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 2p5r_1_B DATA FIRST_RESID 6 DATA SEQUENCE SKNPESVHDF TVKDAKENDV DLSIFKGKVL LIVNVASKcG MTNSNYAEMN DATA SEQUENCE QLYEKYKDQG LEILAFPCNQ FGEEEPGTND QITDFVcTRF KSEFPIFDKI DATA SEQUENCE DVNGENASPL YRFLKLGKWG IFGDDIQWNF AKFLVNKDGQ VVDRYYPTTS DATA SEQUENCE PLSLERDIKQ LLEI 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.503 174.600 -0.162 0.000 1.055 6 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 6 S CB 0.000 63.119 63.200 -0.135 0.000 0.593 7 K N 1.206 121.520 120.400 -0.144 0.000 2.598 7 K HA 0.194 4.518 4.320 0.008 0.000 0.214 7 K C -0.879 175.660 176.600 -0.102 0.000 1.575 7 K CA 0.226 56.446 56.287 -0.111 0.000 1.042 7 K CB 0.136 32.596 32.500 -0.066 0.000 1.338 7 K HN 0.686 nan 8.250 nan 0.000 0.590 8 N N 2.312 120.948 118.700 -0.107 0.000 2.699 8 N HA 0.245 4.990 4.740 0.008 0.000 0.232 8 N C -2.830 172.623 175.510 -0.094 0.000 1.027 8 N CA -1.457 51.551 53.050 -0.069 0.000 0.920 8 N CB 1.131 39.592 38.487 -0.043 0.000 1.148 8 N HN -0.203 nan 8.380 nan 0.000 0.509 9 P HA -0.008 nan 4.420 nan 0.000 0.257 9 P C 0.531 177.921 177.300 0.150 0.000 1.359 9 P CA 0.414 63.501 63.100 -0.023 0.000 1.239 9 P CB 0.167 32.005 31.700 0.229 0.000 1.549 10 E N 1.161 121.369 120.200 0.013 0.000 2.290 10 E HA 0.046 4.401 4.350 0.008 0.000 0.199 10 E C 0.253 176.929 176.600 0.126 0.000 0.912 10 E CA 0.152 56.608 56.400 0.094 0.000 0.924 10 E CB 0.476 30.181 29.700 0.009 0.000 0.901 10 E HN 0.291 nan 8.360 nan 0.000 0.487 11 S N -1.226 114.403 115.700 -0.119 0.000 2.651 11 S HA 0.291 4.765 4.470 0.008 0.000 0.279 11 S C 0.604 174.899 174.600 -0.509 0.000 1.148 11 S CA -0.521 57.567 58.200 -0.186 0.000 0.837 11 S CB 1.698 64.776 63.200 -0.202 0.000 1.138 11 S HN -0.010 nan 8.310 nan 0.000 0.478 12 V N 2.323 122.008 119.914 -0.382 0.000 2.759 12 V HA -0.070 4.055 4.120 0.008 0.000 0.256 12 V C 1.714 177.851 176.094 0.072 0.000 1.080 12 V CA 1.928 64.101 62.300 -0.211 0.000 1.101 12 V CB -1.223 30.548 31.823 -0.086 0.000 0.698 12 V HN 0.882 nan 8.190 nan 0.000 0.477 13 H N -0.533 118.528 119.070 -0.016 0.000 2.546 13 H HA -0.056 4.504 4.556 0.008 0.000 0.277 13 H C 1.299 176.583 175.328 -0.074 0.000 1.004 13 H CA 0.613 56.662 56.048 0.002 0.000 1.231 13 H CB 0.180 29.945 29.762 0.005 0.000 1.382 13 H HN 0.413 nan 8.280 nan 0.000 0.580 14 D N 0.203 120.541 120.400 -0.103 0.000 2.336 14 D HA 0.008 4.653 4.640 0.008 0.000 0.229 14 D C -0.437 175.562 176.300 -0.503 0.000 1.061 14 D CA 0.489 54.299 54.000 -0.316 0.000 0.875 14 D CB -0.007 40.509 40.800 -0.474 0.000 0.904 14 D HN 0.189 nan 8.370 nan 0.000 0.525 15 F N -0.127 119.754 119.950 -0.115 0.000 2.480 15 F HA 0.345 4.877 4.527 0.008 0.000 0.329 15 F C 0.733 176.525 175.800 -0.014 0.000 1.091 15 F CA -0.824 57.121 58.000 -0.091 0.000 0.972 15 F CB 2.177 41.084 39.000 -0.155 0.000 1.150 15 F HN -0.444 nan 8.300 nan 0.000 0.467 16 T N 3.758 118.431 114.554 0.198 0.000 2.812 16 T HA 0.706 5.060 4.350 0.008 0.000 0.282 16 T C -1.140 173.671 174.700 0.185 0.000 0.990 16 T CA -0.519 61.675 62.100 0.157 0.000 0.960 16 T CB 0.617 69.539 68.868 0.090 0.000 0.948 16 T HN 0.575 nan 8.240 nan 0.000 0.438 17 V N 2.322 122.365 119.914 0.215 0.000 3.113 17 V HA 0.788 4.913 4.120 0.008 0.000 0.316 17 V C -0.677 175.593 176.094 0.294 0.000 1.125 17 V CA -1.257 61.188 62.300 0.243 0.000 1.026 17 V CB 1.900 33.888 31.823 0.275 0.000 1.080 17 V HN 0.655 nan 8.190 nan 0.000 0.444 18 K N 2.121 122.695 120.400 0.290 0.000 2.174 18 K HA 0.413 4.737 4.320 0.008 0.000 0.275 18 K C -0.548 176.251 176.600 0.332 0.000 1.015 18 K CA -0.165 56.272 56.287 0.249 0.000 0.933 18 K CB 1.467 34.067 32.500 0.166 0.000 1.025 18 K HN 1.067 nan 8.250 nan 0.000 0.463 19 D N 0.112 120.618 120.400 0.176 0.000 2.511 19 D HA 