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 2nxb_1_A DATA FIRST_RESID 34 DATA SEQUENCE RKTNQLQYMQ NVVVKTLWKH QFAWPFYQPV DAIKLNLPDY HKIIKNPMDM DATA SEQUENCE GTIKKRLENN YYWSASECMQ DFNTMFTNCY IYNKPTDDIV LMAQALEKIF DATA SEQUENCE LQKVAQMPQE E 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 34 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.309 176.300 0.015 0.000 0.893 34 R CA 0.000 56.109 56.100 0.015 0.000 0.921 34 R CB 0.000 30.305 30.300 0.009 0.000 0.687 35 K N 1.378 121.794 120.400 0.027 0.000 2.180 35 K HA 0.372 4.550 4.320 -0.235 0.000 0.251 35 K C 0.838 177.443 176.600 0.009 0.000 1.014 35 K CA 0.420 56.727 56.287 0.032 0.000 0.913 35 K CB 0.831 33.371 32.500 0.066 0.000 1.008 35 K HN 0.888 nan 8.250 nan 0.000 0.490 36 T N -0.666 113.881 114.554 -0.011 0.000 2.855 36 T HA -0.008 4.201 4.350 -0.235 0.000 0.314 36 T C 1.080 175.780 174.700 -0.000 0.000 1.077 36 T CA -0.486 61.594 62.100 -0.033 0.000 1.095 36 T CB 0.410 69.233 68.868 -0.074 0.000 0.987 36 T HN 0.391 nan 8.240 nan 0.000 0.546 37 N N 1.165 119.859 118.700 -0.009 0.000 2.166 37 N HA -0.116 4.483 4.740 -0.235 0.000 0.186 37 N C 2.037 177.571 175.510 0.040 0.000 1.019 37 N CA 1.400 54.457 53.050 0.013 0.000 0.856 37 N CB -0.388 38.094 38.487 -0.008 0.000 0.993 37 N HN 0.713 nan 8.380 nan 0.000 0.426 38 Q N 0.242 120.049 119.800 0.010 0.000 2.119 38 Q HA 0.016 4.215 4.340 -0.235 0.000 0.201 38 Q C 2.145 178.209 176.000 0.106 0.000 0.972 38 Q CA 0.776 56.600 55.803 0.034 0.000 0.847 38 Q CB -0.094 28.632 28.738 -0.021 0.000 0.903 38 Q HN 0.345 nan 8.270 nan 0.000 0.433 39 L N 0.438 121.704 121.223 0.072 0.000 2.093 39 L HA -0.219 3.980 4.340 -0.235 0.000 0.208 39 L C 2.401 179.343 176.870 0.119 0.000 1.085 39 L CA 1.135 56.034 54.840 0.098 0.000 0.755 39 L CB -0.271 41.849 42.059 0.102 0.000 0.904 39 L HN 0.283 nan 8.230 nan 0.000 0.435 40 Q N -1.152 118.711 119.800 0.104 0.000 2.084 40 Q HA -0.272 3.927 4.340 -0.235 0.000 0.202 40 Q C 2.082 178.153 176.000 0.118 0.000 0.978 40 Q CA 1.990 57.850 55.803 0.096 0.000 0.844 40 Q CB -0.305 28.478 28.738 0.075 0.000 0.898 40 Q HN 0.477 nan 8.270 nan 0.000 0.426 41 Y N 0.747 121.058 120.300 0.019 0.000 2.181 41 Y HA -0.253 4.156 4.550 -0.235 0.000 0.288 41 Y C 2.085 178.005 175.900 0.033 0.000 1.146 41 Y CA 1.346 59.455 58.100 0.014 0.000 1.164 41 Y CB 0.022 38.478 38.460 -0.007 0.000 0.982 41 Y HN 0.067 nan 8.280 nan 0.000 0.515 42 M N 0.213 119.904 119.600 0.151 0.000 2.149 42 M HA -0.266 4.073 4.480 -0.235 0.000 0.261 42 M C 2.239 178.592 176.300 0.087 0.000 1.064 42 M CA 1.778 57.144 55.300 0.110 0.000 1.102 42 M CB -1.300 31.408 32.600 0.179 0.000 1.369 42 M HN 0.494 nan 8.290 nan 0.000 0.408 43 Q N 0.293 120.140 119.800 0.079 0.000 2.062 43 Q HA -0.093 4.106 4.340 -0.235 0.000 0.196 43 Q C 1.390 177.393 176.000 0.006 0.000 0.967 43 Q CA 1.396 57.239 55.803 0.067 0.000 0.832 43 Q CB 0.138 28.915 28.738 0.065 0.000 0.899 43 Q HN 0.626 nan 8.270 nan 0.000 0.442 44 N N -1.227 117.454 118.700 -0.031 0.000 2.392 44 N HA 0.001 4.600 4.740 -0.235 0.000 0.177 44 N C 1.094 176.541 175.510 -0.106 0.000 1.066 44 N CA 0.326 53.346 53.050 -0.049 0.000 0.895 44 N CB 0.899 39.373 38.487 -0.022 0.000 0.988 44 N HN 0.020 nan 8.380 nan 0.000 0.457 45 V N -0.738 119.033 119.914 -0.238 0.000 2.950 45 V HA 0.034 4.013 4.120 -0.235 0.000 0.231 45 V C 1.923 177.863 176.094 -0.258 0.000 1.205 45 V CA 0.378 62.471 62.300 -0.346 0.000 1.239 45 V CB 0.080 31.437 31.823 -0.776 0.000 1.050 45 V HN -0.047 nan 8.190 nan 0.000 0.498 46 V N 0.234 119.972 119.914 -0.293 0.000 2.255 46 V HA -0.170 3.809 4.120 -0.235 0.000 0.243 46 V C 2.417 178.549 176.094 0.063 0.000 1.038 46 V CA 2.061 64.281 62.300 -0.134 0.000 1.008 46 V CB -0.439 31.302 31.823 -0.137 0.000 0.645 46 V HN 0.352 nan 8.190 nan 0.000 0.449 47 V N 0.080 120.099 119.914 