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 2zss_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.061 176.094 -0.055 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.831 31.823 0.012 0.000 1.184 2 L N 3.609 124.757 121.223 -0.124 0.000 2.452 2 L HA 0.548 4.835 4.340 -0.089 0.000 0.267 2 L C 1.115 177.895 176.870 -0.150 0.000 1.188 2 L CA 0.886 55.516 54.840 -0.350 0.000 0.821 2 L CB 1.380 42.769 42.059 -1.116 0.000 1.102 2 L HN 0.961 nan 8.230 nan 0.000 0.470 3 S N 0.876 116.493 115.700 -0.138 0.000 2.624 3 S HA 0.178 4.595 4.470 -0.089 0.000 0.263 3 S C 0.906 175.554 174.600 0.079 0.000 1.287 3 S CA -0.602 57.593 58.200 -0.008 0.000 0.990 3 S CB 0.762 63.947 63.200 -0.024 0.000 0.950 3 S HN 0.594 nan 8.310 nan 0.000 0.561 4 E N 1.505 121.797 120.200 0.154 0.000 2.118 4 E HA -0.094 4.202 4.350 -0.089 0.000 0.195 4 E C 2.123 178.812 176.600 0.148 0.000 0.992 4 E CA 1.508 58.032 56.400 0.208 0.000 0.804 4 E CB -1.074 28.707 29.700 0.134 0.000 0.741 4 E HN 0.900 nan 8.360 nan 0.000 0.458 5 G N 1.116 109.957 108.800 0.069 0.000 2.418 5 G HA2 -0.271 3.635 3.960 -0.089 0.000 0.217 5 G HA3 -0.271 3.635 3.960 -0.089 0.000 0.217 5 G C 1.482 176.396 174.900 0.023 0.000 1.158 5 G CA 0.681 45.805 45.100 0.041 0.000 0.771 5 G HN 0.283 nan 8.290 nan 0.000 0.545 6 E N -0.380 119.796 120.200 -0.040 0.000 2.072 6 E HA -0.123 4.173 4.350 -0.089 0.000 0.191 6 E C 2.191 178.741 176.600 -0.084 0.000 0.985 6 E CA 0.739 57.066 56.400 -0.122 0.000 0.801 6 E CB -0.202 29.341 29.700 -0.262 0.000 0.750 6 E HN 0.720 nan 8.360 nan 0.000 0.452 7 W N 1.363 122.680 121.300 0.028 0.000 2.338 7 W HA -0.200 4.403 4.660 -0.094 0.000 0.304 7 W C 2.571 179.124 176.519 0.056 0.000 1.212 7 W CA 0.811 58.178 57.345 0.036 0.000 1.264 7 W CB -0.089 29.387 29.460 0.027 0.000 1.142 7 W HN 0.164 nan 8.180 nan 0.000 0.512 8 Q N 0.552 120.511 119.800 0.264 0.000 2.135 8 Q HA -0.217 4.069 4.340 -0.089 0.000 0.204 8 Q C 2.093 178.205 176.000 0.187 0.000 0.981 8 Q CA 1.604 57.522 55.803 0.192 0.000 0.856 8 Q CB -0.391 28.417 28.738 0.116 0.000 0.902 8 Q HN 0.374 nan 8.270 nan 0.000 0.425 9 L N -0.618 120.690 121.223 0.142 0.000 2.046 9 L HA -0.188 4.099 4.340 -0.089 0.000 0.208 9 L C 2.349 179.360 176.870 0.236 0.000 1.077 9 L CA 0.778 55.709 54.840 0.152 0.000 0.747 9 L CB -0.389 41.715 42.059 0.075 0.000 0.896 9 L HN 0.145 nan 8.230 nan 0.000 0.432 10 V N 0.062 120.109 119.914 0.222 0.000 2.343 10 V HA -0.279 3.788 4.120 -0.089 0.000 0.247 10 V C 2.238 178.525 176.094 0.322 0.000 1.051 10 V CA 1.664 64.128 62.300 0.273 0.000 1.036 10 V CB -0.286 31.681 31.823 0.239 0.000 0.654 10 V HN 0.363 nan 8.190 nan 0.000 0.451 11 L N -1.104 120.305 121.223 0.310 0.000 2.418 11 L HA -0.041 4.245 4.340 -0.089 0.000 0.218 11 L C 2.411 179.433 176.870 0.254 0.000 1.125 11 L CA 0.851 55.862 54.840 0.286 0.000 0.835 11 L CB -0.574 41.620 42.059 0.225 0.000 0.953 11 L HN 0.432 nan 8.230 nan 0.000 0.454 12 H N -0.465 118.695 119.070 0.150 0.000 2.357 12 H HA -0.154 4.348 4.556 -0.090 0.000 0.301 12 H C 2.147 177.507 175.328 0.053 0.000 1.082 12 H CA 1.880 57.983 56.048 0.092 0.000 1.342 12 H CB 0.098 29.910 29.762 0.084 0.000 1.389 12 H HN 0.028 nan 8.280 nan 0.000 0.511 13 V N 0.329 120.312 119.914 0.114 0.000 2.427 13 V HA -0.179 3.888 4.120 -0.089 0.000 0.248 13 V C 2.108 178.112 176.094 -0.150 0.000 1.051 13 V CA 1.728 64.001 62.300 -0.045 0.000 1.048 13 V CB -0.554 31.362 31.823 0.155 0.000 0.666 13 V HN 0.698 nan 8.190 nan 0.000 0.456 14 W N 0.464 121.688 121.300 -0.125 0.000 2.374 14 W HA -0.184 4.425 4.660 -0.084 0.000 0.288 14 W C 2.259 178.651 176.519 -0.212 0.000 1.218 14 W CA 1.669 58.918 57.345 -0.160 0.000 1.245 14 W CB -0.250 29.172 29.460 -0.064 0.000 1.126 14 W HN 0.416 nan 8.180 nan 0.000 0.545 15 A N 0.667 123.402 122.820 -0.140 0.000 2.019 15 A HA -0.195 4.071 4.320 -0.089 0.000 0.219 15 A C 1.927 179.297 177.584 -0.356 0.000 1.164 15 A CA 1.384 53.294 52.037 -0.212 0.000 0.644 15 A CB -0.524 18.391 19.000 -0.141 0.000 0.805 15 A HN 0.088 nan 8.150 nan 0.000 0.449 16 K N -0.207 119.900 120.400 -0.490 0.000 2.148 16 K HA -0.004 4.262 4.320 -0.089 0.000 0.204 16 K C 1.860 178.085 176.600 -0.625 0.000 1.050 16 K CA 1.090 57.033 56.287 -0.573 0.000 0.942 16 K CB -0.795 31.156 32.500 -0.915 0.000 0.724 16 K HN 0.367 nan 8.250 nan 0.000 0.446 17 V N 1.810 121.193 119.914 -0.885 0.000 2.427 17 V HA -0.169 3.898 4.120 -0.089 0.000 0.248 17 V C 1.912 177.493 176.094 -0.855 0.000 1.051 17 V CA 1.508 63.069 62.300 -1.232 0.000 1.048 17 V CB -0.425 30.329 31.823 -1.781 0.000 0.666 17 V HN 0.354 nan 8.190 nan 0.000 0.456 18 E N 0.134 119.930 120.200 -0.674 0.000 2.472 18 E HA -0.093 4.203 4.350 -0.089 0.000 0.200 18 E C 2.024 178.488 176.600 -0.226 0.000 1.046 18 E CA 0.815 56.984 56.400 -0.385 0.000 0.871 18 E CB -0.138 29.404 29.700 -0.263 0.000 0.806 18 E HN 0.616 nan 8.360 nan 0.000 0.533 19 A N 1.035 123.730 122.820 -0.208 0.000 2.208 19 A HA -0.060 4.207 4.320 -0.089 0.000 0.209 19 A C 0.791 178.350 177.584 -0.043 0.000 1.161 19 A CA 0.556 52.535 52.037 -0.097 0.000 0.782 19 A CB 0.437 19.395 19.000 -0.069 0.000 0.816 19 A HN 0.070 nan 8.150 nan 0.000 0.477 20 D N -1.224 119.156 120.400 -0.032 0.000 3.118 20 D HA 0.220 4.807 4.640 -0.089 0.000 0.259 20 D C 0.659 177.016 176.300 