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 2rii_1_X DATA FIRST_RESID 32 DATA SEQUENCE SIHSGRIAAV HNVPLSVLIR PLPSVLDPAK VQSLVDTIRE DPDSVPPIDV DATA SEQUENCE LWIKGAQGGD YFYSFGGCHR YAAYQQLQRE TIPAKLVQST LSDLRVYLGA DATA SEQUENCE STPDLQ 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.392 174.600 -0.347 0.000 1.055 32 S CA 0.000 57.928 58.200 -0.453 0.000 1.107 32 S CB 0.000 62.847 63.200 -0.588 0.000 0.593 33 I N 3.894 124.312 120.570 -0.254 0.000 2.394 33 I HA -0.070 4.106 4.170 0.011 0.000 0.251 33 I C 1.435 177.506 176.117 -0.077 0.000 1.136 33 I CA 1.304 62.546 61.300 -0.098 0.000 1.425 33 I CB 0.007 38.017 38.000 0.017 0.000 1.079 33 I HN 0.790 nan 8.210 nan 0.000 0.425 34 H N -0.819 118.200 119.070 -0.086 0.000 3.447 34 H HA 0.621 5.184 4.556 0.011 0.000 0.179 34 H C -0.368 174.923 175.328 -0.062 0.000 1.588 34 H CA -0.486 55.528 56.048 -0.057 0.000 1.691 34 H CB 0.945 30.686 29.762 -0.035 0.000 1.109 34 H HN 0.034 nan 8.280 nan 0.000 0.929 35 S N -2.367 113.431 115.700 0.164 0.000 2.715 35 S HA 0.378 4.855 4.470 0.011 0.000 0.290 35 S C -0.583 174.130 174.600 0.189 0.000 1.008 35 S CA -0.169 58.093 58.200 0.103 0.000 0.850 35 S CB 1.250 64.464 63.200 0.023 0.000 1.059 35 S HN 1.078 nan 8.310 nan 0.000 0.455 36 G N 2.017 110.932 108.800 0.192 0.000 4.959 36 G HA2 0.437 4.404 3.960 0.011 0.000 0.297 36 G HA3 0.437 4.404 3.960 0.011 0.000 0.297 36 G C -0.327 174.660 174.900 0.145 0.000 1.351 36 G CA -0.514 44.694 45.100 0.180 0.000 1.016 36 G HN 0.266 nan 8.290 nan 0.000 0.592 37 R N 0.262 120.827 120.500 0.108 0.000 2.543 37 R HA 0.550 4.897 4.340 0.011 0.000 0.268 37 R C 0.829 177.173 176.300 0.075 0.000 1.067 37 R CA -1.407 54.746 56.100 0.089 0.000 1.142 37 R CB 0.700 31.041 30.300 0.068 0.000 1.110 37 R HN 0.284 nan 8.270 nan 0.000 0.549 38 I N -0.760 119.850 120.570 0.066 0.000 3.707 38 I HA 0.430 4.607 4.170 0.011 0.000 0.330 38 I C 0.144 176.302 176.117 0.068 0.000 1.572 38 I CA -0.126 61.212 61.300 0.065 0.000 1.104 38 I CB 0.644 38.674 38.000 0.050 0.000 1.240 38 I HN 0.535 nan 8.210 nan 0.000 0.475 39 A N 1.275 124.142 122.820 0.078 0.000 2.186 39 A HA 0.592 4.918 4.320 0.011 0.000 0.227 39 A C 0.204 177.834 177.584 0.077 0.000 2.718 39 A CA -0.123 51.960 52.037 0.075 0.000 1.903 39 A CB -0.822 18.210 19.000 0.054 0.000 0.415 39 A HN 0.291 nan 8.150 nan 0.000 0.826 40 A N 0.236 123.122 122.820 0.109 0.000 2.440 40 A HA 0.601 4.928 4.320 0.011 0.000 0.251 40 A C 0.170 177.823 177.584 0.115 0.000 1.089 40 A CA 0.123 52.217 52.037 0.094 0.000 0.779 40 A CB 0.302 19.392 19.000 0.150 0.000 1.022 40 A HN 1.100 nan 8.150 nan 0.000 0.492 41 V N 4.730 124.637 119.914 -0.011 0.000 2.427 41 V HA 0.368 4.495 4.120 0.011 0.000 0.286 41 V C 0.035 176.036 176.094 -0.155 0.000 1.034 41 V CA -0.394 61.903 62.300 -0.005 0.000 0.893 41 V CB 0.992 32.805 31.823 -0.017 0.000 0.982 41 V HN 0.946 nan 8.190 nan 0.000 0.452 42 H N 2.969 122.010 119.070 -0.048 0.000 2.679 42 H HA 0.423 4.985 4.556 0.011 0.000 0.367 42 H C -0.774 174.492 175.328 -0.104 0.000 1.162 42 H CA -0.863 55.137 56.048 -0.080 0.000 1.181 42 H CB 2.228 31.922 29.762 -0.114 0.000 1.693 42 H HN 0.525 nan 8.280 nan 0.000 0.538 43 N N 2.083 120.783 118.700 0.001 0.000 2.469 43 N HA 0.103 4.850 4.740 0.011 0.000 0.239 43 N C -0.474 174.983 175.510 -0.088 0.000 1.053 43 N CA -0.084 52.936 53.050 -0.051 0.000 0.937 43 N CB 2.074 40.533 38.487 -0.047 0.000 1.163 43 N HN 0.229 nan 8.380 nan 0.000 0.509 44 V N 3.189 123.021 119.914 -0.137 0.000 2.513 44 V HA 0.576 4.703 4.120 0.011 0.000 0.299 44 V C -2.529 173.449 176.094 -0.194 0.000 1.035 