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 2mbw_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL 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 55.294 55.300 -0.009 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 1 V N 1.772 121.679 119.914 -0.012 0.000 2.686 1 V HA 0.588 4.707 4.120 -0.001 0.000 0.306 1 V C -0.957 175.116 176.094 -0.035 0.000 1.065 1 V CA -0.622 61.682 62.300 0.006 0.000 0.894 1 V CB 2.074 33.907 31.823 0.017 0.000 1.004 1 V HN 0.720 nan 8.190 nan 0.000 0.424 2 L N 3.506 124.697 121.223 -0.053 0.000 2.357 2 L HA 0.590 4.929 4.340 -0.001 0.000 0.273 2 L C 0.844 177.658 176.870 -0.094 0.000 1.080 2 L CA 0.604 55.285 54.840 -0.264 0.000 0.803 2 L CB 1.901 43.404 42.059 -0.928 0.000 1.174 2 L HN 0.906 nan 8.230 nan 0.000 0.443 3 S N 0.469 116.101 115.700 -0.112 0.000 2.645 3 S HA 0.182 4.652 4.470 -0.001 0.000 0.266 3 S C 0.922 175.576 174.600 0.091 0.000 1.258 3 S CA -0.271 57.934 58.200 0.008 0.000 0.990 3 S CB 1.008 64.197 63.200 -0.018 0.000 0.967 3 S HN 0.634 nan 8.310 nan 0.000 0.556 4 E N 1.520 121.816 120.200 0.161 0.000 2.153 4 E HA -0.010 4.340 4.350 -0.001 0.000 0.194 4 E C 1.961 178.653 176.600 0.153 0.000 0.988 4 E CA 1.789 58.325 56.400 0.226 0.000 0.811 4 E CB -1.124 28.663 29.700 0.146 0.000 0.746 4 E HN 0.850 nan 8.360 nan 0.000 0.466 5 G N 0.223 109.063 108.800 0.067 0.000 2.422 5 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 5 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 5 G C 1.435 176.338 174.900 0.005 0.000 1.146 5 G CA 0.852 45.971 45.100 0.031 0.000 0.769 5 G HN 0.364 nan 8.290 nan 0.000 0.547 6 E N -0.408 119.754 120.200 -0.063 0.000 2.047 6 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 6 E C 2.212 178.725 176.600 -0.146 0.000 0.987 6 E CA 0.745 57.046 56.400 -0.165 0.000 0.799 6 E CB -0.210 29.306 29.700 -0.306 0.000 0.752 6 E HN 0.701 nan 8.360 nan 0.000 0.449 7 W N 1.592 122.901 121.300 0.014 0.000 2.342 7 W HA -0.177 4.483 4.660 -0.000 0.000 0.297 7 W C 2.474 179.016 176.519 0.039 0.000 1.213 7 W CA 0.668 58.025 57.345 0.019 0.000 1.251 7 W CB -0.043 29.425 29.460 0.013 0.000 1.136 7 W HN 0.134 nan 8.180 nan 0.000 0.526 8 Q N 0.165 120.114 119.800 0.249 0.000 2.084 8 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 8 Q C 2.203 178.306 176.000 0.171 0.000 0.978 8 Q CA 1.587 57.497 55.803 0.179 0.000 0.844 8 Q CB -0.625 28.177 28.738 0.107 0.000 0.898 8 Q HN 0.412 nan 8.270 nan 0.000 0.426 9 L N -0.263 121.032 121.223 0.119 0.000 2.046 9 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 9 L C 2.364 179.353 176.870 0.199 0.000 1.077 9 L CA 0.767 55.682 54.840 0.125 0.000 0.747 9 L CB -0.453 41.632 42.059 0.043 0.000 0.896 9 L HN 0.098 nan 8.230 nan 0.000 0.432 10 V N 0.100 120.123 119.914 0.181 0.000 2.270 10 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 10 V C 2.313 178.574 176.094 0.280 0.000 1.043 10 V CA 1.622 64.055 62.300 0.223 0.000 1.014 10 V CB -0.321 31.616 31.823 0.189 0.000 0.645 10 V HN 0.346 nan 8.190 nan 0.000 0.447 11 L N -0.644 120.747 121.223 0.279 0.000 2.201 11 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 11 L C 2.502 179.519 176.870 0.246 0.000 1.105 11 L CA 1.475 56.471 54.840 0.261 0.000 0.775 11 L CB -0.747 41.434 42.059 0.204 0.000 0.913 11 L HN 0.465 nan 8.230 nan 0.000 0.440 12 H N -0.422 118.733 119.070 0.142 0.000 2.357 12 H HA -0.147 4.409 4.556 -0.001 0.000 0.301 12 H C 2.128 177.494 175.328 0.063 0.000 1.082 12 H CA 1.855 57.958 56.048 0.092 0.000 1.342 12 H CB 0.046 29.855 29.762 0.078 0.000 1.389 12 H HN 0.037 nan 8.280 nan 0.000 0.511 13 V N 0.297 120.263 119.914 0.086 0.000 2.548 13 V HA -0.136 3.984 4.120 -0.001 0.000 0.249 13 V C 2.045 178.051 176.094 -0.147 0.000 1.055 13 V CA 1.492 63.751 62.300 -0.069 0.000 1.065 13 V CB -0.557 31.352 31.823 0.143 0.000 0.681 13 V HN 0.696 nan 8.190 nan 0.000 0.462 14 W N 0.445 121.660 121.300 -0.141 0.000 2.402 14 W HA -0.146 4.514 4.660 -0.000 0.000 0.286 14 W C 2.226 178.625 176.519 -0.200 0.000 1.221 14 W CA 1.439 58.687 57.345 -0.162 0.000 1.257 14 W CB -0.179 29.242 29.460 -0.065 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 A N 0.741 123.503 122.820 -0.097 0.000 1.972 15 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 15 A C 1.962 179.369 177.584 -0.294 0.000 1.169 15 A CA 1.467 53.409 52.037 -0.160 0.000 0.635 15 A CB -0.493 18.445 19.000 -0.103 0.000 0.810 15 A HN 0.064 nan 8.150 nan 0.000 0.446 16 K N -0.289 119.869 120.400 -0.405 0.000 2.062 16 K HA 0.017 4.336 4.320 -0.001 0.000 0.205 16 K C 1.967 178.259 176.600 -0.513 0.000 1.051 16 K CA 1.152 57.184 56.287 -0.424 0.000 0.941 16 K CB -1.135 31.009 32.500 -0.592 0.000 0.719 16 K HN 0.319 nan 8.250 nan 0.000 0.440 17 V N 2.252 121.666 119.914 -0.833 0.000 2.324 17 V HA -0.236 3.884 4.120 -0.001 0.000 0.250 17 V C 1.992 177.557 176.094 -0.882 0.000 1.060 17 V CA 1.800 63.354 62.300 -1.243 0.000 1.042 17 V CB -0.506 30.375 31.823 -1.570 0.000 0.650 17 V HN 0.398 nan 8.190 nan 0.000 0.450 18 E N -0.059 119.721 120.200 -0.701 0.000 2.401 18 E HA -0.111 4.238 4.350 -0.001 0.000 0.199 18 E C 2.133 178.600 176.600 -0.223 0.000 1.023 18 E CA 0.831 56.987 56.400 -0.407 0.000 0.859 18 E CB -0.220 29.311 29.700 -0.282 0.000 0.780 18 E HN 0.644 nan 8.360 nan 0.000 0.523 19 A N 1.278 123.979 122.820 -0.197 0.000 2.119 19 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 19 A C 0.935 178.494 177.584 -0.041 0.000 1.153 19 A CA 