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 1oi0_1_B DATA FIRST_RESID 4 DATA SEQUENCE MKISRGLLKT ILEAAKSAHP DEFIALLSGS KDVMDELIFL PFXXXXXXXX DATA SEQUENCE XXXXXLPIGM KVFGTVHSHP SPScRPSEED LSLFTRFGKY HIIVcYPYDE DATA SEQUENCE NSWKCYNRKG EEVELEVVE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.146 176.300 -0.257 0.000 1.140 4 M CA 0.000 55.154 55.300 -0.244 0.000 0.988 4 M CB 0.000 32.283 32.600 -0.528 0.000 1.302 5 K N 2.921 123.145 120.400 -0.293 0.000 2.340 5 K HA 0.893 5.211 4.320 -0.003 0.000 0.244 5 K C -1.474 174.941 176.600 -0.308 0.000 0.973 5 K CA -0.946 55.198 56.287 -0.238 0.000 0.828 5 K CB 2.869 35.271 32.500 -0.163 0.000 1.226 5 K HN 0.747 nan 8.250 nan 0.000 0.437 6 I N 0.607 121.025 120.570 -0.253 0.000 2.722 6 I HA 0.208 4.376 4.170 -0.003 0.000 0.295 6 I C -0.909 175.075 176.117 -0.222 0.000 1.161 6 I CA -0.450 60.682 61.300 -0.280 0.000 1.032 6 I CB 2.173 39.965 38.000 -0.347 0.000 1.244 6 I HN 0.808 nan 8.210 nan 0.000 0.421 7 S N 5.502 121.084 115.700 -0.198 0.000 2.562 7 S HA 0.328 4.796 4.470 -0.003 0.000 0.275 7 S C 0.858 175.348 174.600 -0.184 0.000 1.281 7 S CA -0.588 57.519 58.200 -0.156 0.000 1.045 7 S CB 1.808 64.939 63.200 -0.114 0.000 0.962 7 S HN 0.823 nan 8.310 nan 0.000 0.503 8 R N 2.940 123.348 120.500 -0.154 0.000 2.152 8 R HA 0.020 4.359 4.340 -0.003 0.000 0.232 8 R C 2.031 178.247 176.300 -0.141 0.000 1.117 8 R CA 1.958 57.962 56.100 -0.161 0.000 0.981 8 R CB -1.380 28.859 30.300 -0.101 0.000 0.870 8 R HN 0.871 nan 8.270 nan 0.000 0.451 9 G N 0.535 109.270 108.800 -0.109 0.000 2.418 9 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 9 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 9 G C 1.266 176.110 174.900 -0.094 0.000 1.158 9 G CA 0.821 45.871 45.100 -0.084 0.000 0.771 9 G HN 0.378 nan 8.290 nan 0.000 0.545 10 L N 0.397 121.548 121.223 -0.120 0.000 2.056 10 L HA 0.189 4.527 4.340 -0.003 0.000 0.207 10 L C 2.679 179.457 176.870 -0.153 0.000 1.078 10 L CA 1.205 55.974 54.840 -0.118 0.000 0.749 10 L CB -0.441 41.538 42.059 -0.134 0.000 0.901 10 L HN 0.193 nan 8.230 nan 0.000 0.433 11 L N -0.660 120.418 121.223 -0.241 0.000 2.046 11 L HA -0.253 4.085 4.340 -0.003 0.000 0.208 11 L C 2.601 179.357 176.870 -0.192 0.000 1.077 11 L CA 1.528 56.179 54.840 -0.316 0.000 0.747 11 L CB -0.579 41.165 42.059 -0.526 0.000 0.896 11 L HN 0.263 nan 8.230 nan 0.000 0.432 12 K N -0.642 119.671 120.400 -0.144 0.000 2.032 12 K HA -0.155 4.163 4.320 -0.003 0.000 0.209 12 K C 2.074 178.625 176.600 -0.082 0.000 1.048 12 K CA 1.912 58.144 56.287 -0.093 0.000 0.927 12 K CB -0.381 32.077 32.500 -0.070 0.000 0.712 12 K HN 0.275 nan 8.250 nan 0.000 0.441 13 T N 1.845 116.357 114.554 -0.069 0.000 2.684 13 T HA -0.129 4.219 4.350 -0.003 0.000 0.267 13 T C 1.940 176.589 174.700 -0.084 0.000 1.036 13 T CA 1.285 63.360 62.100 -0.042 0.000 1.148 13 T CB -0.228 68.645 68.868 0.009 0.000 0.863 13 T HN 0.143 nan 8.240 nan 0.000 0.436 14 I N 0.614 121.139 120.570 -0.075 0.000 2.179 14 I HA -0.145 4.023 4.170 -0.003 0.000 0.242 14 I C 2.271 178.281 176.117 -0.178 0.000 1.088 14 I CA 1.236 62.488 61.300 -0.080 0.000 1.357 14 I CB -0.420 37.586 38.000 0.010 0.000 1.051 14 I HN 0.195 nan 8.210 nan 0.000 0.409 15 L N 0.060 121.211 121.223 -0.120 0.000 2.046 15 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 15 L C 2.641 179.401 176.870 -0.183 0.000 1.077 15 L CA 1.115 55.895 54.840 -0.100 0.000 0.747 15 L CB -0.592 41.460 42.059 -0.012 0.000 0.896 15 L HN 0.216 nan 8.230 nan 0.000 0.432 16 E N 0.252 120.355 120.200 -0.161 0.000 2.106 16 