44 V CA -2.281 59.887 62.300 -0.221 0.000 0.889 44 V CB 2.048 33.671 31.823 -0.333 0.000 0.988 44 V HN 0.342 nan 8.190 nan 0.000 0.440 45 P HA 0.290 nan 4.420 nan 0.000 0.276 45 P C 0.988 178.220 177.300 -0.114 0.000 1.230 45 P CA -0.206 62.813 63.100 -0.136 0.000 0.776 45 P CB 0.812 32.432 31.700 -0.134 0.000 0.888 46 L N 1.934 123.120 121.223 -0.063 0.000 2.191 46 L HA -0.163 4.184 4.340 0.011 0.000 0.212 46 L C 2.106 178.979 176.870 0.003 0.000 1.103 46 L CA 2.092 56.934 54.840 0.003 0.000 0.769 46 L CB -1.014 41.037 42.059 -0.013 0.000 0.908 46 L HN 0.461 nan 8.230 nan 0.000 0.438 47 S N -1.134 114.548 115.700 -0.031 0.000 2.537 47 S HA -0.068 4.409 4.470 0.011 0.000 0.240 47 S C 1.488 176.064 174.600 -0.040 0.000 0.981 47 S CA 0.650 58.833 58.200 -0.028 0.000 0.948 47 S CB 0.063 63.242 63.200 -0.034 0.000 0.759 47 S HN 0.230 nan 8.310 nan 0.000 0.531 48 V N 0.353 120.228 119.914 -0.064 0.000 3.612 48 V HA 0.408 4.535 4.120 0.011 0.000 0.268 48 V C 0.416 176.473 176.094 -0.062 0.000 1.365 48 V CA -0.104 62.151 62.300 -0.075 0.000 1.044 48 V CB 0.230 31.959 31.823 -0.156 0.000 0.820 48 V HN 0.454 nan 8.190 nan 0.000 0.444 49 L N 1.499 122.674 121.223 -0.080 0.000 2.313 49 L HA 0.384 4.731 4.340 0.011 0.000 0.282 49 L C -0.480 176.286 176.870 -0.172 0.000 1.092 49 L CA 0.035 54.803 54.840 -0.119 0.000 0.831 49 L CB 1.027 43.018 42.059 -0.113 0.000 1.159 49 L HN 0.159 nan 8.230 nan 0.000 0.442 50 I N 4.785 125.180 120.570 -0.292 0.000 2.352 50 I HA 0.208 4.385 4.170 0.011 0.000 0.290 50 I C 0.625 176.516 176.117 -0.376 0.000 1.036 50 I CA 0.029 61.112 61.300 -0.363 0.000 1.336 50 I CB 0.496 38.083 38.000 -0.689 0.000 1.407 50 I HN 0.463 nan 8.210 nan 0.000 0.497 51 R N 7.742 128.082 120.500 -0.267 0.000 2.664 51 R HA 0.267 4.614 4.340 0.011 0.000 0.281 51 R C -1.682 174.552 176.300 -0.110 0.000 1.383 51 R CA -1.229 54.700 56.100 -0.285 0.000 1.563 51 R CB 0.790 30.874 30.300 -0.360 0.000 1.131 51 R HN 0.477 nan 8.270 nan 0.000 0.599 52 P HA -0.024 nan 4.420 nan 0.000 0.233 52 P C 0.159 177.547 177.300 0.146 0.000 1.167 52 P CA 0.536 63.711 63.100 0.125 0.000 0.770 52 P CB 0.592 32.469 31.700 0.295 0.000 0.837 53 L N 1.526 122.841 121.223 0.154 0.000 2.289 53 L HA 0.368 4.715 4.340 0.011 0.000 0.285 53 L C -2.054 174.860 176.870 0.073 0.000 1.049 53 L CA -2.357 52.569 54.840 0.143 0.000 0.804 53 L CB 0.703 42.883 42.059 0.203 0.000 1.195 53 L HN -0.269 nan 8.230 nan 0.000 0.428 54 P HA -0.005 nan 4.420 nan 0.000 0.256 54 P C -0.497 176.822 177.300 0.030 0.000 1.189 54 P CA 0.293 63.417 63.100 0.041 0.000 0.808 54 P CB 0.262 31.986 31.700 0.040 0.000 0.793 55 S N 1.987 117.697 115.700 0.017 0.000 2.562 55 S HA 0.196 4.672 4.470 0.011 0.000 0.281 55 S C 0.118 174.715 174.600 -0.005 0.000 1.333 55 S CA -0.434 57.763 58.200 -0.005 0.000 1.052 55 S CB 0.627 63.819 63.200 -0.014 0.000 0.884 55 S HN 0.369 nan 8.310 nan 0.000 0.506 56 V N 6.549 126.455 119.914 -0.013 0.000 2.349 56 V HA 0.545 4.671 4.120 0.011 0.000 0.284 56 V C -1.243 174.844 176.094 -0.013 0.000 1.014 56 V CA -0.580 61.721 62.300 0.002 0.000 0.826 56 V CB 0.494 32.333 31.823 0.027 0.000 1.009 56 V HN 0.746 nan 8.190 nan 0.000 0.431 57 L N 5.294 126.508 121.223 -0.014 0.000 2.341 57 L HA 0.578 4.925 4.340 0.011 0.000 0.278 57 L C -0.371 176.583 176.870 0.140 0.000 1.005 57 L CA -0.755 54.073 54.840 -0.021 0.000 0.818 57 L CB 1.842 43.834 42.059 -0.112 0.000 1.259 57 L HN 0.568 nan 8.230 nan 0.000 0.418 58 D N 4.580 125.188 120.400 0.346 0.000 2.342 58 D HA 0.125 4.772 4.640 0.011 0.000 0.260 58 D C -1.738 174.667 176.300 0.175 0.000 1.278 