0.095 0.000 1.292 20 D CA -0.174 53.861 54.000 0.059 0.000 0.784 20 D CB 0.058 40.929 40.800 0.120 0.000 1.413 20 D HN -0.131 nan 8.370 nan 0.000 0.583 21 V N 1.117 121.008 119.914 -0.038 0.000 2.295 21 V HA -0.171 3.895 4.120 -0.089 0.000 0.246 21 V C 2.625 178.726 176.094 0.011 0.000 1.049 21 V CA 2.264 64.519 62.300 -0.075 0.000 1.024 21 V CB -0.650 31.132 31.823 -0.070 0.000 0.648 21 V HN 0.532 nan 8.190 nan 0.000 0.447 22 A N 0.444 123.271 122.820 0.013 0.000 1.933 22 A HA -0.089 4.178 4.320 -0.089 0.000 0.218 22 A C 2.404 179.988 177.584 0.000 0.000 1.175 22 A CA 1.955 53.997 52.037 0.008 0.000 0.628 22 A CB -1.177 17.826 19.000 0.004 0.000 0.814 22 A HN 0.535 nan 8.150 nan 0.000 0.444 23 G N -1.240 107.562 108.800 0.002 0.000 2.402 23 G HA2 -0.208 3.698 3.960 -0.089 0.000 0.216 23 G HA3 -0.208 3.698 3.960 -0.089 0.000 0.216 23 G C 1.371 176.213 174.900 -0.096 0.000 1.162 23 G CA 1.251 46.313 45.100 -0.063 0.000 0.777 23 G HN 0.682 nan 8.290 nan 0.000 0.539 24 H N 0.185 119.191 119.070 -0.107 0.000 2.353 24 H HA 0.006 4.508 4.556 -0.090 0.000 0.300 24 H C 2.840 178.107 175.328 -0.101 0.000 1.090 24 H CA 1.493 57.470 56.048 -0.117 0.000 1.327 24 H CB -0.323 29.342 29.762 -0.163 0.000 1.383 24 H HN 0.360 nan 8.280 nan 0.000 0.508 25 G N -0.005 108.824 108.800 0.048 0.000 2.418 25 G HA2 -0.274 3.633 3.960 -0.089 0.000 0.217 25 G HA3 -0.274 3.633 3.960 -0.089 0.000 0.217 25 G C 1.479 176.334 174.900 -0.076 0.000 1.158 25 G CA 0.681 45.774 45.100 -0.013 0.000 0.771 25 G HN 0.404 nan 8.290 nan 0.000 0.545 26 Q N 0.023 119.775 119.800 -0.081 0.000 2.061 26 Q HA -0.124 4.162 4.340 -0.089 0.000 0.204 26 Q C 2.246 178.161 176.000 -0.141 0.000 0.984 26 Q CA 1.560 57.289 55.803 -0.123 0.000 0.846 26 Q CB -0.099 28.580 28.738 -0.098 0.000 0.902 26 Q HN 0.334 nan 8.270 nan 0.000 0.421 27 D N 0.223 120.552 120.400 -0.118 0.000 2.144 27 D HA -0.091 4.496 4.640 -0.089 0.000 0.200 27 D C 1.778 178.012 176.300 -0.111 0.000 0.978 27 D CA 0.885 54.816 54.000 -0.114 0.000 0.833 27 D CB -0.057 40.673 40.800 -0.117 0.000 0.961 27 D HN 0.234 nan 8.370 nan 0.000 0.470 28 I N 0.265 120.779 120.570 -0.094 0.000 2.286 28 I HA -0.184 3.932 4.170 -0.089 0.000 0.245 28 I C 2.271 178.270 176.117 -0.197 0.000 1.104 28 I CA 0.574 61.823 61.300 -0.084 0.000 1.397 28 I CB -0.028 37.958 38.000 -0.024 0.000 1.072 28 I HN -0.036 nan 8.210 nan 0.000 0.417 29 L N 0.289 121.326 121.223 -0.311 0.000 2.093 29 L HA -0.205 4.082 4.340 -0.089 0.000 0.208 29 L C 2.489 178.857 176.870 -0.837 0.000 1.085 29 L CA 1.380 55.810 54.840 -0.683 0.000 0.755 29 L CB -0.416 41.199 42.059 -0.741 0.000 0.904 29 L HN 0.214 nan 8.230 nan 0.000 0.435 30 I N -0.359 119.956 120.570 -0.425 0.000 2.179 30 I HA -0.299 3.817 4.170 -0.089 0.000 0.242 30 I C 2.803 178.816 176.117 -0.173 0.000 1.088 30 I CA 1.056 62.219 61.300 -0.229 0.000 1.357 30 I CB -0.244 37.673 38.000 -0.137 0.000 1.051 30 I HN 0.223 nan 8.210 nan 0.000 0.409 31 R N 1.316 121.713 120.500 -0.171 0.000 2.096 31 R HA -0.182 4.105 4.340 -0.089 0.000 0.235 31 R C 2.105 178.341 176.300 -0.107 0.000 1.127 31 R CA 1.462 57.480 56.100 -0.135 0.000 0.968 31 R CB -0.728 29.500 30.300 -0.120 0.000 0.861 31 R HN 0.262 nan 8.270 nan 0.000 0.440 32 L N -0.387 120.753 121.223 -0.137 0.000 2.017 32 L HA -0.048 4.238 4.340 -0.089 0.000 0.208 32 L C 1.703 178.623 176.870 0.083 0.000 1.073 32 L CA 1.801 56.628 54.840 -0.022 0.000 0.745 32 L CB -0.648 41.339 42.059 -0.121 0.000 0.894 32 L HN 0.128 nan 8.230 nan 0.000 0.432 33 F N 0.182 120.121 119.950 -0.019 0.000 2.186 33 F HA -0.082 4.390 4.527 -0.092 0.000 0.299 33 F C 2.404 178.160 175.800 -0.073 0.000 1.090 33 F CA 1.035 59.014 58.000 -0.035 0.000 1.307 33 F CB -0.992 37.963 39.000 -0.075 0.000 1.019 33 F HN 0.113 nan 8.300 nan 0.000 0.489 34 K N -0.326 120.126 120.400 0.086 0.000 2.062 34 K HA -0.064 4.202 4.320 -0.089 0.000 0.205 34 K C 2.186 178.712 176.600 -0.124 0.000 1.051 34 K CA 1.467 57.740 56.287 -0.024 0.000 0.941 34 K CB -0.304 32.161 32.500 -0.057 0.000 0.719 34 K HN 0.051 nan 8.250 nan 0.000 0.440 35 S N -0.229 115.354 115.700 -0.196 0.000 2.428 35 S HA -0.032 4.384 4.470 -0.089 0.000 0.230 35 S C 0.307 174.437 174.600 -0.784 0.000 1.014 35 S CA 0.671 58.587 58.200 -0.474 0.000 0.957 35 S CB 0.011 62.908 63.200 -0.504 0.000 0.784 35 S HN 0.310 nan 8.310 nan 0.000 0.499 36 H N -0.500 118.454 119.070 -0.192 0.000 2.538 36 H HA 0.229 4.736 4.556 -0.080 0.000 0.239 36 H C -2.503 172.756 175.328 -0.115 0.000 1.401 36 H CA -1.472 54.404 56.048 -0.287 0.000 1.499 36 H CB 1.020 30.430 29.762 -0.587 0.000 1.624 36 H HN 0.116 nan 8.280 nan 0.000 0.524 37 P HA -0.189 nan 4.420 nan 0.000 0.221 37 P C 1.782 179.101 177.300 0.031 0.000 1.145 37 P CA 1.037 64.146 63.100 0.016 0.000 0.795 37 P CB 0.409 32.100 31.700 -0.015 0.000 0.775 38 E N 0.040 120.254 120.200 0.023 0.000 2.209 38 E HA -0.196 4.101 4.350 -0.089 0.000 0.196 38 E C 1.409 178.039 176.600 0.050 0.000 0.993 38 E CA 2.100 58.531 56.400 0.052 0.000 0.819 38 E CB -1.655 28.098 29.700 0.088 0.000 0.745 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.467 114.089 114.554 0.002 0.000 2.904 39 T HA -0.088 4.208 4.350 -0.089 0.000 0.267 39 T C 1.986 176.910 174.700 0.375 0.000 1.059 39 T CA 0.881 63.081 62.100 0.168 0.000 1.137 39 T CB -0.378 