0.240 4.885 4.640 0.008 0.000 0.276 19 D C 0.939 177.214 176.300 -0.042 0.000 1.220 19 D CA -0.579 53.402 54.000 -0.032 0.000 1.077 19 D CB 0.135 40.816 40.800 -0.199 0.000 1.126 19 D HN 0.286 nan 8.370 nan 0.000 0.583 20 A N -0.595 122.144 122.820 -0.135 0.000 1.978 20 A HA -0.164 4.161 4.320 0.008 0.000 0.220 20 A C 1.674 179.248 177.584 -0.017 0.000 1.170 20 A CA 1.158 53.157 52.037 -0.064 0.000 0.636 20 A CB -0.587 18.369 19.000 -0.073 0.000 0.810 20 A HN 0.376 nan 8.150 nan 0.000 0.448 21 K N -0.129 120.253 120.400 -0.030 0.000 2.505 21 K HA 0.042 4.366 4.320 0.008 0.000 0.192 21 K C -0.112 176.494 176.600 0.009 0.000 1.025 21 K CA 0.393 56.674 56.287 -0.009 0.000 1.086 21 K CB -0.024 32.464 32.500 -0.020 0.000 0.840 21 K HN 0.570 nan 8.250 nan 0.000 0.514 22 E N -0.229 119.985 120.200 0.023 0.000 3.286 22 E HA -0.214 4.141 4.350 0.008 0.000 0.292 22 E C -0.794 175.833 176.600 0.044 0.000 0.928 22 E CA 0.465 56.890 56.400 0.042 0.000 0.982 22 E CB -2.091 27.631 29.700 0.037 0.000 1.500 22 E HN 0.544 nan 8.360 nan 0.000 0.441 23 N N 1.400 120.122 118.700 0.036 0.000 2.498 23 N HA 0.113 4.858 4.740 0.008 0.000 0.287 23 N C -0.326 175.223 175.510 0.065 0.000 1.097 23 N CA -0.673 52.399 53.050 0.037 0.000 0.973 23 N CB 0.816 39.313 38.487 0.016 0.000 1.153 23 N HN -0.050 nan 8.380 nan 0.000 0.472 24 D N 1.152 121.590 120.400 0.064 0.000 2.414 24 D HA 0.075 4.720 4.640 0.008 0.000 0.242 24 D C -0.517 175.840 176.300 0.094 0.000 1.129 24 D CA 0.436 54.488 54.000 0.086 0.000 0.885 24 D CB 1.328 42.164 40.800 0.061 0.000 1.198 24 D HN 0.025 nan 8.370 nan 0.000 0.437 25 V N 3.155 123.157 119.914 0.146 0.000 2.419 25 V HA 0.038 4.163 4.120 0.008 0.000 0.287 25 V C -0.529 175.645 176.094 0.133 0.000 1.017 25 V CA -0.933 61.461 62.300 0.156 0.000 0.844 25 V CB 1.766 33.787 31.823 0.330 0.000 1.011 25 V HN 0.352 nan 8.190 nan 0.000 0.429 26 D N 4.936 125.359 120.400 0.039 0.000 2.342 26 D HA 0.167 4.812 4.640 0.008 0.000 0.260 26 D C 1.339 177.637 176.300 -0.004 0.000 1.278 26 D CA 0.085 54.096 54.000 0.018 0.000 0.910 26 D CB 1.495 42.276 40.800 -0.032 0.000 1.079 26 D HN 0.392 nan 8.370 nan 0.000 0.496 27 L N 1.674 122.972 121.223 0.126 0.000 2.349 27 L HA -0.215 4.130 4.340 0.008 0.000 0.220 27 L C 2.229 179.168 176.870 0.114 0.000 1.130 27 L CA 0.839 55.833 54.840 0.258 0.000 0.791 27 L CB -0.531 41.730 42.059 0.337 0.000 0.918 27 L HN 0.308 nan 8.230 nan 0.000 0.444 28 S N 0.532 116.226 115.700 -0.011 0.000 2.500 28 S HA -0.146 4.329 4.470 0.008 0.000 0.239 28 S C 1.747 176.156 174.600 -0.317 0.000 0.989 28 S CA 1.017 59.110 58.200 -0.177 0.000 0.951 28 S CB -0.772 62.389 63.200 -0.064 0.000 0.759 28 S HN 0.691 nan 8.310 nan 0.000 0.523 29 I N -3.290 117.087 120.570 -0.323 0.000 3.291 29 I HA 0.238 4.413 4.170 0.008 0.000 0.279 29 I C 1.386 177.273 176.117 -0.383 0.000 1.294 29 I CA 0.608 61.687 61.300 -0.368 0.000 1.428 29 I CB -0.550 37.185 38.000 -0.442 0.000 1.070 29 I HN 0.093 nan 8.210 nan 0.000 0.478 30 F N 2.540 122.405 119.950 -0.142 0.000 2.754 30 F HA 0.178 4.710 4.527 0.009 0.000 0.297 30 F C 1.468 177.205 175.800 -0.106 0.000 1.122 30 F CA -0.661 57.299 58.000 -0.066 0.000 1.400 30 F CB 0.103 39.127 39.000 0.040 0.000 1.117 30 F HN 0.017 nan 8.300 nan 0.000 0.587 31 K N 0.427 120.693 120.400 -0.223 0.000 2.542 31 K HA 0.219 4.543 4.320 0.008 0.000 0.276 31 K C 1.225 177.868 176.600 0.071 0.000 0.963 31 K CA 0.703 56.947 56.287 -0.071 0.000 0.975 31 K CB 0.054 32.460 32.500 -0.157 0.000 0.901 31 K HN 0.253 nan 8.250 nan 0.000 0.506 32 G N 0.854 109.728 108.800 0.124 0.000 2.225 32 G HA2 -0.284 3.681 3.960 0.008 0.000 0.254 32 G HA3 -0.284 3.681 3.960 0.008 0.000 0.254 32 G C -0.317 174.649 174.900 0.110 0.000 0.988 32 G CA 0.504 45.661 45.100 0.096 0.000 0.625 32 