0.176 0.000 2.295 47 V HA -0.300 3.679 4.120 -0.235 0.000 0.246 47 V C 2.447 178.701 176.094 0.266 0.000 1.049 47 V CA 2.418 64.915 62.300 0.329 0.000 1.024 47 V CB -0.725 31.280 31.823 0.304 0.000 0.648 47 V HN 0.552 nan 8.190 nan 0.000 0.447 48 K N -0.358 120.117 120.400 0.124 0.000 2.063 48 K HA -0.204 3.975 4.320 -0.235 0.000 0.208 48 K C 2.166 178.864 176.600 0.164 0.000 1.048 48 K CA 2.058 58.406 56.287 0.101 0.000 0.928 48 K CB -0.250 32.261 32.500 0.018 0.000 0.713 48 K HN 0.524 nan 8.250 nan 0.000 0.442 49 T N 1.346 115.975 114.554 0.125 0.000 2.732 49 T HA -0.087 4.122 4.350 -0.235 0.000 0.261 49 T C 1.714 176.547 174.700 0.222 0.000 1.040 49 T CA 1.086 63.265 62.100 0.133 0.000 1.145 49 T CB -0.125 68.783 68.868 0.066 0.000 0.866 49 T HN 0.046 nan 8.240 nan 0.000 0.427 50 L N 0.312 121.684 121.223 0.247 0.000 2.046 50 L HA -0.018 4.180 4.340 -0.235 0.000 0.208 50 L C 2.212 179.320 176.870 0.396 0.000 1.077 50 L CA 1.380 56.398 54.840 0.296 0.000 0.747 50 L CB -0.920 41.314 42.059 0.293 0.000 0.896 50 L HN 0.455 nan 8.230 nan 0.000 0.432 51 W N 1.043 122.503 121.300 0.268 0.000 2.342 51 W HA -0.238 4.291 4.660 -0.218 0.000 0.297 51 W C 2.089 178.818 176.519 0.349 0.000 1.213 51 W CA 1.588 59.131 57.345 0.330 0.000 1.251 51 W CB -0.006 29.543 29.460 0.147 0.000 1.136 51 W HN 0.222 nan 8.180 nan 0.000 0.526 52 K N -1.066 119.611 120.400 0.462 0.000 2.418 52 K HA -0.102 4.077 4.320 -0.235 0.000 0.195 52 K C 0.899 177.648 176.600 0.249 0.000 1.035 52 K CA 0.099 56.583 56.287 0.330 0.000 1.003 52 K CB -0.388 32.249 32.500 0.227 0.000 0.793 52 K HN -0.079 nan 8.250 nan 0.000 0.494 53 H N 2.373 121.545 119.070 0.169 0.000 2.928 53 H HA -0.059 4.358 4.556 -0.232 0.000 0.338 53 H C 1.006 176.389 175.328 0.091 0.000 1.047 53 H CA 0.704 56.804 56.048 0.088 0.000 1.435 53 H CB 1.085 30.899 29.762 0.087 0.000 1.428 53 H HN 0.233 nan 8.280 nan 0.000 0.590 54 Q N 3.229 122.995 119.800 -0.056 0.000 2.297 54 Q HA -0.122 4.077 4.340 -0.235 0.000 0.208 54 Q C 0.428 176.689 176.000 0.436 0.000 0.981 54 Q CA 1.517 57.385 55.803 0.108 0.000 0.876 54 Q CB -0.034 28.640 28.738 -0.106 0.000 0.921 54 Q HN 0.394 nan 8.270 nan 0.000 0.446 55 F N 0.063 120.310 119.950 0.495 0.000 2.727 55 F HA 0.469 4.859 4.527 -0.228 0.000 0.302 55 F C 1.842 177.623 175.800 -0.032 0.000 1.097 55 F CA -0.692 57.420 58.000 0.187 0.000 1.330 55 F CB -0.185 38.910 39.000 0.158 0.000 1.084 55 F HN 0.215 nan 8.300 nan 0.000 0.578 56 A N 0.781 123.711 122.820 0.183 0.000 2.067 56 A HA -0.091 4.088 4.320 -0.235 0.000 0.217 56 A C 2.052 179.317 177.584 -0.533 0.000 1.156 56 A CA 0.732 52.769 52.037 -0.000 0.000 0.683 56 A CB -1.130 17.929 19.000 0.098 0.000 0.808 56 A HN 0.612 nan 8.150 nan 0.000 0.455 57 W N 0.453 121.291 121.300 -0.770 0.000 2.350 57 W HA -0.076 4.467 4.660 -0.195 0.000 0.289 57 W C -1.649 174.359 176.519 -0.851 0.000 1.215 57 W CA 1.361 57.865 57.345 -1.401 0.000 1.236 57 W CB -2.216 26.813 29.460 -0.718 0.000 1.130 57 W HN 0.272 nan 8.180 nan 0.000 0.541 58 P HA -0.109 nan 4.420 nan 0.000 0.228 58 P C 0.804 177.541 177.300 -0.939 0.000 1.151 58 P CA 1.395 63.805 63.100 -1.150 0.000 0.770 58 P CB -0.622 30.164 31.700 -1.523 0.000 0.786 59 F N -3.951 115.730 119.950 -0.447 0.000 2.693 59 F HA 0.147 4.581 4.527 -0.155 0.000 0.303 59 F C 1.465 177.189 175.800 -0.126 0.000 1.097 59 F CA -0.010 57.829 58.000 -0.269 0.000 1.330 59 F CB -0.568 38.281 39.000 -0.252 0.000 1.067 59 F HN -0.114 nan 8.300 nan 0.000 0.565 60 Y N 0.797 120.996 120.300 -0.169 0.000 2.509 60 Y HA 0.023 4.436 4.550 -0.227 0.000 0.293 60 Y C 1.216 177.140 175.900 0.040 0.000 1.133 60 Y CA 0.087 58.070 58.100 -0.194 0.000 1.283 60 Y CB -0.515 37.818 38.460 -0.213 0.000 1.001 60 Y HN 0.161 nan 8.280 nan 0.000 0.555 61 Q N -1.224 118.664 119.800 0.146 0.000 2.462 61 Q HA 0.421 4.620 4.340 -0.235 0.000 0.285 61 Q C -3.413 172.598 176.000 0.017 0.000 1.035 61 Q CA -2.610 53.250 55.803 0.096 0.000 0.799 61 Q CB 2.092 30.888 28.738 0.097 0.000 1.452 61 Q HN -0.138 nan 8.270 nan 0.000 0.404 62 P HA 0.026 nan 4.420 nan 0.000 0.267 62 P C -0.184 177.080 177.300 -0.060 0.000 1.200 62 P CA -0.225 62.865 63.100 -0.017 0.000 0.772 62 P CB 0.380 32.078 31.700 -0.004 0.000 0.855 63 V N 3.087 122.945 119.914 -0.093 0.000 2.599 63 V HA -0.048 3.931 4.120 -0.235 0.000 0.300 63 V C 0.872 176.833 176.094 -0.222 0.000 1.034 63 V CA 0.594 62.773 62.300 -0.202 0.000 1.115 63 V CB -0.182 31.468 31.823 -0.288 0.000 0.934 63 V HN 0.541 nan 8.190 nan 0.000 0.485 64 D N 3.263 123.530 120.400 -0.222 0.000 2.312 64 D HA 0.499 4.998 4.640 -0.235 0.000 0.252 64 D C 0.421 176.561 176.300 -0.266 0.000 1.150 64 D CA 0.423 54.319 54.000 -0.174 0.000 0.870 64 D CB 2.022 42.754 40.800 -0.114 0.000 1.153 64 D HN 0.565 nan 8.370 nan 0.000 0.457 65 A N 4.511 127.219 122.820 -0.186 0.000 1.993 65 A HA 0.047 4.226 4.320 -0.235 0.000 0.202 65 A C 1.911 179.443 177.584 -0.086 0.000 1.461 65 A CA -0.035 51.877 52.037 -0.208 0.000 0.824 65 A CB -0.072 18.934 19.000 0.010 0.000 1.024 65 A HN 0.589 nan 8.150 nan 0.000 0.507 66 I N 1.041 121.594 120.570 -0.029 0.000 2.614 66 I HA -0.152 3.877 4.170 -0.235 0.000 0.258 66 I C 2.765 178.865 176.117 -0.028 0.000 1.189 66 I CA 1.909 63.201 61.300 -0.013 0.000 1.462 66 I CB -1.427 36.570 38.000 -0.005 0.000 1.092 66 I HN 0.497 nan 8.210 nan 0.000 0.442 67 K N 1.126 121.497 120.400 -0.048 0.000 2.128 67 K HA 0.305 4.484 4.320 -0.235 0.000 0.202 67 K C 1.595 178.165 176.600 -0.050 0.000 1.050 67 K CA 1.114 57.375 56.287 -0.044 0.000 0.966 67 K CB -1.176 31.297 32.500 -0.046 0.000 0.759 67 K HN 0.289 nan 8.250 nan 0.000 0.454 68 L N 3.747 124.922 121.223 -0.080 0.000 2.796 68 L HA 0.319 4.518 4.340 -0.235 0.000 0.235 68 L C 0.410 177.244 176.870 -0.060 0.000 1.344 68 L CA -0.451 54.345 54.840 -0.075 0.000 1.245 68 L CB -1.738 40.253 42.059 -0.114 0.000 1.556 68 L HN 0.660 nan 8.230 nan 0.000 0.423 69 N N 1.418 120.098 118.700 -0.032 0.000 2.106 69 N HA -0.045 4.554 4.740 -0.235 0.000 0.284 69 N C -0.597 174.915 175.510 0.004 0.000 1.388 69 N CA 0.601 53.643 53.050 -0.012 0.000 0.944 69 N CB 0.017 38.504 38.487 0.001 0.000 1.333 69 N HN 0.714 nan 8.380 nan 0.000 0.489 70 L N 3.340 124.564 121.223 0.002 0.000 2.445 70 L HA 0.290 4.489 4.340 -0.235 0.000 0.252 70 L C -1.611 175.319 176.870 0.100 0.000 1.105 70 L CA -1.833 53.043 54.840 0.059 0.000 0.943 70 L CB 1.864 43.958 42.059 0.058 0.000 1.277 70 L HN 0.243 nan 8.230 nan 0.000 0.465 71 P HA -0.090 nan 4.420 nan 0.000 0.225 71 P C 0.385 177.753 177.300 0.113 0.000 1.148 71 P CA 1.070 64.225 63.100 0.091 0.000 0.779 71 P CB 0.303 32.040 31.700 0.062 0.000 0.780 72 D N -3.312 117.161 120.400 0.122 0.000 2.433 72 D HA 0.016 4.515 4.640 -0.235 0.000 0.211 72 D C 1.443 177.817 176.300 0.123 0.000 1.114 72 D CA -0.203 53.863 54.000 0.109 0.000 0.837 72 D CB -0.489 40.359 40.800 0.080 0.000 0.984 72 D HN 0.121 nan 8.370 nan 0.000 0.505 73 Y N 1.959 122.260 120.300 0.001 0.000 2.069 73 Y HA -0.294 4.060 4.550 -0.327 0.000 0.278 73 Y C 1.935 177.730 175.900 -0.175 0.000 1.175 73 Y CA 1.959 59.991 58.100 -0.114 0.000 1.134 73 Y CB -0.141 38.129 38.460 -0.318 0.000 0.965 73 Y HN 0.115 nan 8.280 nan 0.000 0.498 74 H N -0.445 118.688 119.070 0.106 0.000 2.547 74 H HA 0.078 4.504 4.556 -0.217 0.000 0.266 74 H C 2.101 177.413 175.328 -0.027 0.000 0.988 74 H CA 1.063 57.117 56.048 0.010 0.000 1.147 74 H CB -0.060 29.765 29.762 0.105 0.000 1.365 74 H HN 0.526 nan 8.280 nan 0.000 0.589 75 K N 0.861 121.294 120.400 0.055 0.000 2.361 75 K HA 0.063 4.242 4.320 -0.235 0.000 0.196 75 K C 1.781 178.372 176.600 -0.014 0.000 1.039 75 K CA 0.653 56.958 56.287 0.030 0.000 1.001 75 K CB 0.148 