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 2mgc_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKLGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.004 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 1.622 121.527 119.914 -0.015 0.000 2.623 1 V HA 0.518 4.637 4.120 -0.001 0.000 0.304 1 V C -0.891 175.175 176.094 -0.047 0.000 1.054 1 V CA -0.626 61.673 62.300 -0.001 0.000 0.882 1 V CB 1.844 33.677 31.823 0.017 0.000 1.002 1 V HN 0.704 nan 8.190 nan 0.000 0.424 2 L N 3.840 125.007 121.223 -0.093 0.000 2.397 2 L HA 0.485 4.824 4.340 -0.001 0.000 0.271 2 L C 1.004 177.823 176.870 -0.085 0.000 1.148 2 L CA 0.798 55.461 54.840 -0.295 0.000 0.825 2 L CB 1.536 42.978 42.059 -1.028 0.000 1.117 2 L HN 0.937 nan 8.230 nan 0.000 0.456 3 S N 0.906 116.546 115.700 -0.099 0.000 2.614 3 S HA 0.157 4.627 4.470 -0.001 0.000 0.265 3 S C 0.972 175.634 174.600 0.103 0.000 1.303 3 S CA -0.337 57.875 58.200 0.019 0.000 1.000 3 S CB 1.008 64.202 63.200 -0.010 0.000 0.935 3 S HN 0.640 nan 8.310 nan 0.000 0.551 4 E N 1.735 122.039 120.200 0.174 0.000 2.110 4 E HA -0.024 4.325 4.350 -0.001 0.000 0.193 4 E C 2.023 178.719 176.600 0.161 0.000 0.988 4 E CA 1.904 58.443 56.400 0.232 0.000 0.804 4 E CB -1.154 28.634 29.700 0.147 0.000 0.745 4 E HN 0.864 nan 8.360 nan 0.000 0.458 5 G N 0.046 108.892 108.800 0.076 0.000 2.432 5 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 5 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 5 G C 1.401 176.315 174.900 0.022 0.000 1.135 5 G CA 0.851 45.977 45.100 0.043 0.000 0.767 5 G HN 0.358 nan 8.290 nan 0.000 0.550 6 E N -0.295 119.883 120.200 -0.037 0.000 2.028 6 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 6 E C 2.216 178.751 176.600 -0.108 0.000 0.988 6 E CA 0.816 57.134 56.400 -0.137 0.000 0.799 6 E CB -0.231 29.298 29.700 -0.285 0.000 0.755 6 E HN 0.686 nan 8.360 nan 0.000 0.447 7 W N 1.730 123.043 121.300 0.021 0.000 2.321 7 W HA -0.221 4.438 4.660 -0.001 0.000 0.306 7 W C 2.488 179.033 176.519 0.043 0.000 1.217 7 W CA 0.916 58.276 57.345 0.025 0.000 1.257 7 W CB -0.151 29.321 29.460 0.019 0.000 1.145 7 W HN 0.143 nan 8.180 nan 0.000 0.509 8 Q N 0.090 120.044 119.800 0.257 0.000 2.084 8 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 8 Q C 2.224 178.332 176.000 0.180 0.000 0.978 8 Q CA 1.554 57.468 55.803 0.185 0.000 0.844 8 Q CB -0.677 28.130 28.738 0.116 0.000 0.898 8 Q HN 0.414 nan 8.270 nan 0.000 0.426 9 L N -0.064 121.237 121.223 0.130 0.000 2.042 9 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 9 L C 2.365 179.355 176.870 0.200 0.000 1.076 9 L CA 0.800 55.722 54.840 0.137 0.000 0.749 9 L CB -0.484 41.607 42.059 0.054 0.000 0.893 9 L HN 0.107 nan 8.230 nan 0.000 0.432 10 V N 0.128 120.153 119.914 0.186 0.000 2.237 10 V HA -0.288 3.831 4.120 -0.001 0.000 0.245 10 V C 2.302 178.561 176.094 0.276 0.000 1.046 10 V CA 1.758 64.194 62.300 0.227 0.000 1.007 10 V CB -0.395 31.551 31.823 0.205 0.000 0.638 10 V HN 0.349 nan 8.190 nan 0.000 0.445 11 L N -0.645 120.742 121.223 0.274 0.000 2.275 11 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 11 L C 2.505 179.518 176.870 0.239 0.000 1.119 11 L CA 1.380 56.372 54.840 0.253 0.000 0.790 11 L CB -0.746 41.431 42.059 0.197 0.000 0.919 11 L HN 0.466 nan 8.230 nan 0.000 0.443 12 H N -0.448 118.708 119.070 0.143 0.000 2.326 12 H HA -0.145 4.410 4.556 -0.002 0.000 0.301 12 H C 2.134 177.504 175.328 0.069 0.000 1.081 12 H CA 1.869 57.974 56.048 0.094 0.000 1.334 12 H CB 0.002 29.812 29.762 0.080 0.000 1.385 12 H HN 0.036 nan 8.280 nan 0.000 0.504 13 V N 0.375 120.305 119.914 0.028 0.000 2.548 13 V HA -0.148 3.971 4.120 -0.001 0.000 0.249 13 V C 2.127 178.115 176.094 -0.176 0.000 1.055 13 V CA 1.605 63.834 62.300 -0.118 0.000 1.065 13 V CB -0.574 31.314 31.823 0.108 0.000 0.681 13 V HN 0.691 nan 8.190 nan 0.000 0.462 14 W N 0.626 121.836 121.300 -0.151 0.000 2.363 14 W HA -0.210 4.449 4.660 -0.001 0.000 0.296 14 W C 2.310 178.704 176.519 -0.208 0.000 1.212 14 W CA 1.867 59.110 57.345 -0.169 0.000 1.260 14 W CB -0.347 29.070 29.460 -0.072 0.000 1.131 14 W HN 0.413 nan 8.180 nan 0.000 0.530 15 A N 0.829 123.595 122.820 -0.090 0.000 1.978 15 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 15 A C 1.947 179.359 177.584 -0.286 0.000 1.170 15 A CA 1.809 53.756 52.037 -0.151 0.000 0.636 15 A CB -0.553 18.394 19.000 -0.088 0.000 0.810 15 A HN 0.097 nan 8.150 nan 0.000 0.448 16 K N -0.369 119.787 120.400 -0.407 0.000 2.031 16 K HA 0.014 4.333 4.320 -0.001 0.000 0.205 16 K C 1.987 178.283 176.600 -0.507 0.000 1.049 16 K CA 1.175 57.200 56.287 -0.436 0.000 0.939 16 K CB -1.291 30.831 32.500 -0.629 0.000 0.717 16 K HN 0.313 nan 8.250 nan 0.000 0.438 17 V N 2.294 121.704 119.914 -0.841 0.000 2.282 17 V HA -0.245 3.874 4.120 -0.001 0.000 0.249 17 V C 1.999 177.570 176.094 -0.873 0.000 1.057 17 V CA 1.851 63.386 62.300 -1.276 0.000 1.032 17 V CB -0.502 30.371 31.823 -1.583 0.000 0.645 17 V HN 0.410 nan 8.190 nan 0.000 0.447 18 E N -0.101 119.693 120.200 -0.677 0.000 2.401 18 E HA -0.120 4.229 4.350 -0.001 0.000 0.199 18 E C 2.106 178.583 176.600 -0.205 0.000 1.023 18 E CA 0.851 57.023 56.400 -0.380 0.000 0.859 18 E CB -0.215 29.329 29.700 -0.259 0.000 0.780 18 E HN 0.648 nan 8.360 nan 0.000 0.523 19 A N 1.242 123.955 122.820 -0.179 0.000 2.067 19 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 19 A C 0.929 178.496 177.584 -0.029 0.000 1.156 19 A CA 0.838 52.831 52.037 -0.074 0.000 0.683 