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 2irf_1_G DATA FIRST_RESID 5 DATA SEQUENCE RMRMRPWLEE QINSNTIPGL KWLNKEKKIF QIPWMHAARH GWDVEKDAPL DATA SEQUENCE FRNWAIHTGK HQPGIDKPDP KTWKANFRCA MNSLPDIEEV KDRSIKKGNN DATA SEQUENCE AFRVYRMLP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.366 176.300 0.110 0.000 0.893 5 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 M N 2.969 122.716 119.600 0.246 0.000 2.268 6 M HA 0.424 4.904 4.480 0.000 0.000 0.349 6 M C -0.280 176.249 176.300 0.381 0.000 1.485 6 M CA -0.235 55.254 55.300 0.315 0.000 1.094 6 M CB 0.643 33.467 32.600 0.373 0.000 1.843 6 M HN 0.392 nan 8.290 nan 0.000 0.460 7 R N 3.359 124.019 120.500 0.267 0.000 2.827 7 R HA 0.018 4.358 4.340 0.000 0.000 0.269 7 R C 1.148 177.628 176.300 0.300 0.000 1.048 7 R CA 0.337 56.595 56.100 0.263 0.000 1.173 7 R CB 0.232 30.627 30.300 0.159 0.000 1.070 7 R HN 0.875 nan 8.270 nan 0.000 0.498 8 M N 1.255 120.978 119.600 0.205 0.000 2.082 8 M HA -0.276 4.204 4.480 0.000 0.000 0.258 8 M C 2.094 178.420 176.300 0.042 0.000 1.069 8 M CA 1.871 57.120 55.300 -0.085 0.000 1.102 8 M CB -0.051 32.223 32.600 -0.544 0.000 1.336 8 M HN 0.493 nan 8.290 nan 0.000 0.404 9 R N 0.122 120.640 120.500 0.029 0.000 2.070 9 R HA -0.120 4.220 4.340 0.000 0.000 0.232 9 R C -0.861 175.475 176.300 0.060 0.000 1.138 9 R CA 2.041 58.158 56.100 0.029 0.000 0.936 9 R CB -1.756 28.564 30.300 0.034 0.000 0.839 9 R HN 0.313 nan 8.270 nan 0.000 0.429 10 P HA -0.183 nan 4.420 nan 0.000 0.218 10 P C 1.140 178.498 177.300 0.097 0.000 1.149 10 P CA 1.112 64.266 63.100 0.091 0.000 0.817 10 P CB -0.512 31.252 31.700 0.108 0.000 0.785 11 W N 0.777 122.059 121.300 -0.030 0.000 2.363 11 W HA -0.097 4.563 4.660 0.000 0.000 0.296 11 W C 2.235 178.695 176.519 -0.097 0.000 1.212 11 W CA 0.995 58.301 57.345 -0.066 0.000 1.260 11 W CB -0.897 28.528 29.460 -0.059 0.000 1.131 11 W HN -0.229 nan 8.180 nan 0.000 0.530 12 L N 0.590 121.800 121.223 -0.020 0.000 2.056 12 L HA -0.193 4.147 4.340 0.000 0.000 0.207 12 L C 2.472 179.072 176.870 -0.449 0.000 1.078 12 L CA 1.863 56.525 54.840 -0.296 0.000 0.749 12 L CB -0.602 41.376 42.059 -0.135 0.000 0.901 12 L HN 0.054 nan 8.230 nan 0.000 0.433 13 E N -0.381 119.648 120.200 -0.285 0.000 2.085 13 E HA -0.320 4.030 4.350 0.000 0.000 0.194 13 E C 1.920 178.394 176.600 -0.209 0.000 0.994 13 E CA 1.463 57.740 56.400 -0.205 0.000 0.801 13 E CB -0.063 29.653 29.700 0.027 0.000 0.743 13 E HN 0.498 nan 8.360 nan 0.000 0.453 14 E N 0.534 120.595 120.200 -0.231 0.000 2.153 14 E HA -0.219 4.131 4.350 0.000 0.000 0.194 14 E C 2.103 178.493 176.600 -0.351 0.000 0.988 14 E CA 0.830 57.088 56.400 -0.235 0.000 0.811 14 E CB 0.228 29.796 29.700 -0.221 0.000 0.746 14 E HN 0.141 nan 8.360 nan 0.000 0.466 15 Q N 0.198 119.663 119.800 -0.559 0.000 2.083 15 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 15 Q C 2.363 178.105 176.000 -0.430 0.000 0.969 15 Q CA 1.033 56.487 55.803 -0.581 0.000 0.838 15 Q CB -0.133 28.094 28.738 -0.851 0.000 0.900 15 Q HN 0.460 nan 8.270 nan 0.000 0.436 16 I N 1.315 121.590 120.570 -0.492 0.000 2.202 16 I HA -0.255 3.915 4.170 0.000 0.000 0.242 16 I C 1.750 177.667 176.117 -0.334 0.000 1.091 16 I CA 0.888 61.862 61.300 -0.544 0.000 1.368 16 I CB -0.405 36.962 38.000 -1.055 0.000 1.058 16 I HN 0.132 nan 8.210 nan 0.000 0.410 17 N N 0.768 119.356 118.700 -0.186 0.000 2.364 17 N HA -0.140 4.600 4.740 0.000 0.000 0.183 17 N C 1.979 177.459 175.510 -0.051 0.000 1.022 17 N CA 1.694 54.744 53.050 -0.000 0.000 0.883 17 N CB -0.319 38.211 38.487 0.071 0.000 0.965 17 N HN 0.428 nan 8.380 nan 0.000 0.438 18 S N 0.395 116.023 115.700 -0.120 0.000 2.489 18 S HA -0.018 4.452 4.470 0.000 