58 D CA -1.758 52.367 54.000 0.209 0.000 0.910 58 D CB 1.378 42.263 40.800 0.142 0.000 1.079 58 D HN 0.185 nan 8.370 nan 0.000 0.496 59 P HA -0.070 nan 4.420 nan 0.000 0.217 59 P C 1.055 178.395 177.300 0.065 0.000 1.150 59 P CA 1.135 64.282 63.100 0.078 0.000 0.832 59 P CB 0.103 31.832 31.700 0.048 0.000 0.787 60 A N -0.025 122.824 122.820 0.047 0.000 1.972 60 A HA -0.216 4.111 4.320 0.011 0.000 0.219 60 A C 2.293 179.890 177.584 0.021 0.000 1.169 60 A CA 1.959 54.012 52.037 0.026 0.000 0.635 60 A CB -1.098 17.911 19.000 0.015 0.000 0.810 60 A HN 0.172 nan 8.150 nan 0.000 0.446 61 K N -0.436 119.979 120.400 0.025 0.000 2.076 61 K HA -0.006 4.321 4.320 0.011 0.000 0.204 61 K C 1.728 178.361 176.600 0.056 0.000 1.051 61 K CA 1.225 57.502 56.287 -0.016 0.000 0.949 61 K CB -0.231 32.162 32.500 -0.177 0.000 0.726 61 K HN 0.169 nan 8.250 nan 0.000 0.443 62 V N 1.672 121.682 119.914 0.160 0.000 2.220 62 V HA -0.306 3.821 4.120 0.011 0.000 0.246 62 V C 2.390 178.519 176.094 0.058 0.000 1.049 62 V CA 1.860 64.246 62.300 0.142 0.000 1.003 62 V CB -0.690 31.210 31.823 0.129 0.000 0.634 62 V HN 0.440 nan 8.190 nan 0.000 0.444 63 Q N -0.340 119.483 119.800 0.039 0.000 2.242 63 Q HA -0.240 4.106 4.340 0.011 0.000 0.211 63 Q C 2.494 178.495 176.000 0.001 0.000 0.992 63 Q CA 2.236 58.047 55.803 0.012 0.000 0.889 63 Q CB -0.800 27.944 28.738 0.010 0.000 0.913 63 Q HN 0.647 nan 8.270 nan 0.000 0.422 64 S N -0.346 115.357 115.700 0.005 0.000 2.348 64 S HA 0.045 4.521 4.470 0.011 0.000 0.219 64 S C 1.944 176.539 174.600 -0.008 0.000 1.033 64 S CA 0.199 58.396 58.200 -0.005 0.000 0.974 64 S CB -0.088 63.107 63.200 -0.009 0.000 0.868 64 S HN 0.318 nan 8.310 nan 0.000 0.459 65 L N 1.455 122.679 121.223 0.003 0.000 2.129 65 L HA -0.128 4.218 4.340 0.011 0.000 0.212 65 L C 2.276 179.128 176.870 -0.031 0.000 1.087 65 L CA 0.906 55.749 54.840 0.004 0.000 0.757 65 L CB -0.517 41.569 42.059 0.044 0.000 0.896 65 L HN 0.247 nan 8.230 nan 0.000 0.434 66 V N -0.502 119.388 119.914 -0.039 0.000 2.295 66 V HA -0.318 3.808 4.120 0.011 0.000 0.246 66 V C 2.130 178.178 176.094 -0.077 0.000 1.049 66 V CA 1.998 64.251 62.300 -0.078 0.000 1.024 66 V CB -0.522 31.264 31.823 -0.062 0.000 0.648 66 V HN 0.437 nan 8.190 nan 0.000 0.447 67 D N 0.148 120.519 120.400 -0.049 0.000 2.133 67 D HA -0.156 4.491 4.640 0.011 0.000 0.195 67 D C 2.291 178.564 176.300 -0.044 0.000 0.997 67 D CA 2.069 56.044 54.000 -0.042 0.000 0.840 67 D CB -0.380 40.403 40.800 -0.028 0.000 0.947 67 D HN 0.461 nan 8.370 nan 0.000 0.452 68 T N 0.564 115.094 114.554 -0.039 0.000 2.821 68 T HA -0.019 4.338 4.350 0.011 0.000 0.267 68 T C 2.253 176.926 174.700 -0.046 0.000 1.046 68 T CA 0.470 62.552 62.100 -0.031 0.000 1.139 68 T CB -0.051 68.809 68.868 -0.014 0.000 0.871 68 T HN 0.170 nan 8.240 nan 0.000 0.454 69 I N 0.848 121.368 120.570 -0.084 0.000 2.353 69 I HA -0.087 4.089 4.170 0.011 0.000 0.248 69 I C 2.794 178.837 176.117 -0.123 0.000 1.119 69 I CA 0.958 62.179 61.300 -0.132 0.000 1.417 69 I CB -0.344 37.474 38.000 -0.304 0.000 1.078 69 I HN 0.115 nan 8.210 nan 0.000 0.421 70 R N 1.038 121.470 120.500 -0.114 0.000 2.091 70 R HA -0.177 4.169 4.340 0.011 0.000 0.238 70 R C 1.750 178.016 176.300 -0.057 0.000 1.136 70 R CA 1.653 57.700 56.100 -0.089 0.000 0.959 70 R CB 0.077 30.332 30.300 -0.075 0.000 0.856 70 R HN 0.301 nan 8.270 nan 0.000 0.437 71 E N -1.009 119.164 120.200 -0.046 0.000 2.434 71 E HA 0.027 4.384 4.350 0.011 0.000 0.207 71 E C -0.430 176.157 176.600 -0.022 0.000 0.929 71 E CA 0.219 56.601 56.400 -0.030 0.000 1.001 71 E CB 0.836 30.520 29.700 -0.027 0.000 