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 16 E C 2.300 178.750 176.600 -0.249 0.000 0.984 16 E CA 1.300 57.605 56.400 -0.157 0.000 0.806 16 E CB -0.202 29.436 29.700 -0.103 0.000 0.750 16 E HN 0.452 nan 8.360 nan 0.000 0.458 17 A N 1.345 123.931 122.820 -0.390 0.000 1.933 17 A HA -0.059 4.259 4.320 -0.003 0.000 0.218 17 A C 2.397 179.607 177.584 -0.623 0.000 1.175 17 A CA 1.915 53.571 52.037 -0.635 0.000 0.628 17 A CB -0.482 17.739 19.000 -1.298 0.000 0.814 17 A HN 0.259 nan 8.150 nan 0.000 0.444 18 A N -0.084 122.370 122.820 -0.609 0.000 1.898 18 A HA -0.132 4.187 4.320 -0.003 0.000 0.216 18 A C 2.088 179.310 177.584 -0.604 0.000 1.181 18 A CA 1.719 53.413 52.037 -0.571 0.000 0.620 18 A CB -0.408 18.133 19.000 -0.765 0.000 0.819 18 A HN 0.536 nan 8.150 nan 0.000 0.442 19 K N -0.474 119.615 120.400 -0.518 0.000 2.097 19 K HA -0.108 4.211 4.320 -0.003 0.000 0.206 19 K C 2.342 178.924 176.600 -0.031 0.000 1.049 19 K CA 1.436 57.602 56.287 -0.200 0.000 0.933 19 K CB -0.210 32.248 32.500 -0.071 0.000 0.717 19 K HN 0.417 nan 8.250 nan 0.000 0.442 20 S N 0.050 115.709 115.700 -0.068 0.000 2.428 20 S HA -0.018 4.450 4.470 -0.003 0.000 0.230 20 S C 1.834 176.481 174.600 0.079 0.000 1.014 20 S CA 0.915 59.120 58.200 0.007 0.000 0.957 20 S CB -0.001 63.182 63.200 -0.027 0.000 0.784 20 S HN 0.378 nan 8.310 nan 0.000 0.499 21 A N 0.360 123.230 122.820 0.084 0.000 2.081 21 A HA 0.143 4.461 4.320 -0.003 0.000 0.214 21 A C 0.949 178.639 177.584 0.176 0.000 1.158 21 A CA -0.066 52.083 52.037 0.187 0.000 0.724 21 A CB -0.697 18.440 19.000 0.227 0.000 0.826 21 A HN 0.708 nan 8.150 nan 0.000 0.463 22 H N 1.606 120.727 119.070 0.085 0.000 3.115 22 H HA 0.000 4.555 4.556 -0.002 0.000 0.324 22 H C -1.482 173.934 175.328 0.147 0.000 1.007 22 H CA 0.152 56.304 56.048 0.173 0.000 1.385 22 H CB 0.972 30.921 29.762 0.312 0.000 1.351 22 H HN 0.188 nan 8.280 nan 0.000 0.592 23 P HA 0.066 nan 4.420 nan 0.000 0.257 23 P C -0.363 176.851 177.300 -0.143 0.000 1.281 23 P CA -0.086 62.626 63.100 -0.646 0.000 0.826 23 P CB 0.494 31.825 31.700 -0.615 0.000 1.237 24 D N 1.207 121.603 120.400 -0.008 0.000 2.360 24 D HA 0.040 4.678 4.640 -0.003 0.000 0.242 24 D C 0.206 176.544 176.300 0.064 0.000 1.184 24 D CA 0.143 54.181 54.000 0.064 0.000 0.930 24 D CB 1.273 42.164 40.800 0.152 0.000 1.161 24 D HN 0.168 nan 8.370 nan 0.000 0.447 25 E N 1.016 121.237 120.200 0.035 0.000 2.180 25 E HA 0.112 4.460 4.350 -0.003 0.000 0.283 25 E C -1.020 175.359 176.600 -0.368 0.000 1.061 25 E CA -0.503 55.892 56.400 -0.008 0.000 0.861 25 E CB 0.364 30.098 29.700 0.056 0.000 1.056 25 E HN 0.205 nan 8.360 nan 0.000 0.407 26 F N 6.190 125.845 119.950 -0.492 0.000 2.396 26 F HA 0.490 5.015 4.527 -0.003 0.000 0.343 26 F C -0.930 174.610 175.800 -0.434 0.000 1.104 26 F CA -0.629 56.810 58.000 -0.935 0.000 1.161 26 F CB 0.611 39.367 39.000 -0.406 0.000 1.146 26 F HN 0.470 nan 8.300 nan 0.000 0.522 27 I N 5.176 124.941 120.570 -1.341 0.000 2.752 27 I HA 0.757 4.925 4.170 -0.003 0.000 0.295 27 I C -1.650 174.094 176.117 -0.623 0.000 1.219 27 I CA -0.472 60.420 61.300 -0.680 0.000 1.030 27 I CB 1.716 39.594 38.000 -0.204 0.000 1.259 27 I HN 0.906 nan 8.210 nan 0.000 0.423 28 A N 6.602 129.218 122.820 -0.341 0.000 2.568 28 A HA 0.764 5.083 4.320 -0.003 0.000 0.291 28 A C -2.052 175.560 177.584 0.047 0.000 1.159 28 A CA -0.682 51.301 52.037 -0.090 0.000 0.679 28 A CB 1.461 20.450 19.000 -0.018 0.000 1.285 28 A HN 0.607 nan 8.150 nan 0.000 0.428 29 L N 0.573 121.835 121.223 0.065 0.000 2.322 29 L HA 0.506 4.844 4.340 -0.003 0.000 0.279 29 L C -0.699 