19 A CB 0.350 19.327 19.000 -0.039 0.000 0.808 19 A HN 0.090 nan 8.150 nan 0.000 0.455 20 D N -1.218 119.176 120.400 -0.010 0.000 2.714 20 D HA 0.308 4.947 4.640 -0.001 0.000 0.264 20 D C 0.643 176.997 176.300 0.090 0.000 1.231 20 D CA -0.238 53.798 54.000 0.060 0.000 0.802 20 D CB 0.388 41.242 40.800 0.090 0.000 1.319 20 D HN -0.124 nan 8.370 nan 0.000 0.528 21 V N 1.609 121.510 119.914 -0.021 0.000 2.343 21 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 21 V C 2.590 178.691 176.094 0.010 0.000 1.051 21 V CA 2.114 64.385 62.300 -0.049 0.000 1.036 21 V CB -0.689 31.095 31.823 -0.065 0.000 0.654 21 V HN 0.557 nan 8.190 nan 0.000 0.451 22 A N 0.638 123.463 122.820 0.008 0.000 1.933 22 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 22 A C 2.404 179.981 177.584 -0.011 0.000 1.175 22 A CA 1.910 53.946 52.037 -0.001 0.000 0.628 22 A CB -1.145 17.852 19.000 -0.005 0.000 0.814 22 A HN 0.527 nan 8.150 nan 0.000 0.444 23 G N -1.396 107.398 108.800 -0.009 0.000 2.408 23 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 23 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 23 G C 1.375 176.214 174.900 -0.101 0.000 1.150 23 G CA 1.215 46.273 45.100 -0.069 0.000 0.776 23 G HN 0.686 nan 8.290 nan 0.000 0.542 24 H N 0.048 119.056 119.070 -0.102 0.000 2.395 24 H HA 0.080 4.635 4.556 -0.002 0.000 0.299 24 H C 2.807 178.073 175.328 -0.104 0.000 1.070 24 H CA 1.173 57.152 56.048 -0.114 0.000 1.356 24 H CB -0.224 29.438 29.762 -0.167 0.000 1.401 24 H HN 0.344 nan 8.280 nan 0.000 0.524 25 G N 0.013 108.834 108.800 0.034 0.000 2.418 25 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 25 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 25 G C 1.584 176.438 174.900 -0.078 0.000 1.158 25 G CA 0.685 45.773 45.100 -0.020 0.000 0.771 25 G HN 0.379 nan 8.290 nan 0.000 0.545 26 Q N -0.132 119.621 119.800 -0.079 0.000 2.020 26 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 26 Q C 2.256 178.183 176.000 -0.122 0.000 0.982 26 Q CA 1.626 57.365 55.803 -0.108 0.000 0.838 26 Q CB -0.049 28.635 28.738 -0.089 0.000 0.899 26 Q HN 0.325 nan 8.270 nan 0.000 0.423 27 D N 0.138 120.472 120.400 -0.109 0.000 2.104 27 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 27 D C 1.807 178.043 176.300 -0.106 0.000 0.994 27 D CA 1.077 55.014 54.000 -0.106 0.000 0.830 27 D CB -0.187 40.541 40.800 -0.121 0.000 0.959 27 D HN 0.288 nan 8.370 nan 0.000 0.452 28 I N 0.361 120.874 120.570 -0.095 0.000 2.142 28 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 28 I C 2.485 178.468 176.117 -0.224 0.000 1.078 28 I CA 0.732 61.972 61.300 -0.101 0.000 1.343 28 I CB -0.146 37.831 38.000 -0.039 0.000 1.046 28 I HN -0.009 nan 8.210 nan 0.000 0.405 29 L N 0.278 121.314 121.223 -0.312 0.000 2.046 29 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 29 L C 2.523 178.935 176.870 -0.764 0.000 1.077 29 L CA 1.506 55.953 54.840 -0.655 0.000 0.747 29 L CB -0.402 41.308 42.059 -0.581 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 I N -0.626 119.728 120.570 -0.360 0.000 2.226 30 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 30 I C 2.788 178.813 176.117 -0.153 0.000 1.100 30 I CA 0.924 62.129 61.300 -0.157 0.000 1.374 30 I CB -0.284 37.660 38.000 -0.093 0.000 1.057 30 I HN 0.244 nan 8.210 nan 0.000 0.413 31 R N 1.602 121.992 120.500 -0.182 0.000 2.080 31 R HA -0.221 4.118 4.340 -0.001 0.000 0.236 31 R C 2.210 178.404 176.300 -0.176 0.000 1.137 31 R CA 1.794 57.787 56.100 -0.178 0.000 0.943 31 R CB -1.055 29.146 30.300 -0.164 0.000 0.846 31 R HN 0.263 nan 8.270 nan 0.000 0.431 32 L N -0.181 120.911 121.223 -0.220 0.000 2.013 32 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 32 L C 1.946 178.786 176.870 -0.049 0.000 1.073 32 L CA 1.896 56.642 54.840 -0.157 0.000 0.753 32 L CB -0.684 41.192 42.059 -0.305 0.000 0.890 32 L HN 0.193 nan 8.230 nan 0.000 0.432 33 F N 0.046 119.940 119.950 -0.093 0.000 2.234 33 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 33 F C 2.437 178.164 175.800 -0.120 0.000 1.087 33 F CA 1.128 59.066 58.000 -0.103 0.000 1.340 33 F CB -0.903 38.015 39.000 -0.136 0.000 1.031 33 F HN 0.140 nan 8.300 nan 0.000 0.500 34 K N -0.734 119.683 120.400 0.029 0.000 2.137 34 K HA -0.006 4.313 4.320 -0.001 0.000 0.202 34 K C 2.274 178.783 176.600 -0.152 0.000 1.052 34 K CA 1.021 57.274 56.287 -0.057 0.000 0.961 34 K CB -0.125 32.327 32.500 -0.081 0.000 0.741 34 K HN 0.034 nan 8.250 nan 0.000 0.452 35 S N -0.259 115.301 115.700 -0.234 0.000 2.377 35 S HA -0.020 4.449 4.470 -0.001 0.000 0.223 35 S C 0.405 174.548 174.600 -0.762 0.000 1.030 35 S CA 0.704 58.618 58.200 -0.476 0.000 0.970 35 S CB 0.060 62.964 63.200 -0.494 0.000 0.830 35 S HN 0.305 nan 8.310 nan 0.000 0.473 36 H N -0.286 118.644 119.070 -0.234 0.000 2.380 36 H HA 0.257 4.812 4.556 -0.001 0.000 0.231 36 H C -2.359 172.896 175.328 -0.122 0.000 1.415 36 H CA -1.597 54.267 56.048 -0.306 0.000 1.433 36 H CB 0.750 30.100 29.762 -0.688 0.000 1.544 36 H HN 0.182 nan 8.280 nan 0.000 0.503 37 P HA -0.235 nan 4.420 nan 0.000 0.217 37 P C 1.786 179.111 177.300 0.042 0.000 1.148 37 P CA 1.317 64.427 63.100 0.017 0.000 0.834 37 P CB 0.388 32.077 31.700 -0.017 0.000 0.783 38 E N -0.066 120.165 120.200 0.051 0.000 2.209 38 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 38 E C 1.488 178.135 176.600 0.078 0.000 0.993 38 E CA 2.106 58.561 56.400 0.092 0.000 0.819 38 E CB -1.786 28.010 29.700 0.159 0.000 0.745 38 E HN 0.362 nan 8.360 nan 0.000 