0.000 0.228 18 S C 0.660 175.202 174.600 -0.096 0.000 0.995 18 S CA 0.064 58.200 58.200 -0.106 0.000 0.934 18 S CB -0.089 63.027 63.200 -0.140 0.000 0.771 18 S HN 0.200 nan 8.310 nan 0.000 0.522 19 N N 1.092 119.724 118.700 -0.114 0.000 2.708 19 N HA -0.149 4.591 4.740 0.000 0.000 0.251 19 N C 0.636 176.087 175.510 -0.099 0.000 1.123 19 N CA 1.466 54.458 53.050 -0.097 0.000 0.739 19 N CB -2.198 36.255 38.487 -0.057 0.000 1.113 19 N HN 0.880 nan 8.380 nan 0.000 0.561 20 T N -3.126 111.356 114.554 -0.121 0.000 3.081 20 T HA 0.232 4.582 4.350 0.000 0.000 0.250 20 T C 0.740 175.366 174.700 -0.124 0.000 1.100 20 T CA 0.057 62.092 62.100 -0.110 0.000 1.038 20 T CB 0.465 69.269 68.868 -0.107 0.000 0.962 20 T HN 0.130 nan 8.240 nan 0.000 0.516 21 I N 2.892 123.373 120.570 -0.148 0.000 2.355 21 I HA 0.416 4.586 4.170 0.000 0.000 0.288 21 I C -2.778 173.257 176.117 -0.137 0.000 0.999 21 I CA -3.532 57.672 61.300 -0.161 0.000 1.163 21 I CB 0.998 38.876 38.000 -0.204 0.000 1.316 21 I HN -0.099 nan 8.210 nan 0.000 0.454 22 P HA 0.209 nan 4.420 nan 0.000 0.262 22 P C 0.976 178.223 177.300 -0.088 0.000 1.199 22 P CA 0.687 63.728 63.100 -0.099 0.000 0.763 22 P CB 0.592 32.231 31.700 -0.100 0.000 0.790 23 G N 2.692 111.451 108.800 -0.068 0.000 2.258 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.233 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.233 23 G C -0.146 174.732 174.900 -0.036 0.000 1.006 23 G CA -0.278 44.795 45.100 -0.044 0.000 0.620 23 G HN 0.578 nan 8.290 nan 0.000 0.511 24 L N 2.491 123.674 121.223 -0.068 0.000 2.363 24 L HA 0.674 5.014 4.340 0.000 0.000 0.286 24 L C 0.424 177.214 176.870 -0.133 0.000 1.106 24 L CA 0.022 54.816 54.840 -0.077 0.000 0.859 24 L CB -0.115 41.859 42.059 -0.142 0.000 1.223 24 L HN 0.544 nan 8.230 nan 0.000 0.446 25 K N 2.649 122.992 120.400 -0.095 0.000 2.555 25 K HA 0.436 4.756 4.320 0.000 0.000 0.279 25 K C -1.596 174.985 176.600 -0.033 0.000 0.986 25 K CA -0.968 55.249 56.287 -0.116 0.000 0.880 25 K CB 0.639 33.123 32.500 -0.026 0.000 1.474 25 K HN 0.262 nan 8.250 nan 0.000 0.433 26 W N 1.837 123.189 121.300 0.087 0.000 2.272 26 W HA 0.301 4.961 4.660 0.000 0.000 0.318 26 W C 0.969 177.541 176.519 0.088 0.000 1.255 26 W CA -0.726 56.697 57.345 0.129 0.000 1.200 26 W CB 0.740 30.242 29.460 0.070 0.000 1.170 26 W HN 0.415 nan 8.180 nan 0.000 0.549 27 L N 2.248 123.688 121.223 0.362 0.000 2.307 27 L HA 0.068 4.409 4.340 0.000 0.000 0.211 27 L C 0.727 177.700 176.870 0.171 0.000 1.099 27 L CA 0.729 55.685 54.840 0.194 0.000 0.816 27 L CB -0.155 41.988 42.059 0.141 0.000 0.952 27 L HN 0.464 nan 8.230 nan 0.000 0.455 28 N N -0.103 118.726 118.700 0.215 0.000 2.747 28 N HA 0.044 4.784 4.740 0.000 0.000 0.262 28 N C 0.195 175.733 175.510 0.047 0.000 1.261 28 N CA -0.083 53.030 53.050 0.105 0.000 0.809 28 N CB 1.363 39.895 38.487 0.075 0.000 1.450 28 N HN -0.082 nan 8.380 nan 0.000 0.560 29 K N 1.593 121.932 120.400 -0.102 0.000 2.097 29 K HA -0.166 4.154 4.320 0.000 0.000 0.206 29 K C 1.242 177.559 176.600 -0.472 0.000 1.049 29 K CA 1.513 57.462 56.287 -0.563 0.000 0.933 29 K CB 0.285 32.403 32.500 -0.637 0.000 0.717 29 K HN 0.411 nan 8.250 nan 0.000 0.442 30 E N 1.346 121.405 120.200 -0.235 0.000 2.023 30 E HA -0.165 4.185 4.350 0.000 0.000 0.196 30 E C 1.024 177.549 176.600 -0.126 0.000 1.003 30 E CA 1.822 58.123 56.400 -0.165 0.000 0.809 30 E CB 0.077 29.721 29.700 -0.093 0.000 0.755 30 E HN 0.230 nan 8.360 nan 0.000 0.449 31 K N 0.277 120.639 120.400 -0.064 0.000 2.505 31 K HA 0.076 4.396 4.320 0.000 0.000 0.192 31 K C -0.033 176.589 176.600 0.037 0.000 1.025 31 K CA 0.292 56.575 56.287 -0.007 0.000 1.086 31 K CB 0.118 32.632 32.500 0.024 0.000 0.840 