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 103m_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKAGVTVL 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 0.000 176.302 176.300 0.004 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 1 V N 2.288 122.199 119.914 -0.005 0.000 2.638 1 V HA 0.610 4.730 4.120 -0.001 0.000 0.306 1 V C -0.813 175.267 176.094 -0.024 0.000 1.052 1 V CA -0.635 61.674 62.300 0.016 0.000 0.885 1 V CB 2.072 33.910 31.823 0.026 0.000 0.999 1 V HN 0.754 nan 8.190 nan 0.000 0.424 2 L N 3.431 124.631 121.223 -0.039 0.000 2.379 2 L HA 0.601 4.940 4.340 -0.001 0.000 0.269 2 L C 0.814 177.643 176.870 -0.069 0.000 1.084 2 L CA 0.528 55.221 54.840 -0.244 0.000 0.802 2 L CB 1.904 43.428 42.059 -0.891 0.000 1.175 2 L HN 0.894 nan 8.230 nan 0.000 0.448 3 S N 0.190 115.835 115.700 -0.091 0.000 2.632 3 S HA 0.196 4.665 4.470 -0.001 0.000 0.267 3 S C 0.910 175.580 174.600 0.117 0.000 1.276 3 S CA -0.337 57.879 58.200 0.027 0.000 0.998 3 S CB 1.027 64.224 63.200 -0.004 0.000 0.953 3 S HN 0.625 nan 8.310 nan 0.000 0.547 4 E N 1.546 121.850 120.200 0.173 0.000 2.153 4 E HA -0.024 4.326 4.350 -0.001 0.000 0.194 4 E C 1.943 178.643 176.600 0.166 0.000 0.988 4 E CA 1.814 58.350 56.400 0.228 0.000 0.811 4 E CB -1.103 28.684 29.700 0.144 0.000 0.746 4 E HN 0.850 nan 8.360 nan 0.000 0.466 5 G N 0.238 109.086 108.800 0.080 0.000 2.418 5 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 5 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 5 G C 1.419 176.332 174.900 0.022 0.000 1.158 5 G CA 0.825 45.951 45.100 0.043 0.000 0.771 5 G HN 0.366 nan 8.290 nan 0.000 0.545 6 E N -0.458 119.717 120.200 -0.041 0.000 2.106 6 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 6 E C 2.194 178.723 176.600 -0.118 0.000 0.984 6 E CA 0.633 56.951 56.400 -0.136 0.000 0.806 6 E CB -0.194 29.344 29.700 -0.269 0.000 0.750 6 E HN 0.705 nan 8.360 nan 0.000 0.458 7 W N 1.357 122.669 121.300 0.020 0.000 2.363 7 W HA -0.171 4.488 4.660 -0.001 0.000 0.296 7 W C 2.556 179.101 176.519 0.044 0.000 1.212 7 W CA 0.259 57.619 57.345 0.025 0.000 1.260 7 W CB 0.079 29.549 29.460 0.018 0.000 1.131 7 W HN 0.055 nan 8.180 nan 0.000 0.530 8 Q N 0.280 120.237 119.800 0.261 0.000 2.084 8 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 8 Q C 2.220 178.328 176.000 0.179 0.000 0.978 8 Q CA 1.382 57.297 55.803 0.188 0.000 0.844 8 Q CB -1.016 27.793 28.738 0.119 0.000 0.898 8 Q HN 0.451 nan 8.270 nan 0.000 0.426 9 L N -0.313 120.987 121.223 0.129 0.000 2.083 9 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 9 L C 2.414 179.405 176.870 0.201 0.000 1.083 9 L CA 0.676 55.595 54.840 0.132 0.000 0.752 9 L CB -0.450 41.638 42.059 0.049 0.000 0.899 9 L HN 0.029 nan 8.230 nan 0.000 0.433 10 V N 0.091 120.115 119.914 0.184 0.000 2.307 10 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 10 V C 2.297 178.561 176.094 0.283 0.000 1.045 10 V CA 1.575 64.010 62.300 0.225 0.000 1.024 10 V CB -0.314 31.621 31.823 0.186 0.000 0.651 10 V HN 0.348 nan 8.190 nan 0.000 0.449 11 L N -0.567 120.825 121.223 0.281 0.000 2.291 11 L HA -0.144 4.195 4.340 -0.001 0.000 0.214 11 L C 2.493 179.507 176.870 0.239 0.000 1.120 11 L CA 1.474 56.471 54.840 0.260 0.000 0.799 11 L CB -0.740 41.441 42.059 0.204 0.000 0.925 11 L HN 0.479 nan 8.230 nan 0.000 0.446 12 H N -0.429 118.728 119.070 0.145 0.000 2.363 12 H HA -0.137 4.419 4.556 -0.001 0.000 0.301 12 H C 2.121 177.486 175.328 0.063 0.000 1.074 12 H CA 1.797 57.901 56.048 0.093 0.000 1.354 12 H CB 0.064 29.874 29.762 0.079 0.000 1.397 12 H HN 0.030 nan 8.280 nan 0.000 0.516 13 V N 0.332 120.284 119.914 0.063 0.000 2.548 13 V HA -0.135 3.984 4.120 -0.001 0.000 0.249 13 V C 2.051 178.042 176.094 -0.172 0.000 1.055 13 V CA 1.522 63.770 62.300 -0.087 0.000 1.065 13 V CB -0.565 31.343 31.823 0.143 0.000 0.681 13 V HN 0.701 nan 8.190 nan 0.000 0.462 14 W N 0.484 121.696 121.300 -0.146 0.000 2.374 14 W HA -0.150 4.509 4.660 -0.001 0.000 0.288 14 W C 2.231 178.630 176.519 -0.201 0.000 1.218 14 W CA 1.515 58.763 57.345 -0.161 0.000 1.245 14 W CB -0.201 29.222 29.460 -0.061 0.000 1.126 14 W HN 0.419 nan 8.180 nan 0.000 0.545 15 A N 0.719 123.479 122.820 -0.099 0.000 1.972 15 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 15 A C 1.969 179.379 177.584 -0.289 0.000 1.169 15 A CA 1.441 53.385 52.037 -0.155 0.000 0.635 15 A CB -0.496 18.444 19.000 -0.099 0.000 0.810 15 A HN 0.064 nan 8.150 nan 0.000 0.446 16 K N -0.272 119.885 120.400 -0.405 0.000 2.062 16 K HA 0.008 4.327 4.320 -0.001 0.000 0.205 16 K C 1.982 178.288 176.600 -0.491 0.000 1.051 16 K CA 1.177 57.214 56.287 -0.417 0.000 0.941 16 K CB -1.091 31.052 32.500 -0.596 0.000 0.719 16 K HN 0.326 nan 8.250 nan 0.000 0.440 17 V N 2.254 121.679 119.914 -0.816 0.000 2.332 17 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 17 V C 2.014 177.575 176.094 -0.888 0.000 1.055 17 V CA 1.798 63.349 62.300 -1.249 0.000 1.038 17 V CB -0.506 30.391 31.823 -1.543 0.000 0.651 17 V HN 0.396 nan 8.190 nan 0.000 0.450 18 E N 0.028 119.814 120.200 -0.691 0.000 2.401 18 E HA -0.124 4.226 4.350 -0.001 0.000 0.199 18 E C 2.137 178.610 176.600 -0.212 0.000 1.023 18 E CA 0.874 57.039 56.400 -0.390 0.000 0.859 18 E CB -0.229 29.314 29.700 -0.261 0.000 0.780 18 E HN 0.641 nan 8.360 nan 0.000 0.523 19 A N 1.262 123.969 122.820 -0.188 0.000 2.119 19 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 19 A C 0.938 178.499 177.584 -0.038 0.000 1.153 19 A CA 