68.666 68.868 0.293 0.000 0.879 39 T HN 0.124 nan 8.240 nan 0.000 0.467 40 L N 1.835 123.150 121.223 0.154 0.000 2.131 40 L HA 0.092 4.379 4.340 -0.089 0.000 0.210 40 L C 2.459 179.358 176.870 0.047 0.000 1.092 40 L CA 1.888 56.594 54.840 -0.223 0.000 0.759 40 L CB -0.972 40.794 42.059 -0.489 0.000 0.903 40 L HN 0.335 nan 8.230 nan 0.000 0.435 41 E N -0.721 119.532 120.200 0.088 0.000 2.265 41 E HA -0.190 4.106 4.350 -0.089 0.000 0.196 41 E C 1.797 178.468 176.600 0.118 0.000 0.996 41 E CA 0.818 57.275 56.400 0.095 0.000 0.832 41 E CB 0.015 29.770 29.700 0.091 0.000 0.756 41 E HN 0.268 nan 8.360 nan 0.000 0.491 42 K N -0.276 120.222 120.400 0.163 0.000 2.439 42 K HA -0.041 4.226 4.320 -0.089 0.000 0.197 42 K C -0.314 176.206 176.600 -0.133 0.000 1.041 42 K CA 0.433 56.738 56.287 0.030 0.000 0.970 42 K CB -0.020 32.501 32.500 0.036 0.000 0.773 42 K HN 0.153 nan 8.250 nan 0.000 0.479 43 F N 1.409 121.373 119.950 0.023 0.000 2.293 43 F HA 0.132 4.606 4.527 -0.089 0.000 0.370 43 F C 0.993 176.722 175.800 -0.119 0.000 1.090 43 F CA -0.717 57.245 58.000 -0.063 0.000 1.133 43 F CB 1.155 40.177 39.000 0.037 0.000 1.360 43 F HN -0.165 nan 8.300 nan 0.000 0.489 44 D N 1.190 121.596 120.400 0.009 0.000 2.221 44 D HA -0.154 4.432 4.640 -0.089 0.000 0.204 44 D C 2.270 178.545 176.300 -0.041 0.000 0.982 44 D CA 1.057 55.053 54.000 -0.007 0.000 0.857 44 D CB -0.013 40.769 40.800 -0.031 0.000 0.934 44 D HN 0.462 nan 8.370 nan 0.000 0.475 45 R N -0.904 119.486 120.500 -0.185 0.000 2.120 45 R HA -0.107 4.179 4.340 -0.089 0.000 0.234 45 R C 0.803 176.908 176.300 -0.325 0.000 1.123 45 R CA 1.053 56.906 56.100 -0.411 0.000 0.975 45 R CB 0.044 29.777 30.300 -0.944 0.000 0.866 45 R HN 0.149 nan 8.270 nan 0.000 0.446 46 F N -0.753 119.231 119.950 0.057 0.000 2.798 46 F HA 0.175 4.646 4.527 -0.092 0.000 0.328 46 F C 1.263 176.910 175.800 -0.255 0.000 1.098 46 F CA -0.381 57.520 58.000 -0.165 0.000 1.172 46 F CB 0.284 39.087 39.000 -0.328 0.000 1.072 46 F HN -0.074 nan 8.300 nan 0.000 0.555 47 K N 1.053 121.484 120.400 0.052 0.000 2.504 47 K HA -0.137 4.129 4.320 -0.089 0.000 0.195 47 K C 1.538 178.140 176.600 0.003 0.000 1.036 47 K CA 1.451 57.733 56.287 -0.008 0.000 0.984 47 K CB -0.756 31.759 32.500 0.024 0.000 0.788 47 K HN 0.423 nan 8.250 nan 0.000 0.488 48 H N 0.844 119.924 119.070 0.017 0.000 2.546 48 H HA 0.065 4.568 4.556 -0.089 0.000 0.277 48 H C 0.198 175.534 175.328 0.014 0.000 1.004 48 H CA 0.032 56.089 56.048 0.015 0.000 1.231 48 H CB -0.387 29.387 29.762 0.021 0.000 1.382 48 H HN 0.147 nan 8.280 nan 0.000 0.580 49 L N 2.201 123.178 121.223 -0.409 0.000 2.315 49 L HA 0.135 4.421 4.340 -0.089 0.000 0.283 49 L C 0.710 177.499 176.870 -0.136 0.000 1.089 49 L CA -0.266 54.396 54.840 -0.297 0.000 0.833 49 L CB 1.030 42.888 42.059 -0.334 0.000 1.170 49 L HN -0.008 nan 8.230 nan 0.000 0.442 50 K N 1.168 121.528 120.400 -0.067 0.000 2.374 50 K HA 0.194 4.460 4.320 -0.089 0.000 0.202 50 K C 0.415 176.996 176.600 -0.033 0.000 1.040 50 K CA 0.166 56.428 56.287 -0.041 0.000 1.085 50 K CB 0.918 33.410 32.500 -0.013 0.000 0.873 50 K HN 0.719 nan 8.250 nan 0.000 0.539 51 T N -3.286 111.248 114.554 -0.034 0.000 2.896 51 T HA 0.289 4.586 4.350 -0.089 0.000 0.297 51 T C 0.915 175.598 174.700 -0.029 0.000 1.108 51 T CA -0.755 61.330 62.100 -0.026 0.000 1.004 51 T CB 2.587 71.445 68.868 -0.017 0.000 1.159 51 T HN 0.001 nan 8.240 nan 0.000 0.499 52 E N 0.720 120.904 120.200 -0.026 0.000 2.110 52 E HA -0.077 4.219 4.350 -0.089 0.000 0.193 52 E C 2.215 178.797 176.600 -0.031 0.000 0.988 52 E CA 1.296 57.679 56.400 -0.029 0.000 0.804 52 E CB -0.491 29.190 29.700 -0.032 0.000 0.745 52 E HN 0.777 nan 8.360 nan 0.000 0.458 53 A N 1.020 123.825 122.820 -0.025 0.000 1.933 53 A HA -0.237 4.029 4.320 -0.089 0.000 0.218 53 A C 1.916 179.490 177.584 -0.018 0.000 1.175 53 A CA 1.719 53.744 52.037 -0.021 0.000 0.628 53 A CB -0.485 18.506 19.000 -0.014 0.000 0.814 53 A HN 0.344 nan 8.150 nan 0.000 0.444 54 E N -0.702 119.488 120.200 -0.017 0.000 2.106 54 E HA -0.149 4.148 4.350 -0.089 0.000 0.192 54 E C 2.090 178.672 176.600 -0.031 0.000 0.984 54 E CA 1.277 57.671 56.400 -0.011 0.000 0.806 54 E CB -0.262 29.430 29.700 -0.013 0.000 0.750 54 E HN 0.673 nan 8.360 nan 0.000 0.458 55 M N 0.638 120.208 119.600 -0.050 0.000 2.080 55 M HA -0.212 4.214 4.480 -0.089 0.000 0.260 55 M C 2.118 178.378 176.300 -0.066 0.000 1.068 55 M CA 1.602 56.861 55.300 -0.069 0.000 1.109 55 M CB -0.253 32.321 32.600 -0.044 0.000 1.342 55 M HN -0.073 nan 8.290 nan 0.000 0.405 56 K N 0.078 120.448 120.400 -0.051 0.000 2.283 56 K HA -0.034 4.233 4.320 -0.089 0.000 0.202 56 K C 1.764 178.344 176.600 -0.032 0.000 1.048 56 K CA 1.147 57.405 56.287 -0.049 0.000 0.948 56 K CB -0.122 32.352 32.500 -0.044 0.000 0.742 56 K HN 0.308 nan 8.250 nan 0.000 0.458 57 A N 0.807 123.617 122.820 -0.017 0.000 2.218 57 A HA 0.021 4.288 4.320 -0.089 0.000 0.209 57 A C 0.914 178.510 177.584 0.019 0.000 1.168 57 A CA 0.025 52.063 52.037 0.002 0.000 0.804 57 A CB 0.188 19.196 19.000 0.012 0.000 0.834 57 A HN 0.109 nan 8.150 nan 0.000 0.482 58 S N 0.034 115.743 115.700 0.014 0.000 2.448 58 S HA 0.239 4.656 4.470 -0.089 0.000 0.279 58 S C 0.905 175.536 174.600 0.051 0.000 1.195 58 S CA -0.213 58.019 58.200 0.054 0.000 1.051 58 S CB 0.843 64.073 