31 K HN 0.066 nan 8.250 nan 0.000 0.514 32 K N 0.780 121.164 120.400 -0.026 0.000 3.069 32 K HA -0.178 4.142 4.320 0.000 0.000 0.267 32 K C -0.582 176.332 176.600 0.523 0.000 1.082 32 K CA 0.479 56.832 56.287 0.109 0.000 0.782 32 K CB -1.503 31.068 32.500 0.119 0.000 1.230 32 K HN 0.270 nan 8.250 nan 0.000 0.488 33 I N 1.905 122.728 120.570 0.422 0.000 2.342 33 I HA 0.331 4.501 4.170 0.000 0.000 0.291 33 I C 0.420 176.894 176.117 0.595 0.000 1.010 33 I CA -0.721 60.818 61.300 0.398 0.000 1.308 33 I CB 0.308 38.427 38.000 0.199 0.000 1.400 33 I HN 0.016 nan 8.210 nan 0.000 0.488 34 F N 4.104 124.244 119.950 0.317 0.000 2.675 34 F HA 0.718 5.245 4.527 0.000 0.000 0.324 34 F C -0.958 174.939 175.800 0.162 0.000 1.106 34 F CA -1.129 56.984 58.000 0.190 0.000 0.970 34 F CB 1.227 40.167 39.000 -0.101 0.000 1.385 34 F HN 0.476 nan 8.300 nan 0.000 0.489 35 Q N 1.248 121.156 119.800 0.180 0.000 2.375 35 Q HA 0.756 5.096 4.340 0.000 0.000 0.271 35 Q C -1.889 174.271 176.000 0.267 0.000 1.074 35 Q CA -0.851 55.039 55.803 0.146 0.000 0.808 35 Q CB 2.954 31.758 28.738 0.110 0.000 1.327 35 Q HN 0.814 nan 8.270 nan 0.000 0.441 36 I N 3.194 123.974 120.570 0.350 0.000 2.433 36 I HA 0.412 4.582 4.170 0.000 0.000 0.292 36 I C -2.223 174.177 176.117 0.470 0.000 1.001 36 I CA -2.768 58.782 61.300 0.417 0.000 1.119 36 I CB 2.240 40.600 38.000 0.602 0.000 1.289 36 I HN 0.569 nan 8.210 nan 0.000 0.438 37 P HA -0.077 nan 4.420 nan 0.000 0.271 37 P C -0.776 176.829 177.300 0.508 0.000 1.216 37 P CA -0.006 63.294 63.100 0.333 0.000 0.771 37 P CB 0.808 32.579 31.700 0.118 0.000 0.864 38 W N 5.399 126.859 121.300 0.267 0.000 1.259 38 W HA 0.272 4.932 4.660 0.000 0.000 0.299 38 W C -0.759 175.910 176.519 0.250 0.000 0.843 38 W CA -0.622 56.895 57.345 0.287 0.000 2.171 38 W CB 0.598 30.199 29.460 0.235 0.000 1.945 38 W HN 0.300 nan 8.180 nan 0.000 0.493 39 M N 1.997 121.795 119.600 0.329 0.000 2.200 39 M HA 0.098 4.578 4.480 0.000 0.000 0.355 39 M C 0.626 177.083 176.300 0.261 0.000 1.283 39 M CA 0.386 55.878 55.300 0.320 0.000 1.124 39 M CB 0.556 33.359 32.600 0.337 0.000 1.625 39 M HN 0.019 nan 8.290 nan 0.000 0.463 40 H N 3.678 122.814 119.070 0.111 0.000 2.964 40 H HA 0.082 4.638 4.556 0.000 0.000 0.328 40 H C 0.361 175.537 175.328 -0.253 0.000 1.030 40 H CA 0.913 56.933 56.048 -0.046 0.000 1.445 40 H CB 1.167 30.924 29.762 -0.008 0.000 1.449 40 H HN 0.909 nan 8.280 nan 0.000 0.581 41 A N 4.227 126.634 122.820 -0.688 0.000 2.209 41 A HA 0.048 4.368 4.320 0.000 0.000 0.212 41 A C 2.030 179.255 177.584 -0.598 0.000 1.158 41 A CA 1.029 52.252 52.037 -1.358 0.000 0.742 41 A CB -0.165 17.888 19.000 -1.579 0.000 0.790 41 A HN 0.736 nan 8.150 nan 0.000 0.472 42 A N -0.589 122.235 122.820 0.007 0.000 2.169 42 A HA 0.232 4.552 4.320 0.000 0.000 0.210 42 A C 1.340 178.972 177.584 0.079 0.000 1.168 42 A CA 0.042 52.120 52.037 0.068 0.000 0.813 42 A CB -0.143 18.947 19.000 0.150 0.000 0.861 42 A HN 0.464 nan 8.150 nan 0.000 0.481 43 R N 0.684 121.259 120.500 0.124 0.000 2.389 43 R HA 0.149 4.489 4.340 0.000 0.000 0.295 43 R C -0.142 176.278 176.300 0.199 0.000 1.075 43 R CA -0.438 55.741 56.100 0.131 0.000 1.005 43 R CB 0.084 30.463 30.300 0.131 0.000 0.987 43 R HN 0.503 nan 8.270 nan 0.000 0.452 44 H N 2.929 122.062 119.070 0.105 0.000 3.034 44 H HA 0.120 4.676 4.556 0.000 0.000 0.324 44 H C 1.000 176.408 175.328 0.133 0.000 1.015 44 H CA 1.778 57.893 56.048 0.112 0.000 1.429 44 H CB 0.665 30.469 29.762 0.070 0.000 1.429 44 H HN 0.870 nan 8.280 nan 0.000 0.585 45 G N 2.977 111.546 108.800 -0.386 0.000 2.253 45 G HA2 -0.271 3.689 3.960 0.000 0.000 0.209 45 G HA3 -0.271 3.689 3.960 0.000 0.000 0.209 45 G C 0.125 175.007 