G HN 0.609 nan 8.290 nan 0.000 0.527 33 K N -0.065 120.423 120.400 0.146 0.000 2.318 33 K HA 0.628 4.953 4.320 0.008 0.000 0.249 33 K C -0.343 176.332 176.600 0.125 0.000 0.942 33 K CA -0.898 55.474 56.287 0.142 0.000 0.808 33 K CB 2.984 35.597 32.500 0.189 0.000 1.189 33 K HN -0.006 nan 8.250 nan 0.000 0.428 34 V N 3.853 123.815 119.914 0.080 0.000 2.427 34 V HA 0.082 4.207 4.120 0.008 0.000 0.268 34 V C -0.324 175.783 176.094 0.023 0.000 1.046 34 V CA -0.467 61.862 62.300 0.049 0.000 0.970 34 V CB 0.486 32.318 31.823 0.015 0.000 1.001 34 V HN 0.469 nan 8.190 nan 0.000 0.476 35 L N 6.237 127.468 121.223 0.014 0.000 2.276 35 L HA 0.438 4.783 4.340 0.008 0.000 0.286 35 L C -0.177 176.678 176.870 -0.025 0.000 1.061 35 L CA 0.379 55.194 54.840 -0.041 0.000 0.807 35 L CB 1.188 43.221 42.059 -0.044 0.000 1.177 35 L HN 0.527 nan 8.230 nan 0.000 0.429 36 L N 5.794 126.991 121.223 -0.043 0.000 2.337 36 L HA 0.531 4.876 4.340 0.008 0.000 0.269 36 L C -0.733 176.123 176.870 -0.024 0.000 1.018 36 L CA -0.254 54.566 54.840 -0.033 0.000 0.876 36 L CB 0.445 42.462 42.059 -0.069 0.000 1.236 36 L HN 0.510 nan 8.230 nan 0.000 0.436 37 I N 5.144 125.734 120.570 0.033 0.000 2.365 37 I HA 0.434 4.609 4.170 0.008 0.000 0.291 37 I C -0.441 175.781 176.117 0.175 0.000 1.004 37 I CA -0.543 60.812 61.300 0.092 0.000 1.311 37 I CB 1.766 39.747 38.000 -0.033 0.000 1.401 37 I HN 0.310 nan 8.210 nan 0.000 0.491 38 V N 7.090 127.143 119.914 0.232 0.000 2.817 38 V HA 0.365 4.490 4.120 0.008 0.000 0.303 38 V C -1.197 175.055 176.094 0.263 0.000 1.151 38 V CA -0.717 61.713 62.300 0.216 0.000 0.929 38 V CB 2.265 34.132 31.823 0.074 0.000 1.030 38 V HN 0.878 nan 8.190 nan 0.000 0.427 39 N N 6.112 124.937 118.700 0.208 0.000 2.444 39 N HA 0.432 5.176 4.740 0.008 0.000 0.271 39 N C -0.298 175.109 175.510 -0.173 0.000 1.069 39 N CA -0.125 52.963 53.050 0.064 0.000 0.965 39 N CB 1.785 40.253 38.487 -0.033 0.000 1.092 39 N HN 0.874 nan 8.380 nan 0.000 0.476 40 V N -1.202 118.628 119.914 -0.140 0.000 2.975 40 V HA 0.898 5.023 4.120 0.008 0.000 0.318 40 V C 0.647 176.602 176.094 -0.231 0.000 1.077 40 V CA -1.270 60.853 62.300 -0.294 0.000 1.000 40 V CB 0.860 32.782 31.823 0.165 0.000 1.066 40 V HN 0.881 nan 8.190 nan 0.000 0.452 41 A N 1.554 124.243 122.820 -0.218 0.000 2.280 41 A HA 0.560 4.885 4.320 0.008 0.000 0.268 41 A C 1.247 178.924 177.584 0.155 0.000 1.111 41 A CA 0.329 52.337 52.037 -0.049 0.000 0.814 41 A CB 0.391 19.393 19.000 0.004 0.000 1.093 41 A HN 1.104 nan 8.150 nan 0.000 0.498 42 S N -0.469 115.283 115.700 0.088 0.000 2.503 42 S HA 0.053 4.528 4.470 0.008 0.000 0.217 42 S C 0.555 175.154 174.600 -0.001 0.000 0.999 42 S CA 0.182 58.443 58.200 0.100 0.000 0.914 42 S CB -0.221 62.956 63.200 -0.038 0.000 0.782 42 S HN 0.611 nan 8.310 nan 0.000 0.520 43 K N 1.153 121.559 120.400 0.009 0.000 2.600 43 K HA -0.053 4.271 4.320 0.008 0.000 0.280 43 K C -0.329 176.211 176.600 -0.100 0.000 0.971 43 K CA 0.233 56.502 56.287 -0.030 0.000 1.053 43 K CB -0.086 32.455 32.500 0.069 0.000 0.856 43 K HN 0.098 nan 8.250 nan 0.000 0.495 44 c N 2.985 121.490 118.600 -0.158 0.000 2.146 44 c HA 0.609 5.184 4.570 0.008 0.000 0.338 44 c C 1.189 175.184 174.090 -0.158 0.000 1.074 44 c CA 0.644 56.838 56.329 -0.226 0.000 1.527 44 c CB -1.333 41.037 42.510 -0.232 0.000 1.915 44 c HN 0.928 nan 8.230 nan 0.000 0.453 45 G N 3.002 111.702 108.800 -0.168 0.000 3.751 45 G HA2 -0.053 3.912 3.960 0.008 0.000 0.216 45 G HA3 -0.053 3.912 3.960 0.008 0.000 0.216 45 G C 0.499 175.309 174.900 -0.150 0.000 0.911 45 G CA 0.156 45.179 45.100 -0.128 0.000 0.869 45 G HN 0.603 nan 8.290 nan 0.000 0.462 46 M N 1.478 120.965 119.600 -0.189 0.000 2.360 46 M HA -0.217 4.268 4.480 0.008 0.000 0.202 46 M C 1.309 177.572 176.300 -0.062 0.000 0.390 46 