0.973 52.956 52.037 -0.089 0.000 0.692 19 A CB 0.304 19.271 19.000 -0.055 0.000 0.799 19 A HN 0.108 nan 8.150 nan 0.000 0.458 20 D N -1.403 118.984 120.400 -0.021 0.000 2.823 20 D HA 0.293 4.932 4.640 -0.001 0.000 0.255 20 D C 0.614 176.967 176.300 0.087 0.000 1.257 20 D CA -0.247 53.784 54.000 0.052 0.000 0.803 20 D CB 0.305 41.163 40.800 0.096 0.000 1.384 20 D HN -0.131 nan 8.370 nan 0.000 0.541 21 V N 1.590 121.486 119.914 -0.030 0.000 2.343 21 V HA -0.149 3.970 4.120 -0.001 0.000 0.247 21 V C 2.574 178.666 176.094 -0.002 0.000 1.051 21 V CA 2.187 64.451 62.300 -0.060 0.000 1.036 21 V CB -0.665 31.115 31.823 -0.071 0.000 0.654 21 V HN 0.563 nan 8.190 nan 0.000 0.451 22 A N 0.578 123.397 122.820 -0.003 0.000 1.902 22 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 22 A C 2.424 179.995 177.584 -0.021 0.000 1.181 22 A CA 1.914 53.945 52.037 -0.010 0.000 0.623 22 A CB -1.216 17.778 19.000 -0.010 0.000 0.818 22 A HN 0.520 nan 8.150 nan 0.000 0.443 23 G N -1.263 107.522 108.800 -0.025 0.000 2.418 23 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 23 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 23 G C 1.392 176.213 174.900 -0.132 0.000 1.158 23 G CA 1.305 46.352 45.100 -0.089 0.000 0.771 23 G HN 0.686 nan 8.290 nan 0.000 0.545 24 H N 0.061 119.068 119.070 -0.105 0.000 2.389 24 H HA 0.060 4.615 4.556 -0.001 0.000 0.299 24 H C 2.824 178.091 175.328 -0.101 0.000 1.081 24 H CA 1.278 57.258 56.048 -0.114 0.000 1.345 24 H CB -0.273 29.390 29.762 -0.164 0.000 1.393 24 H HN 0.352 nan 8.280 nan 0.000 0.520 25 G N -0.086 108.729 108.800 0.024 0.000 2.422 25 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 25 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 25 G C 1.599 176.456 174.900 -0.071 0.000 1.146 25 G CA 0.806 45.892 45.100 -0.023 0.000 0.769 25 G HN 0.403 nan 8.290 nan 0.000 0.547 26 Q N -0.041 119.712 119.800 -0.079 0.000 2.016 26 Q HA -0.116 4.223 4.340 -0.001 0.000 0.200 26 Q C 2.111 178.038 176.000 -0.121 0.000 0.978 26 Q CA 1.613 57.351 55.803 -0.108 0.000 0.833 26 Q CB -0.064 28.618 28.738 -0.094 0.000 0.895 26 Q HN 0.314 nan 8.270 nan 0.000 0.427 27 D N 0.242 120.576 120.400 -0.110 0.000 2.123 27 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 27 D C 1.806 178.051 176.300 -0.092 0.000 0.992 27 D CA 1.098 55.036 54.000 -0.102 0.000 0.833 27 D CB -0.134 40.596 40.800 -0.117 0.000 0.954 27 D HN 0.348 nan 8.370 nan 0.000 0.455 28 I N 0.236 120.758 120.570 -0.080 0.000 2.202 28 I HA -0.212 3.958 4.170 -0.001 0.000 0.242 28 I C 2.378 178.381 176.117 -0.191 0.000 1.091 28 I CA 0.657 61.911 61.300 -0.075 0.000 1.368 28 I CB -0.080 37.908 38.000 -0.019 0.000 1.058 28 I HN -0.020 nan 8.210 nan 0.000 0.410 29 L N 0.198 121.253 121.223 -0.280 0.000 2.093 29 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 29 L C 2.479 178.919 176.870 -0.716 0.000 1.085 29 L CA 1.358 55.837 54.840 -0.601 0.000 0.755 29 L CB -0.350 41.385 42.059 -0.541 0.000 0.904 29 L HN 0.234 nan 8.230 nan 0.000 0.435 30 I N -0.573 119.798 120.570 -0.332 0.000 2.252 30 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 30 I C 2.797 178.826 176.117 -0.146 0.000 1.102 30 I CA 0.708 61.908 61.300 -0.166 0.000 1.385 30 I CB -0.247 37.697 38.000 -0.093 0.000 1.064 30 I HN 0.233 nan 8.210 nan 0.000 0.414 31 R N 1.669 122.075 120.500 -0.157 0.000 2.083 31 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 31 R C 2.120 178.336 176.300 -0.139 0.000 1.137 31 R CA 1.823 57.837 56.100 -0.144 0.000 0.951 31 R CB -1.236 28.995 30.300 -0.115 0.000 0.851 31 R HN 0.296 nan 8.270 nan 0.000 0.434 32 L N -0.080 121.035 121.223 -0.180 0.000 2.012 32 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 32 L C 1.971 178.847 176.870 0.011 0.000 1.073 32 L CA 1.836 56.614 54.840 -0.103 0.000 0.748 32 L CB -0.709 41.217 42.059 -0.223 0.000 0.891 32 L HN 0.126 nan 8.230 nan 0.000 0.431 33 F N 0.127 120.058 119.950 -0.031 0.000 2.234 33 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 33 F C 2.372 178.126 175.800 -0.078 0.000 1.087 33 F CA 0.993 58.964 58.000 -0.048 0.000 1.340 33 F CB -0.973 37.980 39.000 -0.079 0.000 1.031 33 F HN 0.134 nan 8.300 nan 0.000 0.500 34 K N -0.361 120.083 120.400 0.073 0.000 2.044 34 K HA -0.035 4.285 4.320 -0.001 0.000 0.204 34 K C 2.213 178.742 176.600 -0.118 0.000 1.049 34 K CA 1.372 57.643 56.287 -0.027 0.000 0.945 34 K CB -0.372 32.090 32.500 -0.063 0.000 0.724 34 K HN 0.069 nan 8.250 nan 0.000 0.440 35 S N 0.048 115.631 115.700 -0.195 0.000 2.383 35 S HA -0.062 4.408 4.470 -0.001 0.000 0.227 35 S C 0.488 174.664 174.600 -0.707 0.000 1.026 35 S CA 0.836 58.773 58.200 -0.438 0.000 0.981 35 S CB -0.048 62.855 63.200 -0.495 0.000 0.818 35 S HN 0.317 nan 8.310 nan 0.000 0.472 36 H N -0.490 118.463 119.070 -0.195 0.000 2.488 36 H HA 0.244 4.799 4.556 -0.001 0.000 0.237 36 H C -2.441 172.836 175.328 -0.085 0.000 1.395 36 H CA -1.585 54.305 56.048 -0.263 0.000 1.491 36 H CB 0.955 30.378 29.762 -0.565 0.000 1.567 36 H HN 0.146 nan 8.280 nan 0.000 0.508 37 P HA -0.203 nan 4.420 nan 0.000 0.219 37 P C 1.785 179.117 177.300 0.052 0.000 1.146 37 P CA 1.107 64.231 63.100 0.041 0.000 0.808 37 P CB 0.428 32.129 31.700 0.000 0.000 0.779 38 E N -0.071 120.164 120.200 0.059 0.000 2.204 38 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 38 E C 1.476 178.117 176.600 0.069 0.000 0.990 38 E CA 2.078 58.531 56.400 0.088 0.000 0.821 38 E CB -1.731 28.059 29.700 0.151 0.000 0.750 38 E HN 