176.218 176.870 0.079 0.000 1.036 29 L CA -0.545 54.362 54.840 0.112 0.000 0.807 29 L CB 1.304 43.420 42.059 0.096 0.000 1.226 29 L HN 0.577 nan 8.230 nan 0.000 0.433 30 L N 1.907 123.206 121.223 0.126 0.000 2.326 30 L HA 0.445 4.783 4.340 -0.003 0.000 0.278 30 L C 0.278 177.275 176.870 0.210 0.000 1.092 30 L CA 0.279 55.204 54.840 0.142 0.000 0.810 30 L CB 1.595 43.748 42.059 0.156 0.000 1.153 30 L HN 0.638 nan 8.230 nan 0.000 0.439 31 S N 0.996 116.822 115.700 0.209 0.000 2.720 31 S HA 0.983 5.451 4.470 -0.003 0.000 0.287 31 S C -0.424 174.385 174.600 0.349 0.000 1.168 31 S CA 0.173 58.498 58.200 0.209 0.000 0.832 31 S CB 2.038 65.256 63.200 0.029 0.000 1.166 31 S HN 0.924 nan 8.310 nan 0.000 0.493 32 G N 0.654 109.641 108.800 0.311 0.000 2.404 32 G HA2 0.411 4.369 3.960 -0.003 0.000 0.253 32 G HA3 0.411 4.369 3.960 -0.003 0.000 0.253 32 G C -1.384 173.660 174.900 0.239 0.000 1.253 32 G CA 0.254 45.539 45.100 0.308 0.000 0.917 32 G HN 1.216 nan 8.290 nan 0.000 0.480 33 S N -0.141 115.689 115.700 0.216 0.000 2.733 33 S HA 0.569 5.037 4.470 -0.003 0.000 0.294 33 S C 0.583 175.279 174.600 0.160 0.000 1.149 33 S CA 0.830 59.115 58.200 0.142 0.000 1.034 33 S CB 0.879 64.118 63.200 0.065 0.000 1.015 33 S HN 1.538 nan 8.310 nan 0.000 0.486 34 K N 3.201 123.706 120.400 0.175 0.000 9.946 34 K HA -0.268 4.050 4.320 -0.003 0.000 0.466 34 K C -0.016 176.693 176.600 0.181 0.000 0.475 34 K CA 2.754 59.132 56.287 0.152 0.000 1.661 34 K CB -1.790 30.755 32.500 0.076 0.000 0.801 34 K HN 0.765 nan 8.250 nan 0.000 1.159 35 D N 0.655 121.098 120.400 0.072 0.000 2.501 35 D HA 0.214 4.853 4.640 -0.003 0.000 0.224 35 D C -0.318 175.908 176.300 -0.122 0.000 1.202 35 D CA -0.091 53.900 54.000 -0.015 0.000 0.829 35 D CB 0.760 41.551 40.800 -0.016 0.000 1.023 35 D HN 0.112 nan 8.370 nan 0.000 0.499 36 V N 1.272 121.116 119.914 -0.117 0.000 2.612 36 V HA 0.290 4.408 4.120 -0.003 0.000 0.301 36 V C -0.114 175.847 176.094 -0.222 0.000 1.059 36 V CA -0.688 61.500 62.300 -0.187 0.000 0.886 36 V CB 1.961 33.725 31.823 -0.099 0.000 1.007 36 V HN 0.102 nan 8.190 nan 0.000 0.426 37 M N 4.667 124.037 119.600 -0.384 0.000 2.108 37 M HA 0.344 4.822 4.480 -0.003 0.000 0.347 37 M C -0.262 175.944 176.300 -0.158 0.000 1.326 37 M CA -0.046 55.069 55.300 -0.308 0.000 1.126 37 M CB 0.409 32.737 32.600 -0.453 0.000 1.606 37 M HN 0.887 nan 8.290 nan 0.000 0.462 38 D N 0.466 120.832 120.400 -0.057 0.000 2.562 38 D HA 0.194 4.833 4.640 -0.003 0.000 0.246 38 D C -0.415 175.865 176.300 -0.034 0.000 1.347 38 D CA -0.206 53.758 54.000 -0.059 0.000 0.800 38 D CB 0.485 41.255 40.800 -0.050 0.000 1.111 38 D HN 0.458 nan 8.370 nan 0.000 0.508 39 E N 0.036 120.229 120.200 -0.012 0.000 2.393 39 E HA 0.604 4.952 4.350 -0.003 0.000 0.273 39 E C -1.065 175.500 176.600 -0.059 0.000 0.918 39 E CA -0.965 55.414 56.400 -0.034 0.000 0.773 39 E CB 2.660 32.349 29.700 -0.018 0.000 1.275 39 E HN -0.030 nan 8.360 nan 0.000 0.451 40 L N 2.066 123.192 121.223 -0.163 0.000 2.354 40 L HA 0.584 4.922 4.340 -0.003 0.000 0.269 40 L C -0.754 175.875 176.870 -0.402 0.000 1.005 40 L CA -0.884 53.797 54.840 -0.266 0.000 0.819 40 L CB 1.706 43.528 42.059 -0.395 0.000 1.311 40 L HN 0.420 nan 8.230 nan 0.000 0.423 41 I N 2.238 122.641 120.570 -0.278 0.000 2.390 41 I HA 0.266 4.434 4.170 -0.003 0.000 0.283 41 I C -0.635 175.399 176.117 -0.138 0.000 1.016 41 I CA -0.452 60.731 61.300 -0.196 0.000 1.151 41 I CB 0.992 38.954 38.000 -0.063 0.000 1.293 41 I HN 0.284 nan 8.210 nan 0.000 0.458 42 F N 6.359 126.376 119.950 0.111 0.000 2.518 42 F HA 0.318 4.842 4.527 -0.003 0.000 0.359 42 F C 0.452 176.305 175.800 0.088 0.000 1.118 42 F CA 0.085 58.166 58.000 0.135 0.000 1.287 42 F CB 0.327 39.420 39.000 0.155 0.000 1.132 42 F HN 0.196 nan 8.300 nan 0.000 0.587 43 L N 3.698 125.109 121.223 0.313 0.000 2.279 43 L HA 0.508 4.846 4.340 -0.003 0.000 0.262 43 L C -2.080 174.871 176.870 0.136 0.000 1.019 43 L CA -1.969 52.983 54.840 0.188 0.000 0.823 43 L CB 1.891 44.046 42.059 0.161 0.000 1.358 43 L HN 0.393 nan 8.230 nan 0.000 0.432 44 P HA 0.206 nan 4.420 nan 0.000 0.234 44 P C -0.945 176.354 177.300 -0.002 0.000 1.799 44 P CA -0.199 62.878 63.100 -0.038 0.000 1.118 44 P CB -0.352 31.339 31.700 -0.014 0.000 1.827 60 P HA 0.239 nan 4.420 nan 0.000 0.265 60 P C -0.011 177.271 177.300 -0.030 0.000 1.187 60 P CA -0.106 62.980 63.100 -0.023 0.000 0.766 60 P CB 0.480 32.169 31.700 -0.018 0.000 0.820 61 I N 1.714 122.268 120.570 -0.027 0.000 2.741 61 I HA 0.065 4.233 4.170 -0.003 0.000 0.288 61 I C 1.658 177.757 176.117 -0.031 0.000 1.192 61 I CA 1.367 62.650 61.300 -0.030 0.000 1.426 61 I CB -0.297 37.689 38.000 -0.023 0.000 1.367 61 I HN 0.817 nan 8.210 nan 0.000 0.563 62 G N 5.279 114.055 108.800 -0.040 0.000 2.339 62 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.209 62 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.209 62 G C 0.393 175.257 174.900 -0.059 0.000 1.015 62 G CA -0.133 44.943 45.100 -0.041 0.000 0.635 62 G HN 0.556 nan 8.290 nan 0.000 0.499 63 M N 3.134 122.697 119.600 -0.061 0.000 2.307 63 M HA 0.377 4.855 4.480 -0.003 0.000 0.346 63 M C 0.816 177.038 176.300 -0.130 0.000 1.552 63 M CA 0.046 55.299 55.300 -0.079 0.000 1.116 63 M CB 0.202 32.766 32.600 -0.061 0.000 1.889 63 M HN 0.369 nan 8.290 nan 0.000 0.460 64 K N 4.072 124.349 120.400 -0.205 0.000 2.118 64 K HA 0.522 4.840 4.320 -0.003 0.000 0.267 64 K C -1.274 175.071 176.600 -0.424 0.000 0.991 64 K CA -0.996 55.073 56.287 -0.363 0.000 0.916 64 K CB 1.419 33.576 32.500 -0.572 0.000 1.041 64 K HN 0.464 nan 8.250 nan 0.000 0.455 65 V N 4.008 123.707 119.914 -0.357 0.000 2.313 65 V HA 0.144 4.262 4.120 -0.003 0.000 0.278 65 V C -0.085 175.896 176.094 -0.188 0.000 1.017 65 V CA -0.574 61.608 62.300 -0.196 0.000 0.823 65 V CB 0.258 32.038 31.823 -0.072 0.000 1.010 65 V HN 0.739 nan 8.190 nan 0.000 0.443 66 F N 3.049 123.039 119.950 0.066 0.000 2.512 66 F HA 0.451 4.977 4.527 -0.002 0.000 0.296 66 F C 1.594 177.398 175.800 0.006 0.000 1.110 66 F CA 0.998 59.049 58.000 0.086 0.000 1.446 66 F CB 0.138 39.210 39.000 0.119 0.000 1.092 66 F HN 0.704 nan 8.300 nan 0.000 0.554 67 G N -0.722 108.180 108.800 0.171 0.000 2.403 67 G HA2 0.301 4.260 3.960 -0.003 0.000 0.223 67 G HA3 0.301 4.260 3.960 -0.003 0.000 0.223 67 G C -0.896 174.084 174.900 0.132 0.000 1.287 67 G CA -0.351 44.725 45.100 -0.041 0.000 0.982 67 G HN 0.200 nan 8.290 nan 0.000 0.471 68 T N -2.694 111.916 114.554 0.093 0.000 2.942 68 T HA 0.814 5.162 4.350 -0.003 0.000 0.289 68 T C -1.003 173.827 174.700 0.216 0.000 1.044 68 T CA -0.286 61.968 62.100 0.258 0.000 1.023 68 T CB 1.937 71.019 68.868 0.357 0.000 1.123 68 T HN 1.990 nan 8.240 nan 0.000 0.512 69 V N 3.189 123.231 119.914 0.214 0.000 2.733 69 V HA 0.680 4.799 4.120 -0.003 0.000 0.306 69 V C -1.562 174.671 176.094 0.233 0.000 1.084 69 V CA -0.465 61.960 62.300 0.208 0.000 0.905 69 V CB 1.548 33.472 31.823 0.168 0.000 1.010 69 V HN 1.409 nan 8.190 nan 0.000 0.424 70 H N 2.918 122.069 119.070 0.135 0.000 3.008 70 H HA 0.756 5.311 4.556 -0.002 0.000 0.354 70 H C -1.093 174.330 175.328 0.159 0.000 1.252 70 H CA -0.204 55.900 56.048 0.094 0.000 1.117 70 H CB 