 0.000 2.626 126 V HA -0.065 4.056 4.120 0.002 0.000 0.252 126 V C 2.208 178.171 176.094 -0.217 0.000 1.067 126 V CA 2.039 64.165 62.300 -0.290 0.000 1.081 126 V CB -1.890 29.784 31.823 -0.249 0.000 0.686 126 V HN 0.275 nan 8.190 nan 0.000 0.468 127 G N 0.115 108.860 108.800 -0.093 0.000 2.421 127 G HA2 -0.211 3.751 3.960 0.002 0.000 0.216 127 G HA3 -0.211 3.751 3.960 0.002 0.000 0.216 127 G C 1.441 176.281 174.900 -0.100 0.000 1.171 127 G CA 0.958 46.025 45.100 -0.055 0.000 0.775 127 G HN 0.594 nan 8.290 nan 0.000 0.543 128 E N -0.035 120.100 120.200 -0.110 0.000 2.072 128 E HA -0.046 4.305 4.350 0.002 0.000 0.191 128 E C 2.538 179.027 176.600 -0.185 0.000 0.985 128 E CA 0.553 56.886 56.400 -0.110 0.000 0.801 128 E CB -0.139 29.519 29.700 -0.069 0.000 0.750 128 E HN 0.484 nan 8.360 nan 0.000 0.452 129 I N 0.321 120.718 120.570 -0.288 0.000 2.127 129 I HA -0.303 3.869 4.170 0.002 0.000 0.241 129 I C 2.439 178.039 176.117 -0.862 0.000 1.075 129 I CA 1.175 62.161 61.300 -0.524 0.000 1.334 129 I CB -0.322 37.292 38.000 -0.643 0.000 1.040 129 I HN 0.184 nan 8.210 nan 0.000 0.405 130 Y N 1.837 121.595 120.300 -0.904 0.000 2.293 130 Y HA -0.224 4.328 4.550 0.002 0.000 0.291 130 Y C 2.479 178.163 175.900 -0.361 0.000 1.137 130 Y CA 1.427 59.039 58.100 -0.813 0.000 1.202 130 Y CB -0.391 37.784 38.460 -0.476 0.000 0.990 130 Y HN 0.060 nan 8.280 nan 0.000 0.537 131 K N 0.049 120.308 120.400 -0.235 0.000 2.103 131 K HA -0.140 4.181 4.320 0.002 0.000 0.204 131 K C 2.263 178.817 176.600 -0.077 0.000 1.052 131 K CA 0.908 57.105 56.287 -0.151 0.000 0.945 131 K CB -0.056 32.398 32.500 -0.076 0.000 0.722 131 K HN 0.249 nan 8.250 nan 0.000 0.443 132 R N -0.254 120.200 120.500 -0.077 0.000 2.096 132 R HA -0.173 4.168 4.340 0.002 0.000 0.240 132 R C 2.117 178.523 176.300 0.176 0.000 1.139 132 R CA 1.962 58.086 56.100 0.040 0.000 0.952 132 R CB -0.313 30.028 30.300 0.070 0.000 0.854 132 R HN 0.345 nan 8.270 nan 0.000 0.436 133 W N 0.772 122.070 121.300 -0.004 0.000 2.358 133 W HA -0.058 4.603 4.660 0.002 0.000 0.303 133 W C 2.031 178.501 176.519 -0.082 0.000 1.208 133 W CA 0.274 57.619 57.345 -0.001 0.000 1.274 133 W CB -0.997 28.516 29.460 0.088 0.000 1.138 133 W HN 0.070 nan 8.180 nan 0.000 0.515 134 I N -0.057 120.522 120.570 0.015 0.000 2.163 134 I HA -0.322 3.849 4.170 0.002 0.000 0.243 134 I C 2.294 178.311 176.117 -0.167 0.000 1.085 134 I CA 1.494 62.682 61.300 -0.185 0.000 1.347 134 I CB -0.694 37.059 38.000 -0.411 0.000 1.044 134 I HN -0.180 nan 8.210 nan 0.000 0.408 135 I N 0.295 120.811 120.570 -0.090 0.000 2.361 135 I HA -0.300 3.872 4.170 0.002 0.000 0.251 135 I C 2.411 178.521 176.117 -0.012 0.000 1.133 135 I CA 1.360 62.631 61.300 -0.048 0.000 1.413 135 I CB -0.160 37.854 38.000 0.024 0.000 1.073 135 I HN 0.216 nan 8.210 nan 0.000 0.424 136 L N -0.016 121.225 121.223 0.030 0.000 2.093 136 L HA -0.115 4.227 4.340 0.002 0.000 0.208 136 L C 2.615 179.485 176.870 