1.016 71 E HN 0.189 nan 8.360 nan 0.000 0.502 72 D N 0.318 120.705 120.400 -0.021 0.000 2.714 72 D HA 0.115 4.761 4.640 0.011 0.000 0.264 72 D C -2.043 174.256 176.300 -0.002 0.000 1.231 72 D CA -1.574 52.420 54.000 -0.009 0.000 0.802 72 D CB 1.077 41.873 40.800 -0.006 0.000 1.319 72 D HN -0.173 nan 8.370 nan 0.000 0.528 73 P HA -0.017 nan 4.420 nan 0.000 0.220 73 P C 0.567 177.891 177.300 0.041 0.000 1.152 73 P CA 0.739 63.852 63.100 0.021 0.000 0.812 73 P CB 0.572 32.285 31.700 0.022 0.000 0.792 74 D N 0.348 120.764 120.400 0.027 0.000 2.263 74 D HA -0.117 4.530 4.640 0.011 0.000 0.208 74 D C 1.830 178.146 176.300 0.028 0.000 0.971 74 D CA 1.423 55.439 54.000 0.027 0.000 0.867 74 D CB -0.848 39.962 40.800 0.016 0.000 0.929 74 D HN 0.279 nan 8.370 nan 0.000 0.492 75 S N -0.458 115.257 115.700 0.025 0.000 2.603 75 S HA 0.082 4.559 4.470 0.011 0.000 0.220 75 S C 0.647 175.268 174.600 0.034 0.000 0.967 75 S CA -0.400 57.815 58.200 0.024 0.000 0.920 75 S CB 0.010 63.219 63.200 0.016 0.000 0.773 75 S HN -0.020 nan 8.310 nan 0.000 0.529 76 V N 4.941 124.884 119.914 0.049 0.000 2.328 76 V HA 0.399 4.525 4.120 0.011 0.000 0.278 76 V C -2.156 173.981 176.094 0.072 0.000 1.021 76 V CA -2.069 60.273 62.300 0.070 0.000 0.838 76 V CB 1.284 33.170 31.823 0.104 0.000 0.999 76 V HN 0.334 nan 8.190 nan 0.000 0.447 77 P HA 0.263 nan 4.420 nan 0.000 0.271 77 P C -2.571 174.760 177.300 0.052 0.000 1.216 77 P CA -1.310 61.820 63.100 0.050 0.000 0.771 77 P CB 0.254 31.981 31.700 0.045 0.000 0.864 78 P HA 0.035 nan 4.420 nan 0.000 0.267 78 P C 0.395 177.708 177.300 0.023 0.000 1.201 78 P CA 0.165 63.275 63.100 0.017 0.000 0.775 78 P CB 0.439 32.148 31.700 0.015 0.000 0.854 79 I N -1.344 119.228 120.570 0.004 0.000 2.970 79 I HA 0.416 4.593 4.170 0.011 0.000 0.310 79 I C -0.101 176.030 176.117 0.023 0.000 1.010 79 I CA -0.580 60.731 61.300 0.018 0.000 1.228 79 I CB 0.453 38.458 38.000 0.009 0.000 1.433 79 I HN 0.021 nan 8.210 nan 0.000 0.573 80 D N 2.892 123.312 120.400 0.034 0.000 2.280 80 D HA 0.464 5.111 4.640 0.011 0.000 0.236 80 D C -0.804 175.527 176.300 0.052 0.000 1.082 80 D CA -0.075 53.958 54.000 0.055 0.000 0.834 80 D CB 2.184 43.024 40.800 0.068 0.000 1.100 80 D HN 0.296 nan 8.370 nan 0.000 0.486 81 V N 3.504 123.464 119.914 0.076 0.000 2.409 81 V HA 0.231 4.358 4.120 0.011 0.000 0.291 81 V C -0.164 176.056 176.094 0.210 0.000 1.020 81 V CA -0.863 61.496 62.300 0.098 0.000 0.848 81 V CB 1.688 33.540 31.823 0.049 0.000 0.990 81 V HN 0.323 nan 8.190 nan 0.000 0.430 82 L N 5.058 126.428 121.223 0.244 0.000 2.319 82 L HA 0.350 4.697 4.340 0.011 0.000 0.280 82 L C -0.518 176.607 176.870 0.425 0.000 1.099 82 L CA 0.267 55.296 54.840 0.315 0.000 0.828 82 L CB 0.503 42.753 42.059 0.317 0.000 1.150 82 L HN 0.756 nan 8.230 nan 0.000 0.442 83 W N 7.104 128.501 121.300 0.162 0.000 2.417 83 W HA 0.662 5.329 4.660 0.010 0.000 0.315 83 W C -1.166 175.334 176.519 -0.032 0.000 1.045 83 W CA -1.466 55.893 57.345 0.023 0.000 1.221 83 W CB 0.769 30.305 29.460 0.127 0.000 1.309 83 W HN 0.304 nan 8.180 nan 0.000 0.453 84 I N 6.706 127.411 120.570 0.225 0.000 2.582 84 I HA 0.251 4.428 4.170 0.011 0.000 0.292 84 I C -0.011 176.151 176.117 0.074 0.000 1.066 84 I CA -1.223 60.121 61.300 0.073 0.000 1.053 84 I CB 1.930 40.017 38.000 0.145 0.000 1.241 84 I HN 0.009 nan 8.210 nan 0.000 0.421 85 K N 3.664 124.041 120.400 -0.038 0.000 2.227 85 K HA 0.461 4.788 4.320 0.011 0.000 0.280 85 K C 0.110 176.758 176.600 0.081 0.000 1.041 85 K CA -0.322 55.972 56.287 0.013 0.000 0.905 85 K CB 1.637 34.079 32.500 -0.096 0.000 1.068 85 K HN 0.830 nan 8.250 