1.812 31.616 29.762 0.070 0.000 1.857 70 H HN 0.707 nan 8.280 nan 0.000 0.547 71 S N 0.293 116.118 115.700 0.209 0.000 2.638 71 S HA 0.436 4.905 4.470 -0.003 0.000 0.298 71 S C -0.783 174.056 174.600 0.398 0.000 1.111 71 S CA -0.779 57.554 58.200 0.223 0.000 1.027 71 S CB 1.671 65.023 63.200 0.253 0.000 1.064 71 S HN 0.773 nan 8.310 nan 0.000 0.525 72 H N 1.238 120.494 119.070 0.309 0.000 2.547 72 H HA 0.357 4.911 4.556 -0.003 0.000 0.342 72 H C -1.853 173.691 175.328 0.360 0.000 1.048 72 H CA -2.354 53.855 56.048 0.269 0.000 1.204 72 H CB 2.259 32.133 29.762 0.185 0.000 1.493 72 H HN 0.533 nan 8.280 nan 0.000 0.511 73 P HA -0.064 nan 4.420 nan 0.000 0.245 73 P C -0.018 177.413 177.300 0.218 0.000 1.212 73 P CA 0.348 63.678 63.100 0.385 0.000 0.774 73 P CB 0.407 32.170 31.700 0.105 0.000 0.999 74 S N -1.537 114.269 115.700 0.177 0.000 2.677 74 S HA 0.555 5.023 4.470 -0.003 0.000 0.304 74 S C -2.287 172.416 174.600 0.172 0.000 1.108 74 S CA -1.733 56.527 58.200 0.100 0.000 0.944 74 S CB 1.537 64.761 63.200 0.040 0.000 1.127 74 S HN -0.308 nan 8.310 nan 0.000 0.511 75 P HA 0.031 nan 4.420 nan 0.000 0.226 75 P C 0.198 177.565 177.300 0.110 0.000 1.146 75 P CA 0.767 63.941 63.100 0.123 0.000 0.773 75 P CB -0.009 31.750 31.700 0.099 0.000 0.772 76 S N -0.907 114.878 115.700 0.141 0.000 2.465 76 S HA 0.140 4.608 4.470 -0.003 0.000 0.279 76 S C 0.824 175.594 174.600 0.283 0.000 1.201 76 S CA -0.602 57.697 58.200 0.166 0.000 1.053 76 S CB -0.245 63.034 63.200 0.133 0.000 0.953 76 S HN 0.085 nan 8.310 nan 0.000 0.488 77 c N 5.243 123.960 118.600 0.196 0.000 2.693 77 c HA 0.345 4.913 4.570 -0.003 0.000 0.286 77 c C 1.129 175.360 174.090 0.235 0.000 1.277 77 c CA -0.399 56.028 56.329 0.162 0.000 1.705 77 c CB -1.966 40.606 42.510 0.104 0.000 1.879 77 c HN 0.827 nan 8.230 nan 0.000 0.607 78 R N 1.933 122.576 120.500 0.239 0.000 2.490 78 R HA 0.237 4.575 4.340 -0.003 0.000 0.280 78 R C -2.667 173.717 176.300 0.140 0.000 1.077 78 R CA -0.792 55.414 56.100 0.177 0.000 1.065 78 R CB 0.458 30.829 30.300 0.117 0.000 1.003 78 R HN 0.083 nan 8.270 nan 0.000 0.470 79 P HA 0.048 nan 4.420 nan 0.000 0.276 79 P C -0.857 176.389 177.300 -0.089 0.000 1.230 79 P CA -0.184 62.835 63.100 -0.135 0.000 0.776 79 P CB 1.435 32.877 31.700 -0.430 0.000 0.888 80 S N 1.463 117.128 115.700 -0.058 0.000 2.655 80 S HA 0.191 4.659 4.470 -0.003 0.000 0.265 80 S C 1.115 175.621 174.600 -0.157 0.000 1.240 80 S CA -0.467 57.680 58.200 -0.088 0.000 0.986 80 S CB 0.562 63.715 63.200 -0.078 0.000 0.985 80 S HN 0.425 nan 8.310 nan 0.000 0.562 81 E N 0.681 120.804 120.200 -0.127 0.000 2.110 81 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 81 E C 1.927 178.422 176.600 -0.175 0.000 0.988 81 E CA 1.401 57.718 56.400 -0.137 0.000 0.804 81 E CB -0.185 29.458 29.700 -0.095 0.000 0.745 81 E HN 0.732 nan 8.360 nan 0.000 0.458 82 E N 0.877 120.980 120.200 -0.162 0.000 2.110 82 E HA -0.185 4.164 4.350 -0.003 0.000 0.193 82 E C 1.638 178.069 176.600 -0.282 0.000 0.988 82 E CA 0.995 57.290 56.400 -0.175 0.000 0.804 82 E CB -0.010 29.611 29.700 -0.132 0.000 0.745 82 E HN 0.225 nan 8.360 nan 0.000 0.458 83 D N 0.924 121.109 120.400 -0.359 0.000 2.117 83 D HA -0.124 4.515 4.640 -0.003 0.000 0.197 83 D C 2.121 177.763 176.300 -1.096 0.000 0.987 83 D CA 0.780 54.361 54.000 -0.698 0.000 0.829 83 D CB -0.224 40.215 40.800 -0.601 0.000 0.961 83 D HN 0.153 nan 8.370 nan 0.000 0.460 84 L N 1.083 121.879 121.223 -0.712 0.000 2.079 84 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 84 L C 2.582 179.243 176.870 -0.349 0.000 1.081 84 L CA 