0.317 nan 8.360 nan 0.000 0.477 39 T N -0.347 114.201 114.554 -0.011 0.000 2.962 39 T HA -0.105 4.245 4.350 -0.001 0.000 0.270 39 T C 1.931 176.826 174.700 0.324 0.000 1.088 39 T CA 0.930 63.053 62.100 0.039 0.000 1.127 39 T CB -0.331 68.596 68.868 0.098 0.000 0.883 39 T HN 0.118 nan 8.240 nan 0.000 0.493 40 L N 1.482 122.794 121.223 0.149 0.000 2.201 40 L HA 0.113 4.452 4.340 -0.001 0.000 0.212 40 L C 2.300 179.224 176.870 0.090 0.000 1.105 40 L CA 1.518 56.290 54.840 -0.114 0.000 0.775 40 L CB -0.727 41.081 42.059 -0.419 0.000 0.913 40 L HN 0.289 nan 8.230 nan 0.000 0.440 41 E N -0.823 119.444 120.200 0.111 0.000 2.265 41 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 41 E C 1.685 178.355 176.600 0.116 0.000 0.996 41 E CA 0.622 57.086 56.400 0.106 0.000 0.832 41 E CB 0.016 29.784 29.700 0.113 0.000 0.756 41 E HN 0.336 nan 8.360 nan 0.000 0.491 42 K N 0.060 120.551 120.400 0.152 0.000 2.365 42 K HA -0.007 4.313 4.320 -0.001 0.000 0.199 42 K C -0.073 176.406 176.600 -0.202 0.000 1.045 42 K CA 0.485 56.768 56.287 -0.006 0.000 0.962 42 K CB 0.110 32.603 32.500 -0.012 0.000 0.759 42 K HN 0.092 nan 8.250 nan 0.000 0.469 43 F N 1.789 121.743 119.950 0.006 0.000 2.303 43 F HA 0.145 4.672 4.527 -0.001 0.000 0.368 43 F C 1.017 176.726 175.800 -0.151 0.000 1.105 43 F CA -0.662 57.280 58.000 -0.096 0.000 1.153 43 F CB 0.882 39.877 39.000 -0.008 0.000 1.362 43 F HN -0.136 nan 8.300 nan 0.000 0.511 44 D N 1.165 121.541 120.400 -0.040 0.000 2.309 44 D HA -0.154 4.485 4.640 -0.001 0.000 0.212 44 D C 2.255 178.502 176.300 -0.088 0.000 0.968 44 D CA 0.899 54.873 54.000 -0.044 0.000 0.882 44 D CB 0.029 40.794 40.800 -0.057 0.000 0.918 44 D HN 0.484 nan 8.370 nan 0.000 0.503 45 R N -0.530 119.826 120.500 -0.240 0.000 2.193 45 R HA -0.056 4.283 4.340 -0.001 0.000 0.213 45 R C 0.853 176.914 176.300 -0.397 0.000 1.055 45 R CA 0.864 56.699 56.100 -0.441 0.000 0.995 45 R CB 0.114 29.938 30.300 -0.794 0.000 0.893 45 R HN 0.062 nan 8.270 nan 0.000 0.459 46 F N -0.882 119.154 119.950 0.145 0.000 2.767 46 F HA 0.272 4.799 4.527 -0.001 0.000 0.323 46 F C 1.405 177.139 175.800 -0.110 0.000 1.091 46 F CA -0.471 57.526 58.000 -0.005 0.000 1.192 46 F CB 0.096 38.960 39.000 -0.228 0.000 1.056 46 F HN -0.146 nan 8.300 nan 0.000 0.571 47 K N 1.240 121.725 120.400 0.142 0.000 2.293 47 K HA -0.227 4.093 4.320 -0.001 0.000 0.204 47 K C 1.826 178.457 176.600 0.051 0.000 1.045 47 K CA 2.064 58.387 56.287 0.060 0.000 0.933 47 K CB -0.555 31.991 32.500 0.077 0.000 0.736 47 K HN 0.470 nan 8.250 nan 0.000 0.463 48 H N -0.632 118.441 119.070 0.004 0.000 2.539 48 H HA 0.124 4.679 4.556 -0.001 0.000 0.269 48 H C -0.073 175.256 175.328 0.001 0.000 0.980 48 H CA -0.229 55.821 56.048 0.002 0.000 1.152 48 H CB -0.453 29.314 29.762 0.009 0.000 1.407 48 H HN 0.104 nan 8.280 nan 0.000 0.564 49 L N 2.127 123.007 121.223 -0.572 0.000 2.369 49 L HA 0.111 4.450 4.340 -0.001 0.000 0.279 49 L C 1.076 177.829 176.870 -0.195 0.000 1.108 49 L CA -0.032 54.566 54.840 -0.403 0.000 0.852 49 L CB 1.050 42.891 42.059 -0.365 0.000 1.169 49 L HN 0.109 nan 8.230 nan 0.000 0.452 50 K N 0.953 121.281 120.400 -0.120 0.000 2.242 50 K HA 0.066 4.385 4.320 -0.001 0.000 0.200 50 K C 0.695 177.260 176.600 -0.058 0.000 1.050 50 K CA 0.613 56.858 56.287 -0.070 0.000 0.981 50 K CB 0.385 32.863 32.500 -0.037 0.000 0.795 50 K HN 0.767 nan 8.250 nan 0.000 0.477 51 T N -2.738 111.781 114.554 -0.058 0.000 2.864 51 T HA 0.200 4.549 4.350 -0.001 0.000 0.289 51 T C 0.743 175.416 174.700 -0.045 0.000 1.082 51 T CA -0.921 61.153 62.100 -0.043 0.000 1.009 51 T CB 2.162 71.010 68.868 -0.033 0.000 1.234 51 T HN 0.057 nan 8.240 nan 0.000 0.526 52 E N 0.120 120.299 120.200 -0.035 0.000 2.150 52 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 52 E C 2.176 178.753 176.600 -0.038 0.000 0.985 52 E CA 1.100 57.480 56.400 -0.034 0.000 0.814 52 E CB -0.463 29.217 29.700 -0.032 0.000 0.752 52 E HN 0.739 nan 8.360 nan 0.000 0.466 53 A N 1.267 124.066 122.820 -0.035 0.000 1.902 53 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 53 A C 1.925 179.488 177.584 -0.035 0.000 1.181 53 A CA 1.656 53.674 52.037 -0.032 0.000 0.623 53 A CB -0.475 18.510 19.000 -0.025 0.000 0.818 53 A HN 0.326 nan 8.150 nan 0.000 0.443 54 E N -0.724 119.452 120.200 -0.040 0.000 2.072 54 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 54 E C 2.094 178.657 176.600 -0.062 0.000 0.985 54 E CA 1.353 57.725 56.400 -0.046 0.000 0.801 54 E CB -0.279 29.384 29.700 -0.061 0.000 0.750 54 E HN 0.663 nan 8.360 nan 0.000 0.452 55 M N 0.694 120.249 119.600 -0.074 0.000 2.117 55 M HA -0.192 4.288 4.480 -0.001 0.000 0.262 55 M C 2.131 178.383 176.300 -0.080 0.000 1.065 55 M CA 1.540 56.787 55.300 -0.088 0.000 1.114 55 M CB -0.150 32.418 32.600 -0.054 0.000 1.361 55 M HN -0.060 nan 8.290 nan 0.000 0.408 56 K N 0.043 120.407 120.400 -0.060 0.000 2.147 56 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 56 K C 1.852 178.425 176.600 -0.045 0.000 1.049 56 K CA 1.331 57.585 56.287 -0.056 0.000 0.936 56 K CB -0.183 32.288 32.500 -0.048 0.000 0.722 56 K HN 0.305 nan 8.250 nan 0.000 0.446 57 A N 0.927 123.726 122.820 -0.035 0.000 2.169 57 A HA 0.002 4.321 4.320 -0.001 0.000 0.212 57 A C 1.054 178.635 177.584 -0.006 0.000 1.153 57 A CA 0.105 52.132 52.037 -0.017 0.000 0.756 57 A CB 0.095 19.089 19.000 -0.009 0.000 0.813 57 A HN 0.133 nan 8.150 nan 0.000 0.471 58 S N 0.041 115.729 115.700 -0.019 0.000 2.455 58 S HA 0.190 