32.672 32.500 0.039 0.000 0.795 75 K HN 0.178 nan 8.250 nan 0.000 0.495 76 I N -0.645 119.881 120.570 -0.072 0.000 3.300 76 I HA 0.283 4.312 4.170 -0.235 0.000 0.279 76 I C -0.282 175.753 176.117 -0.135 0.000 1.172 76 I CA -0.194 61.060 61.300 -0.076 0.000 1.431 76 I CB 0.913 38.895 38.000 -0.030 0.000 1.240 76 I HN 0.077 nan 8.210 nan 0.000 0.453 77 I N 3.136 123.513 120.570 -0.322 0.000 2.287 77 I HA 0.194 4.223 4.170 -0.235 0.000 0.290 77 I C 0.948 176.995 176.117 -0.116 0.000 1.069 77 I CA -0.068 61.051 61.300 -0.301 0.000 1.237 77 I CB 0.554 38.184 38.000 -0.617 0.000 1.418 77 I HN 0.185 nan 8.210 nan 0.000 0.481 78 K N 3.745 124.124 120.400 -0.035 0.000 2.186 78 K HA 0.100 4.279 4.320 -0.235 0.000 0.202 78 K C 0.208 176.834 176.600 0.043 0.000 1.052 78 K CA 0.742 57.042 56.287 0.021 0.000 0.965 78 K CB 0.308 32.816 32.500 0.014 0.000 0.746 78 K HN 0.472 nan 8.250 nan 0.000 0.457 79 N N 1.851 120.568 118.700 0.029 0.000 2.804 79 N HA 0.236 4.835 4.740 -0.235 0.000 0.251 79 N C -2.814 172.715 175.510 0.031 0.000 1.250 79 N CA -1.218 51.852 53.050 0.034 0.000 0.820 79 N CB 1.597 40.100 38.487 0.026 0.000 1.156 79 N HN -0.063 nan 8.380 nan 0.000 0.512 80 P HA 0.146 nan 4.420 nan 0.000 0.267 80 P C -0.195 177.114 177.300 0.015 0.000 1.200 80 P CA -0.089 63.055 63.100 0.073 0.000 0.772 80 P CB 0.620 32.432 31.700 0.185 0.000 0.855 81 M N 2.447 122.035 119.600 -0.020 0.000 2.520 81 M HA 0.431 4.770 4.480 -0.235 0.000 0.280 81 M C -2.115 174.133 176.300 -0.085 0.000 1.232 81 M CA -0.546 54.712 55.300 -0.070 0.000 0.892 81 M CB 2.108 34.643 32.600 -0.108 0.000 1.728 81 M HN 0.483 nan 8.290 nan 0.000 0.475 82 D N 2.745 123.084 120.400 -0.102 0.000 2.615 82 D HA 0.246 4.745 4.640 -0.235 0.000 0.267 82 D C -0.174 176.066 176.300 -0.099 0.000 1.236 82 D CA -0.549 53.413 54.000 -0.064 0.000 0.839 82 D CB 1.263 42.064 40.800 0.001 0.000 1.380 82 D HN 0.805 nan 8.370 nan 0.000 0.433 83 M N 0.591 120.180 119.600 -0.018 0.000 2.349 83 M HA 0.095 4.434 4.480 -0.235 0.000 0.266 83 M C 1.759 178.225 176.300 0.276 0.000 1.076 83 M CA 1.803 57.127 55.300 0.041 0.000 1.126 83 M CB -0.234 32.480 32.600 0.190 0.000 1.392 83 M HN 0.645 nan 8.290 nan 0.000 0.440 84 G N -0.472 108.518 108.800 0.317 0.000 2.421 84 G HA2 -0.198 3.621 3.960 -0.235 0.000 0.216 84 G HA3 -0.198 3.621 3.960 -0.235 0.000 0.216 84 G C 1.322 176.291 174.900 0.115 0.000 1.171 84 G CA 1.476 46.779 45.100 0.338 0.000 0.775 84 G HN 0.431 nan 8.290 nan 0.000 0.543 85 T N 1.331 115.902 114.554 0.028 0.000 2.746 85 T HA -0.052 4.156 4.350 -0.235 0.000 0.267 85 T C 2.396 177.035 174.700 -0.102 0.000 1.039 85 T CA 1.027 63.087 62.100 -0.066 0.000 1.142 85 T CB -0.166 68.643 68.868 -0.098 0.000 0.866 85 T HN 0.245 nan 8.240 nan 0.000 0.444 86 I N 0.887 121.402 120.570 -0.091 0.000 2.163 86 I HA -0.214 3.815 4.170 -0.235 0.000 0.243 86 I C 2.634 178.776 176.117 0.042 0.000 1.085 86 I CA 1.423 62.689 61.300 -0.057 0.000 1.347 86 I CB -0.327 37.498 38.000 -0.292 0.000 1.044 86 I HN 0.193 nan 8.210 nan 0.000 0.408 87 K N 1.069 121.498 120.400 0.047 0.000 2.063 87 K HA -0.261 3.918 4.320 -0.235 0.000 0.208 87 K C 2.491 179.076 176.600 -0.025 0.000 1.048 87 K CA 1.938 58.236 56.287 0.019 0.000 0.928 87 K CB -0.073 32.385 32.500 -0.070 0.000 0.713 87 K HN 0.004 nan 8.250 nan 0.000 0.442 88 K N 0.852 121.223 120.400 -0.048 0.000 2.057 88 K HA -0.099 4.079 4.320 -0.235 0.000 0.207 88 K C 2.103 178.652 176.600 -0.086 0.000 1.049 88 K CA 1.691 57.937 56.287 -0.070 0.000 0.931 88 K CB -0.306 32.147 32.500 -0.078 0.000 0.714 88 K HN 0.405 nan 8.250 nan 0.000 0.440 89 R N -0.146 120.261 120.500 -0.156 0.000 2.081 89 R HA 0.024 4.223 4.340 -0.235 0.000 0.235 89 R C 2.604 178.876 176.300 -0.047 0.000 1.131 89 R CA 1.947 57.880 56.100 -0.279 0.000 0.960 89 R CB -0.545 29.318 30.300 -0.729 0.000 0.856 89 R