M CA 1.108 56.194 55.300 -0.356 0.000 0.470 46 M CB -2.103 30.075 32.600 -0.703 0.000 1.637 46 M HN 0.382 nan 8.290 nan 0.000 0.885 47 T N -0.115 114.470 114.554 0.052 0.000 2.821 47 T HA -0.073 4.282 4.350 0.008 0.000 0.267 47 T C 0.906 175.687 174.700 0.135 0.000 1.046 47 T CA 1.419 63.566 62.100 0.079 0.000 1.139 47 T CB 0.020 68.932 68.868 0.073 0.000 0.871 47 T HN 0.647 nan 8.240 nan 0.000 0.454 48 N N 1.235 120.070 118.700 0.225 0.000 2.232 48 N HA -0.088 4.657 4.740 0.008 0.000 0.251 48 N C 1.409 176.965 175.510 0.077 0.000 1.242 48 N CA 0.840 53.983 53.050 0.155 0.000 0.837 48 N CB 0.901 39.483 38.487 0.158 0.000 1.079 48 N HN 0.523 nan 8.380 nan 0.000 0.461 49 S N 2.670 118.349 115.700 -0.035 0.000 2.453 49 S HA -0.062 4.413 4.470 0.008 0.000 0.231 49 S C 1.372 175.895 174.600 -0.129 0.000 1.005 49 S CA 0.424 58.595 58.200 -0.049 0.000 0.949 49 S CB -0.049 63.120 63.200 -0.052 0.000 0.774 49 S HN 0.580 nan 8.310 nan 0.000 0.510 50 N N 1.224 119.712 118.700 -0.354 0.000 2.104 50 N HA -0.115 4.629 4.740 0.008 0.000 0.190 50 N C 1.444 176.765 175.510 -0.315 0.000 1.024 50 N CA 1.834 54.568 53.050 -0.527 0.000 0.853 50 N CB -0.513 37.212 38.487 -1.270 0.000 1.008 50 N HN 0.596 nan 8.380 nan 0.000 0.424 51 Y N 1.428 121.650 120.300 -0.129 0.000 2.145 51 Y HA -0.151 4.404 4.550 0.008 0.000 0.286 51 Y C 2.606 178.567 175.900 0.102 0.000 1.145 51 Y CA 1.224 59.380 58.100 0.093 0.000 1.148 51 Y CB -0.564 37.998 38.460 0.170 0.000 0.981 51 Y HN 0.049 nan 8.280 nan 0.000 0.507 52 A N 0.512 123.456 122.820 0.205 0.000 1.873 52 A HA -0.270 4.054 4.320 0.008 0.000 0.218 52 A C 2.050 179.689 177.584 0.093 0.000 1.193 52 A CA 2.179 54.295 52.037 0.132 0.000 0.629 52 A CB -0.766 18.280 19.000 0.076 0.000 0.826 52 A HN 0.554 nan 8.150 nan 0.000 0.447 53 E N -0.703 119.514 120.200 0.029 0.000 2.110 53 E HA -0.182 4.173 4.350 0.008 0.000 0.193 53 E C 2.118 178.720 176.600 0.004 0.000 0.988 53 E CA 1.374 57.773 56.400 -0.001 0.000 0.804 53 E CB -0.309 29.359 29.700 -0.053 0.000 0.745 53 E HN 0.676 nan 8.360 nan 0.000 0.458 54 M N 0.808 120.394 119.600 -0.024 0.000 2.175 54 M HA -0.133 4.352 4.480 0.008 0.000 0.264 54 M C 1.850 178.195 176.300 0.075 0.000 1.063 54 M CA 0.923 56.164 55.300 -0.097 0.000 1.119 54 M CB -0.324 32.068 32.600 -0.347 0.000 1.377 54 M HN 0.053 nan 8.290 nan 0.000 0.415 55 N N 0.715 119.563 118.700 0.246 0.000 2.043 55 N HA -0.177 4.567 4.740 0.008 0.000 0.193 55 N C 1.673 177.327 175.510 0.241 0.000 1.037 55 N CA 1.482 54.737 53.050 0.342 0.000 0.851 55 N CB -0.563 38.090 38.487 0.275 0.000 1.027 55 N HN 0.493 nan 8.380 nan 0.000 0.422 56 Q N 0.745 120.628 119.800 0.139 0.000 2.045 56 Q HA -0.086 4.259 4.340 0.008 0.000 0.206 56 Q C 2.328 178.376 176.000 0.080 0.000 0.991 56 Q CA 1.074 56.925 55.803 0.079 0.000 0.851 56 Q CB -0.354 28.409 28.738 0.041 0.000 0.911 56 Q HN 0.341 nan 8.270 nan 0.000 0.418 57 L N -0.549 120.739 121.223 0.109 0.000 2.089 57 L HA -0.262 4.083 4.340 0.008 0.000 0.213 57 L C 2.401 179.423 176.870 0.253 0.000 1.079 57 L CA 1.282 56.230 54.840 0.180 0.000 0.758 57 L CB -0.437 41.709 42.059 0.145 0.000 0.891 57 L HN 0.325 nan 8.230 nan 0.000 0.433 58 Y N 0.709 121.060 120.300 0.085 0.000 2.206 58 Y HA -0.238 4.317 4.550 0.007 0.000 0.292 58 Y C 2.575 178.511 175.900 0.061 0.000 1.123 58 Y CA 1.649 59.817 58.100 0.113 0.000 1.142 58 Y CB -0.218 38.362 38.460 0.200 0.000 1.006 58 Y HN 0.121 nan 8.280 nan 0.000 0.518 59 E N 0.622 120.887 120.200 0.108 0.000 2.114 59 E HA -0.265 4.090 4.350 0.008 0.000 0.199 59 E C 2.202 178.723 176.600 -0.133 0.000 1.008 59 E CA 2.065 58.452 56.400 -0.022 0.000 0.810 59 E CB -0.232 29.476 29.700 0.014 0.000 0.739 59 E HN 0.440 nan 8.360 nan 0.000 0.456 60 K N -1.573 118.700 120.400 -0.211 0.000 2.098 60 K HA -0.065 4.259 4.320 0.008 0.000 0.203 60 K C 0.770 177.024 176.600 -0.576 0.000 1.051 60 K CA 0.950 56.953 56.287 -0.473 0.000 0.957 60 K CB 0.041 32.089 32.500 -0.753 0.000 0.738 60 K HN 0.188 nan 8.250 nan 0.000 0.447 61 Y N 0.592 120.883 120.300 -0.015 0.000 2.584 61 Y HA 0.238 4.790 4.550 0.004 0.000 0.254 61 Y C 1.508 177.373 175.900 -0.059 0.000 1.177 61 Y CA -0.424 57.666 58.100 -0.017 0.000 1.216 61 Y CB 0.326 38.795 38.460 0.016 0.000 1.172 61 Y HN 0.005 nan 8.280 nan 0.000 0.529 62 K N 0.855 121.192 120.400 -0.105 0.000 2.020 62 K HA -0.178 4.146 4.320 0.008 0.000 0.212 62 K C 0.016 176.533 176.600 -0.138 0.000 1.050 62 K CA 2.079 58.163 56.287 -0.339 0.000 0.929 62 K CB -0.062 32.067 32.500 -0.619 0.000 0.714 62 K HN 0.125 nan 8.250 nan 0.000 0.443 63 D N 0.561 120.912 120.400 -0.083 0.000 3.139 63 D HA 0.085 4.730 4.640 0.008 0.000 0.268 63 D C -0.064 176.251 176.300 0.024 0.000 1.322 63 D CA 0.226 54.212 54.000 -0.024 0.000 0.940 63 D CB 1.022 41.802 40.800 -0.035 0.000 1.050 63 D HN 0.346 nan 8.370 nan 0.000 0.503 64 Q N -1.311 118.527 119.800 0.064 0.000 1.982 64 Q HA 0.223 4.568 4.340 0.008 0.000 0.208 64 Q C 1.019 177.074 176.000 0.092 0.000 0.751 64 Q CA 0.045 55.904 55.803 0.094 0.000 0.914 64 Q CB 2.207 31.043 28.738 0.164 0.000 1.207 64 Q HN 0.345 nan 8.270 nan 0.000 0.433 65 G N 1.278 110.135 108.800 0.095 0.000 2.296 65 G HA2 -0.184 3.780 3.960 0.008 0.000 0.188 65 G HA3 -0.184 3.780 3.960 0.008 0.000 0.188 65 G C -0.432 174.530 174.900 0.104 0.000 1.000 65 G CA -0.250 44.908 45.100 0.096 0.000 0.672 65 G HN 0.141 nan 8.290 nan 0.000 0.483 66 L N 2.272 123.566 121.223 0.118 0.000 2.315 66 L HA 0.746 5.091 4.340 0.008 0.000 0.283 66 L C -0.451 176.533 176.870 0.190 0.000 1.089 66 L CA -0.490 54.425 54.840 0.125 0.000 0.833 66 L CB 0.886 43.036 42.059 0.152 0.000 1.170 66 L HN 0.075 nan 8.230 nan 0.000 0.442 67 E N 5.571 125.843 120.200 0.119 0.000 2.165 67 E HA 0.333 4.688 4.350 0.008 0.000 0.266 67 E C -0.938 175.656 176.600 -0.010 0.000 0.889 67 E CA -0.637 55.831 56.400 0.113 0.000 0.756 67 E CB 1.771 31.427 29.700 -0.074 0.000 1.131 67 E HN 0.458 nan 8.360 nan 0.000 0.411 68 I N 4.548 125.117 120.570 -0.001 0.000 2.371 68 I HA 0.232 4.407 4.170 0.008 0.000 0.290 68 I C 0.305 176.377 176.117 -0.074 0.000 1.028 68 I CA -0.439 60.771 61.300 -0.150 0.000 1.345 68 I CB 0.285 38.026 38.000 -0.432 0.000 1.407 68 I HN 0.335 nan 8.210 nan 0.000 0.501 69 L N 6.244 127.434 121.223 -0.055 0.000 2.324 69 L HA 0.561 4.906 4.340 0.008 0.000 0.274 69 L C 0.282 177.153 176.870 0.001 0.000 1.012 69 L CA -0.570 54.270 54.840 0.000 0.000 0.859 69 L CB 1.387 43.382 42.059 -0.107 0.000 1.224 69 L HN 0.654 nan 8.230 nan 0.000 0.429 70 A N 3.542 126.379 122.820 0.029 0.000 2.309 70 A HA 0.801 5.125 4.320 0.008 0.000 0.298 70 A C -1.002 176.446 177.584 -0.226 0.000 1.165 70 A CA -0.132 51.938 52.037 0.056 0.000 0.821 70 A CB 0.333 19.495 19.000 0.270 0.000 1.102 70 A HN 0.529 nan 8.150 nan 0.000 0.500 71 F N 2.680 122.676 119.950 0.077 0.000 2.499 71 F HA 0.410 4.942 4.527 0.007 0.000 0.333 71 F C -2.416 173.333 175.800 -0.086 0.000 1.138 71 F CA -2.022 55.980 58.000 0.003 0.000 0.945 71 F CB 2.417 41.407 39.000 -0.016 0.000 1.181 71 F HN 0.327 nan 8.300 nan 0.000 0.435 72 P HA 0.164 nan 4.420 nan 0.000 0.271 72 P C -0.953 176.326 177.300 -0.035 0.000 1.216 72 P CA -0.188 62.858 63.100 -0.091 0.000 0.776 72 P CB 0.921 32.459 31.700 -0.271 0.000 0.881 73 C N 3.654 122.927 119.300 -0.045 0.000 2.701 73 C HA 0.410 4.875 4.460 0.008 0.000 0.336 73 C C 0.737 175.675 174.990 -0.087 0.000 1.123 73 C CA -0.424 58.547 59.018 -0.078 0.000 1.326 73 C CB 0.499 28.189 27.740 -0.083 0.000 1.833 73 C HN 0.729 nan 8.230 nan 0.000 0.473 74 N N 2.322 120.951 118.700 -0.119 0.000 2.236 74 N