4.659 4.470 -0.001 0.000 0.278 58 S C 0.942 175.548 174.600 0.009 0.000 1.216 58 S CA -0.219 57.984 58.200 0.005 0.000 1.055 58 S CB 0.593 63.778 63.200 -0.026 0.000 0.939 58 S HN 0.426 nan 8.310 nan 0.000 0.494 59 E N 3.771 123.997 120.200 0.044 0.000 2.150 59 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 59 E C 1.242 177.891 176.600 0.082 0.000 0.985 59 E CA 1.341 57.771 56.400 0.049 0.000 0.814 59 E CB -0.057 29.677 29.700 0.056 0.000 0.752 59 E HN 0.805 nan 8.360 nan 0.000 0.466 60 D N -0.503 119.981 120.400 0.140 0.000 2.097 60 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 60 D C 1.904 178.351 176.300 0.245 0.000 0.989 60 D CA 0.793 54.945 54.000 0.255 0.000 0.827 60 D CB -0.084 40.957 40.800 0.402 0.000 0.966 60 D HN 0.179 nan 8.370 nan 0.000 0.456 61 L N 0.211 121.411 121.223 -0.039 0.000 2.083 61 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 61 L C 2.213 178.998 176.870 -0.143 0.000 1.083 61 L CA 1.350 55.903 54.840 -0.479 0.000 0.752 61 L CB -0.155 41.529 42.059 -0.625 0.000 0.899 61 L HN -0.044 nan 8.230 nan 0.000 0.433 62 K N -0.004 120.360 120.400 -0.061 0.000 2.057 62 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 62 K C 2.089 178.705 176.600 0.028 0.000 1.049 62 K CA 1.198 57.469 56.287 -0.026 0.000 0.931 62 K CB 0.061 32.550 32.500 -0.018 0.000 0.714 62 K HN 0.266 nan 8.250 nan 0.000 0.440 63 K N -0.132 120.316 120.400 0.081 0.000 2.057 63 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 63 K C 2.135 178.825 176.600 0.150 0.000 1.049 63 K CA 1.425 57.779 56.287 0.112 0.000 0.931 63 K CB -0.774 31.812 32.500 0.144 0.000 0.714 63 K HN 0.339 nan 8.250 nan 0.000 0.440 64 H N 0.383 119.533 119.070 0.133 0.000 2.387 64 H HA -0.037 4.519 4.556 -0.001 0.000 0.299 64 H C 1.979 177.374 175.328 0.110 0.000 1.090 64 H CA 1.934 58.091 56.048 0.182 0.000 1.332 64 H CB -0.463 29.500 29.762 0.336 0.000 1.386 64 H HN 0.277 nan 8.280 nan 0.000 0.516 65 G N -0.286 108.503 108.800 -0.018 0.000 2.442 65 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 65 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 65 G C 1.847 176.709 174.900 -0.062 0.000 1.141 65 G CA 1.152 46.206 45.100 -0.077 0.000 0.763 65 G HN 0.384 nan 8.290 nan 0.000 0.554 66 V N 0.822 120.721 119.914 -0.026 0.000 2.343 66 V HA -0.176 3.944 4.120 -0.001 0.000 0.247 66 V C 3.151 179.239 176.094 -0.009 0.000 1.051 66 V CA 2.331 64.627 62.300 -0.006 0.000 1.036 66 V CB -0.873 30.958 31.823 0.014 0.000 0.654 66 V HN 0.383 nan 8.190 nan 0.000 0.451 67 T N 0.032 114.567 114.554 -0.031 0.000 2.720 67 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 67 T C 1.937 176.604 174.700 -0.056 0.000 1.037 67 T CA 1.735 63.819 62.100 -0.027 0.000 1.144 67 T CB -0.232 68.632 68.868 -0.007 0.000 0.864 67 T HN 0.284 nan 8.240 nan 0.000 0.444 68 V N 1.445 121.266 119.914 -0.156 0.000 2.295 68 V HA -0.099 4.021 4.120 -0.001 0.000 0.246 68 V C 2.482 178.582 176.094 0.010 0.000 1.049 68 V CA 1.484 63.737 62.300 -0.078 0.000 1.024 68 V CB -0.617 31.149 31.823 -0.095 0.000 0.648 68 V HN 0.447 nan 8.190 nan 0.000 0.447 69 L N -0.497 120.752 121.223 0.044 0.000 2.156 69 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 69 L C 2.591 179.585 176.870 0.207 0.000 1.095 69 L CA 1.606 56.547 54.840 0.169 0.000 0.770 69 L CB -0.939 41.196 42.059 0.125 0.000 0.914 69 L HN 0.374 nan 8.230 nan 0.000 0.439 70 T N 0.127 114.747 114.554 0.109 0.000 2.777 70 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 70 T C 2.050 176.793 174.700 0.071 0.000 1.040 70 T CA 1.332 63.494 62.100 0.103 0.000 1.141 70 T CB -0.146 68.760 68.868 0.064 0.000 0.868 70 T HN 0.431 nan 8.240 nan 0.000 0.444 71 A N 1.214 124.057 122.820 0.040 0.000 1.902 71 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 71 A C 2.235 179.781 177.584 -0.063 0.000 1.181 71 A CA 1.252 53.294 52.037 0.008 0.000 0.623 71 A CB -0.771 18.243 19.000 0.024 0.000 0.818 71 A HN 0.402 nan 8.150 nan 0.000 0.443 72 L N 0.055 121.217 121.223 -0.101 0.000 2.056 72 L HA 0.035 4.374 4.340 -0.001 0.000 0.207 72 L C 2.378 179.026 176.870 -0.371 0.000 1.078 72 L CA 2.216 56.883 54.840 -0.288 0.000 0.749 72 L CB -1.050 40.840 42.059 -0.282 0.000 0.901 72 L HN 0.291 nan 8.230 nan 0.000 0.433 73 G N -1.011 107.680 108.800 -0.182 0.000 2.422 73 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 73 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 73 G C 1.600 176.390 174.900 -0.185 0.000 1.146 73 G CA 0.768 45.721 45.100 -0.245 0.000 0.769 73 G HN 0.619 nan 8.290 nan 0.000 0.547 74 A N 0.535 123.309 122.820 -0.077 0.000 1.933 74 A HA 0.079 4.399 4.320 -0.001 0.000 0.218 74 A C 2.388 179.921 177.584 -0.085 0.000 1.175 74 A CA 1.201 53.207 52.037 -0.052 0.000 0.628 74 A CB -0.293 18.701 19.000 -0.010 0.000 0.814 74 A HN 0.389 nan 8.150 nan 0.000 0.444 75 I N -0.452 120.045 120.570 -0.122 0.000 2.233 75 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 75 I C 2.315 178.368 176.117 -0.107 0.000 1.093 75 I CA 0.996 62.244 61.300 -0.086 0.000 1.380 75 I CB -0.282 37.626 38.000 -0.153 0.000 1.067 75 I HN 0.275 nan 8.210 nan 0.000 0.413 76 L N 0.429 121.508 121.223 -0.240 0.000 2.083 76 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 76 L C 2.325 179.038 176.870 -0.261 0.000 1.083 76 L CA 1.467 56.178 54.840 -0.215 0.000 0.752 76 L CB -0.576 41.225 42.059 -0.430 0.000 0.899 76 L HN 0.181 nan 8.230 nan 0.000 0.433 77 K N -0.304 119.958 120.400 -0.230 0.000 2.362 