0.477 39 T N -0.144 114.408 114.554 -0.002 0.000 2.821 39 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 39 T C 1.975 176.896 174.700 0.370 0.000 1.046 39 T CA 1.019 63.150 62.100 0.051 0.000 1.139 39 T CB -0.446 68.462 68.868 0.066 0.000 0.871 39 T HN 0.127 nan 8.240 nan 0.000 0.454 40 L N 1.575 122.925 121.223 0.212 0.000 2.187 40 L HA -0.017 4.322 4.340 -0.001 0.000 0.213 40 L C 2.334 179.310 176.870 0.176 0.000 1.100 40 L CA 1.674 56.487 54.840 -0.045 0.000 0.765 40 L CB -0.867 40.948 42.059 -0.407 0.000 0.904 40 L HN 0.165 nan 8.230 nan 0.000 0.437 41 E N -0.186 120.111 120.200 0.162 0.000 2.265 41 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 41 E C 1.940 178.637 176.600 0.161 0.000 0.996 41 E CA 0.632 57.119 56.400 0.145 0.000 0.832 41 E CB -0.172 29.610 29.700 0.136 0.000 0.756 41 E HN 0.508 nan 8.360 nan 0.000 0.491 42 K N 0.069 120.590 120.400 0.200 0.000 2.288 42 K HA -0.000 4.319 4.320 -0.001 0.000 0.201 42 K C 0.307 176.818 176.600 -0.148 0.000 1.048 42 K CA 0.198 56.492 56.287 0.013 0.000 0.956 42 K CB -0.085 32.394 32.500 -0.035 0.000 0.746 42 K HN 0.083 nan 8.250 nan 0.000 0.461 43 F N 2.065 122.084 119.950 0.116 0.000 2.368 43 F HA 0.120 4.646 4.527 -0.002 0.000 0.362 43 F C 1.131 176.960 175.800 0.047 0.000 1.137 43 F CA -0.736 57.340 58.000 0.127 0.000 1.161 43 F CB 0.678 39.864 39.000 0.311 0.000 1.265 43 F HN -0.145 nan 8.300 nan 0.000 0.530 44 D N 1.590 122.043 120.400 0.089 0.000 2.144 44 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 44 D C 2.098 178.380 176.300 -0.030 0.000 0.984 44 D CA 1.338 55.356 54.000 0.031 0.000 0.834 44 D CB 0.012 40.809 40.800 -0.006 0.000 0.955 44 D HN 0.488 nan 8.370 nan 0.000 0.465 45 R N -0.932 119.465 120.500 -0.171 0.000 2.189 45 R HA 0.007 4.346 4.340 -0.001 0.000 0.218 45 R C 0.993 176.932 176.300 -0.602 0.000 1.074 45 R CA 0.677 56.477 56.100 -0.500 0.000 0.991 45 R CB 0.063 29.775 30.300 -0.980 0.000 0.883 45 R HN 0.207 nan 8.270 nan 0.000 0.457 46 F N -1.268 118.806 119.950 0.207 0.000 2.746 46 F HA 0.272 4.797 4.527 -0.002 0.000 0.320 46 F C 1.570 177.297 175.800 -0.122 0.000 1.097 46 F CA -0.641 57.373 58.000 0.022 0.000 1.195 46 F CB 0.216 39.137 39.000 -0.131 0.000 1.056 46 F HN -0.253 nan 8.300 nan 0.000 0.562 47 K N 1.040 121.533 120.400 0.156 0.000 2.144 47 K HA -0.259 4.060 4.320 -0.001 0.000 0.209 47 K C 2.104 178.715 176.600 0.019 0.000 1.047 47 K CA 2.258 58.592 56.287 0.078 0.000 0.927 47 K CB -0.286 32.284 32.500 0.117 0.000 0.716 47 K HN 0.468 nan 8.250 nan 0.000 0.454 48 H N -0.386 118.681 119.070 -0.004 0.000 2.548 48 H HA 0.055 4.610 4.556 -0.001 0.000 0.268 48 H C 0.146 175.470 175.328 -0.006 0.000 0.975 48 H CA -0.001 56.043 56.048 -0.007 0.000 1.195 48 H CB -0.672 29.086 29.762 -0.006 0.000 1.397 48 H HN 0.116 nan 8.280 nan 0.000 0.572 49 L N 2.173 123.016 121.223 -0.633 0.000 2.477 49 L HA 0.031 4.370 4.340 -0.001 0.000 0.272 49 L C 1.190 177.945 176.870 -0.192 0.000 1.157 49 L CA 0.154 54.759 54.840 -0.391 0.000 0.889 49 L CB 0.770 42.619 42.059 -0.351 0.000 1.158 49 L HN 0.146 nan 8.230 nan 0.000 0.473 50 K N 1.076 121.411 120.400 -0.109 0.000 2.242 50 K HA 0.074 4.393 4.320 -0.001 0.000 0.200 50 K C 0.706 177.271 176.600 -0.057 0.000 1.050 50 K CA 0.631 56.878 56.287 -0.066 0.000 0.981 50 K CB 0.390 32.871 32.500 -0.031 0.000 0.795 50 K HN 0.785 nan 8.250 nan 0.000 0.477 51 T N -2.544 111.978 114.554 -0.054 0.000 2.888 51 T HA 0.197 4.546 4.350 -0.001 0.000 0.288 51 T C 0.815 175.491 174.700 -0.041 0.000 1.063 51 T CA -0.899 61.176 62.100 -0.041 0.000 1.010 51 T CB 2.258 71.109 68.868 -0.028 0.000 1.214 51 T HN 0.060 nan 8.240 nan 0.000 0.533 52 E N 0.221 120.402 120.200 -0.033 0.000 2.110 52 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 52 E C 2.190 178.772 176.600 -0.030 0.000 0.988 52 E CA 1.256 57.638 56.400 -0.030 0.000 0.804 52 E CB -0.512 29.170 29.700 -0.031 0.000 0.745 52 E HN 0.745 nan 8.360 nan 0.000 0.458 53 A N 1.042 123.846 122.820 -0.027 0.000 1.933 53 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 53 A C 1.894 179.466 177.584 -0.020 0.000 1.175 53 A CA 1.582 53.605 52.037 -0.022 0.000 0.628 53 A CB -0.432 18.558 19.000 -0.018 0.000 0.814 53 A HN 0.329 nan 8.150 nan 0.000 0.444 54 E N -0.783 119.403 120.200 -0.022 0.000 2.150 54 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 54 E C 2.017 178.601 176.600 -0.026 0.000 0.985 54 E CA 1.113 57.502 56.400 -0.018 0.000 0.814 54 E CB -0.232 29.451 29.700 -0.028 0.000 0.752 54 E HN 0.663 nan 8.360 nan 0.000 0.466 55 M N 0.569 120.144 119.600 -0.041 0.000 2.099 55 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 55 M C 2.138 178.411 176.300 -0.045 0.000 1.067 55 M CA 1.452 56.723 55.300 -0.048 0.000 1.124 55 M CB -0.068 32.516 32.600 -0.027 0.000 1.353 55 M HN -0.081 nan 8.290 nan 0.000 0.410 56 K N 0.187 120.564 120.400 -0.038 0.000 2.097 56 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 56 K C 1.851 178.436 176.600 -0.026 0.000 1.049 56 K CA 1.456 57.720 56.287 -0.038 0.000 0.933 56 K CB -0.214 32.264 32.500 -0.036 0.000 0.717 56 K HN 0.296 nan 8.250 nan 0.000 0.442 57 A N 0.858 123.671 122.820 -0.013 0.000 2.206 57 A HA -0.012 4.307 4.320 -0.001 0.000 0.211 57 A C 1.039 178.634 177.584 0.020 0.000 1.158 57 A CA 0.194 52.233 52.037 0.003 0.000 0.761 57 A CB 0.002 19.007 19.000 0.010 0.000 0.801 57 A HN 0.155 nan 8.150 nan 0.000 0.473 58 S N 0.175 115.888 115.700 0.021 0.000 2.465 58 S HA 0.174 4.643 