HA 0.031 4.776 4.740 0.008 0.000 0.196 74 N C 0.853 176.223 175.510 -0.234 0.000 1.114 74 N CA 0.236 53.222 53.050 -0.108 0.000 0.859 74 N CB -0.204 38.268 38.487 -0.025 0.000 0.982 74 N HN 0.831 nan 8.380 nan 0.000 0.493 75 Q N -0.791 118.734 119.800 -0.458 0.000 2.541 75 Q HA 0.055 4.400 4.340 0.008 0.000 0.215 75 Q C -0.302 175.038 176.000 -1.101 0.000 0.977 75 Q CA 0.861 56.200 55.803 -0.774 0.000 0.934 75 Q CB -0.135 28.023 28.738 -0.965 0.000 0.988 75 Q HN 0.464 nan 8.270 nan 0.000 0.521 76 F N -1.614 118.122 119.950 -0.358 0.000 2.669 76 F HA 0.383 4.915 4.527 0.009 0.000 0.172 76 F C 1.221 176.696 175.800 -0.543 0.000 1.502 76 F CA -0.554 57.035 58.000 -0.685 0.000 1.099 76 F CB -0.545 37.642 39.000 -1.355 0.000 1.945 76 F HN -0.138 nan 8.300 nan 0.000 0.181 77 G N 2.099 110.603 108.800 -0.493 0.000 2.293 77 G HA2 -0.244 3.720 3.960 0.008 0.000 0.271 77 G HA3 -0.244 3.720 3.960 0.008 0.000 0.271 77 G C -0.118 174.861 174.900 0.132 0.000 0.857 77 G CA 0.179 45.241 45.100 -0.063 0.000 1.221 77 G HN 0.350 nan 8.290 nan 0.000 0.445 78 E N 1.414 121.801 120.200 0.311 0.000 3.125 78 E HA -0.014 4.341 4.350 0.008 0.000 0.304 78 E C 1.512 178.248 176.600 0.227 0.000 1.207 78 E CA 0.531 57.103 56.400 0.286 0.000 1.303 78 E CB -0.317 29.615 29.700 0.386 0.000 1.075 78 E HN 0.897 nan 8.360 nan 0.000 0.473 79 E N 0.677 120.988 120.200 0.184 0.000 2.458 79 E HA -0.117 4.238 4.350 0.008 0.000 0.264 79 E C -0.082 176.596 176.600 0.129 0.000 1.097 79 E CA 0.211 56.709 56.400 0.164 0.000 0.973 79 E CB 0.714 30.519 29.700 0.174 0.000 0.963 79 E HN 0.218 nan 8.360 nan 0.000 0.451 80 E N 2.316 122.584 120.200 0.113 0.000 2.167 80 E HA 0.233 4.588 4.350 0.008 0.000 0.247 80 E C -2.101 174.543 176.600 0.074 0.000 0.961 80 E CA -2.208 54.243 56.400 0.084 0.000 0.797 80 E CB 0.243 29.989 29.700 0.077 0.000 1.182 80 E HN 0.278 nan 8.360 nan 0.000 0.437 81 P HA -0.077 nan 4.420 nan 0.000 0.270 81 P C 0.351 177.675 177.300 0.040 0.000 1.181 81 P CA 0.600 63.727 63.100 0.045 0.000 0.767 81 P CB 0.657 32.363 31.700 0.011 0.000 0.799 82 G N -1.160 107.663 108.800 0.039 0.000 3.258 82 G HA2 0.199 4.164 3.960 0.008 0.000 0.175 82 G HA3 0.199 4.164 3.960 0.008 0.000 0.175 82 G C 0.302 175.219 174.900 0.028 0.000 1.261 82 G CA 0.678 45.798 45.100 0.034 0.000 0.881 82 G HN 0.718 nan 8.290 nan 0.000 0.851 83 T N -0.289 114.281 114.554 0.027 0.000 5.377 83 T HA 0.021 4.376 4.350 0.008 0.000 0.333 83 T C 0.523 175.233 174.700 0.017 0.000 0.912 83 T CA 0.205 62.315 62.100 0.018 0.000 0.401 83 T CB -1.229 67.660 68.868 0.035 0.000 0.499 83 T HN 0.065 nan 8.240 nan 0.000 0.234 84 N N 1.026 119.707 118.700 -0.032 0.000 2.409 84 N HA 0.010 4.755 4.740 0.008 0.000 0.179 84 N C -0.048 175.106 175.510 -0.593 0.000 1.032 84 N CA 0.444 53.367 53.050 -0.211 0.000 0.898 84 N CB -0.007 38.365 38.487 -0.191 0.000 0.971 84 N HN 0.500 nan 8.380 nan 0.000 0.441 85 D N 2.760 122.969 120.400 -0.319 0.000 2.449 85 D HA -0.013 4.631 4.640 0.008 0.000 0.278 85 D C -0.173 175.993 176.300 -0.224 0.000 1.417 85 D CA 0.878 54.711 54.000 -0.278 0.000 1.192 85 D CB -0.138 40.575 40.800 -0.145 0.000 1.129 85 D HN 0.057 nan 8.370 nan 0.000 0.539 86 Q N 2.200 121.814 119.800 -0.309 0.000 2.444 86 Q HA 0.311 4.656 4.340 0.008 0.000 0.251 86 Q C -0.042 175.939 176.000 -0.031 0.000 0.939 86 Q CA -0.248 55.499 55.803 -0.093 0.000 0.740 86 Q CB 1.562 30.346 28.738 0.075 0.000 1.308 86 Q HN 0.406 nan 8.270 nan 0.000 0.461 87 I N 1.366 121.926 120.570 -0.017 0.000 2.886 87 I HA 0.209 4.384 4.170 0.008 0.000 0.311 87 I C 0.698 176.832 176.117 0.029 0.000 1.287 87 I CA 0.104 61.411 61.300 0.012 0.000 0.995 87 I CB 0.822 38.813 38.000 -0.014 0.000 1.962 87 I HN 0.546 nan 8.210 nan 0.000 0.586 88 T N 0.438 115.024 114.554 0.053 0.000 3.415 88 T