174.900 -0.030 0.000 0.997 45 G CA -0.136 44.768 45.100 -0.327 0.000 0.640 45 G HN 0.758 nan 8.290 nan 0.000 0.496 46 W N 2.274 123.532 121.300 -0.070 0.000 2.190 46 W HA 0.548 5.208 4.660 0.000 0.000 0.330 46 W C -0.143 176.366 176.519 -0.016 0.000 1.299 46 W CA 0.768 58.102 57.345 -0.018 0.000 1.215 46 W CB 0.877 30.348 29.460 0.018 0.000 1.147 46 W HN 0.235 nan 8.180 nan 0.000 0.563 47 D N 4.139 123.998 120.400 -0.901 0.000 2.947 47 D HA 0.066 4.706 4.640 0.000 0.000 0.224 47 D C 0.073 175.579 176.300 -1.324 0.000 1.230 47 D CA -0.672 52.825 54.000 -0.838 0.000 0.871 47 D CB 2.051 42.617 40.800 -0.391 0.000 1.671 47 D HN 0.244 nan 8.370 nan 0.000 0.507 48 V N 3.385 122.650 119.914 -1.082 0.000 2.332 48 V HA -0.151 3.969 4.120 0.000 0.000 0.248 48 V C 1.543 177.435 176.094 -0.336 0.000 1.055 48 V CA 1.944 63.849 62.300 -0.658 0.000 1.038 48 V CB -0.296 31.424 31.823 -0.172 0.000 0.651 48 V HN 0.599 nan 8.190 nan 0.000 0.450 49 E N -0.080 119.958 120.200 -0.270 0.000 2.152 49 E HA -0.212 4.138 4.350 0.000 0.000 0.192 49 E C 2.095 178.574 176.600 -0.203 0.000 0.983 49 E CA 1.477 57.773 56.400 -0.174 0.000 0.818 49 E CB -0.172 29.453 29.700 -0.124 0.000 0.758 49 E HN 0.694 nan 8.360 nan 0.000 0.467 50 K N 0.446 120.681 120.400 -0.274 0.000 2.202 50 K HA -0.043 4.277 4.320 0.000 0.000 0.201 50 K C 1.115 177.563 176.600 -0.254 0.000 1.051 50 K CA 0.962 57.107 56.287 -0.236 0.000 0.977 50 K CB 0.420 32.790 32.500 -0.218 0.000 0.792 50 K HN -0.075 nan 8.250 nan 0.000 0.469 51 D N -0.549 119.631 120.400 -0.367 0.000 2.388 51 D HA 0.063 4.703 4.640 0.000 0.000 0.208 51 D C 0.896 177.075 176.300 -0.201 0.000 1.035 51 D CA 0.428 54.275 54.000 -0.256 0.000 0.875 51 D CB 0.963 41.621 40.800 -0.238 0.000 0.984 51 D HN 0.248 nan 8.370 nan 0.000 0.508 52 A N 1.771 124.488 122.820 -0.172 0.000 2.431 52 A HA 0.170 4.490 4.320 0.000 0.000 0.239 52 A C -0.806 176.698 177.584 -0.134 0.000 1.230 52 A CA -0.292 51.732 52.037 -0.022 0.000 0.928 52 A CB -0.063 19.190 19.000 0.421 0.000 1.006 52 A HN 0.012 nan 8.150 nan 0.000 0.520 53 P HA -0.202 nan 4.420 nan 0.000 0.216 53 P C 1.572 178.758 177.300 -0.191 0.000 1.150 53 P CA 0.924 63.923 63.100 -0.169 0.000 0.843 53 P CB 0.046 31.649 31.700 -0.162 0.000 0.787 54 L N -1.144 119.859 121.223 -0.366 0.000 2.093 54 L HA -0.070 4.270 4.340 0.000 0.000 0.208 54 L C 2.361 179.175 176.870 -0.093 0.000 1.085 54 L CA 1.828 56.490 54.840 -0.297 0.000 0.755 54 L CB -1.340 40.384 42.059 -0.559 0.000 0.904 54 L HN -0.243 nan 8.230 nan 0.000 0.435 55 F N -0.191 119.711 119.950 -0.081 0.000 2.206 55 F HA -0.038 4.489 4.527 0.000 0.000 0.298 55 F C 2.743 178.543 175.800 0.001 0.000 1.090 55 F CA 1.263 59.287 58.000 0.040 0.000 1.323 55 F CB -1.163 37.898 39.000 0.101 0.000 1.028 55 F HN 0.119 nan 8.300 nan 0.000 0.492 56 R N 1.004 121.448 120.500 -0.093 0.000 2.075 56 R HA -0.149 4.191 4.340 0.000 0.000 0.232 56 R C 1.821 177.932 176.300 -0.315 0.000 1.126 56 R CA 1.795 57.447 56.100 -0.747 0.000 0.963 56 R CB -0.615 29.271 30.300 -0.691 0.000 0.858 56 R HN 0.364 nan 8.270 nan 0.000 0.435 57 N N -0.207 118.496 118.700 0.005 0.000 2.104 57 N HA -0.238 4.503 4.740 0.000 0.000 0.190 57 N C 1.619 177.325 175.510 0.326 0.000 1.024 57 N CA 1.324 54.515 53.050 0.235 0.000 0.853 57 N CB -0.272 38.462 38.487 0.412 0.000 1.008 57 N HN 0.437 nan 8.380 nan 0.000 0.424 58 W N 1.964 123.328 121.300 0.107 0.000 2.388 58 W HA -0.083 4.577 4.660 0.000 0.000 0.294 58 W C 2.154 178.596 176.519 -0.128 0.000 1.212 58 W CA 1.140 58.344 57.345 -0.234 0.000 1.271 58 W CB -0.023 29.439 29.460 0.003 0.000 1.126 58 W HN 0.035 nan 8.180 nan 0.000 0.535 59 A N 0.836 123.561 122.820 -0.158 0.000 1.930 59 A