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 3kfi_1_A DATA FIRST_RESID 10 DATA SEQUENCE LNVEKINGEW FSILLASDKR EKIEEHGSMR VFVEHIHVLE NSLAFKFHTV DATA SEQUENCE IDGEcSEIFL VADKTEKAGE YSVMYDGFNT FTILKTDYDN YIMFHLINEK DATA SEQUENCE DGKTFQLMEL YGRKADLNSD IKEKFVKLCE EHGIIKENII DLTKTNRcLK DATA SEQUENCE AR 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.988 176.870 0.197 0.000 1.165 10 L CA 0.000 54.957 54.840 0.195 0.000 0.813 10 L CB 0.000 42.162 42.059 0.171 0.000 0.961 11 N N 3.055 121.900 118.700 0.242 0.000 2.645 11 N HA 0.167 4.905 4.740 -0.003 0.000 0.233 11 N C 0.610 176.166 175.510 0.078 0.000 1.058 11 N CA 0.298 53.387 53.050 0.064 0.000 0.942 11 N CB 1.329 39.745 38.487 -0.118 0.000 1.210 11 N HN 0.635 nan 8.380 nan 0.000 0.512 12 V N 3.437 123.432 119.914 0.136 0.000 2.594 12 V HA -0.133 3.984 4.120 -0.003 0.000 0.253 12 V C 1.775 177.941 176.094 0.119 0.000 1.069 12 V CA 1.642 64.049 62.300 0.178 0.000 1.082 12 V CB -0.214 31.741 31.823 0.220 0.000 0.680 12 V HN 0.568 nan 8.190 nan 0.000 0.469 13 E N 0.303 120.533 120.200 0.049 0.000 2.171 13 E HA -0.252 4.096 4.350 -0.003 0.000 0.197 13 E C 2.062 178.660 176.600 -0.004 0.000 0.997 13 E CA 1.341 57.753 56.400 0.019 0.000 0.810 13 E CB -0.250 29.441 29.700 -0.015 0.000 0.738 13 E HN 0.643 nan 8.360 nan 0.000 0.467 14 K N 0.702 121.043 120.400 -0.098 0.000 2.525 14 K HA 0.010 4.328 4.320 -0.003 0.000 0.192 14 K C 2.026 178.716 176.600 0.150 0.000 1.029 14 K CA 0.339 56.527 56.287 -0.165 0.000 1.029 14 K CB -0.135 31.922 32.500 -0.739 0.000 0.814 14 K HN 0.279 nan 8.250 nan 0.000 0.503 15 I N -2.200 118.544 120.570 0.289 0.000 3.793 15 I HA 0.045 4.213 4.170 -0.003 0.000 0.315 15 I C 0.221 176.619 176.117 0.468 0.000 1.275 15 I CA -0.448 61.151 61.300 0.499 0.000 1.214 15 I CB -0.221 38.031 38.000 0.419 0.000 1.018 15 I HN -0.112 nan 8.210 nan 0.000 0.439 16 N N 2.051 120.893 118.700 0.236 0.000 2.407 16 N HA 0.406 5.144 4.740 -0.003 0.000 0.250 16 N C 0.370 175.960 175.510 0.133 0.000 1.236 16 N CA 1.920 55.072 53.050 0.171 0.000 0.879 16 N CB 0.482 39.008 38.487 0.064 0.000 1.088 16 N HN 0.688 nan 8.380 nan 0.000 0.450 17 G N 1.325 110.214 108.800 0.149 0.000 2.337 17 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.197 17 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.197 17 G C -1.193 173.712 174.900 0.008 0.000 1.238 17 G CA -0.528 44.591 45.100 0.032 0.000 1.119 17 G HN 0.757 nan 8.290 nan 0.000 0.514 18 E N -0.504 119.605 120.200 -0.152 0.000 2.283 18 E HA 0.562 4.910 4.350 -0.003 0.000 0.278 18 E C -0.955 175.438 176.600 -0.344 0.000 1.027 18 E CA -0.666 55.635 56.400 -0.164 0.000 0.843 18 E CB 0.709 30.318 29.700 -0.152 0.000 1.062 18 E HN 0.457 nan 8.360 nan 0.000 0.401 19 W N 2.911 124.109 121.300 -0.171 0.000 3.062 19 W HA 0.477 5.136 4.660 -0.002 0.000 0.336 19 W C -1.290 175.034 176.519 -0.325 0.000 1.224 19 W CA -0.627 56.664 57.345 -0.090 0.000 1.159 19 W CB 1.262 30.686 29.460 -0.061 0.000 1.454 19 W HN 0.365 nan 8.180 nan 0.000 0.569 20 F N 0.897 120.971 119.950 0.208 0.000 2.551 20 F HA 0.513 5.038 4.527 -0.004 0.000 0.316 20 F C 0.384 176.221 175.800 0.062 0.000 1.089 20 F CA -1.043 57.002 58.000 0.074 0.000 0.915 20 F CB 1.868 40.914 39.000 0.076 0.000 1.186 20 F HN -0.039 nan 8.300 nan 0.000 0.456 21 S N 3.195 119.009 115.700 0.191 0.000 2.523 21 S HA 0.367 4.834 4.470 -0.003 0.000 0.275 21 S C 0.656 175.405 174.600 0.249 0.000 1.281 21 S CA -0.389 57.953 58.200 0.237 0.000 1.050 21 S CB 0.660 64.024 63.200 0.273 0.000 0.937 21 S HN 0.388 nan 8.310 nan 0.000 0.492 22 I N 1.688 122.385 120.570 0.211 0.000 3.534 22 I HA 0.325 4.493 4.170 -0.003 0.000 0.251 22 I C 0.243 176.392 176.117 0.054 0.000 1.136 22 I CA 0.776 62.142 61.300 0.109 0.000 1.475 22 I CB -0.628 37.417 38.000 0.076 0.000 1.526 22 I HN 0.416 nan 8.210 nan 0.000 0.454 23 L N 1.712 122.912 121.223 -0.039 0.000 2.346 23 L HA 0.569 4.907 4.340 -0.003 0.000 0.274 23 L C -1.212 175.672 176.870 0.024 0.000 1.007 23 L CA -0.706 54.116 54.840 -0.031 0.000 0.818 23 L CB 2.812 44.811 42.059 -0.099 0.000 1.284 23 L HN -0.018 nan 8.230 nan 0.000 0.424 24 L N 2.620 123.933 121.223 0.149 0.000 2.436 24 L HA 0.906 5.244 4.340 -0.003 0.000 0.268 24 L C -1.016 175.969 176.870 0.191 0.000 0.974 24 L CA -0.154 54.786 54.840 0.166 0.000 0.826 24 L CB 1.835 43.972 42.059 0.129 0.000 1.291 24 L HN 0.715 nan 8.230 nan 0.000 0.406 25 A N 2.896 125.834 122.820 0.197 0.000 2.520 25 A HA 0.905 5.223 4.320 -0.003 0.000 0.298 25 A C -1.234 176.406 177.584 0.094 0.000 1.051 25 A CA -0.288 51.839 52.037 0.150 0.000 0.690 25 A CB 1.928 21.031 19.000 0.173 0.000 1.281 25 A HN 0.751 nan 8.150 nan 0.000 0.402 26 S N -0.138 115.597 115.700 0.058 0.000 2.547 26 S HA 0.488 4.956 4.470 -0.003 0.000 0.270 26 S C -0.666 173.957 174.600 0.038 0.000 1.150 26 S CA 0.117 58.350 58.200 0.056 0.000 0.850 26 S CB 1.357 64.559 63.200 0.003 0.000 1.118 26 S HN 0.908 nan 8.310 nan 0.000 0.461 27 D N 1.871 122.314 120.400 0.071 0.000 2.349 27 D HA 0.091 4.729 4.640 -0.003 0.000 0.224 27 D C 0.299 176.608 176.300 0.015 0.000 1.029 27 D CA 0.327 54.360 54.000 0.056 0.000 0.879 27 D CB -0.014 40.840 40.800 0.090 0.000 0.906 27 D HN 0.360 nan 8.370 nan 0.000 0.528 28 K N 0.709 121.069 120.400 -0.067 0.000 2.592 28 K HA 0.250 4.568 4.320 -0.003 0.000 0.212 28 K C 0.769 177.239 176.600 -0.218 0.000 1.013 28 K CA -0.649 55.529 56.287 -0.182 0.000 1.034 28 K CB 0.715 32.992 32.500 -0.372 0.000 1.292 28 K HN -0.209 nan 8.250 nan 0.000 0.521 29 R N 2.008 122.438 120.500 -0.116 0.000 2.127 29 R HA -0.161 4.177 4.340 -0.003 0.000 0.238 29 R C 1.401 177.637 176.300 -0.107 0.000 1.134 29 R CA 2.167 58.215 56.100 -0.086 0.000 0.975 29 R CB 0.163 30.439 30.300 -0.041 0.000 0.865 29 R HN 0.723 nan 8.270 nan 0.000 0.447 30 E N 0.282 120.408 120.200 -0.122 0.000 2.219 30 E HA -0.222 4.126 4.350 -0.003 0.000 0.198 30 E C 1.080 177.596 176.600 -0.141 0.000 0.998 30 E CA 0.993 57.328 56.400 -0.108 0.000 0.818 30 E CB -0.074 29.565 29.700 -0.101 0.000 0.741 30 E HN 0.141 nan 8.360 nan 0.000 0.477 31 K N 0.995 121.244 120.400 -0.252 0.000 2.365 31 K HA -0.011 4.306 4.320 -0.003 0.000 0.199 31 K C 2.126 178.634 176.600 -0.154 0.000 1.045 31 K CA 0.984 57.105 56.287 -0.277 0.000 0.962 31 K CB -0.063 32.069 32.500 -0.613 0.000 0.759 31 K HN 0.572 nan 8.250 nan 0.000 0.469 32 I N -2.728 117.774 120.570 -0.112 0.000 4.082 32 I HA 0.217 4.385 4.170 -0.003 0.000 0.337 32 I C 0.170 176.277 176.117 -0.017 0.000 1.352 32 I CA -0.492 60.776 61.300 -0.053 0.000 1.097 32 I CB 0.254 38.241 38.000 -0.022 0.000 1.048 32 I HN -0.195 nan 8.210 nan 0.000 0.393 33 E N 2.485 122.674 120.200 -0.018 0.000 2.397 33 E HA 0.172 4.520 4.350 -0.003 0.000 0.254 33 E C -0.283 176.335 176.600 0.029 0.000 1.231 33 E CA -0.485 55.924 56.400 0.014 0.000 0.954 33 E CB 0.563 30.271 29.700 0.013 0.000 1.024 33 E HN 0.287 nan 8.360 nan 0.000 0.481 34 E N 0.847 121.081 120.200 0.057 0.000 2.452 34 E HA -0.119 4.229 4.350 -0.003 0.000 0.261 34 E C -0.279 176.395 176.600 0.122 0.000 0.987 34 E CA 0.481 56.904 56.400 0.038 0.000 0.926 34 E CB 0.111 29.860 29.700 0.081 0.000 0.934 34 E HN 0.545 nan 8.360 nan 0.000 0.452 35 H N -0.934 118.137 119.070 0.002 0.000 3.641 35 H HA -0.140 4.414 4.556 -0.004 0.000 0.193 35 H C 0.627 175.935 175.328 -0.034 0.000 1.013 35 H CA 0.686 56.727 56.048 -0.012 0.000 1.212 35 H CB -1.565 28.191 29.762 -0.011 0.000 1.089 35 H HN 0.655 nan 8.280 nan 0.000 0.339 36 G N 0.597 109.414 108.800 0.029 0.000 2.467 36 G HA2 0.296 4.254 3.960 -0.003 0.000 0.257 36 G HA3 0.296 4.254 3.960 -0.003 0.000 0.257 36 G C 1.073 175.946 174.900 -0.045 0.000 1.227 36 G CA 0.268 45.352 45.100 -0.025 0.000 0.835 36 G HN 0.319 nan 8.290 nan 0.000 0.556 37 S N 1.599 117.272 115.700 -0.046 0.000 2.419 37 S HA -0.109 4.359 4.470 -0.003 0.000 0.233 37 S C 1.692 176.317 174.600 0.040 0.000 1.016 37 S CA 0.864 59.051 58.200 -0.022 0.000 0.974 37 S CB -0.073 63.066 63.200 -0.102 0.000 0.786 37 S HN 0.367 nan 8.310 nan 0.000 0.492 38 M N 0.729 120.316 119.600 -0.021 0.000 2.419 38 M HA 0.309 4.787 4.480 -0.003 0.000 0.252 38 M C 0.843 177.033 176.300 -0.184 0.000 1.143 38 M CA 0.125 55.382 55.300 -0.071 0.000 0.985 38 M CB -0.642 31.965 32.600 0.013 0.000 1.489 38 M HN 0.288 nan 8.290 nan 0.000 0.484 39 R N 2.404 122.781 120.500 -0.204 0.000 3.701 39 R HA 0.318 4.655 4.340 -0.003 0.000 0.210 39 R C -0.769 175.112 176.300 -0.699 0.000 1.598 39 R CA -0.050 55.876 56.100 -0.289 0.000 1.427 39 R CB -0.275 29.942 30.300 -0.138 0.000 1.339 39 R HN 0.135 nan 8.270 nan 0.000 0.720 40 V N -0.327 119.107 119.914 -0.801 0.000 2.864 40 V HA 0.697 4.815 4.120 -0.003 0.000 0.314 40 V C -1.032 174.586 176.094 -0.794 0.000 1.073 40 V CA -1.104 60.612 62.300 -0.974 0.000 0.956 40 V CB 1.893 33.176 31.823 -0.900 0.000 1.023 40 V HN 0.201 nan 8.190 nan 0.000 0.435 41 F N 2.380 122.397 119.950 0.110 0.000 2.496 41 F HA 0.649 5.174 4.527 -0.003 0.000 0.341 41 F C 0.110 175.943 175.800 0.056 0.000 1.134 41 F CA -0.993 57.061 58.000 0.090 0.000 0.968 41 F CB 1.547 40.580 39.000 0.056 0.000 1.205 41 F HN 0.555 nan 8.300 nan 0.000 0.436 42 V N 3.253 123.149 119.914 -0.031 0.000 2.811 42 V HA 0.176 4.294 4.120 -0.003 0.000 0.302 42 V C 0.630 176.491 176.094 -0.389 0.000 1.063 42 V CA 0.598 62.597 62.300 -0.502 0.000 1.088 42 V CB 1.718 32.965 31.823 -0.959 0.000 0.982 42 V HN 1.009 nan 8.190 nan 0.000 0.485 43 E N 3.515 123.418 120.200 -0.494 0.000 2.354 43 E HA 0.206 4.554 4.350 -0.003 0.000 0.203 43 E C 0.141 176.564 176.600 -0.294 0.000 0.841 43 E CA 0.074 56.242 56.400 -0.387 0.000 1.046 43 E CB 0.316 29.826 29.700 -0.317 0.000 1.040 43 E HN 0.949 nan 8.360 nan 0.000 0.504 44 H N -1.554 117.304 119.070 -0.353 0.000 3.016 44 H HA 0.487 5.041 4.556 -0.004 0.000 0.362 44 H C -1.148 173.947 175.328 -0.389 0.000 1.233 44 H CA -1.071 54.813 56.048 -0.273 0.000 1.124 44 H CB 1.204 30.785 29.762 -0.301 0.000 1.850 44 H HN -0.060 nan 8.280 nan 0.000 0.549 45 I N 2.433 123.013 120.570 0.017 0.000 2.439 45 I HA 0.220 4.388 4.170 -0.003 0.000 0.285 45 I C -0.721 175.400 176.117 0.007 0.000 1.021 45 I CA -0.458 60.696 61.300 -0.243 0.000 1.091 45 I CB 1.788 39.629 38.000 -0.266 0.000 1.242 45 I HN 0.538 nan 8.210 nan 0.000 0.439 46 H N 4.919 123.921 119.070 -0.114 0.000 2.488 46 H HA 0.431 4.985 4.556 -0.003 0.000 0.322 46 H C -0.667 174.616 175.328 -0.074 0.000 1.078 46 H CA -1.063 54.924 56.048 -0.102 0.000 1.260 46 H CB 2.133 31.819 29.762 -0.126 0.000 1.425 46 H HN 0.243 nan 8.280 nan 0.000 0.471 47 V N 5.786 125.751 119.914 0.084 0.000 2.432 47 V HA 0.090 4.208 4.120 -0.003 0.000 0.271 47 V C -0.120 176.012 176.094 0.064 0.000 1.046 47 V CA -0.324 62.016 62.300 0.066 0.000 0.945 47 V CB 0.356 32.222 31.823 0.070 0.000 