63.200 0.050 0.000 0.948 58 S HN 0.435 nan 8.310 nan 0.000 0.493 59 E N 3.879 124.124 120.200 0.075 0.000 2.152 59 E HA -0.086 4.211 4.350 -0.089 0.000 0.192 59 E C 1.260 177.927 176.600 0.112 0.000 0.983 59 E CA 1.442 57.884 56.400 0.070 0.000 0.818 59 E CB -0.123 29.615 29.700 0.063 0.000 0.758 59 E HN 0.809 nan 8.360 nan 0.000 0.467 60 D N -0.880 119.622 120.400 0.171 0.000 2.144 60 D HA -0.139 4.448 4.640 -0.089 0.000 0.199 60 D C 1.721 178.231 176.300 0.349 0.000 0.984 60 D CA 0.677 54.836 54.000 0.264 0.000 0.834 60 D CB -0.081 40.913 40.800 0.323 0.000 0.955 60 D HN 0.244 nan 8.370 nan 0.000 0.465 61 L N 0.795 122.126 121.223 0.181 0.000 2.093 61 L HA -0.033 4.253 4.340 -0.089 0.000 0.208 61 L C 2.031 178.863 176.870 -0.063 0.000 1.085 61 L CA 1.722 56.420 54.840 -0.238 0.000 0.755 61 L CB -0.598 41.165 42.059 -0.494 0.000 0.904 61 L HN -0.082 nan 8.230 nan 0.000 0.435 62 K N -0.684 119.712 120.400 -0.007 0.000 2.057 62 K HA -0.173 4.093 4.320 -0.089 0.000 0.206 62 K C 2.136 178.769 176.600 0.055 0.000 1.050 62 K CA 1.229 57.517 56.287 0.001 0.000 0.935 62 K CB -0.008 32.496 32.500 0.006 0.000 0.715 62 K HN 0.250 nan 8.250 nan 0.000 0.439 63 K N -0.533 119.934 120.400 0.112 0.000 2.063 63 K HA -0.208 4.059 4.320 -0.089 0.000 0.208 63 K C 2.150 178.859 176.600 0.181 0.000 1.048 63 K CA 1.659 58.029 56.287 0.138 0.000 0.928 63 K CB -0.266 32.334 32.500 0.166 0.000 0.713 63 K HN 0.294 nan 8.250 nan 0.000 0.442 64 H N -0.034 119.131 119.070 0.160 0.000 2.462 64 H HA -0.001 4.500 4.556 -0.091 0.000 0.292 64 H C 1.913 177.314 175.328 0.121 0.000 1.049 64 H CA 1.400 57.565 56.048 0.196 0.000 1.334 64 H CB -0.323 29.659 29.762 0.366 0.000 1.404 64 H HN 0.281 nan 8.280 nan 0.000 0.544 65 G N -0.291 108.524 108.800 0.024 0.000 2.440 65 G HA2 -0.238 3.669 3.960 -0.089 0.000 0.218 65 G HA3 -0.238 3.669 3.960 -0.089 0.000 0.218 65 G C 1.821 176.701 174.900 -0.032 0.000 1.154 65 G CA 1.181 46.256 45.100 -0.043 0.000 0.767 65 G HN 0.363 nan 8.290 nan 0.000 0.552 66 V N 0.873 120.784 119.914 -0.005 0.000 2.343 66 V HA -0.187 3.880 4.120 -0.089 0.000 0.247 66 V C 3.158 179.251 176.094 -0.002 0.000 1.051 66 V CA 2.351 64.656 62.300 0.008 0.000 1.036 66 V CB -0.940 30.898 31.823 0.025 0.000 0.654 66 V HN 0.392 nan 8.190 nan 0.000 0.451 67 T N 0.039 114.572 114.554 -0.035 0.000 2.720 67 T HA -0.192 4.105 4.350 -0.089 0.000 0.268 67 T C 1.924 176.585 174.700 -0.065 0.000 1.037 67 T CA 1.800 63.870 62.100 -0.050 0.000 1.144 67 T CB -0.264 68.542 68.868 -0.104 0.000 0.864 67 T HN 0.287 nan 8.240 nan 0.000 0.444 68 V N 1.337 121.170 119.914 -0.135 0.000 2.307 68 V HA -0.080 3.986 4.120 -0.089 0.000 0.245 68 V C 2.464 178.573 176.094 0.025 0.000 1.045 68 V CA 1.458 63.730 62.300 -0.046 0.000 1.024 68 V CB -0.597 31.202 31.823 -0.039 0.000 0.651 68 V HN 0.447 nan 8.190 nan 0.000 0.449 69 L N -0.525 120.736 121.223 0.063 0.000 2.156 69 L HA -0.113 4.173 4.340 -0.089 0.000 0.208 69 L C 2.575 179.575 176.870 0.217 0.000 1.095 69 L CA 1.482 56.437 54.840 0.192 0.000 0.770 69 L CB -0.943 41.227 42.059 0.185 0.000 0.914 69 L HN 0.356 nan 8.230 nan 0.000 0.439 70 T N 0.158 114.784 114.554 0.120 0.000 2.746 70 T HA -0.149 4.148 4.350 -0.089 0.000 0.267 70 T C 2.044 176.787 174.700 0.072 0.000 1.039 70 T CA 1.391 63.556 62.100 0.108 0.000 1.142 70 T CB -0.116 68.793 68.868 0.069 0.000 0.866 70 T HN 0.444 nan 8.240 nan 0.000 0.444 71 A N 1.168 124.016 122.820 0.046 0.000 1.898 71 A HA 0.037 4.303 4.320 -0.089 0.000 0.216 71 A C 2.224 179.786 177.584 -0.036 0.000 1.181 71 A CA 1.132 53.184 52.037 0.024 0.000 0.620 71 A CB -0.795 18.233 19.000 0.046 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 L N 0.228 121.398 121.223 -0.088 0.000 2.046 72 L HA -0.038 4.249 4.340 -0.089 0.000 0.208 72 L C 2.364 178.978 176.870 -0.427 0.000 1.077 72 L CA 2.286 56.949 54.840 -0.294 0.000 0.747 72 L CB -0.984 40.869 42.059 -0.343 0.000 0.896 72 L HN 0.304 nan 8.230 nan 0.000 0.432 73 G N -1.209 107.425 108.800 -0.278 0.000 2.418 73 G HA2 -0.232 3.674 3.960 -0.089 0.000 0.217 73 G HA3 -0.232 3.674 3.960 -0.089 0.000 0.217 73 G C 1.596 176.364 174.900 -0.219 0.000 1.158 73 G CA 0.694 45.565 45.100 -0.381 0.000 0.771 73 G HN 0.618 nan 8.290 nan 0.000 0.545 74 A N 0.411 123.182 122.820 -0.082 0.000 1.972 74 A HA 0.104 4.371 4.320 -0.089 0.000 0.219 74 A C 2.355 179.898 177.584 -0.067 0.000 1.169 74 A CA 1.090 53.098 52.037 -0.049 0.000 0.635 74 A CB -0.273 18.724 19.000 -0.005 0.000 0.810 74 A HN 0.394 nan 8.150 nan 0.000 0.446 75 I N -0.632 119.884 120.570 -0.090 0.000 2.333 75 I HA -0.178 3.939 4.170 -0.089 0.000 0.246 75 I C 2.234 178.314 176.117 -0.062 0.000 1.106 75 I CA 0.755 62.036 61.300 -0.032 0.000 1.411 75 I CB -0.168 37.812 38.000 -0.033 0.000 1.082 75 I HN 0.274 nan 8.210 nan 0.000 0.420 76 L N 0.387 121.486 121.223 -0.207 0.000 2.083 76 L HA -0.197 4.090 4.340 -0.089 0.000 0.209 76 L C 2.226 178.966 176.870 -0.215 0.000 1.083 76 L CA 1.406 56.138 54.840 -0.181 0.000 0.752 76 L CB -0.510 41.301 42.059 -0.413 0.000 0.899 76 L HN 0.148 nan 8.230 nan 0.000 0.433 77 K N -0.258 120.025 120.400 -0.194 0.000 2.504 77 K HA -0.076 4.190 4.320 -0.089 0.000 0.195 77 K C 1.614 178.099 176.600 -0.191 0.000 1.036 77 K CA 0.443 56.637 56.287 -0.154 0.000 0.984 77 K CB 0.138 32.591 32.500 -0.078 0.000 0.788 77 K HN 0.104 nan 8.250 nan 0.000 0.488 78 K N 0.777 121.064 120.400 -0.189 0.000 2.459 78 K HA 0.028 4.295 4.320 -0.089 0.000 0.193 78 K C -0.059 176.326 176.600 -0.359 0.000 1.030 78 K CA 0.302 56.484 56.287 -0.175 0.000 1.026 78 K CB 0.239 32.708 32.500 -0.050 0.000 0.809 78 K HN 0.056 nan 8.250 nan 0.000 0.504 79 K N -0.052 119.878 120.400 -0.784 0.000 3.150 79 K HA -0.252 4.015 4.320 -0.089 0.000 0.267 79 K C 0.673 176.662 176.600 -1.018 0.000 1.028 79 K CA 0.261 55.473 56.287 -1.792 0.000 0.753 79 K CB -1.811 29.811 32.500 -1.463 0.000 1.288 79 K HN 0.502 nan 8.250 nan 0.000 0.473 80 G N -0.433 108.038 108.800 -0.549 0.000 2.317 80 G HA2 -0.321 3.586 3.960 -0.089 0.000 0.227 80 G HA3 -0.321 3.586 3.960 -0.089 0.000 0.227 80 G C -0.041 174.327 174.900 -0.888 0.000 1.042 80 G CA 0.300 45.077 45.100 -0.537 0.000 0.623 80 G HN 0.566 nan 8.290 nan 0.000 0.509 81 H N 1.504 120.331 119.070 -0.405 0.000 2.640 81 H HA 0.445 4.950 4.556 -0.086 0.000 0.220 81 H C 1.288 176.515 175.328 -0.168 0.000 1.852 81 H CA 0.442 56.333 56.048 -0.262 0.000 1.275 81 H CB -0.529 29.131 29.762 -0.171 0.000 1.675 81 H HN 0.781 nan 8.280 nan 0.000 0.523 82 H N -0.752 118.328 119.070 0.016 0.000 2.486 82 H HA 0.113 4.615 4.556 -0.091 0.000 0.284 82 H C 1.237 176.575 175.328 0.017 0.000 1.103 82 H CA -0.042 56.012 56.048 0.011 0.000 1.089 82 H CB 0.594 30.361 29.762 0.009 0.000 1.603 82 H HN 0.374 nan 8.280 nan 0.000 0.557 83 E N 2.600 122.924 120.200 0.208 0.000 2.085 83 E HA -0.173 4.123 4.350 -0.089 0.000 0.194 83 E C 2.324 178.982 176.600 0.096 0.000 0.994 83 E CA 1.932 58.426 56.400 0.156 0.000 0.801 83 E CB -0.246 29.508 29.700 0.089 0.000 0.743 83 E HN 0.509 nan 8.360 nan 0.000 0.453 84 A N 0.092 122.958 122.820 0.078 0.000 1.972 84 A HA -0.165 4.102 4.320 -0.089 0.000 0.219 84 A C 2.001 179.616 177.584 0.051 0.000 1.169 84 A CA 1.793 53.862 52.037 0.053 0.000 0.635 84 A CB -0.516 18.509 19.000 0.042 0.000 0.810 84 A HN 0.302 nan 8.150 nan 0.000 0.446 85 E N -0.804 119.435 120.200 0.065 0.000 2.170 85 E HA 0.026 4.323 4.350 -0.089 0.000 0.191 85 E C 1.609 178.228 176.600 0.031 0.000 0.981 85 E CA 0.380 56.811 56.400 0.051 0.000 0.830 85 E CB -0.115 29.621 29.700 0.060 0.000 0.775 85 E HN 0.394 nan 8.360 nan 0.000 0.470 86 L N 0.785 122.016 121.223 0.012 0.000 2.240 86 L HA 0.010 4.297 4.340 -0.089 0.000 0.211 86 L C 1.988 178.842 176.870 -0.027 0.000 1.106 86 L CA 1.332 56.140 54.840 -0.054 0.000 0.793 86 L CB -0.496 41.481 42.059 -0.137 0.000 0.927 86 L HN 0.005 nan 8.230 nan 0.000 0.446 87 K N 0.212 120.616 120.400 0.006 0.000 2.020 87 K HA -0.165 4.102 4.320 -0.089 0.000 0.212 87 K C -0.626 175.982 176.600 0.014 0.000 1.050 87 K CA 1.910 58.204 56.287 0.010 0.000 0.929 87 K CB -0.778 31.733 32.500 0.019 0.000 0.714 87 K HN 0.218 nan 8.250 nan 0.000 0.443 88 P HA -0.124 nan 4.420 nan 0.000 0.222 88 P C 1.395 178.735 177.300 0.067 0.000 1.153 88 P CA 0.847 63.968 63.100 0.036 0.000 0.798 88 P CB 0.022 31.749 31.700 0.046 0.000 0.796 89 L N 0.282 121.548 121.223 0.071 0.000 2.027 89 L HA -0.008 4.278 4.340 -0.089 0.000 0.206 89 L C 2.463 179.407 176.870 0.123 0.000 1.074 89 L CA 1.962 56.871 54.840 0.114 0.000 0.745 89 L CB -1.443 40.625 42.059 0.016 0.000 0.898 89 L HN -0.114 nan 8.230 nan 0.000 0.433 90 A N -1.043 121.801 122.820 0.041 0.000 1.902 90 A HA -0.263 4.004 4.320 -0.089 0.000 0.217 90 A C 2.178 179.784 177.584 0.037 0.000 1.181 90 A CA 1.894 53.999 52.037 0.113 0.000 0.623 90 A CB -0.607 18.435 19.000 0.069 0.000 0.818 90 A HN 0.666 nan 8.150 nan 0.000 0.443 91 Q N 0.024 119.812 119.800 -0.021 0.000 2.084 91 Q HA -0.155 4.132 4.340 -0.089 0.000 0.202 91 Q C 2.497 178.391 176.000 -0.177 0.000 0.978 91 Q CA 2.027 57.761 55.803 -0.114 0.000 0.844 91 Q CB -0.299 28.398 28.738 -0.069 0.000 0.898 91 Q HN 0.859 nan 8.270 nan 0.000 0.426 92 S N -0.297 115.356 115.700 -0.078 0.000 2.406 92 S HA -0.139 4.277 4.470 -0.089 0.000 0.228 92 S C 1.520 175.896 174.600 -0.374 0.000 1.020 92 S CA 1.016 59.067 58.200 -0.249 0.000 0.965 92 S CB -0.326 62.788 63.200 -0.143 0.000 0.798 92 S HN 0.388 nan 8.310 nan 0.000 0.488 93 H N 1.722 120.719 119.070 -0.121 0.000 2.428 93 H HA 0.424 4.926 4.556 -0.090 0.000 0.296 93 H C 2.406 177.575 175.328 -0.265 0.000 1.062 93 H CA 1.060 57.112 56.048 0.007 0.000 1.350 93 H CB -0.484 29.403 29.762 0.207 0.000 1.403 93 H HN 0.575 nan 8.280 nan 0.000 0.533 94 A N -0.087 122.402 122.820 -0.552 0.000 1.855 94 A HA -0.122 4.144 4.320 -0.089 0.000 0.213 94 A C 2.414 179.301 177.584 -1.161 0.000 1.195 94 A CA 1.960 53.244 52.037 -1.255 0.000 0.610 94 A CB -0.757 17.203 19.000 -1.733 0.000 0.837 94 A HN 0.538 nan 8.150 nan 0.000 0.444 95 T N -3.475 110.563 114.554 -0.860 0.000 3.044 95 T HA 0.141 4.437 4.350 -0.089 0.000 0.255 95 T C 1.739 176.243 174.700 -0.327 0.000 1.073 95 T CA 1.280 63.023 62.100 -0.596 0.000 1.125 95 T CB 0.106 68.755 68.868 -0.365 0.000 0.908 95 T HN 0.414 nan 8.240 nan 0.000 0.480 96 K N -0.473 119.681 120.400 -0.409 0.000 2.225 96 K HA 0.103 4.369 4.320 -0.089 0.000 0.204 96 K C 2.099 178.505 176.600 -0.325 0.000 1.047 96 K CA 0.155 56.213 56.287 -0.381 0.000 0.970 96 K CB 0.224 32.388 32.500 -0.560 0.000 0.939 96 K HN 0.275 nan 8.250 nan 0.000 0.472 97 H N 1.303 120.226 119.070 -0.245 0.000 2.544 