77 K HA -0.099 4.221 4.320 -0.001 0.000 0.200 77 K C 1.767 178.234 176.600 -0.221 0.000 1.046 77 K CA 0.516 56.693 56.287 -0.184 0.000 0.952 77 K CB 0.107 32.548 32.500 -0.097 0.000 0.753 77 K HN 0.076 nan 8.250 nan 0.000 0.466 78 K N 0.875 121.145 120.400 -0.217 0.000 2.432 78 K HA 0.001 4.320 4.320 -0.001 0.000 0.196 78 K C 0.060 176.440 176.600 -0.367 0.000 1.038 78 K CA 0.459 56.635 56.287 -0.185 0.000 0.986 78 K CB 0.073 32.539 32.500 -0.057 0.000 0.782 78 K HN 0.078 nan 8.250 nan 0.000 0.485 79 K N -0.266 119.641 120.400 -0.821 0.000 3.077 79 K HA -0.250 4.070 4.320 -0.001 0.000 0.264 79 K C 0.655 176.612 176.600 -1.071 0.000 1.008 79 K CA 0.300 55.510 56.287 -1.795 0.000 0.740 79 K CB -1.895 29.768 32.500 -1.395 0.000 1.273 79 K HN 0.475 nan 8.250 nan 0.000 0.477 80 G N -0.563 107.875 108.800 -0.603 0.000 2.232 80 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.226 80 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.226 80 G C -0.128 174.277 174.900 -0.824 0.000 0.996 80 G CA 0.276 45.085 45.100 -0.485 0.000 0.626 80 G HN 0.563 nan 8.290 nan 0.000 0.509 81 H N 1.152 119.993 119.070 -0.381 0.000 2.553 81 H HA 0.457 5.013 4.556 -0.000 0.000 0.222 81 H C 1.285 176.515 175.328 -0.164 0.000 1.779 81 H CA 0.332 56.227 56.048 -0.254 0.000 1.241 81 H CB -0.406 29.253 29.762 -0.173 0.000 1.647 81 H HN 0.757 nan 8.280 nan 0.000 0.523 82 H N -0.129 118.952 119.070 0.018 0.000 2.581 82 H HA 0.073 4.628 4.556 -0.001 0.000 0.275 82 H C 0.798 176.147 175.328 0.036 0.000 1.126 82 H CA -0.175 55.887 56.048 0.023 0.000 1.097 82 H CB 0.640 30.415 29.762 0.021 0.000 1.626 82 H HN 0.444 nan 8.280 nan 0.000 0.565 83 E N 1.910 122.245 120.200 0.224 0.000 2.097 83 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 83 E C 2.022 178.693 176.600 0.119 0.000 1.000 83 E CA 1.364 57.868 56.400 0.173 0.000 0.804 83 E CB -0.491 29.267 29.700 0.097 0.000 0.740 83 E HN 0.509 nan 8.360 nan 0.000 0.454 84 A N 1.456 124.333 122.820 0.095 0.000 1.902 84 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 84 A C 2.031 179.658 177.584 0.072 0.000 1.181 84 A CA 1.768 53.847 52.037 0.070 0.000 0.623 84 A CB -0.418 18.614 19.000 0.053 0.000 0.818 84 A HN 0.212 nan 8.150 nan 0.000 0.443 85 E N -0.616 119.635 120.200 0.085 0.000 2.152 85 E HA -0.057 4.292 4.350 -0.001 0.000 0.192 85 E C 1.736 178.377 176.600 0.069 0.000 0.983 85 E CA 0.545 56.988 56.400 0.072 0.000 0.818 85 E CB -0.243 29.498 29.700 0.068 0.000 0.758 85 E HN 0.439 nan 8.360 nan 0.000 0.467 86 L N 0.741 122.007 121.223 0.071 0.000 2.156 86 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 86 L C 1.757 178.658 176.870 0.052 0.000 1.095 86 L CA 1.545 56.409 54.840 0.040 0.000 0.770 86 L CB -0.195 41.866 42.059 0.002 0.000 0.914 86 L HN -0.035 nan 8.230 nan 0.000 0.439 87 K N -0.226 120.212 120.400 0.063 0.000 2.001 87 K HA -0.168 4.151 4.320 -0.001 0.000 0.214 87 K C -0.514 176.129 176.600 0.072 0.000 1.050 87 K CA 2.124 58.449 56.287 0.063 0.000 0.934 87 K CB -1.264 31.269 32.500 0.056 0.000 0.718 87 K HN 0.331 nan 8.250 nan 0.000 0.443 88 P HA -0.145 nan 4.420 nan 0.000 0.221 88 P C 1.346 178.720 177.300 0.123 0.000 1.150 88 P CA 0.992 64.142 63.100 0.083 0.000 0.800 88 P CB 0.144 31.890 31.700 0.077 0.000 0.787 89 L N 0.322 121.620 121.223 0.126 0.000 2.072 89 L HA 0.029 4.368 4.340 -0.001 0.000 0.205 89 L C 2.554 179.545 176.870 0.201 0.000 1.079 89 L CA 1.858 56.792 54.840 0.156 0.000 0.752 89 L CB -1.392 40.711 42.059 0.074 0.000 0.906 89 L HN -0.109 nan 8.230 nan 0.000 0.436 90 A N -1.097 121.815 122.820 0.153 0.000 1.933 90 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 90 A C 2.307 180.027 177.584 0.227 0.000 1.175 90 A CA 1.771 53.958 52.037 0.249 0.000 0.628 90 A CB -0.675 18.433 19.000 0.181 0.000 0.814 90 A HN 0.641 nan 8.150 nan 0.000 0.444 91 Q N 0.353 120.227 119.800 0.125 0.000 2.050 91 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 91 Q C 2.294 178.279 176.000 -0.024 0.000 0.980 91 Q CA 2.384 58.208 55.803 0.035 0.000 0.840 91 Q CB -0.208 28.541 28.738 0.019 0.000 0.898 91 Q HN 0.775 nan 8.270 nan 0.000 0.424 92 S N -0.767 114.954 115.700 0.036 0.000 2.383 92 S HA -0.170 4.300 4.470 -0.001 0.000 0.227 92 S C 1.525 175.975 174.600 -0.250 0.000 1.026 92 S CA 1.290 59.409 58.200 -0.134 0.000 0.981 92 S CB -0.533 62.655 63.200 -0.019 0.000 0.818 92 S HN 0.519 nan 8.310 nan 0.000 0.472 93 H N 1.626 120.703 119.070 0.013 0.000 2.470 93 H HA 0.448 5.003 4.556 -0.001 0.000 0.289 93 H C 2.360 177.558 175.328 -0.217 0.000 1.033 93 H CA 0.927 57.034 56.048 0.098 0.000 1.331 93 H CB -0.473 29.481 29.762 0.320 0.000 1.414 93 H HN 0.587 nan 8.280 nan 0.000 0.545 94 A N -0.427 122.199 122.820 -0.324 0.000 1.903 94 A HA -0.057 4.263 4.320 -0.001 0.000 0.213 94 A C 2.138 179.200 177.584 -0.869 0.000 1.185 94 A CA 1.703 53.151 52.037 -0.981 0.000 0.628 94 A CB -0.318 18.217 19.000 -0.775 0.000 0.830 94 A HN 0.394 nan 8.150 nan 0.000 0.446 95 T N -1.228 113.034 114.554 -0.488 0.000 3.021 95 T HA 0.076 4.425 4.350 -0.001 0.000 0.245 95 T C 1.939 176.428 174.700 -0.353 0.000 1.028 95 T CA 1.200 63.074 62.100 -0.377 0.000 1.139 95 T CB 0.101 68.826 68.868 -0.237 0.000 0.884 95 T HN 0.468 nan 8.240 nan 0.000 0.457 96 K N 0.203 120.352 120.400 -0.418 0.000 2.063 96 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 96 K C 2.174 178.533 176.600 -0.401 0.000 1.039 96 K CA 0.661 56.684 56.287 -0.440 0.000 0.957 96 K CB 0.066 32.215 