nan 0.000 0.470 86 G N 0.837 109.758 108.800 0.202 0.000 2.539 86 G HA2 0.311 4.278 3.960 0.011 0.000 0.258 86 G HA3 0.311 4.278 3.960 0.011 0.000 0.258 86 G C 1.073 176.019 174.900 0.077 0.000 1.202 86 G CA 0.010 45.205 45.100 0.158 0.000 0.851 86 G HN 0.559 nan 8.290 nan 0.000 0.556 87 A N 0.440 123.281 122.820 0.035 0.000 1.927 87 A HA -0.125 4.202 4.320 0.011 0.000 0.220 87 A C 1.993 179.599 177.584 0.036 0.000 1.185 87 A CA 1.587 53.636 52.037 0.020 0.000 0.639 87 A CB -0.202 18.802 19.000 0.007 0.000 0.820 87 A HN 0.477 nan 8.150 nan 0.000 0.451 88 Q N -1.368 118.469 119.800 0.061 0.000 2.212 88 Q HA 0.301 4.647 4.340 0.011 0.000 0.213 88 Q C 0.990 177.030 176.000 0.067 0.000 0.874 88 Q CA 0.586 56.424 55.803 0.057 0.000 0.965 88 Q CB -0.215 28.558 28.738 0.059 0.000 1.074 88 Q HN 1.030 nan 8.270 nan 0.000 0.473 89 G N -0.028 108.816 108.800 0.074 0.000 2.143 89 G HA2 -0.244 3.723 3.960 0.011 0.000 0.249 89 G HA3 -0.244 3.723 3.960 0.011 0.000 0.249 89 G C 0.515 175.472 174.900 0.094 0.000 0.981 89 G CA -0.087 45.057 45.100 0.073 0.000 0.665 89 G HN 0.581 nan 8.290 nan 0.000 0.528 90 G N -0.204 108.677 108.800 0.135 0.000 2.441 90 G HA2 0.441 4.407 3.960 0.011 0.000 0.243 90 G HA3 0.441 4.407 3.960 0.011 0.000 0.243 90 G C -0.240 174.679 174.900 0.031 0.000 1.281 90 G CA -0.024 45.111 45.100 0.059 0.000 0.854 90 G HN 0.278 nan 8.290 nan 0.000 0.560 91 D N 0.519 120.833 120.400 -0.144 0.000 2.264 91 D HA 0.312 4.959 4.640 0.011 0.000 0.250 91 D C -0.813 175.155 176.300 -0.554 0.000 1.113 91 D CA 0.769 54.675 54.000 -0.157 0.000 0.871 91 D CB 1.296 42.065 40.800 -0.052 0.000 1.167 91 D HN 0.287 nan 8.370 nan 0.000 0.447 92 Y N 1.027 121.139 120.300 -0.312 0.000 2.442 92 Y HA 0.382 4.939 4.550 0.011 0.000 0.344 92 Y C -0.586 175.065 175.900 -0.415 0.000 0.976 92 Y CA -0.992 56.961 58.100 -0.246 0.000 1.040 92 Y CB 1.577 40.045 38.460 0.014 0.000 1.228 92 Y HN 0.181 nan 8.280 nan 0.000 0.451 93 F N 2.813 122.802 119.950 0.065 0.000 2.499 93 F HA 0.461 4.995 4.527 0.010 0.000 0.333 93 F C -1.050 174.625 175.800 -0.208 0.000 1.138 93 F CA -1.242 56.754 58.000 -0.006 0.000 0.945 93 F CB 0.946 39.867 39.000 -0.132 0.000 1.181 93 F HN 0.348 nan 8.300 nan 0.000 0.435 94 Y N 1.070 121.417 120.300 0.079 0.000 2.387 94 Y HA 0.510 5.066 4.550 0.010 0.000 0.336 94 Y C 0.277 175.973 175.900 -0.341 0.000 1.067 94 Y CA -0.589 57.380 58.100 -0.217 0.000 1.114 94 Y CB 2.196 40.491 38.460 -0.275 0.000 1.208 94 Y HN 0.465 nan 8.280 nan 0.000 0.458 95 S N 3.152 118.585 115.700 -0.445 0.000 2.596 95 S HA 0.457 4.933 4.470 0.011 0.000 0.318 95 S C -0.584 173.672 174.600 -0.573 0.000 1.097 95 S CA -0.474 57.479 58.200 -0.411 0.000 1.080 95 S CB 0.135 63.107 63.200 -0.380 0.000 0.991 95 S HN 0.575 nan 8.310 nan 0.000 0.471 96 F N 3.007 122.885 119.950 -0.119 0.000 2.727 96 F HA 0.443 4.976 4.527 0.011 0.000 0.302 96 F C 1.450 177.166 175.800 -0.139 0.000 1.107 96 F CA 0.101 57.996 58.000 -0.175 0.000 1.277 96 F CB 0.488 39.269 39.000 -0.365 0.000 1.079 96 F HN 0.676 nan 8.300 nan 0.000 0.594 97 G N -1.856 106.964 108.800 0.035 0.000 3.042 97 G HA2 0.452 4.419 3.960 0.011 0.000 0.278 97 G HA3 0.452 4.419 3.960 0.011 0.000 0.278 97 G C 0.596 175.522 174.900 0.043 0.000 1.371 97 G CA -0.373 44.753 45.100 0.043 0.000 1.009 97 G HN 0.332 nan 8.290 nan 0.000 0.523 98 G N -1.784 107.063 108.800 0.079 0.000 2.225 98 G HA2 -0.302 3.664 3.960 0.011 0.000 0.267 98 G HA3 -0.302 3.664 3.960 0.011 0.000 0.267 98 G C 1.408 176.395 174.900 0.145 0.000 1.024 98 G CA 0.808 45.977 45.100 0.115 0.000 0.784 98 G HN 1.036 nan 8.290 nan 0.000 