4.470 -0.001 0.000 0.280 58 S C 1.064 175.696 174.600 0.052 0.000 1.232 58 S CA 0.080 58.317 58.200 0.060 0.000 1.066 58 S CB 0.666 63.907 63.200 0.070 0.000 0.929 58 S HN 0.482 nan 8.310 nan 0.000 0.494 59 E N 4.210 124.457 120.200 0.078 0.000 2.107 59 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 59 E C 0.956 177.611 176.600 0.092 0.000 0.982 59 E CA 1.707 58.146 56.400 0.066 0.000 0.809 59 E CB -0.143 29.594 29.700 0.061 0.000 0.756 59 E HN 0.736 nan 8.360 nan 0.000 0.459 60 D N -0.165 120.340 120.400 0.175 0.000 2.149 60 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 60 D C 1.835 178.253 176.300 0.198 0.000 0.972 60 D CA 0.631 54.798 54.000 0.278 0.000 0.835 60 D CB -0.200 40.854 40.800 0.423 0.000 0.966 60 D HN 0.220 nan 8.370 nan 0.000 0.476 61 L N 1.179 122.374 121.223 -0.046 0.000 2.056 61 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 61 L C 2.105 178.848 176.870 -0.211 0.000 1.078 61 L CA 1.658 56.200 54.840 -0.498 0.000 0.749 61 L CB -0.342 41.385 42.059 -0.554 0.000 0.901 61 L HN -0.152 nan 8.230 nan 0.000 0.433 62 K N -0.476 119.869 120.400 -0.093 0.000 2.063 62 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 62 K C 2.060 178.650 176.600 -0.016 0.000 1.048 62 K CA 1.626 57.881 56.287 -0.052 0.000 0.928 62 K CB -0.041 32.444 32.500 -0.024 0.000 0.713 62 K HN 0.301 nan 8.250 nan 0.000 0.442 63 K N 0.368 120.782 120.400 0.023 0.000 2.097 63 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 63 K C 2.144 178.783 176.600 0.065 0.000 1.050 63 K CA 1.144 57.464 56.287 0.055 0.000 0.938 63 K CB -0.216 32.336 32.500 0.087 0.000 0.718 63 K HN 0.117 nan 8.250 nan 0.000 0.442 64 L N 1.189 122.450 121.223 0.063 0.000 2.017 64 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 64 L C 2.207 179.100 176.870 0.039 0.000 1.073 64 L CA 2.022 56.910 54.840 0.080 0.000 0.745 64 L CB -1.029 41.078 42.059 0.081 0.000 0.894 64 L HN 0.199 nan 8.230 nan 0.000 0.432 65 G N -1.106 107.677 108.800 -0.029 0.000 2.469 65 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 65 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 65 G C 1.543 176.453 174.900 0.017 0.000 1.136 65 G CA 1.159 46.241 45.100 -0.030 0.000 0.759 65 G HN 0.352 nan 8.290 nan 0.000 0.562 66 V N 0.756 120.686 119.914 0.025 0.000 2.307 66 V HA -0.168 3.951 4.120 -0.001 0.000 0.245 66 V C 3.163 179.295 176.094 0.063 0.000 1.045 66 V CA 2.360 64.683 62.300 0.038 0.000 1.024 66 V CB -0.858 30.985 31.823 0.034 0.000 0.651 66 V HN 0.398 nan 8.190 nan 0.000 0.449 67 T N 0.136 114.735 114.554 0.074 0.000 2.652 67 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 67 T C 1.939 176.700 174.700 0.101 0.000 1.039 67 T CA 1.838 63.994 62.100 0.094 0.000 1.153 67 T CB -0.302 68.636 68.868 0.117 0.000 0.863 67 T HN 0.274 nan 8.240 nan 0.000 0.428 68 V N 1.615 121.592 119.914 0.105 0.000 2.261 68 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 68 V C 2.548 178.699 176.094 0.094 0.000 1.047 68 V CA 1.557 63.919 62.300 0.104 0.000 1.015 68 V CB -0.751 31.136 31.823 0.106 0.000 0.642 68 V HN 0.436 nan 8.190 nan 0.000 0.446 69 L N -0.334 120.957 121.223 0.113 0.000 2.083 69 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 69 L C 2.644 179.651 176.870 0.229 0.000 1.083 69 L CA 1.904 56.865 54.840 0.201 0.000 0.752 69 L CB -1.075 41.075 42.059 0.152 0.000 0.899 69 L HN 0.387 nan 8.230 nan 0.000 0.433 70 T N 0.091 114.731 114.554 0.143 0.000 2.746 70 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 70 T C 2.021 176.769 174.700 0.080 0.000 1.039 70 T CA 1.405 63.578 62.100 0.123 0.000 1.142 70 T CB -0.205 68.715 68.868 0.085 0.000 0.866 70 T HN 0.455 nan 8.240 nan 0.000 0.444 71 A N 1.202 124.057 122.820 0.058 0.000 1.898 71 A HA 0.011 4.331 4.320 -0.001 0.000 0.216 71 A C 2.247 179.793 177.584 -0.063 0.000 1.181 71 A CA 1.260 53.306 52.037 0.015 0.000 0.620 71 A CB -0.797 18.224 19.000 0.034 0.000 0.819 71 A HN 0.406 nan 8.150 nan 0.000 0.442 72 L N 0.221 121.384 121.223 -0.100 0.000 2.017 72 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 72 L C 2.403 179.031 176.870 -0.403 0.000 1.073 72 L CA 2.451 57.116 54.840 -0.290 0.000 0.745 72 L CB -1.152 40.750 42.059 -0.262 0.000 0.894 72 L HN 0.299 nan 8.230 nan 0.000 0.432 73 G N -0.950 107.699 108.800 -0.252 0.000 2.446 73 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.217 73 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.217 73 G C 1.619 176.373 174.900 -0.243 0.000 1.168 73 G CA 1.030 45.921 45.100 -0.350 0.000 0.771 73 G HN 0.676 nan 8.290 nan 0.000 0.551 74 A N 0.523 123.279 122.820 -0.106 0.000 1.940 74 A HA 0.011 4.330 4.320 -0.001 0.000 0.219 74 A C 2.426 179.947 177.584 -0.105 0.000 1.176 74 A CA 1.424 53.417 52.037 -0.073 0.000 0.631 74 A CB -0.345 18.641 19.000 -0.023 0.000 0.814 74 A HN 0.406 nan 8.150 nan 0.000 0.446 75 I N -0.493 119.991 120.570 -0.143 0.000 2.163 75 I HA -0.240 3.929 4.170 -0.001 0.000 0.240 75 I C 2.358 178.394 176.117 -0.137 0.000 1.081 75 I CA 1.107 62.340 61.300 -0.111 0.000 1.353 75 I CB -0.290 37.604 38.000 -0.176 0.000 1.054 75 I HN 0.287 nan 8.210 nan 0.000 0.407 76 L N 0.370 121.431 121.223 -0.270 0.000 2.079 76 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 76 L C 2.393 179.097 176.870 -0.277 0.000 1.081 76 L CA 1.471 56.169 54.840 -0.238 0.000 0.752 76 L CB -0.572 41.213 42.059 -0.457 0.000 0.896 76 L HN 0.186 nan 8.230 nan 0.000 0.433 77 K N -0.252 120.000 120.400 -0.246 0.000 2.280 77 K HA -0.118 4.201 4.320 -0.001 0.000 0.202 77 K C 1.792 178.254 176.600 -0.231 0.000 1.047 77 K CA 0.684 56.855 56.287 -0.194 0.000 0.942 77 K CB 0.092 32.525 32.500 -0.112 0.000 0.739 77 K HN 0.092 nan 8.250 nan 0.000 0.457 78 K N 0.898 121.164 120.400 -0.223 0.000 2.486 78 K HA -0.003 4.316 4.320 -0.001 0.000 0.194 78 K C -0.022 176.356 176.600 -0.369 0.000 1.033 78 K CA 0.411 56.586 56.287 -0.188 0.000 1.004 78 K CB 0.080 32.546 32.500 -0.057 0.000 0.798 78 K HN 0.083 nan 8.250 nan 0.000 0.495 79 K N 0.007 119.925 120.400 -0.804 0.000 3.156 79 K HA -0.268 4.051 4.320 -0.001 0.000 0.266 79 K C 0.722 176.735 176.600 -0.977 0.000 0.966 79 K CA 0.316 55.535 56.287 -1.780 0.000 0.719 79 K CB -1.843 29.782 32.500 -1.459 0.000 1.333 79 K HN 0.502 nan 8.250 nan 0.000 0.468 80 G N -0.563 107.945 108.800 -0.487 0.000 2.279 80 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.223 80 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.223 80 G C -0.145 174.299 174.900 -0.759 0.000 1.015 80 G CA 0.182 45.054 45.100 -0.381 0.000 0.621 80 G HN 0.556 nan 8.290 nan 0.000 0.506 81 H N 1.426 120.272 119.070 -0.374 0.000 2.680 81 H HA 0.485 5.040 4.556 -0.001 0.000 0.224 81 H C 1.202 176.431 175.328 -0.165 0.000 1.866 81 H CA 0.376 56.268 56.048 -0.260 0.000 1.302 81 H CB -0.431 29.231 29.762 -0.168 0.000 1.709 81 H HN 0.756 nan 8.280 nan 0.000 0.537 82 H N -0.411 118.674 119.070 0.025 0.000 2.662 82 H HA 0.163 4.717 4.556 -0.002 0.000 0.268 82 H C 1.192 176.541 175.328 0.036 0.000 1.152 82 H CA -0.067 55.995 56.048 0.024 0.000 1.072 82 H CB 0.509 30.284 29.762 0.022 0.000 1.660 82 H HN 0.501 nan 8.280 nan 0.000 0.584 83 E N 2.000 122.322 120.200 0.203 0.000 2.097 83 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 83 E C 2.125 178.795 176.600 0.117 0.000 1.000 83 E CA 1.584 58.081 56.400 0.161 0.000 0.804 83 E CB 0.057 29.807 29.700 0.084 0.000 0.740 83 E HN 0.566 nan 8.360 nan 0.000 0.454 84 A N 0.624 123.500 122.820 0.093 0.000 1.929 84 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 84 A C 1.880 179.506 177.584 0.070 0.000 1.176 84 A CA 1.519 53.596 52.037 0.067 0.000 0.628 84 A CB -0.361 18.669 19.000 0.049 0.000 0.816 84 A HN 0.215 nan 8.150 nan 0.000 0.444 85 E N -0.354 119.895 120.200 0.083 0.000 2.106 85 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 85 E C 1.700 178.341 176.600 0.069 0.000 0.984 85 E CA 0.621 57.063 56.400 0.069 0.000 0.806 85 E CB -0.314 29.423 29.700 0.060 0.000 0.750 85 E HN 0.421 nan 8.360 nan 0.000 0.458 86 L N 0.871 122.140 121.223 0.077 0.000 2.217 86 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 86 L C 1.676 178.581 176.870 0.058 0.000 1.107 86 L CA 1.546 56.415 54.840 0.050 0.000 0.783 86 L CB -0.195 41.879 42.059 0.025 0.000 0.919 86 L HN -0.005 nan 8.230 nan 0.000 0.442 87 K N -0.220 120.220 120.400 0.066 0.000 2.009 87 K HA -0.147 4.172 4.320 -0.001 0.000 0.210 87 K C -0.385 176.257 176.600 0.071 0.000 1.049 87 K CA 1.875 58.200 56.287 0.064 0.000 0.929 87 K CB -1.332 31.202 32.500 0.056 0.000 0.714 87 K HN 0.335 nan 8.250 nan 0.000 0.440 88 P HA -0.161 nan 4.420 nan 0.000 0.216 88 P C 1.544 178.914 177.300 0.116 0.000 1.153 88 P CA 1.002 64.150 63.100 0.079 0.000 0.844 88 P CB 0.012 31.756 31.700 0.072 0.000 0.787 89 L N 0.305 121.600 121.223 0.120 0.000 2.012 89 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 89 L C 2.474 179.458 176.870 0.190 0.000 1.073 89 L CA 2.400 57.323 54.840 0.138 0.000 0.748 89 L CB -1.499 40.598 42.059 0.064 0.000 0.891 89 L HN -0.077 nan 8.230 nan 0.000 0.431 90 A N -1.269 121.643 122.820 0.154 0.000 1.930 90 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 90 A C 2.313 180.040 177.584 0.239 0.000 1.175 90 A CA 1.639 53.828 52.037 0.252 0.000 0.627 90 A CB -0.687 18.415 19.000 0.170 0.000 0.815 90 A HN 0.674 nan 8.150 nan 0.000 0.443 91 Q N 0.425 120.304 119.800 0.132 0.000 2.050 91 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 91 Q C 2.293 178.283 176.000 -0.016 0.000 0.980 91 Q CA 2.475 58.302 55.803 0.041 0.000 0.840 91 Q CB -0.201 28.550 28.738 0.021 0.000 0.898 91 Q HN 0.775 nan 8.270 nan 0.000 0.424 92 S N -0.789 114.933 115.700 0.037 0.000 2.371 92 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 92 S C 1.576 176.016 174.600 -0.266 0.000 1.029 92 S CA 1.188 59.294 58.200 -0.156 0.000 0.978 92 S CB -0.569 62.563 63.200 -0.112 0.000 0.833 92 S HN 0.510 nan 8.310 nan 0.000 0.466 93 H N 1.990 121.070 119.070 0.016 0.000 2.423 93 H HA 0.377 4.932 4.556 -0.002 0.000 0.297 93 H C 2.417 177.641 175.328 -0.174 0.000 1.075 93 H CA 1.080 57.196 56.048 0.113 0.000 1.342 93 H CB -0.622 29.331 29.762 0.318 0.000 1.395 93 H HN 0.587 nan 8.280 nan 0.000 0.530 94 A N -0.562 122.100 122.820 -0.263 0.000 1.874 94 A HA -0.112 4.207 4.320 -0.001 0.000 0.214 94 A C 2.419 179.507 177.584 -0.828 0.000 1.189 94 A CA 1.965 53.442 52.037 -0.933 0.000 0.615 94 A CB -0.652 17.929 19.000 -0.698 0.000 0.830 94 A HN 0.474 nan 8.150 nan 0.000 0.443 95 T N -2.634 111.640 114.554 -0.467 0.000 3.015 95 T HA 0.073 4.422 4.350 -0.001 0.000 0.250 95 T C 1.806 176.311 174.700 -0.325 0.000 1.057 95 T CA 1.488 63.370 62.100 -0.363 0.000 1.066 95 T CB 0.004 68.731 68.868 -0.234 0.000 0.959 95 T HN 0.307 nan 8.240 nan 0.000 0.488 96 K N 0.300 120.469 120.400 -0.385 0.000 2.161 96 K HA 0.130 4.449 4.320 -0.001 0.000 0.205 96 K C 2.102 178.492 176.600 -0.349 0.000 1.035 96 K CA 1.226 57.278 56.287 -0.393 0.000 0.970 96 K CB -0.537 