32.500 -0.585 0.000 0.764 96 K HN 0.280 nan 8.250 nan 0.000 0.447 97 H N 0.597 119.499 119.070 -0.280 0.000 2.482 97 H HA 0.119 4.674 4.556 -0.001 0.000 0.286 97 H C 0.012 175.184 175.328 -0.260 0.000 1.017 97 H CA 0.678 56.549 56.048 -0.294 0.000 1.322 97 H CB 0.168 29.682 29.762 -0.413 0.000 1.426 97 H HN 0.045 nan 8.280 nan 0.000 0.546 98 K N 0.570 120.809 120.400 -0.268 0.000 3.939 98 K HA -0.107 4.212 4.320 -0.001 0.000 0.281 98 K C -1.165 175.382 176.600 -0.089 0.000 0.981 98 K CA 0.152 56.226 56.287 -0.355 0.000 0.833 98 K CB -1.454 30.908 32.500 -0.231 0.000 1.501 98 K HN 0.201 nan 8.250 nan 0.000 0.445 99 I N 2.199 122.778 120.570 0.016 0.000 2.307 99 I HA 0.243 4.412 4.170 -0.001 0.000 0.289 99 I C -1.737 174.569 176.117 0.316 0.000 1.021 99 I CA -2.778 58.641 61.300 0.199 0.000 1.224 99 I CB 0.634 38.852 38.000 0.363 0.000 1.376 99 I HN 0.072 nan 8.210 nan 0.000 0.470 100 P HA 0.156 nan 4.420 nan 0.000 0.272 100 P C 1.199 178.510 177.300 0.018 0.000 1.223 100 P CA -0.374 62.716 63.100 -0.017 0.000 0.784 100 P CB 1.467 32.958 31.700 -0.350 0.000 0.923 101 I N 1.464 122.048 120.570 0.025 0.000 2.248 101 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 101 I C 2.245 178.285 176.117 -0.129 0.000 1.107 101 I CA 1.859 63.114 61.300 -0.074 0.000 1.373 101 I CB -1.418 36.505 38.000 -0.128 0.000 1.055 101 I HN 0.461 nan 8.210 nan 0.000 0.418 102 K N 1.171 121.451 120.400 -0.200 0.000 2.113 102 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 102 K C 2.053 178.342 176.600 -0.519 0.000 1.047 102 K CA 1.750 57.820 56.287 -0.362 0.000 0.928 102 K CB -0.486 31.823 32.500 -0.319 0.000 0.716 102 K HN 0.197 nan 8.250 nan 0.000 0.446 103 Y N 0.562 120.626 120.300 -0.394 0.000 2.373 103 Y HA 0.021 4.571 4.550 -0.001 0.000 0.293 103 Y C 1.917 177.799 175.900 -0.029 0.000 1.129 103 Y CA 0.515 58.501 58.100 -0.190 0.000 1.226 103 Y CB -0.450 38.075 38.460 0.109 0.000 1.000 103 Y HN 0.005 nan 8.280 nan 0.000 0.549 104 L N -0.551 120.751 121.223 0.131 0.000 2.156 104 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 104 L C 2.117 179.045 176.870 0.097 0.000 1.095 104 L CA 1.098 56.023 54.840 0.141 0.000 0.770 104 L CB -0.393 41.704 42.059 0.065 0.000 0.914 104 L HN 0.155 nan 8.230 nan 0.000 0.439 105 E N -0.164 120.022 120.200 -0.024 0.000 2.072 105 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 105 E C 2.153 178.830 176.600 0.128 0.000 0.985 105 E CA 1.064 57.465 56.400 0.003 0.000 0.801 105 E CB -0.043 29.601 29.700 -0.093 0.000 0.750 105 E HN 0.289 nan 8.360 nan 0.000 0.452 106 F N 0.763 120.713 119.950 -0.001 0.000 2.126 106 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 106 F C 2.294 178.109 175.800 0.025 0.000 1.096 106 F CA 0.654 58.586 58.000 -0.113 0.000 1.255 106 F CB -0.759 38.018 39.000 -0.371 0.000 0.997 106 F HN 0.040 nan 8.300 nan 0.000 0.479 107 I N -0.977 119.750 120.570 0.262 0.000 2.546 107 I HA -0.242 3.927 4.170 -0.001 0.000 0.255 107 I C 2.214 178.431 176.117 0.166 0.000 1.163 107 I CA 0.829 62.243 61.300 0.190 0.000 1.457 107 I CB -0.194 37.921 38.000 0.192 0.000 1.092 107 I HN -0.012 nan 8.210 nan 0.000 0.434 108 S N 0.364 116.170 115.700 0.176 0.000 2.368 108 S HA -0.254 4.215 4.470 -0.001 0.000 0.225 108 S C 1.848 176.549 174.600 0.168 0.000 1.030 108 S CA 1.636 59.932 58.200 0.159 0.000 0.999 108 S CB -0.280 63.012 63.200 0.153 0.000 0.844 108 S HN 0.554 nan 8.310 nan 0.000 0.459 109 E N 1.239 121.552 120.200 0.188 0.000 2.077 109 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 109 E C 2.103 178.814 176.600 0.186 0.000 0.989 109 E CA 1.017 57.533 56.400 0.193 0.000 0.800 109 E CB -0.230 29.606 29.700 0.227 0.000 0.746 109 E HN 0.474 nan 8.360 nan 0.000 0.452 110 A N 1.017 123.933 122.820 0.160 0.000 1.898 110 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 110 A C 2.148 179.817 177.584 0.142 0.000 1.181 110 A CA 1.158 53.266 52.037 0.119 0.000 0.620 110 A CB -0.539 18.495 19.000 0.056 0.000 0.819 110 A HN 0.324 nan 8.150 nan 0.000 0.442 111 I N -0.422 120.228 120.570 0.134 0.000 2.179 111 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 111 I C 2.281 178.469 176.117 0.118 0.000 1.088 111 I CA 1.338 62.714 61.300 0.127 0.000 1.357 111 I CB -0.267 37.818 38.000 0.142 0.000 1.051 111 I HN 0.297 nan 8.210 nan 0.000 0.409 112 I N -0.110 120.564 120.570 0.172 0.000 2.286 112 I HA -0.343 3.826 4.170 -0.001 0.000 0.248 112 I C 2.623 178.855 176.117 0.192 0.000 1.115 112 I CA 1.536 62.973 61.300 0.227 0.000 1.392 112 I CB -0.482 37.693 38.000 0.292 0.000 1.065 112 I HN 0.299 nan 8.210 nan 0.000 0.418 113 H N 0.426 119.557 119.070 0.103 0.000 2.321 113 H HA -0.140 4.415 4.556 -0.001 0.000 0.300 113 H C 2.153 177.524 175.328 0.072 0.000 1.087 113 H CA 2.056 58.159 56.048 0.092 0.000 1.319 113 H CB -0.039 29.757 29.762 0.056 0.000 1.379 113 H HN 0.036 nan 8.280 nan 0.000 0.501 114 V N 0.746 120.726 119.914 0.111 0.000 2.358 114 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 114 V C 2.629 178.670 176.094 -0.087 0.000 1.047 114 V CA 1.733 64.041 62.300 0.014 0.000 1.035 114 V CB -0.557 31.298 31.823 0.055 0.000 0.658 114 V HN 0.428 nan 8.190 nan 0.000 0.452 115 L N -0.458 120.668 121.223 -0.161 0.000 2.046 115 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 115 L C 2.595 179.242 176.870 -0.372 0.000 1.077 115 L CA 2.108 56.734 54.840 -0.356 0.000 0.747 115 L CB -0.889 40.587 42.059 -0.971 0.000 0.896 115 L HN 0.459 nan 8.230 nan 