0.954 52.941 52.037 -0.084 0.000 0.692 19 A CB 0.303 19.272 19.000 -0.052 0.000 0.799 19 A HN 0.093 nan 8.150 nan 0.000 0.458 20 D N -1.421 118.965 120.400 -0.025 0.000 2.823 20 D HA 0.301 4.941 4.640 -0.001 0.000 0.255 20 D C 0.651 177.000 176.300 0.081 0.000 1.257 20 D CA -0.246 53.788 54.000 0.055 0.000 0.803 20 D CB 0.325 41.192 40.800 0.112 0.000 1.384 20 D HN -0.133 nan 8.370 nan 0.000 0.541 21 V N 1.526 121.420 119.914 -0.033 0.000 2.343 21 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 21 V C 2.559 178.655 176.094 0.002 0.000 1.051 21 V CA 2.263 64.528 62.300 -0.058 0.000 1.036 21 V CB -0.634 31.153 31.823 -0.060 0.000 0.654 21 V HN 0.568 nan 8.190 nan 0.000 0.451 22 A N 0.439 123.262 122.820 0.005 0.000 1.902 22 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 22 A C 2.412 179.988 177.584 -0.013 0.000 1.181 22 A CA 1.929 53.965 52.037 -0.003 0.000 0.623 22 A CB -1.178 17.818 19.000 -0.007 0.000 0.818 22 A HN 0.529 nan 8.150 nan 0.000 0.443 23 G N -1.333 107.460 108.800 -0.012 0.000 2.402 23 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 23 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 23 G C 1.387 176.224 174.900 -0.104 0.000 1.162 23 G CA 1.254 46.311 45.100 -0.071 0.000 0.777 23 G HN 0.686 nan 8.290 nan 0.000 0.539 24 H N 0.059 119.066 119.070 -0.104 0.000 2.389 24 H HA 0.069 4.624 4.556 -0.001 0.000 0.299 24 H C 2.815 178.083 175.328 -0.101 0.000 1.081 24 H CA 1.240 57.220 56.048 -0.113 0.000 1.345 24 H CB -0.240 29.425 29.762 -0.160 0.000 1.393 24 H HN 0.351 nan 8.280 nan 0.000 0.520 25 G N -0.052 108.768 108.800 0.033 0.000 2.418 25 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.217 25 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.217 25 G C 1.590 176.445 174.900 -0.074 0.000 1.158 25 G CA 0.765 45.857 45.100 -0.014 0.000 0.771 25 G HN 0.400 nan 8.290 nan 0.000 0.545 26 Q N -0.040 119.710 119.800 -0.083 0.000 2.020 26 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 26 Q C 2.151 178.071 176.000 -0.135 0.000 0.982 26 Q CA 1.643 57.375 55.803 -0.119 0.000 0.838 26 Q CB -0.091 28.587 28.738 -0.100 0.000 0.899 26 Q HN 0.317 nan 8.270 nan 0.000 0.423 27 D N 0.301 120.631 120.400 -0.117 0.000 2.116 27 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 27 D C 1.848 178.082 176.300 -0.110 0.000 0.998 27 D CA 1.199 55.132 54.000 -0.113 0.000 0.836 27 D CB -0.208 40.518 40.800 -0.122 0.000 0.951 27 D HN 0.342 nan 8.370 nan 0.000 0.449 28 I N 0.323 120.836 120.570 -0.094 0.000 2.179 28 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 28 I C 2.409 178.395 176.117 -0.219 0.000 1.088 28 I CA 0.673 61.916 61.300 -0.094 0.000 1.357 28 I CB -0.088 37.893 38.000 -0.032 0.000 1.051 28 I HN -0.005 nan 8.210 nan 0.000 0.409 29 L N 0.122 121.155 121.223 -0.317 0.000 2.093 29 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 29 L C 2.475 178.867 176.870 -0.797 0.000 1.085 29 L CA 1.344 55.786 54.840 -0.664 0.000 0.755 29 L CB -0.333 41.354 42.059 -0.620 0.000 0.904 29 L HN 0.242 nan 8.230 nan 0.000 0.435 30 I N -0.520 119.826 120.570 -0.375 0.000 2.252 30 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 30 I C 2.788 178.799 176.117 -0.176 0.000 1.102 30 I CA 0.664 61.849 61.300 -0.191 0.000 1.385 30 I CB -0.207 37.724 38.000 -0.115 0.000 1.064 30 I HN 0.226 nan 8.210 nan 0.000 0.414 31 R N 1.611 121.994 120.500 -0.195 0.000 2.083 31 R HA -0.204 4.136 4.340 -0.001 0.000 0.237 31 R C 2.108 178.304 176.300 -0.173 0.000 1.137 31 R CA 1.821 57.809 56.100 -0.187 0.000 0.951 31 R CB -1.185 29.014 30.300 -0.168 0.000 0.851 31 R HN 0.281 nan 8.270 nan 0.000 0.434 32 L N -0.088 121.007 121.223 -0.212 0.000 1.970 32 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 32 L C 2.026 178.891 176.870 -0.009 0.000 1.071 32 L CA 1.901 56.662 54.840 -0.131 0.000 0.751 32 L CB -0.857 41.045 42.059 -0.262 0.000 0.889 32 L HN 0.142 nan 8.230 nan 0.000 0.432 33 F N 0.288 120.221 119.950 -0.028 0.000 2.216 33 F HA -0.149 4.377 4.527 -0.002 0.000 0.300 33 F C 2.427 178.183 175.800 -0.073 0.000 1.085 33 F CA 1.179 59.157 58.000 -0.036 0.000 1.326 33 F CB -1.083 37.880 39.000 -0.062 0.000 1.027 33 F HN 0.157 nan 8.300 nan 0.000 0.497 34 K N -0.432 120.007 120.400 0.065 0.000 2.076 34 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 34 K C 2.247 178.767 176.600 -0.134 0.000 1.051 34 K CA 1.273 57.539 56.287 -0.035 0.000 0.949 34 K CB -0.323 32.134 32.500 -0.071 0.000 0.726 34 K HN 0.091 nan 8.250 nan 0.000 0.443 35 S N 0.037 115.606 115.700 -0.219 0.000 2.383 35 S HA -0.062 4.407 4.470 -0.001 0.000 0.227 35 S C 0.505 174.634 174.600 -0.784 0.000 1.026 35 S CA 0.849 58.755 58.200 -0.489 0.000 0.981 35 S CB -0.042 62.840 63.200 -0.529 0.000 0.818 35 S HN 0.327 nan 8.310 nan 0.000 0.472 36 H N -0.467 118.494 119.070 -0.182 0.000 2.488 36 H HA 0.251 4.806 4.556 -0.001 0.000 0.237 36 H C -2.452 172.847 175.328 -0.049 0.000 1.395 36 H CA -1.630 54.286 56.048 -0.219 0.000 1.491 36 H CB 0.910 30.385 29.762 -0.479 0.000 1.567 36 H HN 0.151 nan 8.280 nan 0.000 0.508 37 P HA -0.206 nan 4.420 nan 0.000 0.221 37 P C 1.781 179.129 177.300 0.081 0.000 1.145 37 P CA 1.120 64.259 63.100 0.065 0.000 0.795 37 P CB 0.413 32.124 31.700 0.019 0.000 0.775 38 E N -0.161 120.095 120.200 0.092 0.000 2.153 38 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 38 E C 1.512 178.180 176.600 0.113 0.000 0.988 38 E CA 2.072 58.546 56.400 0.123 0.000 0.811 38 E CB -1.656 28.156 29.700 0.186 