0.992 47 V HN 0.435 nan 8.190 nan 0.000 0.471 48 L N 2.819 124.094 121.223 0.087 0.000 2.260 48 L HA 0.519 4.856 4.340 -0.003 0.000 0.265 48 L C 1.608 178.532 176.870 0.091 0.000 1.015 48 L CA -0.200 54.687 54.840 0.077 0.000 0.826 48 L CB 0.650 42.760 42.059 0.086 0.000 1.373 48 L HN 0.553 nan 8.230 nan 0.000 0.450 49 E N 0.441 120.684 120.200 0.071 0.000 2.085 49 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 49 E C 0.601 177.254 176.600 0.087 0.000 0.994 49 E CA 1.885 58.325 56.400 0.067 0.000 0.801 49 E CB 0.208 29.935 29.700 0.046 0.000 0.743 49 E HN 0.629 nan 8.360 nan 0.000 0.453 50 N N -0.520 118.240 118.700 0.100 0.000 2.197 50 N HA 0.029 4.767 4.740 -0.003 0.000 0.228 50 N C -1.376 174.238 175.510 0.174 0.000 1.212 50 N CA 0.337 53.449 53.050 0.102 0.000 0.883 50 N CB 0.777 39.305 38.487 0.068 0.000 1.107 50 N HN 0.095 nan 8.380 nan 0.000 0.519 51 S N -1.351 114.496 115.700 0.246 0.000 2.636 51 S HA 0.504 4.972 4.470 -0.003 0.000 0.266 51 S C -1.570 173.182 174.600 0.254 0.000 1.147 51 S CA -0.988 57.402 58.200 0.317 0.000 0.815 51 S CB 1.051 64.378 63.200 0.212 0.000 1.119 51 S HN -0.020 nan 8.310 nan 0.000 0.470 52 L N 1.080 122.418 121.223 0.192 0.000 2.356 52 L HA 0.815 5.153 4.340 -0.003 0.000 0.277 52 L C -0.220 176.692 176.870 0.070 0.000 0.996 52 L CA -0.931 53.918 54.840 0.015 0.000 0.822 52 L CB 1.919 43.898 42.059 -0.133 0.000 1.256 52 L HN 1.002 nan 8.230 nan 0.000 0.413 53 A N 3.675 126.479 122.820 -0.027 0.000 2.258 53 A HA 0.771 5.089 4.320 -0.003 0.000 0.316 53 A C -1.087 176.420 177.584 -0.127 0.000 1.279 53 A CA -0.240 51.835 52.037 0.064 0.000 0.876 53 A CB 0.182 19.263 19.000 0.135 0.000 1.170 53 A HN 0.480 nan 8.150 nan 0.000 0.520 54 F N 1.398 121.295 119.950 -0.088 0.000 2.450 54 F HA 0.531 5.056 4.527 -0.003 0.000 0.332 54 F C 0.580 176.052 175.800 -0.547 0.000 1.093 54 F CA -0.349 57.418 58.000 -0.389 0.000 1.003 54 F CB 2.096 40.805 39.000 -0.485 0.000 1.151 54 F HN 0.529 nan 8.300 nan 0.000 0.474 55 K N 3.445 123.311 120.400 -0.890 0.000 2.274 55 K HA 0.610 4.927 4.320 -0.003 0.000 0.262 55 K C -1.797 174.159 176.600 -1.074 0.000 0.961 55 K CA -0.299 55.327 56.287 -1.102 0.000 0.833 55 K CB 0.867 32.514 32.500 -1.423 0.000 1.102 55 K HN 0.519 nan 8.250 nan 0.000 0.436 56 F N 1.342 120.865 119.950 -0.712 0.000 2.579 56 F HA 0.389 4.914 4.527 -0.003 0.000 0.324 56 F C 0.074 175.494 175.800 -0.632 0.000 1.058 56 F CA -0.754 56.922 58.000 -0.541 0.000 0.944 56 F CB 1.618 40.327 39.000 -0.485 0.000 1.245 56 F HN 0.572 nan 8.300 nan 0.000 0.477 57 H N -0.974 118.092 119.070 -0.007 0.000 2.616 57 H HA 0.677 5.231 4.556 -0.003 0.000 0.353 57 H C -0.541 174.782 175.328 -0.008 0.000 1.170 57 H CA -0.574 55.492 56.048 0.030 0.000 1.212 57 H CB 2.123 31.962 29.762 0.128 0.000 1.653 57 H HN 0.534 nan 8.280 nan 0.000 0.537 58 T N 0.551 115.183 114.554 0.131 0.000 2.868 58 T HA 0.403 4.751 4.350 -0.003 0.000 0.306 58 T C -1.417 173.361 174.700 0.131 0.000 1.224 58 T CA -0.730 61.362 62.100 -0.013 0.000 1.012 58 T CB 0.921 69.693 68.868 -0.160 0.000 1.221 58 T HN 0.281 nan 8.240 nan 0.000 0.499 59 V N 4.324 124.313 119.914 0.125 0.000 2.407 59 V HA 0.543 4.661 4.120 -0.003 0.000 0.278 59 V C -0.160 175.913 176.094 -0.034 0.000 1.037 59 V CA -0.514 61.824 62.300 0.062 0.000 0.900 59 V CB 0.979 32.837 31.823 0.058 0.000 0.983 59 V HN 0.670 nan 8.190 nan 0.000 0.459 60 I N 4.118 124.684 120.570 -0.007 0.000 2.411 60 I HA 0.402 4.570 4.170 -0.003 0.000 0.284 60 I C -0.225 175.905 176.117 0.022 0.000 1.012 60 I CA -0.497 60.802 61.300 -0.002 0.000 1.119 60 I CB 1.504 39.522 38.000 0.030 0.000 1.261 60 I HN 0.599 nan 8.210 nan 0.000 0.448 61 D N 5.370 125.800 120.400 0.049 0.000 2.708 61 D HA -0.200 4.437 4.640 -0.003 0.000 0.236 61 D C 1.131 177.464 176.300 0.054 0.000 1.146 61 D CA 1.690 55.753 54.000 0.106 0.000 0.662 61 D CB -1.012 39.844 40.800 0.094 0.000 1.059 61 D HN 1.136 nan 8.370 nan 0.000 0.428 62 G N -0.702 108.107 108.800 0.015 0.000 2.199 62 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.254 62 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.254 62 G C -0.018 174.890 174.900 0.012 0.000 0.982 62 G CA 0.452 45.560 45.100 0.013 0.000 0.632 62 G HN 0.517 nan 8.290 nan 0.000 0.529 63 E N -0.237 119.975 120.200 0.020 0.000 2.183 63 E HA 0.540 4.888 4.350 -0.003 0.000 0.271 63 E C -0.035 176.589 176.600 0.041 0.000 0.919 63 E CA -0.823 55.592 56.400 0.026 0.000 0.781 63 E CB 1.700 31.419 29.700 0.031 0.000 1.140 63 E HN 0.189 nan 8.360 nan 0.000 0.402 64 c N 1.988 120.613 118.600 0.042 0.000 2.644 64 c HA 0.405 4.973 4.570 -0.003 0.000 0.417 64 c C 0.669 174.829 174.090 0.117 0.000 1.304 64 c CA -0.009 56.367 56.329 0.078 0.000 2.035 64 c CB -0.044 42.475 42.510 0.017 0.000 2.673 64 c HN 0.602 nan 8.230 nan 0.000 0.602 65 S N 1.204 117.002 115.700 0.164 0.000 2.546 65 S HA 0.409 4.877 4.470 -0.003 0.000 0.274 65 S C -1.102 173.555 174.600 0.095 0.000 1.121 65 S CA -0.582 57.693 58.200 0.125 0.000 0.887 65 S CB 1.052 64.295 63.200 0.072 0.000 1.094 65 S HN 0.811 nan 8.310 nan 0.000 0.474 66 E N 1.945 122.142 120.200 -0.005 0.000 2.283 66 E HA 0.565 4.912 4.350 -0.003 0.000 0.271 66 E C -0.883 175.600 176.600 -0.196 0.000 1.031 66 E CA -0.461 55.784 56.400 -0.257 0.000 0.868 66 E CB 1.337 30.891 29.700 -0.242 0.000 1.094 66 E HN 0.469 nan 8.360 nan 0.000 0.401 67 I N 2.245 122.595 