0.000 0.432 116 H N -0.238 118.632 119.070 -0.333 0.000 2.353 116 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 116 H C 2.417 177.699 175.328 -0.076 0.000 1.090 116 H CA 1.916 57.985 56.048 0.036 0.000 1.327 116 H CB 0.163 30.007 29.762 0.136 0.000 1.383 116 H HN 0.107 nan 8.280 nan 0.000 0.508 117 S N -0.275 115.317 115.700 -0.180 0.000 2.368 117 S HA -0.043 4.426 4.470 -0.001 0.000 0.224 117 S C 2.027 176.467 174.600 -0.267 0.000 1.029 117 S CA 1.267 59.320 58.200 -0.245 0.000 0.988 117 S CB -0.007 63.056 63.200 -0.229 0.000 0.838 117 S HN 0.473 nan 8.310 nan 0.000 0.462 118 R N -0.180 120.125 120.500 -0.324 0.000 2.210 118 R HA 0.133 4.473 4.340 -0.001 0.000 0.203 118 R C 0.126 176.000 176.300 -0.710 0.000 1.010 118 R CA 0.671 56.453 56.100 -0.531 0.000 1.008 118 R CB 0.142 30.029 30.300 -0.687 0.000 0.923 118 R HN 0.383 nan 8.270 nan 0.000 0.469 119 H N 0.038 119.053 119.070 -0.093 0.000 2.535 119 H HA 0.178 4.734 4.556 -0.001 0.000 0.232 119 H C -1.928 173.411 175.328 0.019 0.000 1.405 119 H CA -1.838 54.189 56.048 -0.036 0.000 1.224 119 H CB 0.970 30.709 29.762 -0.038 0.000 1.763 119 H HN 0.063 nan 8.280 nan 0.000 0.529 120 P HA -0.130 nan 4.420 nan 0.000 0.216 120 P C 1.722 179.074 177.300 0.086 0.000 1.150 120 P CA 1.296 64.398 63.100 0.003 0.000 0.837 120 P CB 0.036 31.675 31.700 -0.102 0.000 0.786 121 G N -0.648 108.206 108.800 0.090 0.000 2.534 121 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 121 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 121 G C 1.355 176.345 174.900 0.149 0.000 1.128 121 G CA 0.256 45.415 45.100 0.099 0.000 0.784 121 G HN 0.254 nan 8.290 nan 0.000 0.542 122 N N -0.684 118.144 118.700 0.214 0.000 2.204 122 N HA 0.168 4.907 4.740 -0.001 0.000 0.219 122 N C -0.878 174.848 175.510 0.360 0.000 1.151 122 N CA -0.282 52.930 53.050 0.270 0.000 0.867 122 N CB 0.724 39.349 38.487 0.230 0.000 1.043 122 N HN 0.211 nan 8.380 nan 0.000 0.516 123 F N 0.862 120.879 119.950 0.112 0.000 2.566 123 F HA 0.449 4.975 4.527 -0.001 0.000 0.347 123 F C 0.861 176.729 175.800 0.113 0.000 1.515 123 F CA -0.927 57.145 58.000 0.120 0.000 1.103 123 F CB 0.114 39.203 39.000 0.148 0.000 1.385 123 F HN -0.167 nan 8.300 nan 0.000 0.560 124 G N 0.494 109.306 108.800 0.021 0.000 2.570 124 G HA2 0.357 4.316 3.960 -0.001 0.000 0.276 124 G HA3 0.357 4.316 3.960 -0.001 0.000 0.276 124 G C 1.099 175.914 174.900 -0.142 0.000 1.346 124 G CA 0.015 45.104 45.100 -0.019 0.000 1.034 124 G HN 0.514 nan 8.290 nan 0.000 0.512 125 A N -0.657 122.110 122.820 -0.089 0.000 1.883 125 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 125 A C 2.022 179.516 177.584 -0.151 0.000 1.186 125 A CA 2.313 54.281 52.037 -0.115 0.000 0.624 125 A CB -0.522 18.443 19.000 -0.060 0.000 0.822 125 A HN 0.532 nan 8.150 nan 0.000 0.444 126 D N -0.019 120.311 120.400 -0.117 0.000 2.117 126 D HA -0.028 4.611 4.640 -0.001 0.000 0.198 126 D C 2.249 178.458 176.300 -0.151 0.000 0.982 126 D CA 1.530 55.463 54.000 -0.111 0.000 0.828 126 D CB -0.506 40.251 40.800 -0.073 0.000 0.967 126 D HN 0.425 nan 8.370 nan 0.000 0.464 127 A N 0.785 123.498 122.820 -0.178 0.000 1.933 127 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 127 A C 2.146 179.475 177.584 -0.426 0.000 1.175 127 A CA 1.764 53.685 52.037 -0.193 0.000 0.628 127 A CB -0.678 18.272 19.000 -0.083 0.000 0.814 127 A HN 0.249 nan 8.150 nan 0.000 0.444 128 Q N -0.620 118.729 119.800 -0.751 0.000 2.079 128 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 128 Q C 2.031 177.865 176.000 -0.277 0.000 0.974 128 Q CA 1.537 56.849 55.803 -0.819 0.000 0.840 128 Q CB -0.523 27.795 28.738 -0.701 0.000 0.898 128 Q HN 0.564 nan 8.270 nan 0.000 0.430 129 G N 0.245 108.920 108.800 -0.209 0.000 2.422 129 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 129 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 129 G C 1.425 176.254 174.900 -0.118 0.000 1.146 129 G CA 0.851 45.876 45.100 -0.126 0.000 0.769 129 G HN 0.494 nan 8.290 nan 0.000 0.547 130 A N 0.215 122.954 122.820 -0.134 0.000 1.898 130 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 130 A C 2.308 179.820 177.584 -0.121 0.000 1.181 130 A CA 2.157 54.104 52.037 -0.149 0.000 0.620 130 A CB -0.355 18.566 19.000 -0.133 0.000 0.819 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.664 120.250 119.600 -0.022 0.000 2.117 131 M HA -0.133 4.347 4.480 -0.001 0.000 0.262 131 M C 1.696 178.029 176.300 0.054 0.000 1.065 131 M CA 2.237 57.588 55.300 0.085 0.000 1.114 131 M CB -0.806 31.996 32.600 0.336 0.000 1.361 131 M HN 0.518 nan 8.290 nan 0.000 0.408 132 N N -0.059 118.663 118.700 0.037 0.000 2.166 132 N HA -0.205 4.535 4.740 -0.001 0.000 0.186 132 N C 1.716 177.222 175.510 -0.006 0.000 1.019 132 N CA 1.760 54.832 53.050 0.036 0.000 0.856 132 N CB -0.203 38.297 38.487 0.021 0.000 0.993 132 N HN 0.475 nan 8.380 nan 0.000 0.426 133 K N -0.503 119.859 120.400 -0.063 0.000 2.097 133 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 133 K C 1.849 178.384 176.600 -0.108 0.000 1.049 133 K CA 1.166 57.394 56.287 -0.098 0.000 0.933 133 K CB -0.239 32.162 32.500 -0.164 0.000 0.717 133 K HN 0.286 nan 8.250 nan 0.000 0.442 134 A N 0.862 123.589 122.820 -0.154 0.000 1.930 134 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 134 A C 2.013 179.633 177.584 0.060 0.000 1.175 134 A CA 1.147 53.114 52.037 -0.117 0.000 0.627 134 A CB -0.474 18.433 19.000 -0.155 0.000 0.815 134 A HN 0.272 nan 8.150 nan 0.000 