0.001 0.000 1.085 136 L CA 1.461 56.323 54.840 0.037 0.000 0.755 136 L CB -0.930 41.172 42.059 0.071 0.000 0.904 136 L HN 0.306 nan 8.230 nan 0.000 0.435 137 G N -0.011 108.778 108.800 -0.019 0.000 2.421 137 G HA2 -0.229 3.733 3.960 0.002 0.000 0.216 137 G HA3 -0.229 3.733 3.960 0.002 0.000 0.216 137 G C 1.593 176.444 174.900 -0.082 0.000 1.171 137 G CA 0.586 45.655 45.100 -0.053 0.000 0.775 137 G HN 0.227 nan 8.290 nan 0.000 0.543 138 L N 0.500 121.658 121.223 -0.110 0.000 2.013 138 L HA -0.176 4.165 4.340 0.002 0.000 0.212 138 L C 2.770 179.624 176.870 -0.027 0.000 1.073 138 L CA 1.213 55.997 54.840 -0.093 0.000 0.753 138 L CB -0.557 41.442 42.059 -0.100 0.000 0.890 138 L HN 0.203 nan 8.230 nan 0.000 0.432 139 N N 0.226 118.921 118.700 -0.008 0.000 2.137 139 N HA -0.253 4.489 4.740 0.002 0.000 0.190 139 N C 1.869 177.389 175.510 0.017 0.000 1.017 139 N CA 1.589 54.649 53.050 0.016 0.000 0.859 139 N CB -0.090 38.408 38.487 0.020 0.000 1.002 139 N HN 0.379 nan 8.380 nan 0.000 0.428 140 K N 1.320 121.720 120.400 0.000 0.000 2.062 140 K HA -0.020 4.302 4.320 0.002 0.000 0.205 140 K C 2.171 178.779 176.600 0.012 0.000 1.051 140 K CA 0.724 57.013 56.287 0.002 0.000 0.941 140 K CB -0.004 32.489 32.500 -0.012 0.000 0.719 140 K HN 0.253 nan 8.250 nan 0.000 0.440 141 I N -0.957 119.607 120.570 -0.010 0.000 2.876 141 I HA -0.061 4.111 4.170 0.002 0.000 0.264 141 I C 1.773 177.973 176.117 0.138 0.000 1.204 141 I CA 0.551 61.858 61.300 0.012 0.000 1.485 141 I CB -0.254 37.667 38.000 -0.132 0.000 1.103 141 I HN -0.050 nan 8.210 nan 0.000 0.446 142 V N -0.013 119.970 119.914 0.115 0.000 2.759 142 V HA -0.108 4.014 4.120 0.002 0.000 0.256 142 V C 2.512 178.727 176.094 0.201 0.000 1.080 142 V CA 1.200 63.617 62.300 0.195 0.000 1.101 142 V CB -1.210 30.692 31.823 0.131 0.000 0.698 142 V HN 0.407 nan 8.190 nan 0.000 0.477 143 R N 0.002 120.576 120.500 0.124 0.000 2.200 143 R HA 0.019 4.361 4.340 0.002 0.000 0.234 143 R C 2.082 178.423 176.300 0.067 0.000 1.127 143 R CA 1.954 58.104 56.100 0.083 0.000 0.989 143 R CB -0.422 29.906 30.300 0.047 0.000 0.869 143 R HN 0.531 nan 8.270 nan 0.000 0.459 144 M N -1.169 118.478 119.600 0.079 0.000 2.561 144 M HA 0.009 4.490 4.480 0.002 0.000 0.238 144 M C 0.343 176.475 176.300 -0.279 0.000 1.131 144 M CA 0.976 56.213 55.300 -0.105 0.000 1.046 144 M CB 0.516 33.010 32.600 -0.177 0.000 1.532 144 M HN 0.091 nan 8.290 nan 0.000 0.497 145 Y N -1.150 119.186 120.300 0.060 0.000 2.500 145 Y HA 0.392 4.943 4.550 0.002 0.000 0.246 145 Y C 0.951 176.878 175.900 0.045 0.000 1.146 145 Y CA -0.219 57.920 58.100 0.065 0.000 1.230 145 Y CB 0.599 39.115 38.460 0.093 0.000 1.214 145 Y HN 0.202 nan 8.280 nan 0.000 0.526 146 S N 0.000 115.786 115.700 0.144 0.000 2.498 146 S HA 0.000 4.471 4.470 0.002 0.000 0.327 146 S CA 0.000 58.253 58.200 0.088 0.000 1.107 146 S CB 0.000 63.232 63.200 0.053 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517