HA -0.162 4.159 4.320 0.000 0.000 0.217 59 A C 1.945 179.391 177.584 -0.230 0.000 1.175 59 A CA 1.705 53.588 52.037 -0.256 0.000 0.627 59 A CB -0.949 17.810 19.000 -0.402 0.000 0.815 59 A HN 0.340 nan 8.150 nan 0.000 0.443 60 I N -1.533 118.934 120.570 -0.172 0.000 2.286 60 I HA -0.214 3.956 4.170 0.000 0.000 0.245 60 I C 2.486 178.515 176.117 -0.148 0.000 1.104 60 I CA 1.694 62.926 61.300 -0.114 0.000 1.397 60 I CB -0.497 37.473 38.000 -0.049 0.000 1.072 60 I HN 0.532 nan 8.210 nan 0.000 0.417 61 H N 1.188 120.096 119.070 -0.270 0.000 2.422 61 H HA -0.157 4.399 4.556 0.000 0.000 0.298 61 H C 2.010 177.036 175.328 -0.503 0.000 1.098 61 H CA 2.042 57.881 56.048 -0.349 0.000 1.315 61 H CB -0.007 29.465 29.762 -0.483 0.000 1.382 61 H HN 0.349 nan 8.280 nan 0.000 0.523 62 T N -3.697 110.437 114.554 -0.699 0.000 3.145 62 T HA 0.276 4.626 4.350 0.000 0.000 0.255 62 T C 1.576 176.040 174.700 -0.394 0.000 1.039 62 T CA 0.277 61.965 62.100 -0.688 0.000 0.928 62 T CB -0.160 68.164 68.868 -0.906 0.000 1.029 62 T HN 0.553 nan 8.240 nan 0.000 0.554 63 G N 2.144 110.765 108.800 -0.298 0.000 2.168 63 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 63 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 63 G C 0.973 175.808 174.900 -0.109 0.000 0.977 63 G CA 0.366 45.357 45.100 -0.182 0.000 0.659 63 G HN 0.485 nan 8.290 nan 0.000 0.533 64 K N -0.110 120.231 120.400 -0.100 0.000 2.418 64 K HA 0.100 4.420 4.320 0.000 0.000 0.195 64 K C 0.582 177.276 176.600 0.156 0.000 1.035 64 K CA 0.765 57.062 56.287 0.017 0.000 1.003 64 K CB 0.236 32.750 32.500 0.023 0.000 0.793 64 K HN 0.741 nan 8.250 nan 0.000 0.494 65 H N 0.177 119.233 119.070 -0.023 0.000 2.877 65 H HA 0.272 4.828 4.556 0.000 0.000 0.347 65 H C -1.372 173.946 175.328 -0.017 0.000 1.042 65 H CA -0.460 55.611 56.048 0.038 0.000 1.276 65 H CB 0.959 30.720 29.762 -0.002 0.000 1.681 65 H HN -0.165 nan 8.280 nan 0.000 0.521 66 Q N 6.306 125.841 119.800 -0.442 0.000 2.413 66 Q HA 0.297 4.637 4.340 0.000 0.000 0.258 66 Q C -2.553 173.117 176.000 -0.549 0.000 1.037 66 Q CA -2.200 53.370 55.803 -0.388 0.000 0.764 66 Q CB 1.881 30.519 28.738 -0.167 0.000 1.217 66 Q HN 0.507 nan 8.270 nan 0.000 0.490 67 P HA -0.128 nan 4.420 nan 0.000 0.258 67 P C 0.822 178.056 177.300 -0.109 0.000 1.172 67 P CA 1.392 64.326 63.100 -0.277 0.000 0.762 67 P CB 0.526 32.151 31.700 -0.124 0.000 0.764 68 G N 2.958 111.750 108.800 -0.013 0.000 2.383 68 G HA2 -0.319 3.641 3.960 0.000 0.000 0.229 68 G HA3 -0.319 3.641 3.960 0.000 0.000 0.229 68 G C 0.975 175.884 174.900 0.015 0.000 1.089 68 G CA 0.288 45.396 45.100 0.013 0.000 0.640 68 G HN 0.472 nan 8.290 nan 0.000 0.510 69 I N 1.038 121.598 120.570 -0.017 0.000 2.364 69 I HA 0.165 4.335 4.170 0.000 0.000 0.241 69 I C 0.660 176.803 176.117 0.044 0.000 1.082 69 I CA 0.603 61.904 61.300 0.001 0.000 1.401 69 I CB -0.252 37.733 38.000 -0.025 0.000 1.126 69 I HN 0.082 nan 8.210 nan 0.000 0.429 70 D N 2.655 123.095 120.400 0.066 0.000 2.302 70 D HA 0.093 4.733 4.640 0.000 0.000 0.248 70 D C -0.064 176.405 176.300 0.281 0.000 1.094 70 D CA -0.100 54.011 54.000 0.184 0.000 0.897 70 D CB 1.258 42.240 40.800 0.303 0.000 1.200 70 D HN 0.036 nan 8.370 nan 0.000 0.429 71 K N 2.600 123.116 120.400 0.194 0.000 2.368 71 K HA 0.185 4.506 4.320 0.000 0.000 0.282 71 K C -2.390 174.294 176.600 0.140 0.000 1.035 71 K CA -1.222 55.153 56.287 0.147 0.000 0.973 71 K CB 0.389 32.927 32.500 0.063 0.000 0.957 71 K HN 0.017 nan 8.250 nan 0.000 0.474 72 P HA -0.057 nan 4.420 nan 0.000 0.261 72 P C -1.097 175.914 177.300 -0.481 0.000 1.183 72 P CA 0.420 63.456 63.100 -0.108 0.000 0.761 72 P CB 0.403 32.107 31.700 0.007 0.000 0.785 73 D N 4.285 124.007 