HN 0.291 nan 8.270 nan 0.000 0.436 90 L N 0.501 121.794 121.223 0.117 0.000 2.017 90 L HA -0.181 4.018 4.340 -0.235 0.000 0.208 90 L C 2.188 179.115 176.870 0.096 0.000 1.073 90 L CA 1.505 56.465 54.840 0.198 0.000 0.745 90 L CB -0.337 41.845 42.059 0.204 0.000 0.894 90 L HN 0.202 nan 8.230 nan 0.000 0.432 91 E N -0.162 120.059 120.200 0.035 0.000 2.153 91 E HA -0.236 3.973 4.350 -0.235 0.000 0.194 91 E C 1.450 178.059 176.600 0.015 0.000 0.988 91 E CA 1.344 57.749 56.400 0.008 0.000 0.811 91 E CB -0.154 29.528 29.700 -0.029 0.000 0.746 91 E HN 0.422 nan 8.360 nan 0.000 0.466 92 N N 0.397 119.106 118.700 0.015 0.000 2.322 92 N HA -0.077 4.522 4.740 -0.235 0.000 0.194 92 N C -0.021 175.522 175.510 0.055 0.000 1.126 92 N CA 0.162 53.226 53.050 0.023 0.000 0.845 92 N CB 0.263 38.753 38.487 0.005 0.000 0.976 92 N HN -0.081 nan 8.380 nan 0.000 0.475 93 N N -0.513 118.232 118.700 0.075 0.000 2.747 93 N HA -0.283 4.316 4.740 -0.235 0.000 0.249 93 N C -0.074 175.504 175.510 0.113 0.000 1.107 93 N CA 0.570 53.678 53.050 0.096 0.000 0.707 93 N CB -1.784 36.743 38.487 0.067 0.000 1.054 93 N HN 0.617 nan 8.380 nan 0.000 0.555 94 Y N -0.148 120.104 120.300 -0.079 0.000 2.263 94 Y HA 0.003 4.416 4.550 -0.230 0.000 0.292 94 Y C 0.337 176.186 175.900 -0.084 0.000 1.130 94 Y CA 1.161 59.165 58.100 -0.160 0.000 1.179 94 Y CB 0.068 38.305 38.460 -0.370 0.000 0.998 94 Y HN 0.161 nan 8.280 nan 0.000 0.532 95 Y N -0.676 119.790 120.300 0.277 0.000 2.319 95 Y HA 0.036 4.442 4.550 -0.240 0.000 0.328 95 Y C 0.626 176.637 175.900 0.184 0.000 1.133 95 Y CA -0.565 57.670 58.100 0.225 0.000 1.265 95 Y CB 0.382 38.993 38.460 0.250 0.000 1.218 95 Y HN 0.309 nan 8.280 nan 0.000 0.508 96 W N 1.345 122.742 121.300 0.162 0.000 2.494 96 W HA 0.154 4.672 4.660 -0.237 0.000 0.286 96 W C 0.170 176.748 176.519 0.098 0.000 1.218 96 W CA 0.912 58.307 57.345 0.084 0.000 1.313 96 W CB 0.508 29.986 29.460 0.031 0.000 1.105 96 W HN 0.384 nan 8.180 nan 0.000 0.561 97 S N -1.798 114.029 115.700 0.211 0.000 2.579 97 S HA 0.530 4.859 4.470 -0.235 0.000 0.272 97 S C 0.511 175.144 174.600 0.055 0.000 1.141 97 S CA -0.229 57.974 58.200 0.004 0.000 0.843 97 S CB 1.114 64.312 63.200 -0.003 0.000 1.122 97 S HN 0.126 nan 8.310 nan 0.000 0.468 98 A N 1.501 124.318 122.820 -0.005 0.000 2.015 98 A HA -0.011 4.168 4.320 -0.235 0.000 0.219 98 A C 2.216 179.799 177.584 -0.002 0.000 1.163 98 A CA 2.108 54.133 52.037 -0.021 0.000 0.646 98 A CB -1.064 17.938 19.000 0.004 0.000 0.806 98 A HN 1.228 nan 8.150 nan 0.000 0.448 99 S N 0.286 116.016 115.700 0.050 0.000 2.400 99 S HA -0.239 4.090 4.470 -0.235 0.000 0.232 99 S C 1.586 176.244 174.600 0.096 0.000 1.025 99 S CA 1.580 59.832 58.200 0.086 0.000 0.993 99 S CB -0.485 62.781 63.200 0.110 0.000 0.808 99 S HN 0.691 nan 8.310 nan 0.000 0.478 100 E N 0.121 120.381 120.200 0.100 0.000 2.106 100 E HA -0.081 4.127 4.350 -0.235 0.000 0.192 100 E C 2.450 179.048 176.600 -0.004 0.000 0.984 100 E CA 1.070 57.562 56.400 0.153 0.000 0.806 100 E CB -0.470 29.442 29.700 0.353 0.000 0.750 100 E HN 0.691 nan 8.360 nan 0.000 0.458 101 C N 0.803 119.848 119.300 -0.425 0.000 2.453 101 C HA -0.093 4.226 4.460 -0.235 0.000 0.277 101 C C 2.610 177.635 174.990 0.058 0.000 1.262 101 C CA 0.669 59.345 59.018 -0.571 0.000 1.718 101 C CB -0.709 26.552 27.740 -0.798 0.000 2.031 101 C HN 0.416 nan 8.230 nan 0.000 0.480 102 M N 0.184 119.889 119.600 0.174 0.000 2.108 102 M HA -0.193 4.146 4.480 -0.235 0.000 0.261 102 M C 2.564 179.053 176.300 0.314 0.000 1.066 102 M CA 2.329 57.865 55.300 0.394 0.000 1.107 102 M CB -0.941 31.845 32.600 0.310 0.000 1.356 102 M HN 0.619 nan 8.290 nan 0.000 0.406 103 Q N 0.550 120.464 119.800 0.191 0.000 2.096 103 Q HA -0.209 3.989 4.340 -0.235 0.000 0.204 103 Q C 1.381 177.443 176.000 0.103 0.000 0.982 103 Q CA 2.176 58.069 55.803 0.150 0.000 