0.507 99 C N -1.469 117.897 119.300 0.110 0.000 2.382 99 C HA -0.216 4.250 4.460 0.011 0.000 0.274 99 C C 2.382 177.385 174.990 0.022 0.000 1.180 99 C CA 1.989 61.031 59.018 0.040 0.000 1.799 99 C CB -1.179 26.535 27.740 -0.042 0.000 2.094 99 C HN 0.775 nan 8.230 nan 0.000 0.468 100 H N -0.778 118.358 119.070 0.111 0.000 2.384 100 H HA 0.031 4.591 4.556 0.008 0.000 0.300 100 H C 2.448 177.847 175.328 0.118 0.000 1.057 100 H CA 1.007 57.114 56.048 0.098 0.000 1.370 100 H CB -0.175 29.628 29.762 0.068 0.000 1.417 100 H HN 0.370 nan 8.280 nan 0.000 0.527 101 R N -0.179 120.475 120.500 0.256 0.000 2.097 101 R HA -0.245 4.102 4.340 0.011 0.000 0.236 101 R C 1.964 178.439 176.300 0.292 0.000 1.135 101 R CA 2.003 58.256 56.100 0.255 0.000 0.934 101 R CB -0.626 29.808 30.300 0.224 0.000 0.846 101 R HN 0.337 nan 8.270 nan 0.000 0.431 102 Y N 0.823 121.194 120.300 0.119 0.000 2.151 102 Y HA -0.319 4.237 4.550 0.010 0.000 0.284 102 Y C 2.206 178.168 175.900 0.103 0.000 1.166 102 Y CA 1.694 59.841 58.100 0.078 0.000 1.163 102 Y CB -0.402 38.060 38.460 0.003 0.000 0.974 102 Y HN 0.143 nan 8.280 nan 0.000 0.511 103 A N -0.037 122.850 122.820 0.111 0.000 1.929 103 A HA -0.022 4.305 4.320 0.011 0.000 0.216 103 A C 2.432 180.005 177.584 -0.018 0.000 1.176 103 A CA 1.559 53.607 52.037 0.018 0.000 0.628 103 A CB -1.447 17.576 19.000 0.038 0.000 0.816 103 A HN 0.579 nan 8.150 nan 0.000 0.444 104 A N -1.086 121.754 122.820 0.033 0.000 1.873 104 A HA -0.181 4.146 4.320 0.011 0.000 0.218 104 A C 2.080 179.602 177.584 -0.102 0.000 1.193 104 A CA 1.740 53.763 52.037 -0.023 0.000 0.629 104 A CB -0.999 17.997 19.000 -0.007 0.000 0.826 104 A HN 0.581 nan 8.150 nan 0.000 0.447 105 Y N 0.051 120.273 120.300 -0.129 0.000 2.256 105 Y HA -0.227 4.329 4.550 0.010 0.000 0.288 105 Y C 2.785 178.549 175.900 -0.227 0.000 1.155 105 Y CA 1.973 59.969 58.100 -0.173 0.000 1.203 105 Y CB -0.120 38.217 38.460 -0.205 0.000 0.980 105 Y HN 0.431 nan 8.280 nan 0.000 0.530 106 Q N -0.648 119.055 119.800 -0.161 0.000 2.187 106 Q HA -0.170 4.176 4.340 0.011 0.000 0.199 106 Q C 2.095 178.035 176.000 -0.100 0.000 0.957 106 Q CA 0.842 56.537 55.803 -0.180 0.000 0.857 106 Q CB 0.006 28.611 28.738 -0.222 0.000 0.929 106 Q HN 0.558 nan 8.270 nan 0.000 0.453 107 Q N 0.351 120.099 119.800 -0.086 0.000 2.079 107 Q HA -0.090 4.257 4.340 0.011 0.000 0.200 107 Q C 2.025 177.978 176.000 -0.077 0.000 0.974 107 Q CA 0.938 56.701 55.803 -0.067 0.000 0.840 107 Q CB -0.033 28.671 28.738 -0.057 0.000 0.898 107 Q HN 0.383 nan 8.270 nan 0.000 0.430 108 L N 0.620 121.777 121.223 -0.110 0.000 2.552 108 L HA -0.083 4.264 4.340 0.011 0.000 0.227 108 L C 0.550 177.369 176.870 -0.084 0.000 1.146 108 L CA 0.378 55.146 54.840 -0.119 0.000 0.858 108 L CB -0.174 41.761 42.059 -0.206 0.000 0.969 108 L HN 0.271 nan 8.230 nan 0.000 0.451 109 Q N -0.293 119.466 119.800 -0.069 0.000 2.480 109 Q HA -0.202 4.145 4.340 0.011 0.000 0.265 109 Q C -0.186 175.796 176.000 -0.030 0.000 1.072 109 Q CA 0.319 56.093 55.803 -0.048 0.000 1.018 109 Q CB -1.003 27.710 28.738 -0.041 0.000 1.433 109 Q HN 0.383 nan 8.270 nan 0.000 0.513 110 R N 0.600 121.095 120.500 -0.008 0.000 2.784 110 R HA 0.013 4.359 4.340 0.011 0.000 0.266 110 R C 1.003 177.316 176.300 0.022 0.000 1.044 110 R CA 0.543 56.667 56.100 0.040 0.000 1.151 110 R CB 0.226 30.633 30.300 0.177 0.000 1.037 110 R HN 0.363 nan 8.270 nan 0.000 0.478 111 E N -0.487 119.719 120.200 0.011 0.000 2.498 111 E HA 0.041 4.398 4.350 0.011 0.000 0.203 111 E C -0.149 176.431 176.600 -0.033 0.000 1.013 111 E CA 0.120 56.510 56.400 -0.017 0.000 0.927 111 E