0.000 0.746 38 E HN 0.309 nan 8.360 nan 0.000 0.466 39 T N -0.199 114.374 114.554 0.032 0.000 2.915 39 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 39 T C 1.963 176.859 174.700 0.326 0.000 1.071 39 T CA 0.966 63.098 62.100 0.053 0.000 1.132 39 T CB -0.350 68.566 68.868 0.079 0.000 0.878 39 T HN 0.119 nan 8.240 nan 0.000 0.479 40 L N 1.616 122.951 121.223 0.187 0.000 2.131 40 L HA 0.057 4.396 4.340 -0.001 0.000 0.210 40 L C 2.365 179.304 176.870 0.115 0.000 1.092 40 L CA 1.591 56.400 54.840 -0.052 0.000 0.759 40 L CB -0.776 41.105 42.059 -0.296 0.000 0.903 40 L HN 0.331 nan 8.230 nan 0.000 0.435 41 E N -0.814 119.458 120.200 0.120 0.000 2.204 41 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 41 E C 1.664 178.320 176.600 0.093 0.000 0.990 41 E CA 0.589 57.051 56.400 0.105 0.000 0.821 41 E CB -0.047 29.718 29.700 0.109 0.000 0.750 41 E HN 0.353 nan 8.360 nan 0.000 0.477 42 K N 0.195 120.656 120.400 0.102 0.000 2.442 42 K HA -0.013 4.306 4.320 -0.001 0.000 0.198 42 K C -0.070 176.324 176.600 -0.344 0.000 1.042 42 K CA 0.523 56.757 56.287 -0.090 0.000 0.958 42 K CB 0.005 32.447 32.500 -0.098 0.000 0.766 42 K HN 0.062 nan 8.250 nan 0.000 0.474 43 F N 1.248 121.205 119.950 0.012 0.000 2.332 43 F HA 0.159 4.685 4.527 -0.001 0.000 0.368 43 F C 0.960 176.666 175.800 -0.158 0.000 1.110 43 F CA -0.802 57.133 58.000 -0.108 0.000 1.087 43 F CB 1.260 40.208 39.000 -0.088 0.000 1.235 43 F HN -0.149 nan 8.300 nan 0.000 0.470 44 D N 1.619 121.995 120.400 -0.040 0.000 2.310 44 D HA -0.076 4.563 4.640 -0.001 0.000 0.212 44 D C 1.991 178.243 176.300 -0.079 0.000 0.965 44 D CA 0.859 54.834 54.000 -0.042 0.000 0.879 44 D CB 0.144 40.912 40.800 -0.053 0.000 0.921 44 D HN 0.503 nan 8.370 nan 0.000 0.510 45 R N -0.346 120.015 120.500 -0.231 0.000 2.119 45 R HA 0.015 4.354 4.340 -0.001 0.000 0.222 45 R C 1.125 177.328 176.300 -0.162 0.000 1.088 45 R CA 0.652 56.544 56.100 -0.346 0.000 0.984 45 R CB 0.044 29.924 30.300 -0.700 0.000 0.884 45 R HN 0.234 nan 8.270 nan 0.000 0.447 46 F N -0.077 119.979 119.950 0.178 0.000 2.724 46 F HA 0.286 4.812 4.527 -0.002 0.000 0.306 46 F C 1.874 177.648 175.800 -0.043 0.000 1.100 46 F CA -0.793 57.219 58.000 0.021 0.000 1.255 46 F CB -0.285 38.579 39.000 -0.227 0.000 1.072 46 F HN -0.225 nan 8.300 nan 0.000 0.589 47 K N 0.850 121.369 120.400 0.198 0.000 2.127 47 K HA -0.282 4.037 4.320 -0.001 0.000 0.212 47 K C 2.257 178.917 176.600 0.100 0.000 1.050 47 K CA 2.326 58.685 56.287 0.119 0.000 0.929 47 K CB -0.290 32.279 32.500 0.115 0.000 0.715 47 K HN 0.449 nan 8.250 nan 0.000 0.457 48 H N -0.107 118.973 119.070 0.017 0.000 2.462 48 H HA -0.005 4.550 4.556 -0.001 0.000 0.292 48 H C 0.412 175.746 175.328 0.010 0.000 1.049 48 H CA 0.227 56.283 56.048 0.013 0.000 1.334 48 H CB -0.934 28.838 29.762 0.018 0.000 1.404 48 H HN 0.110 nan 8.280 nan 0.000 0.544 49 L N 2.246 123.093 121.223 -0.626 0.000 2.660 49 L HA -0.047 4.293 4.340 -0.001 0.000 0.272 49 L C 1.237 177.996 176.870 -0.185 0.000 1.194 49 L CA 0.329 54.925 54.840 -0.406 0.000 0.945 49 L CB 0.530 42.375 42.059 -0.356 0.000 1.212 49 L HN 0.212 nan 8.230 nan 0.000 0.490 50 K N 1.063 121.393 120.400 -0.117 0.000 2.202 50 K HA 0.060 4.380 4.320 -0.001 0.000 0.201 50 K C 0.776 177.344 176.600 -0.054 0.000 1.051 50 K CA 0.699 56.947 56.287 -0.064 0.000 0.977 50 K CB 0.332 32.812 32.500 -0.034 0.000 0.792 50 K HN 0.788 nan 8.250 nan 0.000 0.469 51 T N -2.495 112.025 114.554 -0.056 0.000 2.907 51 T HA 0.211 4.561 4.350 -0.001 0.000 0.290 51 T C 0.794 175.466 174.700 -0.046 0.000 1.066 51 T CA -0.908 61.166 62.100 -0.043 0.000 1.012 51 T CB 2.246 71.093 68.868 -0.034 0.000 1.184 51 T HN 0.065 nan 8.240 nan 0.000 0.522 52 E N 0.170 120.347 120.200 -0.038 0.000 2.150 52 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 52 E C 2.201 178.775 176.600 -0.043 0.000 0.985 52 E CA 1.127 57.504 56.400 -0.039 0.000 0.814 52 E CB -0.467 29.210 29.700 -0.038 0.000 0.752 52 E HN 0.756 nan 8.360 nan 0.000 0.466 53 A N 1.022 123.818 122.820 -0.039 0.000 1.902 53 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 53 A C 1.922 179.482 177.584 -0.039 0.000 1.181 53 A CA 1.592 53.608 52.037 -0.036 0.000 0.623 53 A CB -0.439 18.544 19.000 -0.029 0.000 0.818 53 A HN 0.302 nan 8.150 nan 0.000 0.443 54 E N -0.810 119.363 120.200 -0.045 0.000 2.106 54 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 54 E C 2.084 178.643 176.600 -0.068 0.000 0.984 54 E CA 1.296 57.665 56.400 -0.053 0.000 0.806 54 E CB -0.214 29.445 29.700 -0.069 0.000 0.750 54 E HN 0.669 nan 8.360 nan 0.000 0.458 55 M N 0.333 119.887 119.600 -0.077 0.000 2.132 55 M HA -0.163 4.316 4.480 -0.001 0.000 0.263 55 M C 2.085 178.334 176.300 -0.085 0.000 1.065 55 M CA 1.432 56.678 55.300 -0.091 0.000 1.122 55 M CB -0.109 32.456 32.600 -0.059 0.000 1.365 55 M HN -0.094 nan 8.290 nan 0.000 0.411 56 K N 0.152 120.512 120.400 -0.066 0.000 2.209 56 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 56 K C 1.832 178.402 176.600 -0.050 0.000 1.048 56 K CA 1.237 57.487 56.287 -0.062 0.000 0.940 56 K CB -0.109 32.358 32.500 -0.054 0.000 0.729 56 K HN 0.298 nan 8.250 nan 0.000 0.451 57 A N 0.700 123.496 122.820 -0.040 0.000 2.132 57 A HA 0.019 4.338 4.320 -0.001 0.000 0.213 57 A C 1.033 178.608 177.584 -0.014 0.000 1.154 57 A CA 0.015 52.038 52.037 -0.024 0.000 0.753 57 A CB 0.171 19.162 19.000 -0.015 0.000 0.826 57 A HN 0.140 nan 8.150 nan 0.000 0.469 58 S N 0.178 115.863 115.700 -0.025 