120.400 -1.129 0.000 2.613 73 D HA 0.206 4.846 4.640 0.000 0.000 0.312 73 D C -1.916 173.439 176.300 -1.575 0.000 1.202 73 D CA -2.135 51.265 54.000 -0.999 0.000 0.825 73 D CB 0.438 40.909 40.800 -0.548 0.000 1.113 73 D HN 0.025 nan 8.370 nan 0.000 0.502 74 P HA -0.167 nan 4.420 nan 0.000 0.216 74 P C 1.171 178.304 177.300 -0.279 0.000 1.150 74 P CA 1.329 64.100 63.100 -0.548 0.000 0.843 74 P CB 0.448 32.126 31.700 -0.037 0.000 0.787 75 K N -1.194 119.005 120.400 -0.337 0.000 2.026 75 K HA -0.088 4.232 4.320 0.000 0.000 0.208 75 K C 2.051 178.537 176.600 -0.191 0.000 1.048 75 K CA 1.845 57.975 56.287 -0.260 0.000 0.929 75 K CB -0.833 31.520 32.500 -0.244 0.000 0.713 75 K HN 0.147 nan 8.250 nan 0.000 0.439 76 T N 0.005 114.438 114.554 -0.201 0.000 2.812 76 T HA -0.107 4.244 4.350 0.000 0.000 0.264 76 T C 1.325 176.092 174.700 0.113 0.000 1.042 76 T CA 0.871 62.936 62.100 -0.058 0.000 1.140 76 T CB -0.153 68.684 68.868 -0.051 0.000 0.870 76 T HN 0.282 nan 8.240 nan 0.000 0.445 77 W N 2.150 123.457 121.300 0.012 0.000 2.338 77 W HA 0.013 4.673 4.660 0.000 0.000 0.304 77 W C 2.379 178.900 176.519 0.003 0.000 1.212 77 W CA 0.465 57.865 57.345 0.092 0.000 1.264 77 W CB -1.033 28.515 29.460 0.147 0.000 1.142 77 W HN 0.271 nan 8.180 nan 0.000 0.512 78 K N 0.202 120.569 120.400 -0.055 0.000 2.025 78 K HA -0.058 4.262 4.320 0.000 0.000 0.207 78 K C 2.246 178.679 176.600 -0.280 0.000 1.049 78 K CA 1.681 57.542 56.287 -0.709 0.000 0.933 78 K CB -0.329 31.664 32.500 -0.846 0.000 0.714 78 K HN -0.067 nan 8.250 nan 0.000 0.438 79 A N 1.304 124.067 122.820 -0.095 0.000 1.902 79 A HA -0.184 4.136 4.320 0.000 0.000 0.217 79 A C 1.812 179.459 177.584 0.104 0.000 1.181 79 A CA 1.879 53.925 52.037 0.015 0.000 0.623 79 A CB -0.724 18.277 19.000 0.001 0.000 0.818 79 A HN 0.376 nan 8.150 nan 0.000 0.443 80 N N -1.181 117.614 118.700 0.158 0.000 2.120 80 N HA -0.113 4.627 4.740 0.000 0.000 0.188 80 N C 1.337 177.017 175.510 0.282 0.000 1.024 80 N CA 1.499 54.688 53.050 0.232 0.000 0.852 80 N CB -0.465 38.202 38.487 0.300 0.000 1.003 80 N HN 0.518 nan 8.380 nan 0.000 0.424 81 F N 1.551 121.600 119.950 0.164 0.000 2.113 81 F HA -0.052 4.475 4.527 0.000 0.000 0.297 81 F C 2.490 178.344 175.800 0.089 0.000 1.103 81 F CA 1.269 59.329 58.000 0.100 0.000 1.248 81 F CB -0.157 38.944 39.000 0.168 0.000 0.999 81 F HN -0.081 nan 8.300 nan 0.000 0.475 82 R N -0.345 120.374 120.500 0.365 0.000 2.073 82 R HA -0.186 4.154 4.340 0.000 0.000 0.234 82 R C 2.334 178.701 176.300 0.111 0.000 1.134 82 R CA 2.133 58.441 56.100 0.348 0.000 0.952 82 R CB -1.093 29.473 30.300 0.444 0.000 0.850 82 R HN 0.443 nan 8.270 nan 0.000 0.433 83 C N 0.352 119.707 119.300 0.091 0.000 2.432 83 C HA -0.040 4.420 4.460 0.000 0.000 0.277 83 C C 2.955 177.942 174.990 -0.005 0.000 1.249 83 C CA 0.841 59.889 59.018 0.051 0.000 1.725 83 C CB -1.062 26.718 27.740 0.067 0.000 2.028 83 C HN 0.731 nan 8.230 nan 0.000 0.477 84 A N 0.003 122.795 122.820 -0.047 0.000 1.908 84 A HA -0.186 4.134 4.320 0.000 0.000 0.218 84 A C 2.190 179.633 177.584 -0.236 0.000 1.181 84 A CA 1.802 53.762 52.037 -0.128 0.000 0.627 84 A CB -0.492 18.389 19.000 -0.198 0.000 0.818 84 A HN 0.503 nan 8.150 nan 0.000 0.445 85 M N 0.105 119.504 119.600 -0.334 0.000 2.117 85 M HA -0.124 4.356 4.480 0.000 0.000 0.262 85 M C 1.676 177.912 176.300 -0.106 0.000 1.065 85 M CA 1.328 56.440 55.300 -0.312 0.000 1.114 85 M CB -1.608 30.782 32.600 -0.350 0.000 1.361 85 M HN 0.416 nan 8.290 nan 0.000 0.408 86 N N 0.777 119.457 118.700 -0.033 0.000 2.149 86 N HA -0.119 4.621 4.740 0.000 0.000 0.188 86 N C 1.761 177.273 175.510 0.003 0.000 1.019 86 N CA 1.896 54.955 53.050 0.015 0.000 0.857 86 N CB -0.620 