0.443 135 L N -0.875 120.383 121.223 0.058 0.000 2.156 135 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 135 L C 2.506 179.477 176.870 0.168 0.000 1.095 135 L CA 1.157 56.078 54.840 0.136 0.000 0.770 135 L CB -0.550 41.575 42.059 0.110 0.000 0.914 135 L HN 0.453 nan 8.230 nan 0.000 0.439 136 E N 0.187 120.437 120.200 0.083 0.000 2.077 136 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 136 E C 2.111 178.740 176.600 0.048 0.000 0.989 136 E CA 1.070 57.499 56.400 0.047 0.000 0.800 136 E CB -0.125 29.582 29.700 0.013 0.000 0.746 136 E HN 0.248 nan 8.360 nan 0.000 0.452 137 L N 0.783 122.053 121.223 0.078 0.000 2.017 137 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 137 L C 2.159 179.118 176.870 0.149 0.000 1.073 137 L CA 1.574 56.483 54.840 0.115 0.000 0.745 137 L CB -0.656 41.505 42.059 0.169 0.000 0.894 137 L HN 0.079 nan 8.230 nan 0.000 0.432 138 F N 0.651 120.613 119.950 0.020 0.000 2.091 138 F HA -0.252 4.276 4.527 0.000 0.000 0.299 138 F C 2.541 178.272 175.800 -0.116 0.000 1.103 138 F CA 1.958 59.902 58.000 -0.094 0.000 1.228 138 F CB -0.409 38.529 39.000 -0.102 0.000 0.984 138 F HN 0.047 nan 8.300 nan 0.000 0.477 139 R N 0.305 120.649 120.500 -0.260 0.000 2.096 139 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 139 R C 2.392 178.507 176.300 -0.308 0.000 1.127 139 R CA 1.622 57.498 56.100 -0.374 0.000 0.968 139 R CB -0.528 29.686 30.300 -0.143 0.000 0.861 139 R HN 0.351 nan 8.270 nan 0.000 0.440 140 K N 0.946 121.245 120.400 -0.168 0.000 2.057 140 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 140 K C 1.235 177.751 176.600 -0.139 0.000 1.050 140 K CA 1.899 58.112 56.287 -0.123 0.000 0.935 140 K CB 0.055 32.523 32.500 -0.052 0.000 0.715 140 K HN -0.023 nan 8.250 nan 0.000 0.439 141 D N 0.792 121.116 120.400 -0.127 0.000 2.144 141 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 141 D C 1.893 178.068 176.300 -0.208 0.000 0.978 141 D CA 0.709 54.653 54.000 -0.094 0.000 0.833 141 D CB 0.025 40.856 40.800 0.052 0.000 0.961 141 D HN 0.199 nan 8.370 nan 0.000 0.470 142 I N 1.026 121.346 120.570 -0.417 0.000 2.252 142 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 142 I C 2.352 178.161 176.117 -0.513 0.000 1.102 142 I CA 0.609 61.593 61.300 -0.527 0.000 1.385 142 I CB -1.006 36.481 38.000 -0.855 0.000 1.064 142 I HN -0.113 nan 8.210 nan 0.000 0.414 143 A N 0.878 123.429 122.820 -0.449 0.000 1.902 143 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 143 A C 2.555 180.073 177.584 -0.110 0.000 1.181 143 A CA 1.973 53.825 52.037 -0.309 0.000 0.623 143 A CB -0.709 18.162 19.000 -0.215 0.000 0.818 143 A HN 0.415 nan 8.150 nan 0.000 0.443 144 A N -0.703 122.061 122.820 -0.093 0.000 1.930 144 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 144 A C 2.115 179.710 177.584 0.018 0.000 1.175 144 A CA 1.699 53.720 52.037 -0.027 0.000 0.627 144 A CB -0.308 18.677 19.000 -0.026 0.000 0.815 144 A HN 0.328 nan 8.150 nan 0.000 0.443 145 K N -1.053 119.356 120.400 0.014 0.000 2.097 145 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 145 K C 1.808 178.526 176.600 0.197 0.000 1.050 145 K CA 1.053 57.388 56.287 0.080 0.000 0.938 145 K CB -0.568 31.969 32.500 0.062 0.000 0.718 145 K HN 0.570 nan 8.250 nan 0.000 0.442 146 Y N 1.766 122.076 120.300 0.017 0.000 2.151 146 Y HA -0.211 4.338 4.550 -0.002 0.000 0.284 146 Y C 2.424 178.357 175.900 0.054 0.000 1.166 146 Y CA 1.003 59.150 58.100 0.077 0.000 1.163 146 Y CB -0.505 38.007 38.460 0.087 0.000 0.974 146 Y HN 0.072 nan 8.280 nan 0.000 0.511 147 K N 0.445 120.953 120.400 0.180 0.000 2.026 147 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 147 K C 1.852 178.491 176.600 0.064 0.000 1.048 147 K CA 1.821 58.157 56.287 0.082 0.000 0.929 147 K CB -0.111 32.413 32.500 0.041 0.000 0.713 147 K HN 0.399 nan 8.250 nan 0.000 0.439 148 E N 0.347 120.587 120.200 0.066 0.000 2.153 148 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 148 E C 1.795 178.423 176.600 0.046 0.000 0.988 148 E CA 0.852 57.280 56.400 0.047 0.000 0.811 148 E CB 0.040 29.767 29.700 0.044 0.000 0.746 148 E HN 0.300 nan 8.360 nan 0.000 0.466 149 L N -0.699 120.563 121.223 0.065 0.000 2.554 149 L HA 0.133 4.472 4.340 -0.001 0.000 0.226 149 L C 1.327 178.214 176.870 0.029 0.000 1.137 149 L CA 0.407 55.272 54.840 0.041 0.000 0.863 149 L CB 0.166 42.250 42.059 0.042 0.000 0.985 149 L HN 0.303 nan 8.230 nan 0.000 0.451 150 G N -0.974 107.854 108.800 0.046 0.000 2.144 150 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.218 150 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.218 150 G C 0.283 175.229 174.900 0.076 0.000 0.988 150 G CA 0.334 45.458 45.100 0.040 0.000 0.659 150 G HN 0.319 nan 8.290 nan 0.000 0.522 151 Y N -0.124 120.119 120.300 -0.095 0.000 2.569 151 Y HA 0.353 4.904 4.550 0.002 0.000 0.278 151 Y C 1.690 177.541 175.900 -0.082 0.000 1.130 151 Y CA 1.533 59.542 58.100 -0.152 0.000 1.280 151 Y CB 0.132 38.386 38.460 -0.343 0.000 1.379 151 Y HN 0.307 nan 8.280 nan 0.000 0.508 152 Q N 1.865 121.622 119.800 -0.070 0.000 2.405 152 Q HA -0.146 4.193 4.340 -0.001 0.000 0.265 152 Q C 0.210 175.970 176.000 -0.400 0.000 1.096 152 Q CA 0.716 56.473 55.803 -0.076 0.000 0.982 152 Q CB -1.849 26.854 28.738 -0.059 0.000 1.426 152 Q HN 0.719 nan 8.270 nan 0.000 0.527 153 G N 0.000 108.026 108.800 -1.291 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.237 45.100 -1.439 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925