0.850 103 Q CB -0.549 28.270 28.738 0.135 0.000 0.901 103 Q HN 0.575 nan 8.270 nan 0.000 0.422 104 D N -0.768 119.682 120.400 0.084 0.000 2.117 104 D HA -0.071 4.428 4.640 -0.235 0.000 0.197 104 D C 1.593 177.794 176.300 -0.164 0.000 0.987 104 D CA 1.275 55.264 54.000 -0.018 0.000 0.829 104 D CB -0.438 40.364 40.800 0.002 0.000 0.961 104 D HN 0.476 nan 8.370 nan 0.000 0.460 105 F N 1.408 121.253 119.950 -0.175 0.000 2.134 105 F HA -0.135 4.251 4.527 -0.236 0.000 0.299 105 F C 2.234 177.749 175.800 -0.475 0.000 1.097 105 F CA 0.886 58.590 58.000 -0.493 0.000 1.264 105 F CB -0.413 38.151 39.000 -0.727 0.000 1.001 105 F HN -0.069 nan 8.300 nan 0.000 0.479 106 N N -0.410 118.290 118.700 0.001 0.000 2.120 106 N HA -0.145 4.454 4.740 -0.235 0.000 0.188 106 N C 1.863 177.399 175.510 0.044 0.000 1.024 106 N CA 1.927 55.034 53.050 0.096 0.000 0.852 106 N CB -1.002 37.580 38.487 0.158 0.000 1.003 106 N HN 0.208 nan 8.380 nan 0.000 0.424 107 T N 1.697 116.245 114.554 -0.010 0.000 2.746 107 T HA -0.116 4.093 4.350 -0.235 0.000 0.267 107 T C 1.920 176.561 174.700 -0.097 0.000 1.039 107 T CA 0.997 63.081 62.100 -0.027 0.000 1.142 107 T CB -0.148 68.707 68.868 -0.021 0.000 0.866 107 T HN 0.254 nan 8.240 nan 0.000 0.444 108 M N 0.033 119.498 119.600 -0.225 0.000 2.065 108 M HA -0.124 4.215 4.480 -0.235 0.000 0.259 108 M C 1.732 177.836 176.300 -0.326 0.000 1.069 108 M CA 1.935 57.041 55.300 -0.323 0.000 1.110 108 M CB -0.263 32.001 32.600 -0.559 0.000 1.328 108 M HN 0.196 nan 8.290 nan 0.000 0.405 109 F N 0.310 120.112 119.950 -0.248 0.000 2.113 109 F HA -0.142 4.244 4.527 -0.236 0.000 0.297 109 F C 2.589 178.117 175.800 -0.454 0.000 1.103 109 F CA 1.828 59.584 58.000 -0.406 0.000 1.248 109 F CB -1.520 37.316 39.000 -0.274 0.000 0.999 109 F HN 0.168 nan 8.300 nan 0.000 0.475 110 T N 0.092 114.676 114.554 0.049 0.000 2.746 110 T HA -0.182 4.027 4.350 -0.235 0.000 0.267 110 T C 1.770 176.491 174.700 0.034 0.000 1.039 110 T CA 1.515 63.686 62.100 0.119 0.000 1.142 110 T CB -0.402 68.550 68.868 0.140 0.000 0.866 110 T HN 0.135 nan 8.240 nan 0.000 0.444 111 N N 0.776 119.463 118.700 -0.023 0.000 2.104 111 N HA -0.102 4.497 4.740 -0.235 0.000 0.190 111 N C 2.131 177.633 175.510 -0.013 0.000 1.024 111 N CA 0.904 53.941 53.050 -0.023 0.000 0.853 111 N CB -1.067 37.390 38.487 -0.049 0.000 1.008 111 N HN 0.419 nan 8.380 nan 0.000 0.424 112 C N 0.512 119.757 119.300 -0.091 0.000 2.413 112 C HA -0.135 4.184 4.460 -0.235 0.000 0.276 112 C C 2.361 177.353 174.990 0.004 0.000 1.248 112 C CA 0.532 59.508 59.018 -0.069 0.000 1.742 112 C CB -1.361 26.301 27.740 -0.130 0.000 2.017 112 C HN 0.400 nan 8.230 nan 0.000 0.481 113 Y N 1.010 121.378 120.300 0.115 0.000 2.242 113 Y HA 0.043 4.471 4.550 -0.204 0.000 0.291 113 Y C 2.311 178.247 175.900 0.061 0.000 1.137 113 Y CA 1.117 59.262 58.100 0.075 0.000 1.181 113 Y CB -0.980 37.514 38.460 0.056 0.000 0.989 113 Y HN 0.288 nan 8.280 nan 0.000 0.527 114 I N -1.426 119.262 120.570 0.195 0.000 2.208 114 I HA -0.367 3.662 4.170 -0.235 0.000 0.245 114 I C 2.127 178.309 176.117 0.109 0.000 1.097 114 I CA 1.815 63.187 61.300 0.121 0.000 1.363 114 I CB -0.379 37.671 38.000 0.082 0.000 1.051 114 I HN 0.160 nan 8.210 nan 0.000 0.413 115 Y N 0.961 121.261 120.300 0.000 0.000 2.475 115 Y HA 0.119 4.593 4.550 -0.126 0.000 0.289 115 Y C 0.935 176.841 175.900 0.011 0.000 1.121 115 Y CA 0.450 58.539 58.100 -0.018 0.000 1.257 115 Y CB 0.259 38.699 38.460 -0.033 0.000 1.026 115 Y HN 0.121 nan 8.280 nan 0.000 0.555 116 N N 0.674 119.436 118.700 0.103 0.000 2.335 116 N HA 0.212 4.811 4.740 -0.235 0.000 0.304 116 N C -1.150 174.385 175.510 0.042 0.000 1.135 116 N CA -0.652 52.434 53.050 0.061 0.000 0.817 116 N CB 1.651 40.215 38.487 0.127 0.000 1.294 116 N HN 0.038 nan 8.380 nan 0.000 0.497 117 K N 1.033 121.438 120.400 0.007 0.000 2.202 