97 H HA 0.158 4.658 4.556 -0.092 0.000 0.269 97 H C -0.134 175.078 175.328 -0.193 0.000 0.970 97 H CA 0.542 56.433 56.048 -0.261 0.000 1.219 97 H CB 0.503 30.012 29.762 -0.421 0.000 1.421 97 H HN 0.087 nan 8.280 nan 0.000 0.555 98 K N 0.458 120.792 120.400 -0.110 0.000 3.239 98 K HA -0.123 4.144 4.320 -0.089 0.000 0.270 98 K C -0.713 175.858 176.600 -0.048 0.000 1.049 98 K CA 0.223 56.462 56.287 -0.080 0.000 0.769 98 K CB -2.044 30.439 32.500 -0.028 0.000 1.305 98 K HN 0.237 nan 8.250 nan 0.000 0.469 99 I N 1.581 122.147 120.570 -0.006 0.000 2.330 99 I HA 0.251 4.367 4.170 -0.089 0.000 0.289 99 I C -1.784 174.336 176.117 0.005 0.000 1.001 99 I CA -2.737 58.572 61.300 0.015 0.000 1.193 99 I CB 0.873 39.016 38.000 0.238 0.000 1.345 99 I HN -0.102 nan 8.210 nan 0.000 0.461 100 P HA 0.191 nan 4.420 nan 0.000 0.271 100 P C 1.339 178.555 177.300 -0.141 0.000 1.218 100 P CA -0.393 62.593 63.100 -0.190 0.000 0.780 100 P CB 1.096 32.541 31.700 -0.425 0.000 0.901 101 I N 1.345 121.839 120.570 -0.126 0.000 2.248 101 I HA -0.251 3.866 4.170 -0.089 0.000 0.248 101 I C 1.987 177.981 176.117 -0.205 0.000 1.107 101 I CA 1.899 63.052 61.300 -0.245 0.000 1.373 101 I CB -1.180 36.650 38.000 -0.284 0.000 1.055 101 I HN 0.466 nan 8.210 nan 0.000 0.418 102 K N 0.744 121.014 120.400 -0.216 0.000 2.209 102 K HA -0.158 4.109 4.320 -0.089 0.000 0.204 102 K C 2.058 178.317 176.600 -0.569 0.000 1.048 102 K CA 1.394 57.461 56.287 -0.366 0.000 0.940 102 K CB -0.479 31.848 32.500 -0.289 0.000 0.729 102 K HN 0.416 nan 8.250 nan 0.000 0.451 103 Y N -0.274 119.751 120.300 -0.458 0.000 2.516 103 Y HA -0.041 4.458 4.550 -0.086 0.000 0.291 103 Y C 1.557 177.389 175.900 -0.113 0.000 1.131 103 Y CA -0.067 57.842 58.100 -0.319 0.000 1.281 103 Y CB 0.169 38.672 38.460 0.071 0.000 1.013 103 Y HN -0.033 nan 8.280 nan 0.000 0.554 104 L N -0.047 121.203 121.223 0.046 0.000 2.217 104 L HA -0.163 4.123 4.340 -0.089 0.000 0.211 104 L C 2.400 179.297 176.870 0.045 0.000 1.107 104 L CA 1.051 55.945 54.840 0.089 0.000 0.783 104 L CB -0.337 41.745 42.059 0.039 0.000 0.919 104 L HN 0.281 nan 8.230 nan 0.000 0.442 105 E N 0.814 120.958 120.200 -0.092 0.000 2.077 105 E HA -0.215 4.081 4.350 -0.089 0.000 0.193 105 E C 2.234 178.865 176.600 0.051 0.000 0.989 105 E CA 1.346 57.711 56.400 -0.058 0.000 0.800 105 E CB -0.116 29.496 29.700 -0.146 0.000 0.746 105 E HN 0.471 nan 8.360 nan 0.000 0.452 106 F N 0.552 120.478 119.950 -0.040 0.000 2.134 106 F HA -0.152 4.340 4.527 -0.057 0.000 0.299 106 F C 2.556 178.359 175.800 0.004 0.000 1.097 106 F CA 0.321 58.228 58.000 -0.155 0.000 1.264 106 F CB -0.103 38.620 39.000 -0.461 0.000 1.001 106 F HN 0.117 nan 8.300 nan 0.000 0.479 107 I N -0.549 120.159 120.570 0.230 0.000 2.546 107 I HA -0.237 3.880 4.170 -0.089 0.000 0.255 107 I C 2.160 178.357 176.117 0.133 0.000 1.163 107 I CA 0.873 62.276 61.300 0.173 0.000 1.457 107 I CB -0.100 38.006 38.000 0.177 0.000 1.092 107 I HN 0.017 nan 8.210 nan 0.000 0.434 108 S N 0.703 116.480 115.700 0.128 0.000 2.383 108 S HA -0.145 4.271 4.470 -0.089 0.000 0.227 108 S C 1.781 176.464 174.600 0.138 0.000 1.026 108 S CA 1.025 59.289 58.200 0.106 0.000 0.981 108 S CB -0.193 63.067 63.200 0.101 0.000 0.818 108 S HN 0.469 nan 8.310 nan 0.000 0.472 109 E N 1.681 121.980 120.200 0.165 0.000 2.077 109 E HA -0.043 4.254 4.350 -0.089 0.000 0.193 109 E C 2.308 179.018 176.600 0.183 0.000 0.989 109 E CA 1.124 57.633 56.400 0.182 0.000 0.800 109 E CB -0.514 29.313 29.700 0.213 0.000 0.746 109 E HN 0.501 nan 8.360 nan 0.000 0.452 110 A N 0.966 123.881 122.820 0.158 0.000 1.930 110 A HA -0.096 4.171 4.320 -0.089 0.000 0.217 110 A C 2.332 179.998 177.584 0.136 0.000 1.175 110 A CA 0.822 52.932 52.037 0.123 0.000 0.627 110 A CB -0.557 18.486 19.000 0.072 0.000 0.815 110 A HN 0.159 nan 8.150 nan 0.000 0.443 111 I N -0.335 120.309 120.570 0.124 0.000 2.179 111 I HA -0.271 3.845 4.170 -0.089 0.000 0.242 111 I C 2.260 178.455 176.117 0.130 0.000 1.088 111 I CA 1.429 62.803 61.300 0.124 0.000 1.357 111 I CB -0.298 37.776 38.000 0.123 0.000 1.051 111 I HN 0.293 nan 8.210 nan 0.000 0.409 112 I N -0.352 120.328 120.570 0.182 0.000 2.315 112 I HA -0.322 3.795 4.170 -0.089 0.000 0.248 112 I C 2.693 178.959 176.117 0.249 0.000 1.117 112 I CA 1.203 62.661 61.300 0.263 0.000 1.404 112 I CB -0.630 37.559 38.000 0.314 0.000 1.071 112 I HN 0.360 nan 8.210 nan 0.000 0.419 113 H N 0.920 120.070 119.070 0.134 0.000 2.293 113 H HA -0.126 4.376 4.556 -0.090 0.000 0.300 113 H C 2.325 177.706 175.328 0.087 0.000 1.082 113 H CA 2.022 58.139 56.048 0.115 0.000 1.308 113 H CB 0.065 29.866 29.762 0.066 0.000 1.375 113 H HN 0.106 nan 8.280 nan 0.000 0.495 114 V N 1.483 121.492 119.914 0.159 0.000 2.407 114 V HA -0.253 3.814 4.120 -0.089 0.000 0.248 114 V C 3.031 179.080 176.094 -0.075 0.000 1.055 114 V CA 1.477 63.801 62.300 0.041 0.000 1.049 114 V CB -0.600 31.248 31.823 0.041 0.000 0.662 114 V HN 0.323 nan 8.190 nan 0.000 0.455 115 L N -0.645 120.507 121.223 -0.118 0.000 2.141 115 L HA -0.188 4.099 4.340 -0.089 0.000 0.209 115 L C 2.536 179.212 176.870 -0.323 0.000 1.094 115 L CA 1.840 56.492 54.840 -0.314 0.000 0.763 115 L CB -0.676 40.880 42.059 -0.839 0.000 0.908 115 L HN 0.476 nan 8.230 nan 0.000 0.437 116 H N -0.587 118.365 119.070 -0.195 0.000 2.357 116 H HA -0.103 4.400 4.556 -0.089 0.000 0.301 116 H C 2.401 177.685 175.328 -0.074 0.000 1.082 116 H CA 1.770 57.887 56.048 0.115 0.000 1.342 116 H CB 0.205 30.064 29.762 0.162 0.000 1.389 116 H HN 0.096 nan 8.280 nan 0.000 0.511 117 S N 0.024 115.631 115.700 -0.154 0.000 2.368 117 S HA -0.089 4.328 4.470 -0.089 0.000 0.225 117 S C 2.001 176.431 174.600 -0.283 0.000 1.030 117 S CA 1.391 59.466 58.200 -0.208 0.000 0.999 117 S CB -0.068 63.035 63.200 -0.161 0.000 0.844 117 S HN 0.464 nan 8.310 nan 0.000 0.459 118 R N -0.178 120.084 120.500 -0.398 0.000 2.246 118 R HA 0.123 4.410 4.340 -0.089 0.000 0.199 118 R C 0.030 175.815 176.300 -0.858 0.000 0.984 118 R CA 0.665 56.368 56.100 -0.661 0.000 1.015 118 R CB 0.191 29.947 30.300 -0.906 0.000 0.930 118 R HN 0.395 nan 8.270 nan 0.000 0.475 119 H N -0.640 118.363 119.070 -0.112 0.000 2.825 119 H HA 0.166 4.668 4.556 -0.090 0.000 0.226 119 H C -2.045 173.273 175.328 -0.017 0.000 1.414 119 H CA -1.763 54.249 56.048 -0.060 0.000 1.198 119 H CB 0.954 30.680 29.762 -0.061 0.000 2.013 119 H HN 0.062 nan 8.280 nan 0.000 0.530 120 P HA -0.080 nan 4.420 nan 0.000 0.218 120 P C 1.707 179.031 177.300 0.040 0.000 1.149 120 P CA 1.114 64.163 63.100 -0.084 0.000 0.817 120 P CB 0.070 31.646 31.700 -0.206 0.000 0.785 121 G N -0.097 108.739 108.800 0.061 0.000 2.534 121 G HA2 -0.130 3.777 3.960 -0.089 0.000 0.217 121 G HA3 -0.130 3.777 3.960 -0.089 0.000 0.217 121 G C 1.019 175.998 174.900 0.132 0.000 1.128 121 G CA 0.443 45.591 45.100 0.079 0.000 0.784 121 G HN 0.223 nan 8.290 nan 0.000 0.542 122 D N -0.935 119.583 120.400 0.198 0.000 2.440 122 D HA 0.154 4.741 4.640 -0.089 0.000 0.216 122 D C -0.528 175.993 176.300 0.368 0.000 1.150 122 D CA -0.274 53.891 54.000 0.275 0.000 0.832 122 D CB 0.586 41.540 40.800 0.257 0.000 0.992 122 D HN 0.237 nan 8.370 nan 0.000 0.502 123 F N 1.096 121.107 119.950 0.101 0.000 2.556 123 F HA 0.331 4.802 4.527 -0.093 0.000 0.384 123 F C 0.821 176.687 175.800 0.111 0.000 1.493 123 F CA -0.754 57.314 58.000 0.113 0.000 1.119 123 F CB 0.509 39.588 39.000 0.131 0.000 1.280 123 F HN -0.213 nan 8.300 nan 0.000 0.525 124 G N 0.373 109.191 108.800 0.029 0.000 2.570 124 G HA2 0.345 4.252 3.960 -0.089 0.000 0.276 124 G HA3 0.345 4.252 3.960 -0.089 0.000 0.276 124 G C 1.101 175.909 174.900 -0.153 0.000 1.346 124 G CA 0.070 45.151 45.100 -0.031 0.000 1.034 124 G HN 0.421 nan 8.290 nan 0.000 0.512 125 A N -0.509 122.251 122.820 -0.099 0.000 2.015 125 A HA -0.023 4.243 4.320 -0.089 0.000 0.219 125 A C 2.029 179.522 177.584 -0.152 0.000 1.163 125 A CA 2.144 54.100 52.037 -0.134 0.000 0.646 125 A CB -0.515 18.441 19.000 -0.074 0.000 0.806 125 A HN 0.684 nan 8.150 nan 0.000 0.448 126 D N 0.856 121.188 120.400 -0.113 0.000 2.084 126 D HA -0.091 4.495 4.640 -0.089 0.000 0.194 126 D C 1.829 178.051 176.300 -0.130 0.000 0.990 126 D CA 1.723 55.664 54.000 -0.097 0.000 0.826 126 D CB -0.930 39.834 40.800 -0.060 0.000 0.971 126 D HN 0.350 nan 8.370 nan 0.000 0.453 127 A N 0.292 123.020 122.820 -0.154 0.000 1.969 127 A HA -0.179 4.087 4.320 -0.089 0.000 0.218 127 A C 2.290 179.627 177.584 -0.412 0.000 1.169 127 A CA 1.527 53.467 52.037 -0.162 0.000 0.635 127 A CB -0.709 18.279 19.000 -0.020 0.000 0.810 127 A HN 0.294 nan 8.150 nan 0.000 0.445 128 Q N -0.638 118.708 119.800 -0.757 0.000 2.124 128 Q HA -0.103 4.184 4.340 -0.089 0.000 0.202 128 Q C 2.177 178.025 176.000 -0.252 0.000 0.977 128 Q CA 1.273 56.622 55.803 -0.756 0.000 0.850 128 Q CB -0.431 27.960 28.738 -0.579 0.000 0.901 128 Q HN 0.677 nan 8.270 nan 0.000 0.429 129 G N 0.568 109.253 108.800 -0.191 0.000 2.422 129 G HA2 -0.216 3.691 3.960 -0.089 0.000 0.218 129 G HA3 -0.216 3.691 3.960 -0.089 0.000 0.218 129 G C 1.467 176.309 174.900 -0.097 0.000 1.146 129 G CA 0.791 45.825 45.100 -0.110 0.000 0.769 129 G HN 0.416 nan 8.290 nan 0.000 0.547 130 A N 0.235 122.991 122.820 -0.106 0.000 1.898 130 A HA 0.073 4.340 4.320 -0.089 0.000 0.216 130 A C 2.288 179.821 177.584 -0.085 0.000 1.181 130 A CA 2.088 54.054 52.037 -0.119 0.000 0.620 130 A CB -0.314 18.628 19.000 -0.097 0.000 0.819 130 A HN 0.385 nan 8.150 nan 0.000 0.442 131 M N 0.620 120.236 119.600 0.026 0.000 2.229 131 M HA -0.083 4.343 4.480 -0.089 0.000 0.264 131 M C 1.723 178.066 176.300 0.072 0.000 1.063 131 M CA 1.667 57.038 55.300 0.119 0.000 1.114 131 M CB -0.816 32.023 32.600 0.398 0.000 1.387 131 M HN 0.583 nan 8.290 nan 0.000 0.420 132 N N 0.152 118.880 118.700 0.047 0.000 2.036 132 N HA -0.232 4.454 4.740 -0.089 0.000 0.195 132 N C 1.597 177.102 175.510 -0.008 0.000 1.037 132 N CA 1.712 54.779 53.050 0.029 0.000 0.855 132 N CB -0.046 38.446 38.487 0.009 0.000 1.033 132 N HN 0.466 nan 8.380 nan 0.000 0.423 133 K N 0.309 120.673 120.400 -0.060 0.000 2.097 133 K HA -0.062 4.204 4.320 -0.089 0.000 0.206 133 K C 2.133 178.670 176.600 -0.106 0.000 1.049 133 K CA 1.159 57.388 56.287 -0.097 0.000 0.933 133 K CB -0.134 32.266 32.500 -0.167 0.000 0.717 133 K HN 0.234 nan 8.250 nan 0.000 0.442 134 A N 1.293 124.026 122.820 -0.145 0.000 1.930 134 A HA -0.099 4.168 4.320 -0.089 0.000 0.217 134 A C 2.073 179.684 177.584 0.046 0.000 1.175 134 A CA 1.140 53.117 52.037 -0.100 0.000 0.627 134 A CB -0.491 18.454 19.000 -0.091 0.000 0.815 134 A HN 0.148 nan 8.150 nan 0.000 0.443 135 L N -0.835 120.407 121.223 0.031 0.000 