CB 0.859 30.545 29.700 -0.023 0.000 1.012 111 E HN 0.714 nan 8.360 nan 0.000 0.482 112 T N -1.659 112.884 114.554 -0.018 0.000 2.909 112 T HA 0.635 4.992 4.350 0.011 0.000 0.299 112 T C -0.850 173.786 174.700 -0.107 0.000 1.073 112 T CA -0.799 61.264 62.100 -0.062 0.000 0.999 112 T CB 1.791 70.628 68.868 -0.053 0.000 1.098 112 T HN 0.037 nan 8.240 nan 0.000 0.477 113 I N 2.326 122.751 120.570 -0.242 0.000 2.582 113 I HA 0.512 4.689 4.170 0.011 0.000 0.292 113 I C -2.759 173.180 176.117 -0.296 0.000 1.066 113 I CA -3.117 57.869 61.300 -0.524 0.000 1.053 113 I CB 2.787 40.405 38.000 -0.638 0.000 1.241 113 I HN 0.461 nan 8.210 nan 0.000 0.421 114 P HA 0.183 nan 4.420 nan 0.000 0.266 114 P C -1.299 175.940 177.300 -0.101 0.000 1.215 114 P CA 0.091 63.122 63.100 -0.115 0.000 0.763 114 P CB 0.620 32.287 31.700 -0.055 0.000 0.806 115 A N 3.591 126.379 122.820 -0.053 0.000 2.498 115 A HA 0.582 4.909 4.320 0.011 0.000 0.298 115 A C -0.810 176.796 177.584 0.036 0.000 1.075 115 A CA -0.793 51.229 52.037 -0.026 0.000 0.714 115 A CB 1.485 20.447 19.000 -0.063 0.000 1.299 115 A HN 0.341 nan 8.150 nan 0.000 0.407 116 K N 1.049 121.480 120.400 0.052 0.000 2.183 116 K HA 0.530 4.857 4.320 0.011 0.000 0.274 116 K C -1.289 175.372 176.600 0.103 0.000 1.009 116 K CA -0.242 56.103 56.287 0.096 0.000 0.888 116 K CB 1.412 33.966 32.500 0.090 0.000 1.078 116 K HN 0.532 nan 8.250 nan 0.000 0.459 117 L N 3.123 124.425 121.223 0.132 0.000 2.264 117 L HA 0.265 4.612 4.340 0.011 0.000 0.289 117 L C -0.552 176.466 176.870 0.247 0.000 1.044 117 L CA -0.814 54.135 54.840 0.181 0.000 0.807 117 L CB 1.415 43.555 42.059 0.136 0.000 1.192 117 L HN 0.269 nan 8.230 nan 0.000 0.425 118 V N 3.948 124.015 119.914 0.254 0.000 2.293 118 V HA 0.232 4.359 4.120 0.011 0.000 0.275 118 V C 0.067 176.293 176.094 0.221 0.000 1.021 118 V CA -0.826 61.599 62.300 0.209 0.000 0.815 118 V CB 1.043 32.962 31.823 0.160 0.000 1.025 118 V HN 0.732 nan 8.190 nan 0.000 0.448 119 Q N 2.510 122.408 119.800 0.164 0.000 2.395 119 Q HA 0.511 4.858 4.340 0.011 0.000 0.271 119 Q C 0.114 176.116 176.000 0.004 0.000 1.026 119 Q CA 0.158 55.977 55.803 0.026 0.000 0.900 119 Q CB 1.065 29.702 28.738 -0.169 0.000 1.266 119 Q HN 0.660 nan 8.270 nan 0.000 0.430 120 S N -0.159 115.521 115.700 -0.033 0.000 2.643 120 S HA 0.526 5.003 4.470 0.011 0.000 0.270 120 S C -0.943 173.632 174.600 -0.042 0.000 1.166 120 S CA -0.300 57.900 58.200 -0.000 0.000 0.815 120 S CB 1.780 65.031 63.200 0.085 0.000 1.139 120 S HN 0.744 nan 8.310 nan 0.000 0.472 121 T N 0.125 114.660 114.554 -0.031 0.000 2.922 121 T HA 0.576 4.933 4.350 0.011 0.000 0.281 121 T C 1.148 175.819 174.700 -0.048 0.000 1.005 121 T CA -0.536 61.532 62.100 -0.053 0.000 0.982 121 T CB 0.687 69.520 68.868 -0.057 0.000 1.158 121 T HN 0.363 nan 8.240 nan 0.000 0.566 122 L N 1.289 122.475 121.223 -0.062 0.000 2.005 122 L HA 0.027 4.374 4.340 0.011 0.000 0.207 122 L C 2.932 179.752 176.870 -0.083 0.000 1.072 122 L CA 2.245 57.039 54.840 -0.075 0.000 0.744 122 L CB -1.115 40.899 42.059 -0.075 0.000 0.895 122 L HN 0.896 nan 8.230 nan 0.000 0.433 123 S N -0.733 114.920 115.700 -0.079 0.000 2.420 123 S HA -0.210 4.266 4.470 0.011 0.000 0.237 123 S C 1.609 176.139 174.600 -0.117 0.000 1.023 123 S CA 1.269 59.414 58.200 -0.092 0.000 0.991 123 S CB -0.617 62.535 63.200 -0.080 0.000 0.792 123 S HN 0.509 nan 8.310 nan 0.000 0.488 124 D N 1.382 121.726 120.400 -0.094 0.000 2.178 124 D HA 0.001 4.647 4.640 0.011 0.000 0.202 124 D C 1.822 178.044 176.300 -0.130 0.000 0.974 124 D CA 0.663 54.604 54.000 -0.100 0.000 0.841 124 D CB -0.115 40.684 