120.570 -0.367 0.000 2.534 67 I HA 0.301 4.469 4.170 -0.003 0.000 0.288 67 I C -1.178 174.726 176.117 -0.355 0.000 1.077 67 I CA -0.580 60.595 61.300 -0.210 0.000 1.051 67 I CB 1.123 39.001 38.000 -0.203 0.000 1.234 67 I HN 0.359 nan 8.210 nan 0.000 0.425 68 F N 6.426 126.355 119.950 -0.035 0.000 2.444 68 F HA 0.665 5.190 4.527 -0.004 0.000 0.342 68 F C -0.290 175.527 175.800 0.028 0.000 1.121 68 F CA -0.532 57.456 58.000 -0.019 0.000 0.997 68 F CB 1.485 40.475 39.000 -0.017 0.000 1.130 68 F HN 0.090 nan 8.300 nan 0.000 0.454 69 L N 3.611 124.969 121.223 0.225 0.000 2.388 69 L HA 0.767 5.104 4.340 -0.003 0.000 0.264 69 L C -1.167 175.857 176.870 0.257 0.000 0.998 69 L CA -1.180 53.773 54.840 0.187 0.000 0.817 69 L CB 2.458 44.567 42.059 0.083 0.000 1.338 69 L HN 0.216 nan 8.230 nan 0.000 0.414 70 V N 1.512 121.556 119.914 0.218 0.000 2.487 70 V HA 0.679 4.797 4.120 -0.003 0.000 0.298 70 V C -0.107 176.128 176.094 0.235 0.000 1.028 70 V CA -0.538 61.904 62.300 0.236 0.000 0.860 70 V CB 1.696 33.624 31.823 0.174 0.000 0.991 70 V HN 0.823 nan 8.190 nan 0.000 0.427 71 A N 3.829 126.842 122.820 0.322 0.000 2.288 71 A HA 0.717 5.035 4.320 -0.003 0.000 0.320 71 A C -0.496 177.286 177.584 0.331 0.000 1.217 71 A CA -0.641 51.583 52.037 0.310 0.000 0.840 71 A CB 0.443 19.737 19.000 0.489 0.000 1.179 71 A HN 0.765 nan 8.150 nan 0.000 0.504 72 D N 2.158 122.690 120.400 0.221 0.000 2.193 72 D HA 0.223 4.861 4.640 -0.003 0.000 0.249 72 D C -0.268 176.081 176.300 0.082 0.000 1.034 72 D CA -0.225 53.882 54.000 0.178 0.000 0.902 72 D CB 1.288 42.148 40.800 0.099 0.000 1.182 72 D HN 0.451 nan 8.370 nan 0.000 0.436 73 K N 0.729 121.097 120.400 -0.053 0.000 2.485 73 K HA 0.090 4.408 4.320 -0.003 0.000 0.277 73 K C 0.890 177.379 176.600 -0.185 0.000 0.990 73 K CA 0.237 56.308 56.287 -0.360 0.000 0.994 73 K CB 0.471 32.800 32.500 -0.285 0.000 0.906 73 K HN 0.511 nan 8.250 nan 0.000 0.488 74 T N -1.225 113.200 114.554 -0.214 0.000 2.892 74 T HA 0.158 4.505 4.350 -0.003 0.000 0.280 74 T C 0.891 175.539 174.700 -0.086 0.000 1.004 74 T CA -0.741 61.303 62.100 -0.093 0.000 0.950 74 T CB 0.741 69.577 68.868 -0.054 0.000 1.309 74 T HN 0.547 nan 8.240 nan 0.000 0.592 75 E N 0.041 120.214 120.200 -0.045 0.000 2.502 75 E HA 0.076 4.424 4.350 -0.003 0.000 0.194 75 E C -0.419 176.157 176.600 -0.040 0.000 1.062 75 E CA 0.274 56.651 56.400 -0.037 0.000 0.867 75 E CB 0.049 29.738 29.700 -0.019 0.000 0.888 75 E HN 0.344 nan 8.360 nan 0.000 0.510 76 K N 0.879 121.249 120.400 -0.051 0.000 2.240 76 K HA 0.396 4.714 4.320 -0.003 0.000 0.271 76 K C -0.564 175.997 176.600 -0.064 0.000 1.018 76 K CA -0.366 55.897 56.287 -0.040 0.000 0.874 76 K CB 1.720 34.207 32.500 -0.021 0.000 1.098 76 K HN -0.037 nan 8.250 nan 0.000 0.458 77 A N 1.996 124.790 122.820 -0.044 0.000 2.546 77 A HA 0.412 4.730 4.320 -0.003 0.000 0.243 77 A C 1.423 178.986 177.584 -0.035 0.000 1.063 77 A CA 0.885 52.895 52.037 -0.045 0.000 0.757 77 A CB -0.820 18.172 19.000 -0.014 0.000 0.991 77 A HN 1.026 nan 8.150 nan 0.000 0.503 78 G N 1.160 109.929 108.800 -0.052 0.000 2.205 78 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.261 78 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.261 78 G C 0.185 175.102 174.900 0.028 0.000 0.980 78 G CA 0.706 45.824 45.100 0.030 0.000 0.632 78 G HN 1.077 nan 8.290 nan 0.000 0.533 79 E N -0.205 119.925 120.200 -0.117 0.000 2.191 79 E HA 0.670 5.018 4.350 -0.003 0.000 0.278 79 E C -0.739 175.634 176.600 -0.379 0.000 0.972 79 E CA -0.908 55.421 56.400 -0.118 0.000 0.804 79 E CB 0.683 30.346 29.700 -0.062 0.000 1.110 79 E HN 0.273 nan 8.360 nan 0.000 0.394 80 Y N 0.768 120.809 120.300 -0.431 0.000 2.562 80 Y HA 0.415 4.963 4.550 -0.003 0.000 0.343 80 Y C -0.002 175.566 175.900 -0.553 0.000 1.025 80 Y CA -0.704 57.074 58.100 -0.537 0.000 1.082 80 Y CB 2.265 40.218 38.460 -0.846 0.000 1.264 80 Y HN 0.508 nan 8.280 nan 0.000 0.478 81 S N 0.733 116.328 115.700 -0.176 0.000 2.548 81 S HA 0.870 5.338 4.470 -0.003 0.000 0.286 81 S C -1.582 172.893 174.600 -0.208 0.000 1.098 81 S CA -0.762 57.286 58.200 -0.254 0.000 0.930 81 S CB 1.837 64.925 63.200 -0.187 0.000 1.070 81 S HN 0.744 nan 8.310 nan 0.000 0.480 82 V N 3.208 122.915 119.914 -0.344 0.000 2.969 82 V HA 0.513 4.631 4.120 -0.003 0.000 0.304 82 V C -1.522 174.406 176.094 -0.275 0.000 1.192 82 V CA -0.939 61.255 62.300 -0.176 0.000 0.962 82 V CB 2.202 34.029 31.823 0.006 0.000 1.045 82 V HN 1.089 nan 8.190 nan 0.000 0.428 83 M N 6.692 126.222 119.600 -0.116 0.000 2.120 83 M HA 0.483 4.961 4.480 -0.003 0.000 0.354 83 M C -1.403 174.945 176.300 0.081 0.000 1.287 83 M CA -0.133 55.150 55.300 -0.027 0.000 1.103 83 M CB 0.829 33.467 32.600 0.063 0.000 1.623 83 M HN 0.725 nan 8.290 nan 0.000 0.471 84 Y N 2.941 123.188 120.300 -0.089 0.000 2.262 84 Y HA 0.135 4.683 4.550 -0.004 0.000 0.317 84 Y C -0.513 175.344 175.900 -0.071 0.000 1.230 84 Y CA -1.075 56.973 58.100 -0.088 0.000 1.166 84 Y CB 0.758 39.131 38.460 -0.145 0.000 1.254 84 Y HN 0.823 nan 8.280 nan 0.000 0.405 85 D N 3.978 124.023 120.400 -0.592 0.000 2.689 85 D HA 0.042 4.680 4.640 -0.003 0.000 0.237 85 D C 0.372 176.580 176.300 -0.153 0.000 1.148 85 D CA 2.932 56.691 54.000 -0.402 0.000 0.656 85 D CB -0.963 39.531 40.800 -0.510 0.000 1.050 85 D HN 1.697 nan 8.370 nan 0.000 0.426 86 G N -0.897 107.856 108.800 -0.078 0.000 2.384 86 G HA2 0.027 3.985 3.960 -0.003 0.000 0.204 86 G HA3 0.027 3.985 3.960 -0.003 0.000 0.204 86 G C -0.903 174.036 174.900 0.065 0.000 1.237 86 G CA -0.426 44.682 45.100 0.013 0.000 1.060 86 G HN 0.655 nan 8.290 nan 0.000 0.514 87 F N 2.662 122.585 119.950 -0.046 0.000 2.426 87 F HA 0.677 5.204 4.527 0.000 0.000 0.348 87 F C -0.063 175.710 175.800 -0.045 0.000 1.124 87 F CA -0.986 56.998 58.000 -0.027 0.000 1.008 87 F CB 1.280 40.266 39.000 -0.023 0.000 1.139 87 F HN 0.484 nan 8.300 nan 0.000 0.452 88 N N 3.255 121.660 118.700 -0.491 0.000 2.314 88 N HA 0.410 5.148 4.740 -0.003 0.000 0.304 88 N C -1.009 174.317 175.510 -0.306 0.000 1.073 88 N CA -0.443 52.444 53.050 -0.271 0.000 0.822 88 N CB 2.182 40.575 38.487 -0.156 0.000 1.280 88 N HN 0.616 nan 8.380 nan 0.000 0.489 89 T N -1.445 113.059 114.554 -0.083 0.000 2.908 89 T HA 0.826 5.174 4.350 -0.003 0.000 0.290 89 T C -0.503 174.253 174.700 0.092 0.000 1.034 89 T CA -0.731 61.341 62.100 -0.046 0.000 1.010 89 T CB 1.071 69.964 68.868 0.041 0.000 1.068 89 T HN 0.459 nan 8.240 nan 0.000 0.481 90 F N -1.174 118.830 119.950 0.090 0.000 2.686 90 F HA 0.831 5.356 4.527 -0.003 0.000 0.311 90 F C -0.686 175.275 175.800 0.269 0.000 1.128 90 F CA -1.043 57.045 58.000 0.146 0.000 0.946 90 F CB 1.431 40.479 39.000 0.081 0.000 1.336 90 F HN 0.904 nan 8.300 nan 0.000 0.457 91 T N -0.691 114.209 114.554 0.575 0.000 2.901 91 T HA 0.736 5.084 4.350 -0.003 0.000 0.293 91 T C -0.969 173.980 174.700 0.415 0.000 1.084 91 T CA -0.846 61.522 62.100 0.447 0.000 1.008 91 T CB 1.960 70.982 68.868 0.256 0.000 1.170 91 T HN 0.749 nan 8.240 nan 0.000 0.509 92 I N 2.269 122.959 120.570 0.199 0.000 2.315 92 I HA 0.258 4.426 4.170 -0.003 0.000 0.291 92 I C 1.051 177.136 176.117 -0.054 0.000 1.006 92 I CA -0.794 60.427 61.300 -0.132 0.000 1.265 92 I CB 1.154 39.026 38.000 -0.212 0.000 1.387 92 I HN 0.583 nan 8.210 nan 0.000 0.475 93 L N 5.399 126.575 121.223 -0.077 0.000 2.084 93 L HA 0.171 4.509 4.340 -0.003 0.000 0.202 93 L C 0.571 177.430 176.870 -0.020 0.000 1.074 93 L CA 0.960 55.793 54.840 -0.012 0.000 0.757 93 L CB -0.204 41.866 42.059 0.019 0.000 0.918 93 L HN 0.531 nan 8.230 nan 0.000 0.444 94 K N -0.639 119.736 120.400 -0.042 0.000 2.527 94 K HA 0.529 4.847 4.320 -0.003 0.000 0.260 94 K C -1.143 175.442 176.600 -0.025 0.000 0.937 94 K CA -0.350 55.945 56.287 0.014 0.000 0.826 94 K CB 2.873 35.445 32.500 0.120 0.000 1.359 94 K HN -0.212 nan 8.250 nan 0.000 0.434 95 T N 0.170 114.649 114.554 -0.125 0.000 2.886 95 T HA 0.154 4.502 4.350 -0.003 0.000 0.330 95 T C -1.333 172.964 174.700 -0.672 0.000 1.488 95 T CA -0.549 61.303 62.100 -0.414 0.000 1.054 95 T CB 1.166 69.749 68.868 -0.475 0.000 1.348 95 T HN 0.754 nan 8.240 nan 0.000 0.489 96 D N 1.723 121.530 120.400 -0.987 0.000 2.440 96 D HA 0.128 4.766 4.640 -0.003 0.000 0.216 96 D C 0.692 176.792 176.300 -0.335 0.000 1.150 96 D CA -0.123 53.500 54.000 -0.629 0.000 0.832 96 D CB -0.291 40.218 40.800 -0.486 0.000 0.992 96 D HN 0.658 nan 8.370 nan 0.000 0.502 97 Y N 0.700 120.948 120.300 -0.087 0.000 2.884 97 Y HA -0.358 4.190 4.550 -0.004 0.000 0.483 97 Y C 1.355 177.273 175.900 0.029 0.000 1.209 97 Y CA 1.544 59.684 58.100 0.067 0.000 2.681 97 Y CB -1.764 36.715 38.460 0.032 0.000 0.894 97 Y HN 0.387 nan 8.280 nan 0.000 0.529 98 D N -0.852 119.596 120.400 0.081 0.000 2.395 98 D HA 0.160 4.798 4.640 -0.003 0.000 0.213 98 D C 0.922 177.200 176.300 -0.036 0.000 1.110 98 D CA 0.704 54.694 54.000 -0.016 0.000 0.835 98 D CB -0.128 40.672 40.800 0.001 0.000 0.965 98 D HN 0.587 nan 8.370 nan 0.000 0.505 99 N N -0.762 117.939 118.700 0.002 0.000 2.631 99 N HA 0.048 4.786 4.740 -0.003 0.000 0.255 99 N C -0.431 175.269 175.510 0.317 0.000 1.037 99 N CA 0.243 53.360 53.050 0.112 0.000 0.919 99 N CB 0.977 39.563 38.487 0.165 0.000 1.708 99 N HN 0.242 nan 8.380 nan 0.000 0.530 100 Y N 0.108 120.598 120.300 0.317 0.000 2.581 100 Y HA 0.807 5.355 4.550 -0.004 0.000 0.345 100 Y C -1.087 174.924 175.900 0.184 0.000 1.036 100 Y CA -1.201 57.079 58.100 0.301 0.000 1.042 100 Y CB 1.549 40.081 38.460 0.121 0.000 1.289 100 Y HN -0.112 nan 8.280 nan 0.000 0.471 101 I N 3.092 123.727 120.570 0.107 0.000 2.752 101 I HA 0.536 4.704 4.170 -0.003 0.000 0.295 101 I C -1.818 174.146 176.117 -0.253 0.000 1.219 101 I CA -1.311 59.846 61.300 -0.240 0.000 1.030 101 I CB 2.064 39.646 38.000 -0.697 0.000 1.259 101 I HN 0.827 nan 8.210 nan 0.000 0.423 102 M N 6.976 126.417 119.600 -0.265 0.000 2.190 102 M HA 0.458 4.936 4.480 -0.003 0.000 0.312 102 M C -1.525 174.596 176.300 -0.298 0.000 0.990 102 M CA -0.365 54.852 55.300 -0.139 0.000 0.927 102 M CB 1.759 34.427 32.600 0.114 0.000 1.571 102 M HN 0.336 nan 8.290 nan 0.000 0.427 103 F N 1.342 121.193 119.950 -0.165 0.000 2.507 103 F HA 0.460 4.984 4.527 -0.004 0.000 0.327 103 F C 0.299 176.098 175.800 -0.001 0.000 1.068 103 F CA -0.503 57.423 58.000 -0.123 0.000 0.965 103 F CB 1.243 40.032 39.000 -0.351 0.000 1.192 103 F HN 0.460 nan 8.300 nan 0.000 0.476 104 H N 4.239 123.410 119.070 0.168 0.000 2.658 104 H HA 0.541 5.094 4.556 -0.005 0.000 0.337 104 H C -1.875 173.539 175.328 0.145 0.000 1.009 104 H CA -0.609 55.474 56.048 0.059 0.000 1.231 104 H CB 1.758 31.481 29.762 -0.065 0.000 1.508 104 H HN 0.738 nan 8.280 nan 0.000 0.517 105 L N 6.254 127.268 121.223 -0.349 0.000 2.370 105 L HA 0.580 4.918 4.340 -0.003 0.000 0.266 105 L C -1.383 175.286 176.870 -0.335 