0.000 2.481 58 S HA 0.132 4.601 4.470 -0.001 0.000 0.282 58 S C 0.930 175.530 174.600 -0.000 0.000 1.243 58 S CA -0.065 58.135 58.200 -0.001 0.000 1.078 58 S CB 0.626 63.810 63.200 -0.025 0.000 0.916 58 S HN 0.435 nan 8.310 nan 0.000 0.495 59 E N 3.765 123.985 120.200 0.033 0.000 2.152 59 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 59 E C 1.042 177.678 176.600 0.061 0.000 0.983 59 E CA 1.374 57.794 56.400 0.034 0.000 0.818 59 E CB 0.000 29.724 29.700 0.040 0.000 0.758 59 E HN 0.757 nan 8.360 nan 0.000 0.467 60 D N -0.255 120.215 120.400 0.117 0.000 2.117 60 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 60 D C 1.864 178.285 176.300 0.201 0.000 0.982 60 D CA 0.622 54.751 54.000 0.215 0.000 0.828 60 D CB -0.154 40.858 40.800 0.354 0.000 0.967 60 D HN 0.195 nan 8.370 nan 0.000 0.464 61 L N 0.503 121.714 121.223 -0.020 0.000 2.093 61 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 61 L C 2.129 178.889 176.870 -0.183 0.000 1.085 61 L CA 1.366 55.964 54.840 -0.403 0.000 0.755 61 L CB -0.050 41.681 42.059 -0.548 0.000 0.904 61 L HN -0.082 nan 8.230 nan 0.000 0.435 62 K N -0.217 120.132 120.400 -0.085 0.000 2.097 62 K HA -0.186 4.134 4.320 -0.001 0.000 0.205 62 K C 2.050 178.645 176.600 -0.008 0.000 1.050 62 K CA 1.306 57.562 56.287 -0.051 0.000 0.938 62 K CB 0.053 32.533 32.500 -0.033 0.000 0.718 62 K HN 0.274 nan 8.250 nan 0.000 0.442 63 K N 0.025 120.444 120.400 0.032 0.000 2.097 63 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 63 K C 2.173 178.824 176.600 0.085 0.000 1.050 63 K CA 1.052 57.376 56.287 0.062 0.000 0.938 63 K CB -0.090 32.460 32.500 0.082 0.000 0.718 63 K HN 0.190 nan 8.250 nan 0.000 0.442 64 A N 1.501 124.390 122.820 0.114 0.000 1.902 64 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 64 A C 2.440 180.073 177.584 0.082 0.000 1.181 64 A CA 1.896 54.027 52.037 0.156 0.000 0.623 64 A CB -1.133 18.021 19.000 0.258 0.000 0.818 64 A HN 0.411 nan 8.150 nan 0.000 0.443 65 G N -0.568 108.236 108.800 0.007 0.000 2.418 65 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.217 65 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.217 65 G C 1.507 176.426 174.900 0.031 0.000 1.158 65 G CA 1.245 46.339 45.100 -0.010 0.000 0.771 65 G HN 0.317 nan 8.290 nan 0.000 0.545 66 V N 0.971 120.906 119.914 0.036 0.000 2.343 66 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 66 V C 3.166 179.304 176.094 0.073 0.000 1.051 66 V CA 2.324 64.652 62.300 0.046 0.000 1.036 66 V CB -0.845 31.001 31.823 0.039 0.000 0.654 66 V HN 0.393 nan 8.190 nan 0.000 0.451 67 T N 0.016 114.624 114.554 0.089 0.000 2.708 67 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 67 T C 1.942 176.716 174.700 0.123 0.000 1.037 67 T CA 1.725 63.891 62.100 0.110 0.000 1.146 67 T CB -0.248 68.699 68.868 0.132 0.000 0.865 67 T HN 0.292 nan 8.240 nan 0.000 0.435 68 V N 1.548 121.538 119.914 0.127 0.000 2.295 68 V HA -0.099 4.021 4.120 -0.001 0.000 0.246 68 V C 2.521 178.685 176.094 0.117 0.000 1.049 68 V CA 1.450 63.827 62.300 0.128 0.000 1.024 68 V CB -0.694 31.202 31.823 0.123 0.000 0.648 68 V HN 0.437 nan 8.190 nan 0.000 0.447 69 L N -0.357 120.946 121.223 0.133 0.000 2.093 69 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 69 L C 2.621 179.644 176.870 0.255 0.000 1.085 69 L CA 1.846 56.817 54.840 0.219 0.000 0.755 69 L CB -1.035 41.109 42.059 0.143 0.000 0.904 69 L HN 0.373 nan 8.230 nan 0.000 0.435 70 T N 0.024 114.674 114.554 0.160 0.000 2.777 70 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 70 T C 2.021 176.783 174.700 0.104 0.000 1.040 70 T CA 1.333 63.517 62.100 0.140 0.000 1.141 70 T CB -0.161 68.766 68.868 0.098 0.000 0.868 70 T HN 0.437 nan 8.240 nan 0.000 0.444 71 A N 1.148 124.017 122.820 0.082 0.000 1.898 71 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 71 A C 2.223 179.787 177.584 -0.033 0.000 1.181 71 A CA 1.096 53.161 52.037 0.046 0.000 0.620 71 A CB -0.732 18.313 19.000 0.075 0.000 0.819 71 A HN 0.394 nan 8.150 nan 0.000 0.442 72 L N 0.172 121.353 121.223 -0.069 0.000 2.056 72 L HA 0.011 4.350 4.340 -0.001 0.000 0.207 72 L C 2.379 179.031 176.870 -0.363 0.000 1.078 72 L CA 2.266 56.947 54.840 -0.266 0.000 0.749 72 L CB -1.099 40.809 42.059 -0.251 0.000 0.901 72 L HN 0.293 nan 8.230 nan 0.000 0.433 73 G N -1.030 107.660 108.800 -0.185 0.000 2.418 73 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 73 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 73 G C 1.601 176.390 174.900 -0.186 0.000 1.158 73 G CA 0.807 45.752 45.100 -0.258 0.000 0.771 73 G HN 0.631 nan 8.290 nan 0.000 0.545 74 A N 0.513 123.292 122.820 -0.069 0.000 1.933 74 A HA 0.076 4.396 4.320 -0.001 0.000 0.218 74 A C 2.389 179.927 177.584 -0.076 0.000 1.175 74 A CA 1.210 53.221 52.037 -0.044 0.000 0.628 74 A CB -0.294 18.706 19.000 0.001 0.000 0.814 74 A HN 0.392 nan 8.150 nan 0.000 0.444 75 I N -0.425 120.077 120.570 -0.114 0.000 2.202 75 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 75 I C 2.324 178.383 176.117 -0.096 0.000 1.091 75 I CA 1.064 62.317 61.300 -0.078 0.000 1.368 75 I CB -0.302 37.616 38.000 -0.136 0.000 1.058 75 I HN 0.277 nan 8.210 nan 0.000 0.410 76 L N 0.411 121.498 121.223 -0.228 0.000 2.079 76 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 76 L C 2.332 179.060 176.870 -0.237 0.000 1.081 76 L CA 1.478 56.204 54.840 -0.191 0.000 0.752 76 L CB -0.612 41.199 42.059 -0.415 0.000 0.896 76 L HN 0.175 nan 8.230 nan 0.000 0.433 77 K N -0.248 120.019 120.400 -0.222 0.000 2.362 77 K HA -0.106 4.214 4.320 -0.001 0.000 0.200 77 K C 1.789 178.262 176.600 -0.212 0.000 1.046 77 K CA 0.576 56.756 56.287 -0.178 0.000 0.952 77 K CB 0.088 32.531 32.500 -0.096 0.000 0.753 77 K HN 0.107 nan 8.250 nan 0.000 0.466 78 K N 0.829 121.105 120.400 -0.206 0.000 2.432 78 K HA 0.005 4.324 4.320 -0.001 0.000 0.196 78 K C 0.045 176.440 176.600 -0.342 0.000 1.038 78 K CA 0.432 56.616 56.287 -0.172 0.000 0.986 78 K CB 0.126 32.598 32.500 -0.046 0.000 0.782 78 K HN 0.065 nan 8.250 nan 0.000 0.485 79 K N -0.137 119.810 120.400 -0.755 0.000 3.148 79 K HA -0.253 4.067 4.320 -0.001 0.000 0.267 79 K C 0.681 176.688 176.600 -0.989 0.000 0.996 79 K CA 0.290 55.540 56.287 -1.728 0.000 0.737 79 K CB -1.884 29.710 32.500 -1.511 0.000 1.308 79 K HN 0.480 nan 8.250 nan 0.000 0.470 80 G N -0.537 107.977 108.800 -0.477 0.000 2.254 80 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.225 80 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.225 80 G C -0.127 174.311 174.900 -0.770 0.000 1.003 80 G CA 0.211 45.072 45.100 -0.399 0.000 0.622 80 G HN 0.558 nan 8.290 nan 0.000 0.507 81 H N 1.391 120.250 119.070 -0.351 0.000 2.680 81 H HA 0.468 5.024 4.556 -0.000 0.000 0.224 81 H C 1.302 176.528 175.328 -0.169 0.000 1.866 81 H CA 0.408 56.304 56.048 -0.254 0.000 1.302 81 H CB -0.465 29.198 29.762 -0.165 0.000 1.709 81 H HN 0.762 nan 8.280 nan 0.000 0.537 82 H N 0.114 119.206 119.070 0.037 0.000 2.674 82 H HA 0.062 4.617 4.556 -0.002 0.000 0.274 82 H C 0.893 176.251 175.328 0.052 0.000 1.121 82 H CA -0.132 55.940 56.048 0.040 0.000 1.132 82 H CB 0.643 30.432 29.762 0.045 0.000 1.606 82 H HN 0.452 nan 8.280 nan 0.000 0.558 83 E N 2.068 122.413 120.200 0.242 0.000 2.086 83 E HA -0.243 4.106 4.350 -0.001 0.000 0.200 83 E C 2.011 178.693 176.600 0.137 0.000 1.012 83 E CA 1.447 57.964 56.400 0.194 0.000 0.812 83 E CB -0.586 29.176 29.700 0.103 0.000 0.743 83 E HN 0.496 nan 8.360 nan 0.000 0.453 84 A N 1.442 124.326 122.820 0.108 0.000 1.902 84 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 84 A C 2.053 179.689 177.584 0.085 0.000 1.181 84 A CA 1.857 53.942 52.037 0.080 0.000 0.623 84 A CB -0.482 18.554 19.000 0.060 0.000 0.818 84 A HN 0.247 nan 8.150 nan 0.000 0.443 85 E N -0.676 119.586 120.200 0.104 0.000 2.152 85 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 85 E C 1.723 178.380 176.600 0.095 0.000 0.983 85 E CA 0.531 56.988 56.400 0.094 0.000 0.818 85 E CB -0.211 29.545 29.700 0.093 0.000 0.758 85 E HN 0.450 nan 8.360 nan 0.000 0.467 86 L N 0.667 121.949 121.223 0.099 0.000 2.156 86 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 86 L C 1.731 178.646 176.870 0.074 0.000 1.095 86 L CA 1.511 56.392 54.840 0.069 0.000 0.770 86 L CB -0.173 41.904 42.059 0.030 0.000 0.914 86 L HN -0.038 nan 8.230 nan 0.000 0.439 87 K N -0.156 120.290 120.400 0.076 0.000 2.001 87 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 87 K C -0.471 176.170 176.600 0.069 0.000 1.050 87 K CA 2.076 58.403 56.287 0.067 0.000 0.934 87 K CB -1.369 31.165 32.500 0.056 0.000 0.718 87 K HN 0.316 nan 8.250 nan 0.000 0.443 88 P HA -0.158 nan 4.420 nan 0.000 0.221 88 P C 1.363 178.730 177.300 0.112 0.000 1.150 88 P CA 1.040 64.184 63.100 0.072 0.000 0.800 88 P CB 0.141 31.884 31.700 0.071 0.000 0.787 89 L N 0.330 121.641 121.223 0.147 0.000 2.027 89 L HA -0.010 4.329 4.340 -0.001 0.000 0.206 89 L C 2.604 179.642 176.870 0.280 0.000 1.074 89 L CA 1.969 56.950 54.840 0.235 0.000 0.745 89 L CB -1.391 40.775 42.059 0.179 0.000 0.898 89 L HN -0.104 nan 8.230 nan 0.000 0.433 90 A N -1.187 121.742 122.820 0.181 0.000 1.930 90 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 90 A C 2.295 179.959 177.584 0.134 0.000 1.175 90 A CA 1.763 53.940 52.037 0.233 0.000 0.627 90 A CB -0.677 18.435 19.000 0.186 0.000 0.815 90 A HN 0.637 nan 8.150 nan 0.000 0.443 91 Q N 0.405 120.237 119.800 0.053 0.000 2.050 91 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 91 Q C 2.287 178.207 176.000 -0.134 0.000 0.980 91 Q CA 2.459 58.231 55.803 -0.050 0.000 0.840 91 Q CB -0.224 28.493 28.738 -0.035 0.000 0.898 91 Q HN 0.767 nan 8.270 nan 0.000 0.424 92 S N -0.786 114.854 115.700 -0.099 0.000 2.368 92 S HA -0.186 4.284 4.470 -0.001 0.000 0.224 92 S C 1.543 175.829 174.600 -0.522 0.000 1.029 92 S CA 1.376 59.381 58.200 -0.325 0.000 0.988 92 S CB -0.601 62.459 63.200 -0.234 0.000 0.838 92 S HN 0.538 nan 8.310 nan 0.000 0.462 93 H N 1.638 120.636 119.070 -0.119 0.000 2.428 93 H HA 0.407 4.962 4.556 -0.001 0.000 0.296 93 H C 2.414 177.546 175.328 -0.326 0.000 1.062 93 H CA 1.192 57.227 56.048 -0.022 0.000 1.350 93 H CB -0.391 29.498 29.762 0.211 0.000 1.403 93 H HN 0.584 nan 8.280 nan 0.000 0.533 94 A N -0.312 122.212 122.820 -0.494 0.000 1.878 94 A HA -0.080 4.239 4.320 -0.001 0.000 0.213 94 A C 2.238 179.293 177.584 -0.882 0.000 1.192 94 A CA 1.717 53.040 52.037 -1.190 0.000 0.619 94 A CB -0.545 17.698 19.000 -1.261 0.000 0.837 94 A HN 0.379 nan 8.150 nan 0.000 0.446 95 T N -0.845 113.401 114.554 -0.514 0.000 2.939 95 T HA 0.021 4.371 4.350 -0.001 0.000 0.254 95 T C 2.005 176.513 174.700 -0.321 0.000 1.041 95 T CA 1.435 63.326 62.100 -0.348 0.000 1.142 95 T CB 0.009 68.734 68.868 -0.238 0.000 0.874 95 T HN 0.458 nan 8.240 nan 0.000 0.452 96 K N -0.018 120.133 120.400 -0.415 0.000 2.063 96 K HA -0.014 4.305 4.320 -0.001 0.000 0.204 96 K C 2.215 178.607 176.600 -0.346 0.000 1.039 96 K CA 0.705 56.737 56.287 -0.426 0.000 0.957 96 