1.431 55.961 54.840 -0.517 0.000 0.752 84 L CB -0.676 41.222 42.059 -0.267 0.000 0.896 84 L HN 0.083 nan 8.230 nan 0.000 0.433 85 S N 0.155 115.685 115.700 -0.284 0.000 2.402 85 S HA -0.186 4.282 4.470 -0.003 0.000 0.229 85 S C 1.916 176.408 174.600 -0.179 0.000 1.021 85 S CA 1.054 59.148 58.200 -0.178 0.000 0.974 85 S CB -0.533 62.587 63.200 -0.133 0.000 0.800 85 S HN 0.324 nan 8.310 nan 0.000 0.484 86 L N 0.585 121.646 121.223 -0.270 0.000 2.044 86 L HA 0.193 4.532 4.340 -0.003 0.000 0.205 86 L C 2.041 178.768 176.870 -0.237 0.000 1.075 86 L CA 1.648 56.358 54.840 -0.216 0.000 0.747 86 L CB -1.088 40.838 42.059 -0.222 0.000 0.903 86 L HN 0.210 nan 8.230 nan 0.000 0.435 87 F N 0.508 120.142 119.950 -0.527 0.000 2.202 87 F HA -0.185 4.340 4.527 -0.003 0.000 0.301 87 F C 2.751 178.301 175.800 -0.416 0.000 1.082 87 F CA 1.432 58.916 58.000 -0.860 0.000 1.313 87 F CB -2.232 36.417 39.000 -0.586 0.000 1.024 87 F HN 0.384 nan 8.300 nan 0.000 0.495 88 T N -1.817 112.712 114.554 -0.042 0.000 2.995 88 T HA -0.106 4.242 4.350 -0.003 0.000 0.269 88 T C 1.966 176.678 174.700 0.021 0.000 1.091 88 T CA 0.688 62.790 62.100 0.004 0.000 1.128 88 T CB -0.334 68.532 68.868 -0.003 0.000 0.891 88 T HN 0.247 nan 8.240 nan 0.000 0.492 89 R N 0.586 121.083 120.500 -0.005 0.000 2.115 89 R HA 0.225 4.563 4.340 -0.003 0.000 0.230 89 R C 0.220 176.688 176.300 0.280 0.000 1.111 89 R CA 1.039 57.210 56.100 0.119 0.000 0.976 89 R CB -0.236 30.169 30.300 0.175 0.000 0.870 89 R HN 0.680 nan 8.270 nan 0.000 0.445 90 F N -3.864 116.166 119.950 0.133 0.000 2.799 90 F HA 0.517 5.043 4.527 -0.003 0.000 0.316 90 F C -0.627 175.315 175.800 0.236 0.000 1.155 90 F CA -0.807 57.276 58.000 0.139 0.000 0.916 90 F CB 0.569 39.629 39.000 0.099 0.000 1.294 90 F HN 0.117 nan 8.300 nan 0.000 0.447 91 G N 1.810 110.815 108.800 0.343 0.000 2.722 91 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.686 91 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.686 91 G C -0.520 174.352 174.900 -0.046 0.000 1.282 91 G CA -0.263 44.910 45.100 0.122 0.000 0.817 91 G HN 1.104 nan 8.290 nan 0.000 0.605 92 K N -0.211 120.076 120.400 -0.188 0.000 2.308 92 K HA 0.192 4.511 4.320 -0.003 0.000 0.197 92 K C -0.035 176.111 176.600 -0.757 0.000 1.049 92 K CA 0.873 56.896 56.287 -0.441 0.000 0.991 92 K CB 0.391 32.558 32.500 -0.556 0.000 0.836 92 K HN 0.492 nan 8.250 nan 0.000 0.500 93 Y N -0.054 120.079 120.300 -0.278 0.000 2.442 93 Y HA 0.351 4.899 4.550 -0.003 0.000 0.344 93 Y C -0.380 175.111 175.900 -0.682 0.000 0.976 93 Y CA -1.117 56.793 58.100 -0.318 0.000 1.040 93 Y CB 1.551 39.906 38.460 -0.174 0.000 1.228 93 Y HN -0.051 nan 8.280 nan 0.000 0.451 94 H N 4.036 123.031 119.070 -0.125 0.000 2.840 94 H HA 0.498 5.052 4.556 -0.003 0.000 0.340 94 H C -1.058 174.179 175.328 -0.152 0.000 1.004 94 H CA -0.549 55.286 56.048 -0.355 0.000 1.288 94 H CB 2.179 31.158 29.762 -1.306 0.000 1.607 94 H HN 0.591 nan 8.280 nan 0.000 0.522 95 I N 4.293 124.913 120.570 0.084 0.000 2.460 95 I HA 0.342 4.510 4.170 -0.003 0.000 0.298 95 I C 0.074 176.277 176.117 0.144 0.000 0.989 95 I CA -0.633 60.751 61.300 0.140 0.000 1.173 95 I CB 1.820 39.884 38.000 0.108 0.000 1.338 95 I HN 0.319 nan 8.210 nan 0.000 0.456 96 I N 6.236 126.892 120.570 0.144 0.000 2.465 96 I HA 0.412 4.581 4.170 -0.003 0.000 0.291 96 I C -0.489 175.646 176.117 0.029 0.000 1.014 96 I CA -0.930 60.316 61.300 -0.090 0.000 1.093 96 I CB 2.050 39.960 38.000 -0.150 0.000 1.267 96 I HN 0.260 nan 8.210 nan 0.000 0.431 97 V N 3.036 122.964 119.914 0.024 0.000 2.815 97 V HA 0.825 4.943 4.120 -0.003 