37.883 38.487 0.026 0.000 0.997 86 N HN 0.467 nan 8.380 nan 0.000 0.426 87 S N 0.249 115.940 115.700 -0.015 0.000 2.481 87 S HA 0.045 4.515 4.470 0.000 0.000 0.231 87 S C 0.857 175.453 174.600 -0.008 0.000 0.996 87 S CA -0.060 58.137 58.200 -0.005 0.000 0.942 87 S CB -0.471 62.730 63.200 0.001 0.000 0.768 87 S HN 0.167 nan 8.310 nan 0.000 0.520 88 L N 3.027 124.234 121.223 -0.027 0.000 2.462 88 L HA 0.198 4.538 4.340 0.000 0.000 0.272 88 L C -0.925 175.952 176.870 0.012 0.000 1.166 88 L CA -1.303 53.526 54.840 -0.017 0.000 0.880 88 L CB 0.231 42.263 42.059 -0.046 0.000 1.142 88 L HN 0.141 nan 8.230 nan 0.000 0.473 89 P HA -0.084 nan 4.420 nan 0.000 0.227 89 P C 0.328 177.652 177.300 0.040 0.000 1.161 89 P CA 0.682 63.799 63.100 0.028 0.000 0.788 89 P CB 0.204 31.919 31.700 0.026 0.000 0.822 90 D N -0.403 120.024 120.400 0.045 0.000 2.388 90 D HA 0.152 4.792 4.640 0.000 0.000 0.221 90 D C 0.354 176.711 176.300 0.094 0.000 1.133 90 D CA -0.386 53.652 54.000 0.063 0.000 0.831 90 D CB -0.374 40.462 40.800 0.059 0.000 0.962 90 D HN 0.223 nan 8.370 nan 0.000 0.502 91 I N 1.030 121.658 120.570 0.096 0.000 2.548 91 I HA 0.260 4.430 4.170 0.000 0.000 0.287 91 I C -0.849 175.367 176.117 0.164 0.000 1.103 91 I CA -0.808 60.584 61.300 0.153 0.000 1.049 91 I CB 2.160 40.238 38.000 0.130 0.000 1.232 91 I HN -0.016 nan 8.210 nan 0.000 0.429 92 E N 4.976 125.293 120.200 0.196 0.000 2.343 92 E HA 0.500 4.850 4.350 0.000 0.000 0.270 92 E C -1.192 175.481 176.600 0.122 0.000 0.895 92 E CA -0.946 55.545 56.400 0.151 0.000 0.767 92 E CB 2.647 32.386 29.700 0.064 0.000 1.248 92 E HN 0.527 nan 8.360 nan 0.000 0.440 93 E N 1.341 121.498 120.200 -0.070 0.000 2.331 93 E HA 0.202 4.552 4.350 0.000 0.000 0.272 93 E C -0.898 175.521 176.600 -0.302 0.000 1.036 93 E CA -0.697 55.407 56.400 -0.494 0.000 0.864 93 E CB 1.288 30.592 29.700 -0.660 0.000 1.035 93 E HN 0.378 nan 8.360 nan 0.000 0.408 94 V N 6.472 126.185 119.914 -0.335 0.000 2.217 94 V HA 0.092 4.212 4.120 0.000 0.000 0.264 94 V C 0.819 176.782 176.094 -0.219 0.000 1.107 94 V CA -0.333 61.850 62.300 -0.194 0.000 0.913 94 V CB 0.441 32.187 31.823 -0.129 0.000 1.153 94 V HN 0.753 nan 8.190 nan 0.000 0.469 95 K N 1.915 122.190 120.400 -0.209 0.000 2.152 95 K HA -0.229 4.091 4.320 0.000 0.000 0.206 95 K C 1.654 178.163 176.600 -0.151 0.000 1.048 95 K CA 2.018 58.185 56.287 -0.200 0.000 0.933 95 K CB -0.002 32.398 32.500 -0.166 0.000 0.721 95 K HN 0.909 nan 8.250 nan 0.000 0.447 96 D N 0.126 120.461 120.400 -0.108 0.000 2.264 96 D HA -0.160 4.480 4.640 0.000 0.000 0.208 96 D C 1.669 177.929 176.300 -0.068 0.000 0.966 96 D CA 0.872 54.826 54.000 -0.077 0.000 0.864 96 D CB 0.065 40.834 40.800 -0.051 0.000 0.933 96 D HN 0.120 nan 8.370 nan 0.000 0.499 97 R N 0.106 120.561 120.500 -0.074 0.000 2.206 97 R HA 0.230 4.570 4.340 0.000 0.000 0.198 97 R C 0.373 176.626 176.300 -0.078 0.000 0.986 97 R CA -0.017 56.068 56.100 -0.025 0.000 1.029 97 R CB 0.315 30.628 30.300 0.022 0.000 0.966 97 R HN -0.002 nan 8.270 nan 0.000 0.487 98 S N 1.182 116.761 115.700 -0.201 0.000 2.568 98 S HA 0.179 4.649 4.470 0.000 0.000 0.282 98 S C 0.289 174.600 174.600 -0.481 0.000 1.338 98 S CA 0.245 58.214 58.200 -0.386 0.000 1.045 98 S CB 0.645 63.616 63.200 -0.383 0.000 0.873 98 S HN 0.169 nan 8.310 nan 0.000 0.516 99 I N 2.479 122.566 120.570 -0.804 0.000 2.796 99 I HA 0.140 4.310 4.170 0.000 0.000 0.277 99 I C 0.662 176.513 176.117 -0.443 0.000 1.331 99 I CA -0.238 60.715 61.300 -0.577 0.000 0.983 99 I CB 0.732 38.392 38.000 -0.568 0.000 1.410 99 I HN 0.676 nan 8.210 nan 0.000 0.561 100 K N 2.110 122.360 120.400 -0.250 0.000 2.630 100 K HA 0.237 4.557 4.320 0.000 0.000 0.204 100 K C -0.026 176.614 176.600 0.066 0.000 1.024 100 K CA 0.037 56.299 56.287 -0.042 0.000 1.157 100 K CB 0.056 32.529 32.500 -0.045 0.000 0.899 100 K HN 0.369 nan 8.250 nan 0.000 0.501 101 K N 0.248 120.653 120.400 0.008 0.000 2.350 101 K HA 0.540 4.860 4.320 0.000 0.000 0.241 101 K C -0.061 176.570 176.600 0.052 0.000 0.994 101 K CA -0.343 55.967 56.287 0.039 0.000 0.839 101 K CB 1.889 34.391 32.500 0.002 0.000 1.244 101 K HN 0.230 nan 8.250 nan 0.000 0.443 102 G N 1.145 109.980 108.800 0.057 0.000 2.750 102 G HA2 -0.289 3.671 3.960 0.000 0.000 0.228 102 G HA3 -0.289 3.671 3.960 0.000 0.000 0.228 102 G C -0.753 174.210 174.900 0.104 0.000 1.367 102 G CA -0.542 44.599 45.100 0.068 0.000 0.871 102 G HN 0.734 nan 8.290 nan 0.000 0.560 103 N N 0.967 119.727 118.700 0.101 0.000 2.530 103 N HA 0.139 4.879 4.740 0.000 0.000 0.273 103 N C 0.636 176.231 175.510 0.142 0.000 1.173 103 N CA 0.370 53.488 53.050 0.113 0.000 0.967 103 N CB -0.045 38.494 38.487 0.086 0.000 1.109 103 N HN 0.671 nan 8.380 nan 0.000 0.453 104 N N 0.104 118.898 118.700 0.156 0.000 2.738 104 N HA -0.180 4.560 4.740 0.000 0.000 0.249 104 N C -0.810 174.885 175.510 0.308 0.000 1.047 104 N CA 0.749 53.914 53.050 0.192 0.000 0.707 104 N CB -1.474 37.098 38.487 0.142 0.000 0.937 104 N HN 0.655 nan 8.380 nan 0.000 0.545 105 A N 0.137 123.129 122.820 0.287 0.000 2.425 105 A HA 0.585 4.905 4.320 0.000 0.000 0.242 105 A C 0.373 178.212 177.584 0.424 0.000 1.077 105 A CA 0.198 52.400 52.037 0.274 0.000 0.781 105 A CB 0.186 19.325 19.000 0.231 0.000 1.020 105 A HN 0.496 nan 8.150 nan 0.000 0.494 106 F N -1.364 118.703 119.950 0.194 0.000 2.741 106 F HA 0.804 5.332 4.527 0.000 0.000 0.313 106 F C -0.706 175.141 175.800 0.079 0.000 1.153 106 F CA -1.238 56.883 58.000 0.202 0.000 0.931 106 F CB 1.308 40.387 39.000 0.132 0.000 1.335 106 F HN 0.542 nan 8.300 nan 0.000 0.460 107 R N 1.014 121.617 120.500 0.172 0.000 2.750 107 R HA 0.812 5.152 4.340 0.000 0.000 0.281 107 R C -1.784 174.514 176.300 -0.004 0.000 0.972 107 R CA -1.263 54.748 56.100 -0.148 0.000 0.912 107 R CB 2.684 32.748 30.300 -0.393 0.000 1.187 107 R HN 0.600 nan 8.270 nan 0.000 0.464 108 V N 3.122 122.903 119.914 -0.221 0.000 2.459 108 V HA 0.477 4.597 4.120 0.000 0.000 0.295 108 V C -1.058 174.737 176.094 -0.500 0.000 1.029 108 V CA -0.648 61.539 62.300 -0.189 0.000 0.874 108 V CB 1.211 33.007 31.823 -0.045 0.000 0.985 108 V HN 0.608 nan 8.190 nan 0.000 0.438 109 Y N 2.772 122.760 120.300 -0.521 0.000 2.576 109 Y HA 0.709 5.259 4.550 0.000 0.000 0.346 109 Y C 0.108 175.794 175.900 -0.357 0.000 1.018 109 Y CA -0.878 56.911 58.100 -0.518 0.000 1.050 109 Y CB 2.139 40.138 38.460 -0.768 0.000 1.280 109 Y HN 0.477 nan 8.280 nan 0.000 0.474 110 R N 2.515 123.080 120.500 0.108 0.000 2.561 110 R HA 0.572 4.912 4.340 0.000 0.000 0.297 110 R C -1.564 174.912 176.300 0.293 0.000 0.969 110 R CA -0.653 55.575 56.100 0.213 0.000 0.879 110 R CB 1.153 31.527 30.300 0.122 0.000 1.178 110 R HN 0.786 nan 8.270 nan 0.000 0.445 111 M N 5.233 125.060 119.600 0.379 0.000 2.105 111 M HA 0.184 4.664 4.480 0.000 0.000 0.350 111 M C -0.619 175.787 176.300 0.177 0.000 1.308 111 M CA -0.859 54.619 55.300 0.297 0.000 1.108 111 M CB 0.967 33.766 32.600 0.331 0.000 1.622 111 M HN 0.311 nan 8.290 nan 0.000 0.468 112 L N 7.221 128.523 121.223 0.133 0.000 2.534 112 L HA 0.158 4.498 4.340 0.000 0.000 0.271 112 L C -1.288 175.624 176.870 0.070 0.000 1.178 112 L CA -0.791 54.101 54.840 0.088 0.000 0.907 112 L CB -0.636 41.465 42.059 0.071 0.000 1.164 112 L HN 0.487 nan 8.230 nan 0.000 0.482 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.122 63.100 0.036 0.000 0.800 113 P CB 0.000 31.715 31.700 0.025 0.000 0.726