K CB 0.091 32.216 32.500 -0.624 0.000 0.764 96 K HN 0.309 nan 8.250 nan 0.000 0.447 97 H N 0.430 119.355 119.070 -0.242 0.000 2.525 97 H HA 0.150 4.706 4.556 -0.001 0.000 0.275 97 H C 0.038 175.248 175.328 -0.197 0.000 0.984 97 H CA 0.535 56.446 56.048 -0.229 0.000 1.264 97 H CB 0.184 29.771 29.762 -0.292 0.000 1.432 97 H HN 0.074 nan 8.280 nan 0.000 0.549 98 K N 0.702 120.978 120.400 -0.207 0.000 3.619 98 K HA -0.116 4.203 4.320 -0.001 0.000 0.275 98 K C -1.088 175.458 176.600 -0.089 0.000 0.993 98 K CA 0.049 56.179 56.287 -0.262 0.000 0.787 98 K CB -1.060 31.380 32.500 -0.100 0.000 1.431 98 K HN 0.144 nan 8.250 nan 0.000 0.451 99 I N 2.171 122.714 120.570 -0.046 0.000 2.321 99 I HA 0.252 4.422 4.170 -0.001 0.000 0.291 99 I C -1.621 174.612 176.117 0.195 0.000 0.998 99 I CA -2.764 58.604 61.300 0.113 0.000 1.227 99 I CB 0.488 38.675 38.000 0.311 0.000 1.368 99 I HN 0.077 nan 8.210 nan 0.000 0.466 100 P HA 0.207 nan 4.420 nan 0.000 0.274 100 P C 1.109 178.415 177.300 0.009 0.000 1.231 100 P CA -0.456 62.669 63.100 0.041 0.000 0.790 100 P CB 1.603 33.141 31.700 -0.270 0.000 0.951 101 I N 1.243 121.822 120.570 0.016 0.000 2.248 101 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 101 I C 2.283 178.311 176.117 -0.148 0.000 1.107 101 I CA 1.819 63.045 61.300 -0.123 0.000 1.373 101 I CB -1.415 36.492 38.000 -0.154 0.000 1.055 101 I HN 0.471 nan 8.210 nan 0.000 0.418 102 K N 0.978 121.261 120.400 -0.194 0.000 2.074 102 K HA -0.234 4.085 4.320 -0.001 0.000 0.209 102 K C 2.104 178.391 176.600 -0.522 0.000 1.048 102 K CA 1.710 57.782 56.287 -0.358 0.000 0.926 102 K CB -0.456 31.857 32.500 -0.311 0.000 0.713 102 K HN 0.173 nan 8.250 nan 0.000 0.444 103 Y N 0.531 120.575 120.300 -0.427 0.000 2.352 103 Y HA -0.042 4.507 4.550 -0.001 0.000 0.292 103 Y C 1.862 177.714 175.900 -0.080 0.000 1.136 103 Y CA 0.689 58.647 58.100 -0.237 0.000 1.227 103 Y CB -0.429 38.062 38.460 0.052 0.000 0.991 103 Y HN 0.021 nan 8.280 nan 0.000 0.545 104 L N -0.666 120.601 121.223 0.074 0.000 2.217 104 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 104 L C 2.083 178.993 176.870 0.065 0.000 1.107 104 L CA 1.046 55.938 54.840 0.086 0.000 0.783 104 L CB -0.401 41.663 42.059 0.009 0.000 0.919 104 L HN 0.147 nan 8.230 nan 0.000 0.442 105 E N -0.177 119.999 120.200 -0.040 0.000 2.107 105 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 105 E C 2.151 178.834 176.600 0.138 0.000 0.982 105 E CA 0.894 57.297 56.400 0.006 0.000 0.809 105 E CB -0.029 29.625 29.700 -0.076 0.000 0.756 105 E HN 0.310 nan 8.360 nan 0.000 0.459 106 F N 0.878 120.811 119.950 -0.028 0.000 2.134 106 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 106 F C 2.273 178.075 175.800 0.005 0.000 1.097 106 F CA 0.589 58.507 58.000 -0.137 0.000 1.264 106 F CB -0.717 38.039 39.000 -0.406 0.000 1.001 106 F HN 0.025 nan 8.300 nan 0.000 0.479 107 I N -1.058 119.651 120.570 0.231 0.000 2.546 107 I HA -0.232 3.937 4.170 -0.001 0.000 0.255 107 I C 2.230 178.435 176.117 0.147 0.000 1.163 107 I CA 0.773 62.170 61.300 0.162 0.000 1.457 107 I CB -0.181 37.911 38.000 0.153 0.000 1.092 107 I HN -0.020 nan 8.210 nan 0.000 0.434 108 S N 0.376 116.171 115.700 0.158 0.000 2.368 108 S HA -0.260 4.209 4.470 -0.001 0.000 0.225 108 S C 1.836 176.531 174.600 0.160 0.000 1.030 108 S CA 1.671 59.960 58.200 0.149 0.000 0.999 108 S CB -0.256 63.029 63.200 0.143 0.000 0.844 108 S HN 0.544 nan 8.310 nan 0.000 0.459 109 E N 1.091 121.397 120.200 0.176 0.000 2.106 109 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 109 E C 2.082 178.788 176.600 0.176 0.000 0.984 109 E CA 0.961 57.471 56.400 0.184 0.000 0.806 109 E CB -0.217 29.612 29.700 0.215 0.000 0.750 109 E HN 0.478 nan 8.360 nan 0.000 0.458 110 A N 0.889 123.797 122.820 0.146 0.000 1.930 110 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 110 A C 2.115 179.776 177.584 0.128 0.000 1.175 110 A CA 0.980 53.078 52.037 0.102 0.000 0.627 110 A CB -0.467 18.552 19.000 0.032 0.000 0.815 110 A HN 0.313 nan 8.150 nan 0.000 0.443 111 I N -0.425 120.222 120.570 0.128 0.000 2.202 111 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 111 I C 2.267 178.461 176.117 0.128 0.000 1.091 111 I CA 1.281 62.658 61.300 0.128 0.000 1.368 111 I CB -0.268 37.821 38.000 0.148 0.000 1.058 111 I HN 0.284 nan 8.210 nan 0.000 0.410 112 I N 0.024 120.704 120.570 0.183 0.000 2.286 112 I HA -0.344 3.826 4.170 -0.001 0.000 0.248 112 I C 2.625 178.869 176.117 0.211 0.000 1.115 112 I CA 1.566 63.015 61.300 0.248 0.000 1.392 112 I CB -0.501 37.677 38.000 0.297 0.000 1.065 112 I HN 0.323 nan 8.210 nan 0.000 0.418 113 H N 0.402 119.539 119.070 0.111 0.000 2.321 113 H HA -0.131 4.424 4.556 -0.001 0.000 0.300 113 H C 2.159 177.530 175.328 0.071 0.000 1.087 113 H CA 1.963 58.069 56.048 0.097 0.000 1.319 113 H CB 0.039 29.834 29.762 0.055 0.000 1.379 113 H HN 0.032 nan 8.280 nan 0.000 0.501 114 V N 0.815 120.820 119.914 0.151 0.000 2.358 114 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 114 V C 2.614 178.660 176.094 -0.080 0.000 1.047 114 V CA 1.649 63.976 62.300 0.045 0.000 1.035 114 V CB -0.521 31.340 31.823 0.063 0.000 0.658 114 V HN 0.442 nan 8.190 nan 0.000 0.452 115 L N -0.496 120.637 121.223 -0.150 0.000 2.083 115 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 115 L C 2.581 179.215 176.870 -0.392 0.000 1.083 115 L CA 2.083 56.712 54.840 -0.352 0.000 0.752 115 L CB -0.836 40.646 42.059 -0.961 0.000 0.899 115 L HN 0.455 nan 8.230 nan 