40.800 -0.002 0.000 0.953 124 D HN 0.355 nan 8.370 nan 0.000 0.478 125 L N 0.340 121.509 121.223 -0.091 0.000 2.027 125 L HA -0.121 4.226 4.340 0.011 0.000 0.206 125 L C 2.633 179.402 176.870 -0.168 0.000 1.074 125 L CA 0.808 55.593 54.840 -0.091 0.000 0.745 125 L CB -0.216 41.743 42.059 -0.168 0.000 0.898 125 L HN -0.093 nan 8.230 nan 0.000 0.433 126 R N -0.411 119.988 120.500 -0.169 0.000 2.200 126 R HA -0.140 4.206 4.340 0.011 0.000 0.234 126 R C 2.026 178.187 176.300 -0.232 0.000 1.127 126 R CA 0.876 56.881 56.100 -0.159 0.000 0.989 126 R CB -0.081 30.144 30.300 -0.124 0.000 0.869 126 R HN 0.182 nan 8.270 nan 0.000 0.459 127 V N -0.394 119.295 119.914 -0.376 0.000 2.427 127 V HA -0.236 3.890 4.120 0.011 0.000 0.248 127 V C 1.387 177.098 176.094 -0.639 0.000 1.051 127 V CA 1.663 63.639 62.300 -0.541 0.000 1.048 127 V CB -0.504 30.889 31.823 -0.716 0.000 0.666 127 V HN 0.377 nan 8.190 nan 0.000 0.456 128 Y N -1.136 118.981 120.300 -0.305 0.000 2.503 128 Y HA 0.241 4.796 4.550 0.009 0.000 0.278 128 Y C 1.986 177.734 175.900 -0.252 0.000 1.111 128 Y CA 0.412 58.266 58.100 -0.411 0.000 1.270 128 Y CB 0.080 37.960 38.460 -0.967 0.000 1.063 128 Y HN 0.115 nan 8.280 nan 0.000 0.548 129 L N -1.480 119.696 121.223 -0.078 0.000 2.609 129 L HA 0.352 4.699 4.340 0.011 0.000 0.230 129 L C 1.660 178.514 176.870 -0.028 0.000 1.087 129 L CA 0.328 55.162 54.840 -0.011 0.000 0.874 129 L CB -0.346 41.723 42.059 0.017 0.000 1.114 129 L HN 0.344 nan 8.230 nan 0.000 0.488 130 G N 1.370 110.130 108.800 -0.067 0.000 2.614 130 G HA2 -0.452 3.514 3.960 0.011 0.000 0.303 130 G HA3 -0.452 3.514 3.960 0.011 0.000 0.303 130 G C 0.929 175.806 174.900 -0.039 0.000 1.270 130 G CA 0.505 45.571 45.100 -0.057 0.000 0.988 130 G HN 0.375 nan 8.290 nan 0.000 0.551 131 A N -0.848 121.956 122.820 -0.027 0.000 2.248 131 A HA 0.364 4.691 4.320 0.011 0.000 0.210 131 A C 2.392 179.972 177.584 -0.007 0.000 1.174 131 A CA 2.307 54.333 52.037 -0.019 0.000 0.750 131 A CB -0.334 18.658 19.000 -0.014 0.000 0.780 131 A HN 1.156 nan 8.150 nan 0.000 0.478 132 S N -0.261 115.439 115.700 0.001 0.000 2.575 132 S HA 0.038 4.514 4.470 0.011 0.000 0.215 132 S C 0.598 175.211 174.600 0.021 0.000 0.966 132 S CA 0.027 58.239 58.200 0.019 0.000 0.911 132 S CB -0.081 63.142 63.200 0.039 0.000 0.780 132 S HN 0.578 nan 8.310 nan 0.000 0.514 133 T N 5.449 120.001 114.554 -0.003 0.000 2.758 133 T HA 0.138 4.494 4.350 0.011 0.000 0.281 133 T C -1.906 172.782 174.700 -0.019 0.000 0.963 133 T CA -0.633 61.455 62.100 -0.020 0.000 1.201 133 T CB 0.272 69.109 68.868 -0.052 0.000 0.906 133 T HN 0.271 nan 8.240 nan 0.000 0.528 134 P HA 0.312 nan 4.420 nan 0.000 0.278 134 P C -0.723 176.546 177.300 -0.052 0.000 1.266 134 P CA -0.599 62.491 63.100 -0.017 0.000 0.807 134 P CB 0.771 32.475 31.700 0.007 0.000 1.094 135 D N 0.897 121.266 120.400 -0.051 0.000 2.479 135 D HA 0.170 4.817 4.640 0.011 0.000 0.218 135 D C -0.275 175.972 176.300 -0.089 0.000 1.131 135 D CA -0.239 53.726 54.000 -0.059 0.000 0.916 135 D CB -0.604 40.175 40.800 -0.034 0.000 1.022 135 D HN 0.195 nan 8.370 nan 0.000 0.515 136 L N 4.016 125.153 121.223 -0.142 0.000 2.456 136 L HA 0.106 4.453 4.340 0.011 0.000 0.277 136 L C 0.955 177.747 176.870 -0.129 0.000 1.124 136 L CA -0.306 54.373 54.840 -0.269 0.000 0.880 136 L CB 0.490 42.303 42.059 -0.409 0.000 1.192 136 L HN 0.302 nan 8.230 nan 0.000 0.463 137 Q N 0.000 119.772 119.800 -0.046 0.000 2.315 137 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 137 Q CA 0.000 55.852 55.803 0.083 0.000 1.022 137 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481