31.653 32.500 -0.516 0.000 0.866 96 K HN 0.339 nan 8.250 nan 0.000 0.461 97 H N 0.789 119.690 119.070 -0.283 0.000 2.482 97 H HA 0.180 4.734 4.556 -0.002 0.000 0.286 97 H C -0.061 175.108 175.328 -0.265 0.000 1.017 97 H CA 0.837 56.708 56.048 -0.296 0.000 1.322 97 H CB 0.041 29.544 29.762 -0.432 0.000 1.426 97 H HN 0.044 nan 8.280 nan 0.000 0.546 98 K N 0.598 120.838 120.400 -0.266 0.000 3.939 98 K HA -0.110 4.209 4.320 -0.001 0.000 0.281 98 K C -1.132 175.402 176.600 -0.109 0.000 0.981 98 K CA 0.168 56.227 56.287 -0.381 0.000 0.833 98 K CB -1.395 30.964 32.500 -0.235 0.000 1.501 98 K HN 0.211 nan 8.250 nan 0.000 0.445 99 I N 2.155 122.728 120.570 0.004 0.000 2.307 99 I HA 0.245 4.414 4.170 -0.001 0.000 0.289 99 I C -1.678 174.634 176.117 0.326 0.000 1.021 99 I CA -2.711 58.699 61.300 0.184 0.000 1.224 99 I CB 0.663 38.865 38.000 0.338 0.000 1.376 99 I HN 0.080 nan 8.210 nan 0.000 0.470 100 P HA 0.157 nan 4.420 nan 0.000 0.272 100 P C 1.186 178.514 177.300 0.047 0.000 1.223 100 P CA -0.349 62.747 63.100 -0.007 0.000 0.784 100 P CB 1.568 33.068 31.700 -0.334 0.000 0.923 101 I N 1.163 121.756 120.570 0.038 0.000 2.194 101 I HA -0.256 3.913 4.170 -0.001 0.000 0.246 101 I C 2.296 178.343 176.117 -0.115 0.000 1.093 101 I CA 1.865 63.134 61.300 -0.053 0.000 1.355 101 I CB -1.312 36.624 38.000 -0.106 0.000 1.046 101 I HN 0.453 nan 8.210 nan 0.000 0.413 102 K N 1.149 121.435 120.400 -0.192 0.000 2.089 102 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 102 K C 2.094 178.389 176.600 -0.509 0.000 1.048 102 K CA 1.787 57.849 56.287 -0.375 0.000 0.926 102 K CB -0.512 31.773 32.500 -0.359 0.000 0.714 102 K HN 0.188 nan 8.250 nan 0.000 0.448 103 Y N 0.538 120.613 120.300 -0.376 0.000 2.352 103 Y HA -0.035 4.514 4.550 -0.001 0.000 0.292 103 Y C 1.963 177.866 175.900 0.003 0.000 1.136 103 Y CA 0.611 58.625 58.100 -0.144 0.000 1.227 103 Y CB -0.479 38.059 38.460 0.129 0.000 0.991 103 Y HN 0.018 nan 8.280 nan 0.000 0.545 104 L N -0.532 120.778 121.223 0.144 0.000 2.156 104 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 104 L C 2.144 179.076 176.870 0.103 0.000 1.095 104 L CA 1.144 56.072 54.840 0.147 0.000 0.770 104 L CB -0.444 41.653 42.059 0.064 0.000 0.914 104 L HN 0.177 nan 8.230 nan 0.000 0.439 105 E N -0.077 120.113 120.200 -0.017 0.000 2.077 105 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 105 E C 2.148 178.826 176.600 0.129 0.000 0.989 105 E CA 1.182 57.584 56.400 0.003 0.000 0.800 105 E CB -0.092 29.545 29.700 -0.105 0.000 0.746 105 E HN 0.307 nan 8.360 nan 0.000 0.452 106 F N 0.771 120.707 119.950 -0.024 0.000 2.095 106 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 106 F C 2.296 178.096 175.800 -0.000 0.000 1.104 106 F CA 0.663 58.576 58.000 -0.145 0.000 1.232 106 F CB -0.716 38.060 39.000 -0.374 0.000 0.987 106 F HN 0.025 nan 8.300 nan 0.000 0.475 107 I N -0.915 119.808 120.570 0.255 0.000 2.546 107 I HA -0.241 3.928 4.170 -0.001 0.000 0.255 107 I C 2.159 178.367 176.117 0.152 0.000 1.163 107 I CA 0.806 62.207 61.300 0.168 0.000 1.457 107 I CB -0.194 37.906 38.000 0.167 0.000 1.092 107 I HN 0.011 nan 8.210 nan 0.000 0.434 108 S N 0.314 116.116 115.700 0.169 0.000 2.368 108 S HA -0.247 4.223 4.470 -0.001 0.000 0.224 108 S C 1.835 176.531 174.600 0.161 0.000 1.029 108 S CA 1.588 59.882 58.200 0.156 0.000 0.988 108 S CB -0.253 63.041 63.200 0.155 0.000 0.838 108 S HN 0.564 nan 8.310 nan 0.000 0.462 109 E N 1.385 121.690 120.200 0.174 0.000 2.072 109 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 109 E C 2.088 178.787 176.600 0.165 0.000 0.985 109 E CA 0.996 57.503 56.400 0.178 0.000 0.801 109 E CB -0.246 29.577 29.700 0.205 0.000 0.750 109 E HN 0.467 nan 8.360 nan 0.000 0.452 110 A N 1.059 123.959 122.820 0.133 0.000 1.930 110 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 110 A C 2.148 179.798 177.584 0.110 0.000 1.175 110 A CA 1.055 53.142 52.037 0.083 0.000 0.627 110 A CB -0.521 18.493 19.000 0.022 0.000 0.815 110 A HN 0.332 nan 8.150 nan 0.000 0.443 111 I N -0.384 120.254 120.570 0.114 0.000 2.179 111 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 111 I C 2.301 178.480 176.117 0.104 0.000 1.088 111 I CA 1.398 62.765 61.300 0.112 0.000 1.357 111 I CB -0.298 37.783 38.000 0.135 0.000 1.051 111 I HN 0.300 nan 8.210 nan 0.000 0.409 112 I N -0.106 120.563 120.570 0.165 0.000 2.226 112 I HA -0.356 3.813 4.170 -0.001 0.000 0.245 112 I C 2.630 178.870 176.117 0.205 0.000 1.100 112 I CA 1.650 63.090 61.300 0.233 0.000 1.374 112 I CB -0.538 37.646 38.000 0.306 0.000 1.057 112 I HN 0.291 nan 8.210 nan 0.000 0.413 113 H N 0.385 119.514 119.070 0.099 0.000 2.319 113 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 113 H C 2.179 177.542 175.328 0.059 0.000 1.092 113 H CA 2.238 58.337 56.048 0.083 0.000 1.302 113 H CB 0.058 29.848 29.762 0.046 0.000 1.373 113 H HN 0.047 nan 8.280 nan 0.000 0.497 114 V N 0.118 120.126 119.914 0.157 0.000 2.307 114 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 114 V C 2.403 178.456 176.094 -0.068 0.000 1.045 114 V CA 1.392 63.716 62.300 0.039 0.000 1.024 114 V CB -0.552 31.300 31.823 0.049 0.000 0.651 114 V HN 0.318 nan 8.190 nan 0.000 0.449 115 L N -0.095 121.030 121.223 -0.163 0.000 2.079 115 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 115 L C 2.443 179.102 176.870 -0.351 0.000 1.081 115 L CA 2.235 56.853 54.840 -0.371 0.000 0.752 115 L CB -1.352 40.063 42.059 -1.073 0.000 0.896 115 L HN 0.540 nan 8.230 nan 