0.000 0.433 116 H N -0.071 118.793 119.070 -0.343 0.000 2.353 116 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 116 H C 2.390 177.659 175.328 -0.099 0.000 1.090 116 H CA 1.848 57.895 56.048 -0.002 0.000 1.327 116 H CB 0.194 30.030 29.762 0.123 0.000 1.383 116 H HN 0.157 nan 8.280 nan 0.000 0.508 117 S N 0.032 115.613 115.700 -0.197 0.000 2.355 117 S HA -0.073 4.397 4.470 -0.001 0.000 0.222 117 S C 2.029 176.466 174.600 -0.273 0.000 1.031 117 S CA 1.297 59.349 58.200 -0.246 0.000 0.993 117 S CB -0.050 63.022 63.200 -0.214 0.000 0.859 117 S HN 0.463 nan 8.310 nan 0.000 0.453 118 R N 0.173 120.471 120.500 -0.337 0.000 2.200 118 R HA 0.112 4.451 4.340 -0.001 0.000 0.208 118 R C 0.194 176.048 176.300 -0.743 0.000 1.033 118 R CA 0.741 56.510 56.100 -0.552 0.000 1.000 118 R CB 0.065 29.939 30.300 -0.710 0.000 0.906 118 R HN 0.450 nan 8.270 nan 0.000 0.462 119 H N -0.068 118.934 119.070 -0.115 0.000 2.624 119 H HA 0.175 4.730 4.556 -0.001 0.000 0.233 119 H C -1.920 173.403 175.328 -0.009 0.000 1.376 119 H CA -1.749 54.266 56.048 -0.055 0.000 1.137 119 H CB 0.920 30.653 29.762 -0.049 0.000 1.867 119 H HN 0.072 nan 8.280 nan 0.000 0.547 120 P HA -0.136 nan 4.420 nan 0.000 0.218 120 P C 1.717 179.055 177.300 0.063 0.000 1.148 120 P CA 1.287 64.361 63.100 -0.044 0.000 0.822 120 P CB 0.065 31.683 31.700 -0.135 0.000 0.784 121 G N -0.373 108.474 108.800 0.079 0.000 2.448 121 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.218 121 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.218 121 G C 1.224 176.213 174.900 0.148 0.000 1.135 121 G CA 0.376 45.533 45.100 0.095 0.000 0.784 121 G HN 0.346 nan 8.290 nan 0.000 0.543 122 N N -1.118 117.711 118.700 0.214 0.000 2.214 122 N HA 0.244 4.983 4.740 -0.001 0.000 0.214 122 N C -0.705 175.021 175.510 0.360 0.000 1.132 122 N CA -0.315 52.899 53.050 0.272 0.000 0.856 122 N CB 0.431 39.075 38.487 0.262 0.000 1.020 122 N HN 0.176 nan 8.380 nan 0.000 0.509 123 F N 0.940 120.958 119.950 0.113 0.000 2.564 123 F HA 0.466 4.992 4.527 -0.001 0.000 0.329 123 F C 0.693 176.566 175.800 0.121 0.000 1.458 123 F CA -0.937 57.136 58.000 0.123 0.000 1.117 123 F CB -0.039 39.052 39.000 0.150 0.000 1.383 123 F HN -0.147 nan 8.300 nan 0.000 0.571 124 G N 0.483 109.306 108.800 0.038 0.000 2.553 124 G HA2 0.385 4.345 3.960 -0.001 0.000 0.278 124 G HA3 0.385 4.345 3.960 -0.001 0.000 0.278 124 G C 1.067 175.893 174.900 -0.124 0.000 1.349 124 G CA -0.024 45.074 45.100 -0.003 0.000 1.037 124 G HN 0.519 nan 8.290 nan 0.000 0.508 125 A N -0.569 122.203 122.820 -0.080 0.000 1.883 125 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 125 A C 2.023 179.521 177.584 -0.144 0.000 1.186 125 A CA 2.358 54.329 52.037 -0.109 0.000 0.624 125 A CB -0.569 18.395 19.000 -0.059 0.000 0.822 125 A HN 0.536 nan 8.150 nan 0.000 0.444 126 D N -0.066 120.269 120.400 -0.109 0.000 2.097 126 D HA -0.050 4.590 4.640 -0.001 0.000 0.195 126 D C 2.239 178.456 176.300 -0.138 0.000 0.989 126 D CA 1.621 55.559 54.000 -0.102 0.000 0.827 126 D CB -0.493 40.268 40.800 -0.066 0.000 0.966 126 D HN 0.434 nan 8.370 nan 0.000 0.456 127 A N 0.643 123.365 122.820 -0.163 0.000 1.969 127 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 127 A C 2.125 179.470 177.584 -0.398 0.000 1.169 127 A CA 1.569 53.502 52.037 -0.174 0.000 0.635 127 A CB -0.604 18.358 19.000 -0.063 0.000 0.810 127 A HN 0.237 nan 8.150 nan 0.000 0.445 128 Q N -0.571 118.816 119.800 -0.687 0.000 2.119 128 Q HA -0.077 4.263 4.340 -0.001 0.000 0.201 128 Q C 1.995 177.829 176.000 -0.277 0.000 0.972 128 Q CA 1.394 56.739 55.803 -0.763 0.000 0.847 128 Q CB -0.453 27.881 28.738 -0.674 0.000 0.903 128 Q HN 0.574 nan 8.270 nan 0.000 0.433 129 G N 0.259 108.934 108.800 -0.208 0.000 2.402 129 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 129 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 129 G C 1.432 176.261 174.900 -0.119 0.000 1.162 129 G CA 0.779 45.802 45.100 -0.128 0.000 0.777 129 G HN 0.477 nan 8.290 nan 0.000 0.539 130 A N 0.316 123.056 122.820 -0.134 0.000 1.902 130 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 130 A C 2.321 179.828 177.584 -0.128 0.000 1.181 130 A CA 2.264 54.211 52.037 -0.150 0.000 0.623 130 A CB -0.373 18.550 19.000 -0.128 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 M N 0.551 120.131 119.600 -0.034 0.000 2.132 131 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 131 M C 1.685 178.010 176.300 0.041 0.000 1.065 131 M CA 2.204 57.546 55.300 0.070 0.000 1.122 131 M CB -0.814 31.965 32.600 0.298 0.000 1.365 131 M HN 0.520 nan 8.290 nan 0.000 0.411 132 N N -0.018 118.694 118.700 0.021 0.000 2.166 132 N HA -0.202 4.538 4.740 -0.001 0.000 0.186 132 N C 1.719 177.222 175.510 -0.012 0.000 1.019 132 N CA 1.727 54.791 53.050 0.024 0.000 0.856 132 N CB -0.213 38.280 38.487 0.009 0.000 0.993 132 N HN 0.476 nan 8.380 nan 0.000 0.426 133 K N -0.497 119.863 120.400 -0.067 0.000 2.097 133 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 133 K C 1.829 178.362 176.600 -0.112 0.000 1.049 133 K CA 1.167 57.394 56.287 -0.100 0.000 0.933 133 K CB -0.230 32.173 32.500 -0.161 0.000 0.717 133 K HN 0.284 nan 8.250 nan 0.000 0.442 134 A N 0.911 123.639 122.820 -0.154 0.000 1.898 134 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 134 A C 2.026 179.638 177.584 0.047 0.000 1.181 134 A CA 1.107 53.067 52.037 -0.128 0.000 0.620 134 A CB -0.473 18.425 19.000 -0.170 0.000 0.819 134 A HN 0.275 nan 8.150 nan 0.000 0.442 