0.000 1.002 105 L CA -0.791 53.951 54.840 -0.163 0.000 0.818 105 L CB 1.834 43.821 42.059 -0.121 0.000 1.325 105 L HN 0.589 nan 8.230 nan 0.000 0.418 106 I N 4.257 124.719 120.570 -0.180 0.000 2.418 106 I HA 0.361 4.529 4.170 -0.003 0.000 0.287 106 I C -0.648 175.315 176.117 -0.257 0.000 1.008 106 I CA -0.471 60.707 61.300 -0.203 0.000 1.104 106 I CB 1.663 39.640 38.000 -0.038 0.000 1.264 106 I HN 0.601 nan 8.210 nan 0.000 0.438 107 N N 6.147 124.524 118.700 -0.537 0.000 2.443 107 N HA 0.228 4.966 4.740 -0.003 0.000 0.295 107 N C -1.192 174.109 175.510 -0.348 0.000 1.076 107 N CA -0.170 52.550 53.050 -0.549 0.000 0.919 107 N CB 2.028 39.839 38.487 -1.126 0.000 1.176 107 N HN 0.565 nan 8.380 nan 0.000 0.487 108 E N 3.295 123.426 120.200 -0.114 0.000 2.234 108 E HA 0.310 4.658 4.350 -0.003 0.000 0.266 108 E C -1.645 174.965 176.600 0.018 0.000 0.877 108 E CA -0.441 55.947 56.400 -0.020 0.000 0.758 108 E CB 1.283 31.013 29.700 0.049 0.000 1.170 108 E HN 0.609 nan 8.360 nan 0.000 0.415 109 K N 3.675 124.090 120.400 0.024 0.000 2.550 109 K HA 0.173 4.491 4.320 -0.003 0.000 0.252 109 K C -1.134 175.485 176.600 0.032 0.000 0.943 109 K CA -0.371 55.936 56.287 0.034 0.000 0.806 109 K CB 0.914 33.438 32.500 0.040 0.000 1.289 109 K HN 0.496 nan 8.250 nan 0.000 0.435 110 D N 2.898 123.310 120.400 0.020 0.000 2.837 110 D HA -0.177 4.461 4.640 -0.003 0.000 0.230 110 D C 0.641 176.949 176.300 0.014 0.000 1.152 110 D CA 2.323 56.332 54.000 0.014 0.000 0.736 110 D CB -1.002 39.808 40.800 0.017 0.000 1.084 110 D HN 1.041 nan 8.370 nan 0.000 0.429 111 G N -1.078 107.728 108.800 0.010 0.000 2.175 111 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.265 111 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.265 111 G C 0.354 175.266 174.900 0.019 0.000 0.979 111 G CA 0.947 46.052 45.100 0.008 0.000 0.663 111 G HN 0.481 nan 8.290 nan 0.000 0.533 112 K N -0.003 120.417 120.400 0.032 0.000 2.118 112 K HA 0.760 5.077 4.320 -0.003 0.000 0.254 112 K C -0.114 176.519 176.600 0.055 0.000 0.961 112 K CA -0.261 56.057 56.287 0.051 0.000 0.876 112 K CB 1.820 34.361 32.500 0.070 0.000 1.077 112 K HN 0.156 nan 8.250 nan 0.000 0.440 113 T N 0.959 115.553 114.554 0.067 0.000 2.906 113 T HA 0.780 5.128 4.350 -0.003 0.000 0.295 113 T C -1.604 173.175 174.700 0.132 0.000 1.075 113 T CA -0.689 61.425 62.100 0.022 0.000 1.005 113 T CB 0.556 69.426 68.868 0.003 0.000 1.136 113 T HN 0.436 nan 8.240 nan 0.000 0.498 114 F N 0.115 120.072 119.950 0.012 0.000 2.686 114 F HA 0.721 5.246 4.527 -0.003 0.000 0.311 114 F C -1.055 174.734 175.800 -0.018 0.000 1.128 114 F CA -1.221 56.781 58.000 0.003 0.000 0.946 114 F CB 1.201 40.197 39.000 -0.007 0.000 1.336 114 F HN 0.452 nan 8.300 nan 0.000 0.457 115 Q N 1.744 121.669 119.800 0.208 0.000 2.222 115 Q HA 0.672 5.010 4.340 -0.003 0.000 0.252 115 Q C -1.704 174.388 176.000 0.153 0.000 0.926 115 Q CA -1.124 54.697 55.803 0.029 0.000 0.899 115 Q CB 2.681 31.445 28.738 0.043 0.000 1.250 115 Q HN 0.711 nan 8.270 nan 0.000 0.441 116 L N 2.248 123.450 121.223 -0.035 0.000 2.385 116 L HA 0.554 4.892 4.340 -0.003 0.000 0.273 116 L C -1.454 175.379 176.870 -0.062 0.000 0.990 116 L CA -0.138 54.719 54.840 0.028 0.000 0.821 116 L CB 1.775 43.860 42.059 0.043 0.000 1.279 116 L HN 0.670 nan 8.230 nan 0.000 0.412 117 M N 3.785 123.415 119.600 0.051 0.000 2.465 117 M HA 0.529 5.007 4.480 -0.003 0.000 0.316 117 M C -1.082 175.407 176.300 0.316 0.000 1.121 117 M CA -0.458 54.934 55.300 0.153 0.000 0.934 117 M CB 2.262 34.920 32.600 0.096 0.000 1.692 117 M HN 0.523 nan 8.290 nan 0.000 0.444 118 E N 2.200 122.552 120.200 0.254 0.000 2.272 118 E HA 0.521 4.869 4.350 -0.003 0.000 0.269 118 E C -1.764 174.673 176.600 -0.272 0.000 0.877 118 E CA -0.910 55.502 56.400 0.019 0.000 0.755 118 E CB 3.194 32.826 29.700 -0.113 0.000 1.192 118 E HN 0.376 nan 8.360 nan 0.000 0.422 119 L N 3.665 124.523 121.223 -0.609 0.000 2.298 119 L HA 0.420 4.758 4.340 -0.003 0.000 0.284 119 L C -1.763 175.085 176.870 -0.037 0.000 1.013 119 L CA -0.458 54.025 54.840 -0.595 0.000 0.824 119 L CB 0.195 41.604 42.059 -1.083 0.000 1.221 119 L HN 0.386 nan 8.230 nan 0.000 0.418 120 Y N 2.964 123.244 120.300 -0.034 0.000 2.457 120 Y HA 0.830 5.378 4.550 -0.003 0.000 0.333 120 Y C 0.795 176.891 175.900 0.326 0.000 1.119 120 Y CA -1.429 56.747 58.100 0.126 0.000 1.143 120 Y CB 1.874 40.343 38.460 0.016 0.000 1.230 120 Y HN 0.671 nan 8.280 nan 0.000 0.469 121 G N 1.215 110.405 108.800 0.650 0.000 2.498 121 G HA2 0.405 4.363 3.960 -0.003 0.000 0.312 121 G HA3 0.405 4.363 3.960 -0.003 0.000 0.312 121 G C 0.247 175.517 174.900 0.617 0.000 1.230 121 G CA -0.797 44.654 45.100 0.585 0.000 0.968 121 G HN 0.442 nan 8.290 nan 0.000 0.481 122 R N -0.203 120.455 120.500 0.263 0.000 2.235 122 R HA 0.090 4.428 4.340 -0.003 0.000 0.213 122 R C 0.675 177.065 176.300 0.150 0.000 1.059 122 R CA 0.726 56.817 56.100 -0.015 0.000 0.997 122 R CB -0.055 30.106 30.300 -0.232 0.000 0.884 122 R HN 0.446 nan 8.270 nan 0.000 0.462 123 K N -1.424 119.000 120.400 0.039 0.000 2.313 123 K HA 0.478 4.795 4.320 -0.003 0.000 0.235 123 K C 0.570 176.768 176.600 -0.671 0.000 1.035 123 K CA -0.220 55.893 56.287 -0.290 0.000 0.868 123 K CB 1.417 33.807 32.500 -0.182 0.000 1.232 123 K HN -0.201 nan 8.250 nan 0.000 0.459 124 A N 0.319 122.494 122.820 -1.075 0.000 2.172 124 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 