0.000 0.314 97 V C -0.244 175.990 176.094 0.234 0.000 1.064 97 V CA -0.665 61.754 62.300 0.198 0.000 0.952 97 V CB 1.402 33.378 31.823 0.255 0.000 1.020 97 V HN 0.979 nan 8.190 nan 0.000 0.439 98 c N 2.131 120.889 118.600 0.264 0.000 2.994 98 c HA 0.727 5.295 4.570 -0.003 0.000 0.304 98 c C -0.287 173.695 174.090 -0.180 0.000 1.273 98 c CA -1.096 55.354 56.329 0.202 0.000 1.537 98 c CB 0.862 43.466 42.510 0.157 0.000 2.001 98 c HN 1.121 nan 8.230 nan 0.000 0.471 99 Y N 3.588 123.547 120.300 -0.569 0.000 2.805 99 Y HA 0.257 4.806 4.550 -0.002 0.000 0.337 99 Y C -1.210 174.412 175.900 -0.463 0.000 1.252 99 Y CA -0.672 56.841 58.100 -0.978 0.000 1.515 99 Y CB 0.800 38.980 38.460 -0.467 0.000 1.305 99 Y HN 0.638 nan 8.280 nan 0.000 0.600 100 P HA 0.001 nan 4.420 nan 0.000 0.255 100 P C -1.144 175.720 177.300 -0.727 0.000 1.301 100 P CA 0.337 62.538 63.100 -1.500 0.000 0.817 100 P CB -0.276 30.749 31.700 -1.126 0.000 1.259 101 Y N -0.997 119.193 120.300 -0.182 0.000 3.790 101 Y HA -0.258 4.291 4.550 -0.003 0.000 0.226 101 Y C 0.408 176.272 175.900 -0.061 0.000 1.257 101 Y CA 0.045 58.106 58.100 -0.066 0.000 1.765 101 Y CB -3.214 35.216 38.460 -0.051 0.000 1.552 101 Y HN 0.256 nan 8.280 nan 0.000 0.650 102 D N -0.353 120.052 120.400 0.009 0.000 2.398 102 D HA 0.282 4.920 4.640 -0.003 0.000 0.247 102 D C 1.266 177.617 176.300 0.084 0.000 1.227 102 D CA -0.103 53.906 54.000 0.014 0.000 0.980 102 D CB 0.561 41.341 40.800 -0.033 0.000 1.106 102 D HN 0.494 nan 8.370 nan 0.000 0.493 103 E N -0.281 119.964 120.200 0.074 0.000 2.219 103 E HA -0.306 4.042 4.350 -0.003 0.000 0.198 103 E C 0.639 177.398 176.600 0.265 0.000 0.998 103 E CA 1.099 57.570 56.400 0.118 0.000 0.818 103 E CB -0.438 29.306 29.700 0.074 0.000 0.741 103 E HN 0.354 nan 8.360 nan 0.000 0.477 104 N N 0.172 118.990 118.700 0.196 0.000 2.236 104 N HA 0.059 4.797 4.740 -0.003 0.000 0.196 104 N C -0.140 175.405 175.510 0.058 0.000 1.114 104 N CA 0.149 53.289 53.050 0.150 0.000 0.859 104 N CB 0.953 39.447 38.487 0.011 0.000 0.982 104 N HN -0.028 nan 8.380 nan 0.000 0.493 105 S N 2.468 118.267 115.700 0.166 0.000 3.811 105 S HA 0.102 4.570 4.470 -0.003 0.000 0.205 105 S C -0.347 174.398 174.600 0.242 0.000 1.445 105 S CA -0.501 57.766 58.200 0.112 0.000 1.097 105 S CB -0.537 62.699 63.200 0.061 0.000 1.350 105 S HN 0.353 nan 8.310 nan 0.000 0.471 106 W N -0.041 121.256 121.300 -0.005 0.000 3.074 106 W HA 0.681 5.339 4.660 -0.004 0.000 0.332 106 W C -1.346 175.142 176.519 -0.052 0.000 1.253 106 W CA -1.005 56.331 57.345 -0.015 0.000 1.180 106 W CB 0.778 30.226 29.460 -0.021 0.000 1.445 106 W HN -0.235 nan 8.180 nan 0.000 0.573 107 K N 1.434 121.865 120.400 0.051 0.000 2.527 107 K HA 0.471 4.789 4.320 -0.003 0.000 0.260 107 K C -1.373 175.129 176.600 -0.164 0.000 0.937 107 K CA -0.349 55.775 56.287 -0.272 0.000 0.826 107 K CB 2.659 34.989 32.500 -0.283 0.000 1.359 107 K HN 0.672 nan 8.250 nan 0.000 0.434 108 C N 2.512 121.596 119.300 -0.360 0.000 2.507 108 C HA 0.788 5.246 4.460 -0.003 0.000 0.319 108 C C -1.151 173.522 174.990 -0.527 0.000 1.208 108 C CA -0.414 58.474 59.018 -0.216 0.000 1.619 108 C CB -0.180 27.583 27.740 0.039 0.000 2.230 108 C HN 0.705 nan 8.230 nan 0.000 0.492 109 Y N 3.660 123.991 120.300 0.051 0.000 2.576 109 Y HA 0.476 5.025 4.550 -0.003 0.000 0.346 109 Y C 0.399 176.315 175.900 0.028 0.000 1.018 109 Y CA -0.703 57.428 58.100 0.052 0.000 1.050 109 Y CB 1.178 39.693 38.460 0.091 0.000 1.280 109 Y HN 0.823 nan 8.280 nan 0.000 0.474 110 N N -0.241 118.589 118.700 0.217 0.000 2.495 110 N HA 0.273 5.011 4.740 -0.003 0.000 0.294 110 N C 0.743 176.351 175.510 0.162 0.000 1.276 110 N CA -0.767 52.337 53.050 0.090 0.000 0.973 110 N CB 0.448 38.960 38.487 0.042 0.000 1.143 110 N HN 0.655 nan 8.380 nan 0.000 0.589 111 R N -0.679 119.886 120.500 0.107 0.000 2.193 111 R HA 0.017 4.355 4.340 -0.003 0.000 0.229 111 R C 0.629 177.020 176.300 0.151 0.000 1.110 111 R CA 1.243 57.437 56.100 0.156 0.000 0.988 111 R CB -0.022 30.330 30.300 0.087 0.000 0.871 111 R HN 0.539 nan 8.270 nan 0.000 0.458 112 K N -1.124 119.354 120.400 0.130 0.000 2.417 112 K HA 0.131 4.449 4.320 -0.003 0.000 0.196 112 K C 0.576 177.261 176.600 0.142 0.000 1.023 112 K CA 0.516 56.868 56.287 0.108 0.000 1.122 112 K CB 0.886 33.431 32.500 0.075 0.000 0.850 112 K HN 0.390 nan 8.250 nan 0.000 0.521 113 G N 2.053 111.005 108.800 0.253 0.000 2.148 113 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.254 113 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.254 113 G C -0.446 174.617 174.900 0.271 0.000 0.981 113 G CA 0.034 45.297 45.100 0.273 0.000 0.670 113 G HN 0.419 nan 8.290 nan 0.000 0.528 114 E N 0.422 120.787 120.200 0.276 0.000 2.266 114 E HA 0.426 4.774 4.350 -0.003 0.000 0.277 114 E C 0.269 177.070 176.600 0.335 0.000 1.018 114 E CA -0.613 55.943 56.400 0.259 0.000 0.840 114 E CB 1.358 31.146 29.700 0.146 0.000 1.082 114 E HN 0.445 nan 8.360 nan 0.000 0.395 115 E N 2.065 122.434 120.200 0.282 0.000 2.384 115 E HA 0.117 4.466 4.350 -0.003 0.000 0.266 115 E C -0.781 175.818 176.600 -0.002 0.000 1.012 115 E CA -0.401 56.014 56.400 0.026 0.000 0.901 115 E CB 0.737 30.403 29.700 -0.057 0.000 0.967 115 E HN 0.317 nan 8.360 nan 0.000 0.435 116 V N 1.184 121.065 119.914 -0.055 0.000 2.735 116 V HA 0.461 4.579 4.120 -0.003 0.000 0.310 116 V C -0.427 175.648 176.094 -0.031 0.000 1.061 116 V CA -1.030 61.276 62.300 0.011 0.000 0.913 116 V CB 1.703 33.596 31.823 0.117 0.000 1.005 116 V HN 0.789 nan 8.190 nan 0.000 0.428 117 E N 3.209 123.400 120.200 -0.015 0.000 2.229 117 E HA 0.569 4.917 4.350 -0.003 0.000 0.283 117 E C -1.303 175.286 176.600 -0.019 0.000 1.030 117 E CA -0.551 55.831 56.400 -0.030 0.000 0.836 117 E CB 1.185 30.869 29.700 -0.027 0.000 1.068 117 E HN 0.770 nan 8.360 nan 0.000 0.401 118 L N 3.691 124.918 121.223 0.005 0.000 2.342 118 L HA 0.409 4.748 4.340 -0.003 0.000 0.271 118 L C -0.146 176.730 176.870 0.010 0.000 1.008 118 L CA -0.877 53.951 54.840 -0.020 0.000 0.818 118 L CB 1.950 44.011 42.059 0.005 0.000 1.296 118 L HN 0.578 nan 8.230 nan 0.000 0.427 119 E N 1.442 121.614 120.200 -0.046 0.000 2.229 119 E HA 0.294 4.642 4.350 -0.003 0.000 0.283 119 E C -1.099 175.474 176.600 -0.045 0.000 1.030 119 E CA -0.476 55.905 56.400 -0.032 0.000 0.836 119 E CB 1.925 31.595 29.700 -0.050 0.000 1.068 119 E HN 0.208 nan 8.360 nan 0.000 0.401 120 V N 5.171 125.078 119.914 -0.011 0.000 2.364 120 V HA 0.182 4.300 4.120 -0.003 0.000 0.272 120 V C 0.227 176.290 176.094 -0.051 0.000 1.036 120 V CA -0.577 61.696 62.300 -0.044 0.000 0.880 120 V CB 0.775 32.602 31.823 0.007 0.000 0.991 120 V HN 0.442 nan 8.190 nan 0.000 0.460 121 V N 1.964 121.832 119.914 -0.077 0.000 2.975 121 V HA 0.674 4.792 4.120 -0.003 0.000 0.318 121 V C 0.064 176.119 176.094 -0.065 0.000 1.077 121 V CA -0.884 61.378 62.300 -0.063 0.000 1.000 121 V CB 1.665 33.450 31.823 -0.064 0.000 1.066 121 V HN 0.792 nan 8.190 nan 0.000 0.452 122 E N 0.000 120.170 120.200 -0.049 0.000 2.725 122 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 122 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 122 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440