117 K HA 0.178 4.357 4.320 -0.235 0.000 0.264 117 K C -1.508 175.103 176.600 0.019 0.000 1.010 117 K CA -1.303 54.984 56.287 -0.000 0.000 0.940 117 K CB 0.602 33.092 32.500 -0.017 0.000 0.983 117 K HN 0.223 nan 8.250 nan 0.000 0.475 118 P HA -0.184 nan 4.420 nan 0.000 0.217 118 P C 0.934 178.232 177.300 -0.002 0.000 1.148 118 P CA 1.378 64.475 63.100 -0.004 0.000 0.828 118 P CB 0.028 31.714 31.700 -0.023 0.000 0.783 119 T N -5.513 109.038 114.554 -0.004 0.000 3.129 119 T HA 0.060 4.269 4.350 -0.235 0.000 0.251 119 T C 0.494 175.190 174.700 -0.006 0.000 1.117 119 T CA -0.184 61.912 62.100 -0.006 0.000 1.034 119 T CB -0.620 68.243 68.868 -0.008 0.000 0.968 119 T HN -0.067 nan 8.240 nan 0.000 0.526 120 D N 2.692 123.093 120.400 0.001 0.000 2.414 120 D HA 0.133 4.632 4.640 -0.235 0.000 0.242 120 D C 0.719 177.005 176.300 -0.022 0.000 1.129 120 D CA -0.367 53.630 54.000 -0.005 0.000 0.885 120 D CB 0.924 41.729 40.800 0.009 0.000 1.198 120 D HN 0.065 nan 8.370 nan 0.000 0.437 121 D N 1.273 121.644 120.400 -0.047 0.000 2.133 121 D HA -0.175 4.324 4.640 -0.235 0.000 0.195 121 D C 1.889 178.107 176.300 -0.136 0.000 0.997 121 D CA 0.639 54.580 54.000 -0.098 0.000 0.840 121 D CB 0.015 40.753 40.800 -0.103 0.000 0.947 121 D HN 0.331 nan 8.370 nan 0.000 0.452 122 I N 0.401 120.906 120.570 -0.108 0.000 2.454 122 I HA -0.198 3.831 4.170 -0.235 0.000 0.254 122 I C 2.052 178.175 176.117 0.010 0.000 1.156 122 I CA 0.803 62.033 61.300 -0.116 0.000 1.433 122 I CB -0.005 37.914 38.000 -0.134 0.000 1.082 122 I HN -0.181 nan 8.210 nan 0.000 0.432 123 V N -0.501 119.448 119.914 0.059 0.000 2.379 123 V HA -0.228 3.751 4.120 -0.235 0.000 0.245 123 V C 2.639 178.818 176.094 0.141 0.000 1.044 123 V CA 1.618 64.032 62.300 0.189 0.000 1.036 123 V CB -0.645 31.287 31.823 0.181 0.000 0.664 123 V HN 0.510 nan 8.190 nan 0.000 0.453 124 L N -0.697 120.538 121.223 0.019 0.000 2.083 124 L HA -0.177 4.022 4.340 -0.235 0.000 0.209 124 L C 2.293 179.135 176.870 -0.047 0.000 1.083 124 L CA 2.240 57.069 54.840 -0.018 0.000 0.752 124 L CB -0.815 41.203 42.059 -0.068 0.000 0.899 124 L HN 0.479 nan 8.230 nan 0.000 0.433 125 M N -0.384 119.117 119.600 -0.165 0.000 2.077 125 M HA -0.091 4.248 4.480 -0.235 0.000 0.261 125 M C 2.585 178.932 176.300 0.077 0.000 1.070 125 M CA 2.113 57.308 55.300 -0.175 0.000 1.125 125 M CB -0.743 31.674 32.600 -0.304 0.000 1.339 125 M HN 0.499 nan 8.290 nan 0.000 0.409 126 A N 0.052 122.957 122.820 0.142 0.000 1.908 126 A HA -0.245 3.934 4.320 -0.235 0.000 0.218 126 A C 2.001 179.593 177.584 0.014 0.000 1.181 126 A CA 1.810 53.891 52.037 0.073 0.000 0.627 126 A CB -0.833 18.214 19.000 0.079 0.000 0.818 126 A HN 0.587 nan 8.150 nan 0.000 0.445 127 Q N -0.823 119.047 119.800 0.117 0.000 2.084 127 Q HA -0.125 4.074 4.340 -0.235 0.000 0.202 127 Q C 2.444 178.417 176.000 -0.045 0.000 0.978 127 Q CA 1.405 57.227 55.803 0.032 0.000 0.844 127 Q CB -0.392 28.363 28.738 0.028 0.000 0.898 127 Q HN 0.711 nan 8.270 nan 0.000 0.426 128 A N 0.809 123.638 122.820 0.015 0.000 1.877 128 A HA -0.160 4.019 4.320 -0.235 0.000 0.216 128 A C 2.059 179.566 177.584 -0.128 0.000 1.186 128 A CA 1.136 53.181 52.037 0.014 0.000 0.620 128 A CB -0.672 18.439 19.000 0.184 0.000 0.822 128 A HN 0.286 nan 8.150 nan 0.000 0.443 129 L N -0.947 120.160 121.223 -0.192 0.000 2.046 129 L HA -0.183 4.016 4.340 -0.235 0.000 0.208 129 L C 2.636 179.376 176.870 -0.217 0.000 1.077 129 L CA 1.812 56.545 54.840 -0.177 0.000 0.747 129 L CB -0.549 41.473 42.059 -0.061 0.000 0.896 129 L HN 0.566 nan 8.230 nan 0.000 0.432 130 E N 0.735 120.582 120.200 -0.588 0.000 2.106 130 E HA -0.269 3.940 4.350 -0.235 0.000 0.192 130 E C 2.233 178.678 176.600 -0.259 0.000 0.984 130 E CA 1.105 56.977 56.400 -0.881 0.000 0.806 130 E CB 0.124 29.176 29.700 -1.079 0.000 0.750 130 E HN 0.294 nan 8.360 nan 0.000 