124 A C 0.244 177.637 177.584 -0.318 0.000 1.154 124 A CA 1.460 52.940 52.037 -0.929 0.000 0.701 124 A CB -0.210 18.357 19.000 -0.721 0.000 0.789 124 A HN 0.629 nan 8.150 nan 0.000 0.465 125 D N -2.256 118.020 120.400 -0.206 0.000 2.579 125 D HA 0.683 5.321 4.640 -0.003 0.000 0.257 125 D C -1.227 175.056 176.300 -0.029 0.000 1.176 125 D CA -0.320 53.631 54.000 -0.081 0.000 0.914 125 D CB 1.345 42.101 40.800 -0.074 0.000 1.431 125 D HN 0.034 nan 8.370 nan 0.000 0.454 126 L N 1.438 122.664 121.223 0.005 0.000 2.350 126 L HA 0.446 4.784 4.340 -0.003 0.000 0.260 126 L C -0.018 176.862 176.870 0.015 0.000 1.015 126 L CA -1.122 53.736 54.840 0.031 0.000 0.821 126 L CB 1.931 44.023 42.059 0.055 0.000 1.370 126 L HN 0.477 nan 8.230 nan 0.000 0.416 127 N N -0.874 117.837 118.700 0.019 0.000 2.354 127 N HA 0.002 4.740 4.740 -0.003 0.000 0.246 127 N C 0.789 176.304 175.510 0.009 0.000 1.285 127 N CA 0.099 53.156 53.050 0.011 0.000 0.925 127 N CB 0.479 38.974 38.487 0.014 0.000 1.174 127 N HN 0.601 nan 8.380 nan 0.000 0.478 128 S N -1.641 114.064 115.700 0.009 0.000 2.423 128 S HA -0.211 4.257 4.470 -0.003 0.000 0.231 128 S C 1.288 175.894 174.600 0.009 0.000 1.014 128 S CA 1.102 59.309 58.200 0.012 0.000 0.965 128 S CB -0.515 62.692 63.200 0.011 0.000 0.785 128 S HN 0.695 nan 8.310 nan 0.000 0.495 129 D N 2.021 122.422 120.400 0.002 0.000 2.084 129 D HA -0.043 4.595 4.640 -0.003 0.000 0.194 129 D C 1.750 178.036 176.300 -0.024 0.000 0.990 129 D CA 1.389 55.385 54.000 -0.007 0.000 0.826 129 D CB -0.455 40.341 40.800 -0.007 0.000 0.971 129 D HN 0.502 nan 8.370 nan 0.000 0.453 130 I N 0.178 120.721 120.570 -0.045 0.000 2.226 130 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 130 I C 2.463 178.562 176.117 -0.030 0.000 1.100 130 I CA 0.973 62.209 61.300 -0.106 0.000 1.374 130 I CB -0.151 37.764 38.000 -0.142 0.000 1.057 130 I HN -0.007 nan 8.210 nan 0.000 0.413 131 K N 0.737 121.144 120.400 0.012 0.000 2.032 131 K HA -0.217 4.101 4.320 -0.003 0.000 0.209 131 K C 2.007 178.677 176.600 0.117 0.000 1.048 131 K CA 1.672 58.003 56.287 0.073 0.000 0.927 131 K CB -0.197 32.337 32.500 0.056 0.000 0.712 131 K HN 0.380 nan 8.250 nan 0.000 0.441 132 E N 0.894 121.130 120.200 0.060 0.000 2.058 132 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 132 E C 1.950 178.576 176.600 0.043 0.000 0.997 132 E CA 1.350 57.778 56.400 0.048 0.000 0.801 132 E CB 0.004 29.719 29.700 0.025 0.000 0.746 132 E HN 0.221 nan 8.360 nan 0.000 0.450 133 K N 0.129 120.545 120.400 0.028 0.000 2.097 133 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 133 K C 1.972 178.601 176.600 0.048 0.000 1.049 133 K CA 1.235 57.529 56.287 0.010 0.000 0.933 133 K CB -0.234 32.245 32.500 -0.036 0.000 0.717 133 K HN 0.075 nan 8.250 nan 0.000 0.442 134 F N 1.268 121.185 119.950 -0.055 0.000 2.146 134 F HA -0.203 4.322 4.527 -0.003 0.000 0.298 134 F C 1.856 177.659 175.800 0.004 0.000 1.096 134 F CA 1.048 59.031 58.000 -0.028 0.000 1.275 134 F CB -0.268 38.717 39.000 -0.025 0.000 1.008 134 F HN -0.280 nan 8.300 nan 0.000 0.480 135 V N 0.939 120.869 119.914 0.027 0.000 2.332 135 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 135 V C 2.521 178.548 176.094 -0.112 0.000 1.055 135 V CA 2.035 64.296 62.300 -0.065 0.000 1.038 135 V CB -0.725 31.120 31.823 0.037 0.000 0.651 135 V HN 0.224 nan 8.190 nan 0.000 0.450 136 K N -0.131 120.231 120.400 -0.065 0.000 2.097 136 K HA -0.043 4.275 4.320 -0.003 0.000 0.206 136 K C 2.051 178.608 176.600 -0.073 0.000 1.049 136 K CA 1.244 57.499 56.287 -0.054 0.000 0.933 136 K CB -0.682 31.801 32.500 -0.029 0.000 0.717 136 K HN 0.394 nan 8.250 nan 0.000 0.442 137 L N 0.234 121.390 121.223 -0.110 0.000 2.093 137 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 137 L C 2.561 179.394 176.870 -0.062 0.000 1.085 137 L CA 0.814 55.610 54.840 -0.073 0.000 0.755 137 L CB -0.407 41.599 42.059 -0.088 0.000 0.904 137 L HN 0.138 nan 8.230 nan 0.000 0.435 138 C N 0.071 119.199 119.300 -0.287 0.000 2.413 138 C HA -0.182 4.276 4.460 -0.003 0.000 0.276 138 C C 2.606 177.577 174.990 -0.031 0.000 1.236 138 C CA 0.877 59.768 59.018 -0.212 0.000 1.735 138 C CB -0.789 26.749 27.740 -0.337 0.000 2.031 138 C HN 0.519 nan 8.230 nan 0.000 0.474 139 E N 0.403 120.572 120.200 -0.052 0.000 2.160 139 E HA -0.218 4.130 4.350 -0.003 0.000 0.195 139 E C 1.924 178.514 176.600 -0.017 0.000 0.991 139 E CA 1.084 57.471 56.400 -0.022 0.000 0.810 139 E CB -0.221 29.461 29.700 -0.029 0.000 0.742 139 E HN 0.679 nan 8.360 nan 0.000 0.466 140 E N -0.309 119.874 120.200 -0.027 0.000 2.338 140 E HA -0.136 4.212 4.350 -0.003 0.000 0.197 140 E C 0.838 177.304 176.600 -0.224 0.000 1.007 140 E CA 0.689 57.026 56.400 -0.106 0.000 0.849 140 E CB 0.049 29.673 29.700 -0.127 0.000 0.774 140 E HN 0.381 nan 8.360 nan 0.000 0.506 141 H N -1.409 117.638 119.070 -0.039 0.000 2.505 141 H HA 0.238 4.791 4.556 -0.004 0.000 0.289 141 H C 0.936 176.275 175.328 0.018 0.000 1.052 141 H CA 0.425 56.471 56.048 -0.003 0.000 1.156 141 H CB 0.995 30.779 29.762 0.037 0.000 1.507 141 H HN 0.227 nan 8.280 nan 0.000 0.548 142 G N 0.939 109.779 108.800 0.067 0.000 2.148 142 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.254 142 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.254 142 G C 0.145 175.080 174.900 0.059 0.000 0.981 142 G CA 0.124 45.255 45.100 0.052 0.000 0.670 142 G HN 0.391 