135 L N -0.811 120.444 121.223 0.052 0.000 2.156 135 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 135 L C 2.510 179.475 176.870 0.158 0.000 1.095 135 L CA 1.223 56.139 54.840 0.127 0.000 0.770 135 L CB -0.532 41.590 42.059 0.105 0.000 0.914 135 L HN 0.461 nan 8.230 nan 0.000 0.439 136 E N 0.132 120.378 120.200 0.076 0.000 2.106 136 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 136 E C 2.106 178.732 176.600 0.044 0.000 0.984 136 E CA 0.975 57.401 56.400 0.043 0.000 0.806 136 E CB -0.114 29.592 29.700 0.011 0.000 0.750 136 E HN 0.257 nan 8.360 nan 0.000 0.458 137 L N 0.782 122.049 121.223 0.073 0.000 2.012 137 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 137 L C 2.149 179.104 176.870 0.140 0.000 1.073 137 L CA 1.591 56.498 54.840 0.111 0.000 0.748 137 L CB -0.605 41.554 42.059 0.166 0.000 0.891 137 L HN 0.070 nan 8.230 nan 0.000 0.431 138 F N 0.694 120.649 119.950 0.008 0.000 2.065 138 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 138 F C 2.578 178.311 175.800 -0.112 0.000 1.112 138 F CA 2.000 59.944 58.000 -0.094 0.000 1.212 138 F CB -0.455 38.486 39.000 -0.098 0.000 0.975 138 F HN 0.041 nan 8.300 nan 0.000 0.476 139 R N 0.267 120.618 120.500 -0.248 0.000 2.096 139 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 139 R C 2.411 178.529 176.300 -0.303 0.000 1.127 139 R CA 1.610 57.492 56.100 -0.363 0.000 0.968 139 R CB -0.532 29.682 30.300 -0.142 0.000 0.861 139 R HN 0.342 nan 8.270 nan 0.000 0.440 140 K N 0.861 121.162 120.400 -0.165 0.000 2.026 140 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 140 K C 1.288 177.812 176.600 -0.126 0.000 1.048 140 K CA 1.834 58.051 56.287 -0.115 0.000 0.929 140 K CB 0.051 32.523 32.500 -0.047 0.000 0.713 140 K HN 0.005 nan 8.250 nan 0.000 0.439 141 D N 0.832 121.162 120.400 -0.116 0.000 2.144 141 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 141 D C 1.917 178.110 176.300 -0.179 0.000 0.978 141 D CA 0.707 54.660 54.000 -0.078 0.000 0.833 141 D CB -0.000 40.837 40.800 0.062 0.000 0.961 141 D HN 0.198 nan 8.370 nan 0.000 0.470 142 I N 1.065 121.406 120.570 -0.381 0.000 2.252 142 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 142 I C 2.361 178.233 176.117 -0.409 0.000 1.102 142 I CA 0.660 61.683 61.300 -0.461 0.000 1.385 142 I CB -0.924 36.594 38.000 -0.802 0.000 1.064 142 I HN -0.109 nan 8.210 nan 0.000 0.414 143 A N 0.836 123.423 122.820 -0.387 0.000 1.933 143 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 143 A C 2.550 180.092 177.584 -0.069 0.000 1.175 143 A CA 1.899 53.776 52.037 -0.267 0.000 0.628 143 A CB -0.690 18.191 19.000 -0.199 0.000 0.814 143 A HN 0.422 nan 8.150 nan 0.000 0.444 144 A N -0.545 122.237 122.820 -0.063 0.000 1.933 144 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 144 A C 2.004 179.612 177.584 0.040 0.000 1.175 144 A CA 1.997 54.031 52.037 -0.005 0.000 0.628 144 A CB -0.282 18.712 19.000 -0.011 0.000 0.814 144 A HN 0.346 nan 8.150 nan 0.000 0.444 145 K N -0.996 119.432 120.400 0.047 0.000 2.103 145 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 145 K C 1.639 178.358 176.600 0.197 0.000 1.052 145 K CA 0.925 57.272 56.287 0.099 0.000 0.945 145 K CB -0.796 31.756 32.500 0.086 0.000 0.722 145 K HN 0.526 nan 8.250 nan 0.000 0.443 146 Y N 1.682 121.988 120.300 0.011 0.000 2.128 146 Y HA -0.189 4.360 4.550 -0.002 0.000 0.284 146 Y C 2.268 178.212 175.900 0.073 0.000 1.154 146 Y CA 1.136 59.280 58.100 0.074 0.000 1.149 146 Y CB -0.354 38.181 38.460 0.124 0.000 0.976 146 Y HN 0.055 nan 8.280 nan 0.000 0.505 147 K N 0.387 120.907 120.400 0.200 0.000 2.057 147 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 147 K C 1.846 178.485 176.600 0.064 0.000 1.049 147 K CA 1.848 58.192 56.287 0.095 0.000 0.931 147 K CB -0.109 32.426 32.500 0.057 0.000 0.714 147 K HN 0.422 nan 8.250 nan 0.000 0.440 148 E N 0.401 120.639 120.200 0.064 0.000 2.153 148 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 148 E C 1.843 178.464 176.600 0.034 0.000 0.988 148 E CA 0.871 57.296 56.400 0.042 0.000 0.811 148 E CB 0.012 29.736 29.700 0.040 0.000 0.746 148 E HN 0.303 nan 8.360 nan 0.000 0.466 149 L N -0.501 120.748 121.223 0.043 0.000 2.554 149 L HA 0.104 4.444 4.340 -0.001 0.000 0.226 149 L C 1.311 178.186 176.870 0.009 0.000 1.137 149 L CA 0.447 55.294 54.840 0.012 0.000 0.863 149 L CB 0.002 42.052 42.059 -0.015 0.000 0.985 149 L HN 0.311 nan 8.230 nan 0.000 0.451 150 G N -1.072 107.747 108.800 0.031 0.000 2.131 150 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.223 150 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.223 150 G C 0.130 175.061 174.900 0.051 0.000 0.990 150 G CA 0.374 45.489 45.100 0.025 0.000 0.671 150 G HN 0.358 nan 8.290 nan 0.000 0.521 151 Y N -0.399 119.841 120.300 -0.100 0.000 2.891 151 Y HA 0.477 5.028 4.550 0.002 0.000 0.228 151 Y C 1.127 176.997 175.900 -0.051 0.000 1.000 151 Y CA 1.131 59.148 58.100 -0.139 0.000 1.491 151 Y CB 0.337 38.601 38.460 -0.327 0.000 1.394 151 Y HN 0.232 nan 8.280 nan 0.000 0.477 152 Q N 1.970 121.856 119.800 0.143 0.000 2.430 152 Q HA -0.125 4.214 4.340 -0.001 0.000 0.365 152 Q C -0.412 175.477 176.000 -0.184 0.000 1.399 152 Q CA 1.005 56.903 55.803 0.159 0.000 1.050 152 Q CB -1.301 27.469 28.738 0.053 0.000 1.201 152 Q HN 0.778 nan 8.270 nan 0.000 0.320 153 G N 0.000 108.702 108.800 -0.163 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 44.880 45.100 -0.367 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925