0.458 131 K N 0.432 120.733 120.400 -0.164 0.000 2.057 131 K HA -0.154 4.025 4.320 -0.235 0.000 0.207 131 K C 2.056 178.637 176.600 -0.031 0.000 1.049 131 K CA 1.440 57.685 56.287 -0.069 0.000 0.931 131 K CB -0.095 32.379 32.500 -0.043 0.000 0.714 131 K HN 0.156 nan 8.250 nan 0.000 0.440 132 I N 0.411 120.971 120.570 -0.017 0.000 2.179 132 I HA -0.252 3.777 4.170 -0.235 0.000 0.242 132 I C 2.178 178.304 176.117 0.016 0.000 1.088 132 I CA 1.040 62.349 61.300 0.015 0.000 1.357 132 I CB -0.357 37.671 38.000 0.047 0.000 1.051 132 I HN 0.169 nan 8.210 nan 0.000 0.409 133 F N 1.828 121.707 119.950 -0.119 0.000 2.091 133 F HA -0.277 4.117 4.527 -0.221 0.000 0.299 133 F C 2.197 177.938 175.800 -0.098 0.000 1.103 133 F CA 1.840 59.753 58.000 -0.144 0.000 1.228 133 F CB -0.389 38.542 39.000 -0.115 0.000 0.984 133 F HN -0.108 nan 8.300 nan 0.000 0.477 134 L N -0.150 120.999 121.223 -0.122 0.000 2.046 134 L HA -0.251 3.948 4.340 -0.235 0.000 0.208 134 L C 2.582 179.345 176.870 -0.179 0.000 1.077 134 L CA 1.682 56.406 54.840 -0.195 0.000 0.747 134 L CB -0.957 41.078 42.059 -0.039 0.000 0.896 134 L HN 0.245 nan 8.230 nan 0.000 0.432 135 Q N -0.297 119.441 119.800 -0.104 0.000 2.084 135 Q HA -0.192 4.007 4.340 -0.235 0.000 0.202 135 Q C 2.246 178.206 176.000 -0.068 0.000 0.978 135 Q CA 1.221 56.984 55.803 -0.067 0.000 0.844 135 Q CB 0.038 28.757 28.738 -0.031 0.000 0.898 135 Q HN 0.298 nan 8.270 nan 0.000 0.426 136 K N 0.102 120.446 120.400 -0.093 0.000 2.062 136 K HA -0.074 4.105 4.320 -0.235 0.000 0.205 136 K C 2.211 178.813 176.600 0.003 0.000 1.051 136 K CA 1.308 57.581 56.287 -0.023 0.000 0.941 136 K CB -0.541 31.916 32.500 -0.072 0.000 0.719 136 K HN 0.284 nan 8.250 nan 0.000 0.440 137 V N -1.031 118.743 119.914 -0.233 0.000 2.809 137 V HA 0.026 4.005 4.120 -0.235 0.000 0.256 137 V C 2.211 178.207 176.094 -0.163 0.000 1.080 137 V CA 1.529 63.692 62.300 -0.229 0.000 1.102 137 V CB -1.029 30.487 31.823 -0.512 0.000 0.705 137 V HN 0.100 nan 8.190 nan 0.000 0.475 138 A N 0.043 122.777 122.820 -0.143 0.000 2.070 138 A HA -0.153 4.026 4.320 -0.235 0.000 0.220 138 A C 2.107 179.631 177.584 -0.099 0.000 1.159 138 A CA 1.763 53.738 52.037 -0.104 0.000 0.656 138 A CB -0.483 18.469 19.000 -0.079 0.000 0.800 138 A HN 0.721 nan 8.150 nan 0.000 0.453 139 Q N -1.384 118.363 119.800 -0.089 0.000 2.220 139 Q HA 0.272 4.471 4.340 -0.235 0.000 0.205 139 Q C 0.113 175.911 176.000 -0.337 0.000 0.865 139 Q CA -0.566 55.169 55.803 -0.115 0.000 0.960 139 Q CB 0.078 28.813 28.738 -0.005 0.000 1.097 139 Q HN 0.642 nan 8.270 nan 0.000 0.493 140 M N 3.303 122.650 119.600 -0.421 0.000 2.261 140 M HA 0.034 4.373 4.480 -0.235 0.000 0.350 140 M C -2.151 173.837 176.300 -0.519 0.000 1.343 140 M CA -1.016 53.861 55.300 -0.706 0.000 1.003 140 M CB 0.453 32.854 32.600 -0.331 0.000 1.848 140 M HN -0.099 nan 8.290 nan 0.000 0.456 141 P HA 0.066 nan 4.420 nan 0.000 0.274 141 P C -1.252 175.933 177.300 -0.190 0.000 1.246 141 P CA -0.239 62.685 63.100 -0.293 0.000 0.795 141 P CB 0.467 32.026 31.700 -0.236 0.000 1.006 142 Q N 0.866 120.589 119.800 -0.129 0.000 2.327 142 Q HA 0.133 4.332 4.340 -0.235 0.000 0.254 142 Q C 0.370 176.322 176.000 -0.079 0.000 0.952 142 Q CA -0.103 55.645 55.803 -0.092 0.000 0.884 142 Q CB 0.565 29.261 28.738 -0.071 0.000 1.224 142 Q HN 0.410 nan 8.270 nan 0.000 0.422 143 E N 1.997 122.155 120.200 -0.070 0.000 2.398 143 E HA 0.054 4.263 4.350 -0.235 0.000 0.263 143 E C -0.243 176.328 176.600 -0.049 0.000 1.046 143 E CA 0.324 56.687 56.400 -0.061 0.000 0.908 143 E CB 0.673 30.333 29.700 -0.068 0.000 0.963 143 E HN 0.422 nan 8.360 nan 0.000 0.431 144 E N 0.000 120.175 120.200 -0.042 0.000 2.725 144 E HA 0.000 4.209 4.350 -0.235 0.000 0.291 144 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 144 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440