nan 8.290 nan 0.000 0.528 143 I N 2.466 123.073 120.570 0.063 0.000 2.291 143 I HA 0.359 4.527 4.170 -0.003 0.000 0.292 143 I C 1.384 177.509 176.117 0.013 0.000 1.064 143 I CA -0.940 60.384 61.300 0.040 0.000 1.269 143 I CB 0.494 38.514 38.000 0.034 0.000 1.418 143 I HN 0.305 nan 8.210 nan 0.000 0.485 144 I N 3.780 124.360 120.570 0.016 0.000 2.945 144 I HA 0.169 4.337 4.170 -0.003 0.000 0.292 144 I C 1.563 177.686 176.117 0.010 0.000 1.093 144 I CA -0.635 60.670 61.300 0.009 0.000 1.336 144 I CB 0.736 38.742 38.000 0.011 0.000 1.435 144 I HN 0.660 nan 8.210 nan 0.000 0.593 145 K N 1.838 122.243 120.400 0.009 0.000 2.147 145 K HA -0.152 4.166 4.320 -0.003 0.000 0.205 145 K C 1.171 177.786 176.600 0.025 0.000 1.049 145 K CA 1.824 58.121 56.287 0.017 0.000 0.936 145 K CB -0.249 32.260 32.500 0.015 0.000 0.722 145 K HN 0.725 nan 8.250 nan 0.000 0.446 146 E N 0.869 121.081 120.200 0.020 0.000 2.418 146 E HA -0.052 4.296 4.350 -0.003 0.000 0.197 146 E C 0.370 176.984 176.600 0.024 0.000 1.026 146 E CA 0.617 57.030 56.400 0.020 0.000 0.862 146 E CB 0.026 29.734 29.700 0.014 0.000 0.799 146 E HN 0.376 nan 8.360 nan 0.000 0.518 147 N N -0.016 118.700 118.700 0.026 0.000 2.321 147 N HA 0.206 4.944 4.740 -0.003 0.000 0.242 147 N C -0.843 174.696 175.510 0.049 0.000 1.141 147 N CA 0.057 53.123 53.050 0.028 0.000 0.864 147 N CB 0.532 39.031 38.487 0.020 0.000 1.100 147 N HN 0.096 nan 8.380 nan 0.000 0.510 148 I N 0.999 121.608 120.570 0.065 0.000 2.418 148 I HA 0.397 4.565 4.170 -0.003 0.000 0.287 148 I C -0.412 175.766 176.117 0.101 0.000 1.008 148 I CA -0.605 60.760 61.300 0.108 0.000 1.104 148 I CB 1.834 39.910 38.000 0.126 0.000 1.264 148 I HN -0.240 nan 8.210 nan 0.000 0.438 149 I N 4.804 125.441 120.570 0.111 0.000 2.354 149 I HA 0.219 4.387 4.170 -0.003 0.000 0.292 149 I C -0.251 175.926 176.117 0.099 0.000 0.989 149 I CA -0.526 60.829 61.300 0.092 0.000 1.188 149 I CB 1.605 39.656 38.000 0.084 0.000 1.342 149 I HN 0.504 nan 8.210 nan 0.000 0.457 150 D N 6.982 127.428 120.400 0.077 0.000 2.393 150 D HA 0.168 4.806 4.640 -0.003 0.000 0.232 150 D C 0.850 177.184 176.300 0.056 0.000 1.192 150 D CA -0.020 54.018 54.000 0.064 0.000 0.882 150 D CB 1.031 41.860 40.800 0.048 0.000 1.038 150 D HN 0.458 nan 8.370 nan 0.000 0.499 151 L N 2.769 124.035 121.223 0.071 0.000 2.465 151 L HA -0.101 4.236 4.340 -0.003 0.000 0.224 151 L C 2.396 179.269 176.870 0.006 0.000 1.145 151 L CA 0.956 55.836 54.840 0.066 0.000 0.834 151 L CB -0.453 41.687 42.059 0.134 0.000 0.944 151 L HN 0.453 nan 8.230 nan 0.000 0.451 152 T N -3.204 111.354 114.554 0.008 0.000 3.007 152 T HA -0.149 4.199 4.350 -0.003 0.000 0.270 152 T C 1.263 175.945 174.700 -0.029 0.000 1.107 152 T CA 0.805 62.893 62.100 -0.020 0.000 1.118 152 T CB -0.175 68.683 68.868 -0.017 0.000 0.889 152 T HN 0.176 nan 8.240 nan 0.000 0.506 153 K N 2.217 122.608 120.400 -0.015 0.000 2.814 153 K HA 0.310 4.628 4.320 -0.003 0.000 0.213 153 K C 0.274 176.863 176.600 -0.019 0.000 1.113 153 K CA -0.243 56.035 56.287 -0.016 0.000 1.145 153 K CB 0.805 33.303 32.500 -0.002 0.000 0.948 153 K HN 0.629 nan 8.250 nan 0.000 0.464 154 T N -3.467 111.062 114.554 -0.042 0.000 2.812 154 T HA 0.295 4.643 4.350 -0.003 0.000 0.294 154 T C -0.866 173.756 174.700 -0.129 0.000 1.159 154 T CA -1.083 60.986 62.100 -0.053 0.000 1.008 154 T CB 1.153 70.015 68.868 -0.011 0.000 1.289 154 T HN -0.061 nan 8.240 nan 0.000 0.514 155 N N 0.371 118.986 118.700 -0.141 0.000 2.399 155 N HA 0.230 4.968 4.740 -0.003 0.000 0.259 155 N C 0.430 175.614 175.510 -0.542 0.000 1.160 155 N CA -0.346 52.572 53.050 -0.220 0.000 0.946 155 N CB 0.215 38.631 38.487 -0.119 0.000 1.156 155 N HN 0.559 nan 8.380 nan 0.000 0.489 156 R N 2.258 122.354 120.500 -0.674 0.000 2.427 156 R HA 0.173 4.511 4.340 -0.003 0.000 0.262 156 R C 0.094 175.957 176.300 -0.727 0.000 0.943 156 R CA -0.133 55.215 56.100 -1.254 0.000 1.081 156 R CB -0.363 29.552 30.300 -0.643 0.000 1.166 156 R HN 0.647 nan 8.270 nan 0.000 0.534 157 c N 0.729 119.080 118.600 -0.415 0.000 4.356 157 c HA -0.158 4.410 4.570 -0.003 0.000 0.296 157 c C 1.778 175.701 174.090 -0.277 0.000 1.424 157 c CA -0.068 56.099 56.329 -0.269 0.000 2.000 157 c CB -2.681 39.708 42.510 -0.202 0.000 1.262 157 c HN 0.599 nan 8.230 nan 0.000 0.789 158 L N 0.601 121.710 121.223 -0.190 0.000 2.079 158 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 158 L C 2.606 179.414 176.870 -0.104 0.000 1.081 158 L CA 2.439 57.220 54.840 -0.098 0.000 0.752 158 L CB -0.483 41.563 42.059 -0.022 0.000 0.896 158 L HN 0.708 nan 8.230 nan 0.000 0.433 159 K N 0.512 120.843 120.400 -0.114 0.000 2.360 159 K HA -0.078 4.240 4.320 -0.003 0.000 0.201 159 K C 1.727 178.260 176.600 -0.111 0.000 1.046 159 K CA 1.264 57.499 56.287 -0.088 0.000 0.945 159 K CB -0.197 32.261 32.500 -0.071 0.000 0.750 159 K HN 0.218 nan 8.250 nan 0.000 0.464 160 A N 1.355 124.048 122.820 -0.212 0.000 2.238 160 A HA 0.120 4.438 4.320 -0.003 0.000 0.210 160 A C 0.715 178.174 177.584 -0.207 0.000 1.179 160 A CA -0.292 51.594 52.037 -0.252 0.000 0.827 160 A CB -0.123 18.605 19.000 -0.454 0.000 0.856 160 A HN 0.192 nan 8.150 nan 0.000 0.488 161 R N 0.000 120.397 120.500 -0.171 0.000 2.786 161 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 161 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 161 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535