0.000 0.433 116 H N -1.165 117.728 119.070 -0.295 0.000 2.353 116 H HA -0.089 4.467 4.556 -0.001 0.000 0.300 116 H C 2.243 177.533 175.328 -0.063 0.000 1.090 116 H CA 1.813 57.897 56.048 0.061 0.000 1.327 116 H CB 0.220 30.086 29.762 0.173 0.000 1.383 116 H HN 0.235 nan 8.280 nan 0.000 0.508 117 S N -0.053 115.559 115.700 -0.146 0.000 2.371 117 S HA -0.038 4.431 4.470 -0.001 0.000 0.224 117 S C 2.005 176.455 174.600 -0.250 0.000 1.029 117 S CA 1.177 59.245 58.200 -0.220 0.000 0.978 117 S CB -0.010 63.077 63.200 -0.188 0.000 0.833 117 S HN 0.464 nan 8.310 nan 0.000 0.466 118 R N 0.023 120.341 120.500 -0.303 0.000 2.210 118 R HA 0.134 4.473 4.340 -0.001 0.000 0.203 118 R C 0.118 176.001 176.300 -0.696 0.000 1.010 118 R CA 0.700 56.482 56.100 -0.530 0.000 1.008 118 R CB 0.152 30.036 30.300 -0.693 0.000 0.923 118 R HN 0.393 nan 8.270 nan 0.000 0.469 119 H N -0.320 118.696 119.070 -0.090 0.000 2.616 119 H HA 0.179 4.734 4.556 -0.002 0.000 0.229 119 H C -2.000 173.345 175.328 0.030 0.000 1.418 119 H CA -1.750 54.279 56.048 -0.032 0.000 1.248 119 H CB 1.113 30.849 29.762 -0.044 0.000 1.822 119 H HN 0.049 nan 8.280 nan 0.000 0.522 120 P HA -0.110 nan 4.420 nan 0.000 0.217 120 P C 1.781 179.132 177.300 0.086 0.000 1.150 120 P CA 1.229 64.336 63.100 0.012 0.000 0.832 120 P CB 0.076 31.721 31.700 -0.091 0.000 0.787 121 G N -0.231 108.622 108.800 0.088 0.000 2.443 121 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.219 121 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.219 121 G C 1.389 176.379 174.900 0.151 0.000 1.131 121 G CA 0.398 45.557 45.100 0.098 0.000 0.775 121 G HN 0.257 nan 8.290 nan 0.000 0.547 122 N N -0.766 118.059 118.700 0.209 0.000 2.204 122 N HA 0.165 4.904 4.740 -0.001 0.000 0.219 122 N C -0.833 174.885 175.510 0.346 0.000 1.151 122 N CA -0.231 52.976 53.050 0.262 0.000 0.867 122 N CB 0.746 39.352 38.487 0.199 0.000 1.043 122 N HN 0.220 nan 8.380 nan 0.000 0.516 123 F N 0.772 120.786 119.950 0.107 0.000 2.541 123 F HA 0.427 4.953 4.527 -0.002 0.000 0.368 123 F C 0.840 176.705 175.800 0.108 0.000 1.530 123 F CA -0.908 57.160 58.000 0.114 0.000 1.102 123 F CB 0.118 39.202 39.000 0.139 0.000 1.382 123 F HN -0.172 nan 8.300 nan 0.000 0.541 124 G N 0.443 109.258 108.800 0.026 0.000 2.570 124 G HA2 0.368 4.327 3.960 -0.001 0.000 0.276 124 G HA3 0.368 4.327 3.960 -0.001 0.000 0.276 124 G C 1.085 175.914 174.900 -0.119 0.000 1.346 124 G CA 0.027 45.122 45.100 -0.009 0.000 1.034 124 G HN 0.489 nan 8.290 nan 0.000 0.512 125 A N -0.587 122.188 122.820 -0.075 0.000 1.877 125 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 125 A C 2.043 179.542 177.584 -0.142 0.000 1.186 125 A CA 2.294 54.268 52.037 -0.106 0.000 0.620 125 A CB -0.600 18.366 19.000 -0.056 0.000 0.822 125 A HN 0.534 nan 8.150 nan 0.000 0.443 126 D N 0.166 120.504 120.400 -0.104 0.000 2.104 126 D HA -0.100 4.539 4.640 -0.001 0.000 0.194 126 D C 2.240 178.457 176.300 -0.139 0.000 0.994 126 D CA 1.709 55.649 54.000 -0.099 0.000 0.830 126 D CB -0.577 40.185 40.800 -0.063 0.000 0.959 126 D HN 0.430 nan 8.370 nan 0.000 0.452 127 A N 0.700 123.425 122.820 -0.159 0.000 1.902 127 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 127 A C 2.162 179.504 177.584 -0.404 0.000 1.181 127 A CA 1.960 53.891 52.037 -0.177 0.000 0.623 127 A CB -0.742 18.215 19.000 -0.072 0.000 0.818 127 A HN 0.280 nan 8.150 nan 0.000 0.443 128 Q N -0.613 118.757 119.800 -0.716 0.000 2.084 128 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 128 Q C 2.070 177.900 176.000 -0.283 0.000 0.978 128 Q CA 1.713 57.023 55.803 -0.821 0.000 0.844 128 Q CB -0.594 27.727 28.738 -0.695 0.000 0.898 128 Q HN 0.559 nan 8.270 nan 0.000 0.426 129 G N 0.421 109.096 108.800 -0.209 0.000 2.491 129 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.218 129 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.218 129 G C 1.466 176.297 174.900 -0.115 0.000 1.180 129 G CA 1.099 46.125 45.100 -0.123 0.000 0.774 129 G HN 0.525 nan 8.290 nan 0.000 0.562 130 A N 0.121 122.863 122.820 -0.129 0.000 1.902 130 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 130 A C 2.349 179.865 177.584 -0.113 0.000 1.181 130 A CA 2.372 54.324 52.037 -0.141 0.000 0.623 130 A CB -0.385 18.542 19.000 -0.121 0.000 0.818 130 A HN 0.430 nan 8.150 nan 0.000 0.443 131 M N 0.478 120.067 119.600 -0.019 0.000 2.117 131 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 131 M C 1.704 178.041 176.300 0.061 0.000 1.065 131 M CA 2.233 57.588 55.300 0.091 0.000 1.114 131 M CB -0.750 32.052 32.600 0.336 0.000 1.361 131 M HN 0.484 nan 8.290 nan 0.000 0.408 132 N N 0.183 118.908 118.700 0.041 0.000 2.036 132 N HA -0.198 4.541 4.740 -0.001 0.000 0.195 132 N C 1.613 177.122 175.510 -0.003 0.000 1.037 132 N CA 1.936 55.007 53.050 0.036 0.000 0.855 132 N CB -0.178 38.317 38.487 0.014 0.000 1.033 132 N HN 0.439 nan 8.380 nan 0.000 0.423 133 K N -0.425 119.938 120.400 -0.060 0.000 2.063 133 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 133 K C 1.958 178.497 176.600 -0.101 0.000 1.048 133 K CA 1.242 57.472 56.287 -0.096 0.000 0.928 133 K CB -0.275 32.122 32.500 -0.173 0.000 0.713 133 K HN 0.311 nan 8.250 nan 0.000 0.442 134 A N 1.202 123.937 122.820 -0.142 0.000 1.902 134 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 134 A C 2.064 179.693 177.584 0.074 0.000 1.181 134 A CA 1.198 53.181 52.037 -0.090 0.000 0.623 134 A CB -0.512 18.424 19.000 -0.107 0.000 0.818 134 A HN 0.178 nan 8.150 nan 