2.156 135 L HA -0.123 4.163 4.340 -0.089 0.000 0.208 135 L C 2.509 179.460 176.870 0.135 0.000 1.095 135 L CA 1.034 55.916 54.840 0.069 0.000 0.770 135 L CB -0.531 41.549 42.059 0.036 0.000 0.914 135 L HN 0.453 nan 8.230 nan 0.000 0.439 136 E N 0.199 120.443 120.200 0.074 0.000 2.110 136 E HA -0.261 4.036 4.350 -0.089 0.000 0.193 136 E C 2.121 178.762 176.600 0.067 0.000 0.988 136 E CA 1.182 57.615 56.400 0.055 0.000 0.804 136 E CB -0.107 29.603 29.700 0.017 0.000 0.745 136 E HN 0.265 nan 8.360 nan 0.000 0.458 137 L N 0.505 121.783 121.223 0.092 0.000 2.093 137 L HA -0.128 4.159 4.340 -0.089 0.000 0.208 137 L C 2.068 179.040 176.870 0.170 0.000 1.085 137 L CA 1.431 56.351 54.840 0.133 0.000 0.755 137 L CB -0.570 41.602 42.059 0.189 0.000 0.904 137 L HN 0.073 nan 8.230 nan 0.000 0.435 138 F N 0.272 120.226 119.950 0.006 0.000 2.095 138 F HA -0.233 4.252 4.527 -0.069 0.000 0.298 138 F C 2.527 178.252 175.800 -0.125 0.000 1.104 138 F CA 1.679 59.611 58.000 -0.115 0.000 1.232 138 F CB -0.174 38.758 39.000 -0.114 0.000 0.987 138 F HN -0.012 nan 8.300 nan 0.000 0.475 139 R N 0.449 120.927 120.500 -0.037 0.000 2.081 139 R HA -0.183 4.103 4.340 -0.089 0.000 0.235 139 R C 2.365 178.534 176.300 -0.219 0.000 1.131 139 R CA 1.648 57.625 56.100 -0.206 0.000 0.960 139 R CB -0.550 29.715 30.300 -0.059 0.000 0.856 139 R HN 0.330 nan 8.270 nan 0.000 0.436 140 K N 0.927 121.263 120.400 -0.107 0.000 2.032 140 K HA -0.189 4.077 4.320 -0.089 0.000 0.209 140 K C 1.185 177.724 176.600 -0.101 0.000 1.048 140 K CA 2.068 58.306 56.287 -0.080 0.000 0.927 140 K CB 0.021 32.509 32.500 -0.021 0.000 0.712 140 K HN 0.010 nan 8.250 nan 0.000 0.441 141 D N 0.514 120.854 120.400 -0.100 0.000 2.194 141 D HA -0.055 4.531 4.640 -0.089 0.000 0.204 141 D C 1.908 178.099 176.300 -0.181 0.000 0.964 141 D CA 0.577 54.526 54.000 -0.084 0.000 0.846 141 D CB 0.076 40.893 40.800 0.028 0.000 0.962 141 D HN 0.223 nan 8.370 nan 0.000 0.490 142 I N 1.065 121.421 120.570 -0.356 0.000 2.252 142 I HA -0.177 3.940 4.170 -0.089 0.000 0.245 142 I C 2.319 178.239 176.117 -0.329 0.000 1.102 142 I CA 0.644 61.710 61.300 -0.390 0.000 1.385 142 I CB -0.724 36.866 38.000 -0.683 0.000 1.064 142 I HN -0.095 nan 8.210 nan 0.000 0.414 143 A N 0.915 123.525 122.820 -0.349 0.000 1.972 143 A HA -0.126 4.140 4.320 -0.089 0.000 0.219 143 A C 2.538 180.083 177.584 -0.066 0.000 1.169 143 A CA 1.800 53.684 52.037 -0.255 0.000 0.635 143 A CB -0.562 18.320 19.000 -0.198 0.000 0.810 143 A HN 0.433 nan 8.150 nan 0.000 0.446 144 A N -0.309 122.478 122.820 -0.054 0.000 1.930 144 A HA -0.097 4.170 4.320 -0.089 0.000 0.217 144 A C 2.092 179.699 177.584 0.039 0.000 1.175 144 A CA 1.653 53.690 52.037 -0.000 0.000 0.627 144 A CB -0.313 18.683 19.000 -0.006 0.000 0.815 144 A HN 0.540 nan 8.150 nan 0.000 0.443 145 K N -1.535 118.893 120.400 0.046 0.000 2.103 145 K HA -0.047 4.219 4.320 -0.089 0.000 0.204 145 K C 1.752 178.460 176.600 0.179 0.000 1.052 145 K CA 1.255 57.594 56.287 0.087 0.000 0.945 145 K CB -0.318 32.221 32.500 0.066 0.000 0.722 145 K HN 0.663 nan 8.250 nan 0.000 0.443 146 Y N 1.426 121.710 120.300 -0.027 0.000 2.114 146 Y HA -0.310 4.219 4.550 -0.036 0.000 0.282 146 Y C 2.588 178.539 175.900 0.085 0.000 1.165 146 Y CA 1.167 59.284 58.100 0.028 0.000 1.148 146 Y CB 0.037 38.504 38.460 0.012 0.000 0.972 146 Y HN 0.032 nan 8.280 nan 0.000 0.504 147 K N 0.738 121.258 120.400 0.200 0.000 2.057 147 K HA -0.253 4.014 4.320 -0.089 0.000 0.206 147 K C 2.052 178.705 176.600 0.088 0.000 1.050 147 K CA 1.600 57.957 56.287 0.117 0.000 0.935 147 K CB -0.179 32.361 32.500 0.068 0.000 0.715 147 K HN 0.338 nan 8.250 nan 0.000 0.439 148 E N 0.699 120.948 120.200 0.081 0.000 2.049 148 E HA -0.224 4.072 4.350 -0.089 0.000 0.198 148 E C 1.711 178.352 176.600 0.069 0.000 1.007 148 E CA 1.499 57.934 56.400 0.059 0.000 0.809 148 E CB -0.101 29.630 29.700 0.050 0.000 0.749 148 E HN 0.369 nan 8.360 nan 0.000 0.450 149 L N -0.616 120.676 121.223 0.115 0.000 2.610 149 L HA 0.134 4.420 4.340 -0.089 0.000 0.232 149 L C 1.383 178.352 176.870 0.165 0.000 1.149 149 L CA 0.466 55.408 54.840 0.169 0.000 0.872 149 L CB 0.146 42.328 42.059 0.206 0.000 0.992 149 L HN 0.506 nan 8.230 nan 0.000 0.447 150 G N -0.862 107.981 108.800 0.071 0.000 2.130 150 G HA2 -0.316 3.591 3.960 -0.089 0.000 0.216 150 G HA3 -0.316 3.591 3.960 -0.089 0.000 0.216 150 G C 0.114 174.832 174.900 -0.304 0.000 0.999 150 G CA -0.149 44.874 45.100 -0.128 0.000 0.686 150 G HN 0.431 nan 8.290 nan 0.000 0.515 151 Y N -0.674 119.596 120.300 -0.050 0.000 2.682 151 Y HA 0.350 4.837 4.550 -0.105 0.000 0.251 151 Y C 2.094 178.042 175.900 0.080 0.000 1.172 151 Y CA 0.379 58.446 58.100 -0.054 0.000 1.186 151 Y CB 0.599 38.902 38.460 -0.261 0.000 1.216 151 Y HN 0.366 nan 8.280 nan 0.000 0.540 152 Q N 0.843 120.765 119.800 0.203 0.000 2.245 152 Q HA 0.205 4.491 4.340 -0.089 0.000 0.201 152 Q C 0.977 177.035 176.000 0.097 0.000 0.955 152 Q CA 1.036 56.947 55.803 0.180 0.000 0.870 152 Q CB 0.185 28.990 28.738 0.112 0.000 0.945 152 Q HN 0.637 nan 8.270 nan 0.000 0.461 153 G N 0.000 108.831 108.800 0.052 0.000 5.446 153 G HA2 0.000 3.906 3.960 -0.089 0.000 0.244 153 G HA3 0.000 3.906 3.960 -0.089 0.000 0.244 153 G CA 0.000 45.112 45.100 0.020 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925