0.000 0.443 135 L N -0.793 120.473 121.223 0.072 0.000 2.156 135 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 135 L C 2.542 179.521 176.870 0.182 0.000 1.095 135 L CA 1.252 56.182 54.840 0.150 0.000 0.770 135 L CB -0.605 41.525 42.059 0.119 0.000 0.914 135 L HN 0.481 nan 8.230 nan 0.000 0.439 136 E N 0.169 120.425 120.200 0.093 0.000 2.077 136 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 136 E C 2.110 178.742 176.600 0.053 0.000 0.989 136 E CA 1.067 57.499 56.400 0.053 0.000 0.800 136 E CB -0.149 29.561 29.700 0.016 0.000 0.746 136 E HN 0.252 nan 8.360 nan 0.000 0.452 137 L N 0.923 122.195 121.223 0.082 0.000 2.017 137 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 137 L C 2.167 179.130 176.870 0.155 0.000 1.073 137 L CA 1.577 56.487 54.840 0.117 0.000 0.745 137 L CB -0.721 41.439 42.059 0.169 0.000 0.894 137 L HN 0.066 nan 8.230 nan 0.000 0.432 138 F N 0.795 120.759 119.950 0.024 0.000 2.043 138 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 138 F C 2.602 178.333 175.800 -0.115 0.000 1.118 138 F CA 2.252 60.198 58.000 -0.090 0.000 1.202 138 F CB -0.479 38.461 39.000 -0.100 0.000 0.965 138 F HN 0.057 nan 8.300 nan 0.000 0.482 139 R N 0.227 120.567 120.500 -0.266 0.000 2.081 139 R HA -0.193 4.146 4.340 -0.001 0.000 0.235 139 R C 2.425 178.539 176.300 -0.309 0.000 1.131 139 R CA 1.744 57.613 56.100 -0.385 0.000 0.960 139 R CB -0.556 29.654 30.300 -0.149 0.000 0.856 139 R HN 0.354 nan 8.270 nan 0.000 0.436 140 K N 0.845 121.145 120.400 -0.166 0.000 2.026 140 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 140 K C 1.356 177.876 176.600 -0.133 0.000 1.048 140 K CA 2.010 58.225 56.287 -0.120 0.000 0.929 140 K CB 0.004 32.475 32.500 -0.049 0.000 0.713 140 K HN 0.010 nan 8.250 nan 0.000 0.439 141 D N 0.746 121.078 120.400 -0.114 0.000 2.117 141 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 141 D C 1.884 178.063 176.300 -0.202 0.000 0.987 141 D CA 0.817 54.768 54.000 -0.082 0.000 0.829 141 D CB -0.029 40.821 40.800 0.083 0.000 0.961 141 D HN 0.218 nan 8.370 nan 0.000 0.460 142 I N 0.807 121.124 120.570 -0.422 0.000 2.315 142 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 142 I C 2.264 178.064 176.117 -0.528 0.000 1.117 142 I CA 0.647 61.623 61.300 -0.539 0.000 1.404 142 I CB -0.584 36.874 38.000 -0.904 0.000 1.071 142 I HN -0.089 nan 8.210 nan 0.000 0.419 143 A N 0.822 123.375 122.820 -0.445 0.000 1.933 143 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 143 A C 2.539 180.060 177.584 -0.105 0.000 1.175 143 A CA 1.731 53.587 52.037 -0.301 0.000 0.628 143 A CB -0.616 18.259 19.000 -0.208 0.000 0.814 143 A HN 0.422 nan 8.150 nan 0.000 0.444 144 A N -0.694 122.070 122.820 -0.093 0.000 1.972 144 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 144 A C 2.126 179.720 177.584 0.017 0.000 1.169 144 A CA 1.675 53.696 52.037 -0.027 0.000 0.635 144 A CB -0.271 18.712 19.000 -0.029 0.000 0.810 144 A HN 0.344 nan 8.150 nan 0.000 0.446 145 K N -1.326 119.083 120.400 0.014 0.000 2.116 145 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 145 K C 1.815 178.535 176.600 0.200 0.000 1.052 145 K CA 0.859 57.193 56.287 0.079 0.000 0.952 145 K CB -0.483 32.050 32.500 0.055 0.000 0.729 145 K HN 0.540 nan 8.250 nan 0.000 0.446 146 Y N 1.838 122.149 120.300 0.018 0.000 2.081 146 Y HA -0.260 4.288 4.550 -0.003 0.000 0.280 146 Y C 2.534 178.465 175.900 0.052 0.000 1.163 146 Y CA 1.385 59.533 58.100 0.079 0.000 1.135 146 Y CB -0.730 37.779 38.460 0.083 0.000 0.970 146 Y HN 0.024 nan 8.280 nan 0.000 0.498 147 K N 0.504 121.012 120.400 0.179 0.000 2.032 147 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 147 K C 1.854 178.491 176.600 0.062 0.000 1.048 147 K CA 2.031 58.365 56.287 0.077 0.000 0.927 147 K CB -0.191 32.331 32.500 0.038 0.000 0.712 147 K HN 0.378 nan 8.250 nan 0.000 0.441 148 E N -0.050 120.189 120.200 0.065 0.000 2.204 148 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 148 E C 1.793 178.422 176.600 0.048 0.000 0.989 148 E CA 1.005 57.433 56.400 0.047 0.000 0.824 148 E CB -0.028 29.698 29.700 0.044 0.000 0.756 148 E HN 0.310 nan 8.360 nan 0.000 0.477 149 L N -0.704 120.560 121.223 0.069 0.000 2.418 149 L HA 0.082 4.421 4.340 -0.001 0.000 0.218 149 L C 1.464 178.356 176.870 0.037 0.000 1.125 149 L CA 0.571 55.441 54.840 0.050 0.000 0.835 149 L CB 0.084 42.179 42.059 0.060 0.000 0.953 149 L HN 0.346 nan 8.230 nan 0.000 0.454 150 G N -1.373 107.458 108.800 0.051 0.000 2.148 150 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.203 150 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.203 150 G C 0.347 175.290 174.900 0.072 0.000 0.993 150 G CA 0.252 45.376 45.100 0.040 0.000 0.661 150 G HN 0.279 nan 8.290 nan 0.000 0.518 151 Y N 0.147 120.392 120.300 -0.092 0.000 2.472 151 Y HA 0.336 4.887 4.550 0.002 0.000 0.288 151 Y C 1.772 177.618 175.900 -0.090 0.000 1.154 151 Y CA 1.849 59.854 58.100 -0.158 0.000 1.238 151 Y CB 0.150 38.394 38.460 -0.360 0.000 1.287 151 Y HN 0.549 nan 8.280 nan 0.000 0.524 152 Q N 1.224 120.942 119.800 -0.137 0.000 2.468 152 Q HA -0.142 4.197 4.340 -0.001 0.000 0.256 152 Q C 0.462 176.241 176.000 -0.369 0.000 0.984 152 Q CA 0.882 56.585 55.803 -0.166 0.000 1.110 152 Q CB -1.951 26.716 28.738 -0.118 0.000 1.527 152 Q HN 0.791 nan 8.270 nan 0.000 0.535 153 G N 0.000 108.303 108.800 -0.828 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.577 45.100 -0.872 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925