HA -0.004 4.351 4.350 0.008 0.000 0.275 88 T C -1.076 173.659 174.700 0.059 0.000 0.864 88 T CA 0.226 62.353 62.100 0.045 0.000 0.796 88 T CB 0.130 69.015 68.868 0.030 0.000 1.240 88 T HN 0.552 nan 8.240 nan 0.000 0.789 89 D N 0.571 121.026 120.400 0.091 0.000 3.491 89 D HA 0.167 4.811 4.640 0.008 0.000 0.240 89 D C -0.217 176.181 176.300 0.163 0.000 1.487 89 D CA -0.534 53.523 54.000 0.094 0.000 0.936 89 D CB -0.998 39.836 40.800 0.057 0.000 1.451 89 D HN 0.202 nan 8.370 nan 0.000 0.678 90 F N 1.329 121.281 119.950 0.003 0.000 2.602 90 F HA 0.259 4.791 4.527 0.008 0.000 0.284 90 F C 0.464 176.268 175.800 0.005 0.000 1.111 90 F CA 0.278 58.279 58.000 0.001 0.000 1.405 90 F CB 0.436 39.438 39.000 0.003 0.000 1.121 90 F HN 0.089 nan 8.300 nan 0.000 0.603 91 V N 0.472 120.318 119.914 -0.113 0.000 2.740 91 V HA 0.075 4.199 4.120 0.008 0.000 0.303 91 V C 0.758 176.747 176.094 -0.173 0.000 1.054 91 V CA -1.623 60.570 62.300 -0.179 0.000 1.106 91 V CB -0.119 31.714 31.823 0.017 0.000 0.957 91 V HN 0.307 nan 8.190 nan 0.000 0.486 92 c N 6.057 124.513 118.600 -0.240 0.000 2.519 92 c HA 0.164 4.739 4.570 0.008 0.000 0.402 92 c C 2.036 175.911 174.090 -0.358 0.000 1.475 92 c CA 0.635 56.724 56.329 -0.401 0.000 1.504 92 c CB -1.118 40.964 42.510 -0.714 0.000 2.454 92 c HN 1.277 nan 8.230 nan 0.000 0.615 93 T N 3.651 118.061 114.554 -0.239 0.000 3.509 93 T HA 0.161 4.516 4.350 0.008 0.000 0.250 93 T C 0.307 174.903 174.700 -0.173 0.000 1.076 93 T CA 0.082 62.106 62.100 -0.127 0.000 0.966 93 T CB -0.400 68.420 68.868 -0.079 0.000 1.046 93 T HN 0.898 nan 8.240 nan 0.000 0.591 94 R N -0.313 119.938 120.500 -0.416 0.000 2.728 94 R HA 0.447 4.791 4.340 0.008 0.000 0.259 94 R C -2.298 173.536 176.300 -0.775 0.000 1.057 94 R CA -0.814 55.071 56.100 -0.357 0.000 0.908 94 R CB 0.837 30.988 30.300 -0.247 0.000 1.259 94 R HN 0.236 nan 8.270 nan 0.000 0.472 95 F N 3.448 123.333 119.950 -0.108 0.000 3.090 95 F HA 0.258 4.790 4.527 0.008 0.000 0.381 95 F C -0.346 175.347 175.800 -0.178 0.000 1.231 95 F CA -0.764 57.155 58.000 -0.136 0.000 1.177 95 F CB 1.669 40.612 39.000 -0.095 0.000 1.598 95 F HN 0.311 nan 8.300 nan 0.000 0.589 96 K N 1.085 121.426 120.400 -0.098 0.000 2.171 96 K HA 0.584 4.909 4.320 0.008 0.000 0.274 96 K C -0.268 176.219 176.600 -0.189 0.000 1.110 96 K CA -0.094 56.115 56.287 -0.130 0.000 0.952 96 K CB 0.476 32.899 32.500 -0.127 0.000 1.309 96 K HN 0.448 nan 8.250 nan 0.000 0.414 97 S N 1.342 116.878 115.700 -0.273 0.000 2.607 97 S HA 0.237 4.712 4.470 0.008 0.000 0.273 97 S C 0.127 174.444 174.600 -0.471 0.000 1.148 97 S CA -0.931 56.985 58.200 -0.473 0.000 0.833 97 S CB 1.659 64.282 63.200 -0.962 0.000 1.130 97 S HN 0.426 nan 8.310 nan 0.000 0.470 98 E N 0.785 120.761 120.200 -0.375 0.000 2.017 98 E HA 0.141 4.496 4.350 0.008 0.000 0.193 98 E C 0.559 177.079 176.600 -0.134 0.000 0.997 98 E CA 1.471 57.833 56.400 -0.062 0.000 0.804 98 E CB -0.483 29.390 29.700 0.288 0.000 0.757 98 E HN 0.687 nan 8.360 nan 0.000 0.448 99 F N 0.861 120.612 119.950 -0.332 0.000 2.485 99 F HA 0.305 4.837 4.527 0.009 0.000 0.327 99 F C -1.936 173.715 175.800 -0.249 0.000 1.203 99 F CA -2.870 54.715 58.000 -0.692 0.000 1.295 99 F CB -0.869 37.568 39.000 -0.938 0.000 1.191 99 F HN -0.152 nan 8.300 nan 0.000 0.588 100 P HA 0.276 nan 4.420 nan 0.000 0.276 100 P C -0.741 176.492 177.300 -0.111 0.000 1.235 100 P CA 0.115 63.135 63.100 -0.134 0.000 0.772 100 P CB 1.337 32.949 31.700 -0.146 0.000 0.871 101 I N 3.864 124.272 120.570 -0.269 0.000 2.382 101 I HA 0.275 4.450 4.170 0.008 0.000 0.286 101 I C 0.497 176.380 176.117 -0.390 0.000 1.002 101 I CA -0.815 60.354 61.300 -0.217 0.000 1.135 101 I CB 0.698 38.571 38.000 -0.212 0.000 1.288 101 I HN 0.167 nan 8.210 nan 0.000 0.448 102 F N 3.001 122.700 119.950 -0.418 0.000 2.234 102 F HA 0.229 4.761 4.527 0.007 0.000 0.292 102 F C 1.028 176.685 175.800 -0.238 0.000 1.187 102 F CA -0.311 57.486 58.000 -0.338 0.000 1.128 102 F CB 0.173 38.855 39.000 -0.530 0.000 1.507 102 F HN 0.368 nan 8.300 nan 0.000 0.512 103 D N 0.753 121.230 120.400 0.129 0.000 2.399 103 D HA 0.023 4.668 4.640 0.008 0.000 0.241 103 D C -0.364 175.989 176.300 0.088 0.000 1.133 103 D CA -0.235 53.813 54.000 0.080 0.000 0.890 103 D CB 0.546 41.418 40.800 0.120 0.000 1.201 103 D HN 0.404 nan 8.370 nan 0.000 0.432 104 K N 3.683 124.101 120.400 0.030 0.000 2.451 104 K HA 0.185 4.510 4.320 0.008 0.000 0.280 104 K C -0.202 176.428 176.600 0.049 0.000 1.020 104 K CA -0.278 56.024 56.287 0.024 0.000 1.008 104 K CB 0.301 32.813 32.500 0.020 0.000 0.917 104 K HN 0.486 nan 8.250 nan 0.000 0.478 105 I N 0.637 121.226 120.570 0.031 0.000 3.095 105 I HA 0.448 4.623 4.170 0.008 0.000 0.310 105 I C -1.574 174.475 176.117 -0.113 0.000 1.196 105 I CA -0.885 60.403 61.300 -0.021 0.000 0.985 105 I CB 1.875 39.868 38.000 -0.011 0.000 1.250 105 I HN 0.566 nan 8.210 nan 0.000 0.446 106 D N 2.670 122.990 120.400 -0.134 0.000 2.210 106 D HA 0.434 5.079 4.640 0.008 0.000 0.249 106 D C 1.237 177.383 176.300 -0.255 0.000 1.078 106 D CA -0.151 53.739 54.000 -0.184 0.000 0.875 106 D CB 2.191 42.909 40.800 -0.137 0.000 1.175 106 D HN 0.472 nan 8.370 nan 0.000 0.440 107 V N -0.298 119.431 119.914 -0.309 0.000 3.263 107 V HA 0.273 4.397 4.120 0.008 0.000 0.248 107 V C 0.417 176.444 176.094 -0.110 0.000 1.145 107 V CA 0.395 62.471 62.300 -0.374 0.000 1.107 107 V CB -0.092 31.425 31.823 -0.510 0.000 0.797 107 V HN 0.254 nan 8.190 nan 0.000 0.467 108 N N 0.318 118.961 118.700 -0.096 0.000 2.453 108 N HA 0.678 5.423 4.740 0.008 0.000 0.290 108 N C 0.243 175.719 175.510 -0.057 0.000 1.250 108 N CA 0.729 53.760 53.050 -0.032 0.000 0.815 108 N CB 1.722 40.212 38.487 0.005 0.000 1.381 108 N HN 0.644 nan 8.380 nan 0.000 0.510 109 G N 0.216 109.003 108.800 -0.023 0.000 2.828 109 G HA2 -0.264 3.701 3.960 0.008 0.000 0.463 109 G HA3 -0.264 3.701 3.960 0.008 0.000 0.463 109 G C 0.703 175.591 174.900 -0.020 0.000 1.394 109 G CA 0.434 45.520 45.100 -0.024 0.000 0.862 109 G HN 0.712 nan 8.290 nan 0.000 0.540 110 E N -0.148 120.043 120.200 -0.015 0.000 2.132 110 E HA -0.299 4.056 4.350 0.008 0.000 0.218 110 E C 1.584 178.177 176.600 -0.011 0.000 1.058 110 E CA 2.006 58.400 56.400 -0.009 0.000 0.882 110 E CB -0.205 29.489 29.700 -0.010 0.000 0.774 110 E HN 0.494 nan 8.360 nan 0.000 0.467 111 N N 0.455 119.142 118.700 -0.022 0.000 2.375 111 N HA 0.138 4.883 4.740 0.008 0.000 0.220 111 N C -0.601 174.889 175.510 -0.034 0.000 1.170 111 N CA 0.526 53.563 53.050 -0.022 0.000 0.833 111 N CB 0.486 38.957 38.487 -0.025 0.000 1.069 111 N HN 0.171 nan 8.380 nan 0.000 0.479 112 A N 0.813 123.613 122.820 -0.034 0.000 2.531 112 A HA 0.092 4.416 4.320 0.008 0.000 0.236 112 A C 0.863 178.424 177.584 -0.038 0.000 1.062 112 A CA -0.113 51.896 52.037 -0.047 0.000 0.760 112 A CB 0.213 19.198 19.000 -0.024 0.000 0.995 112 A HN 0.240 nan 8.150 nan 0.000 0.501 113 S N 2.995 118.654 115.700 -0.069 0.000 2.537 113 S HA 0.197 4.672 4.470 0.008 0.000 0.286 113 S C -1.353 173.207 174.600 -0.067 0.000 1.299 113 S CA -0.859 57.300 58.200 -0.068 0.000 1.067 113 S CB 0.298 63.422 63.200 -0.126 0.000 0.864 113 S HN 0.474 nan 8.310 nan 0.000 0.494 114 P HA -0.134 nan 4.420 nan 0.000 0.217 114 P C 1.473 178.545 177.300 -0.381 0.000 1.148 114 P CA 0.586 63.679 63.100 -0.010 0.000 0.828 114 P CB 0.061 31.902 31.700 0.234 0.000 0.783 115 L N -1.614 119.239 121.223 -0.616 0.000 1.976 115 L HA -0.170 4.175 4.340 0.008 0.000 0.209 115 L C 2.181 178.711 176.870 -0.566 0.000 1.071 115 L CA 1.951 56.216 54.840 -0.958 0.000 0.746 115 L CB -1.655 39.962 42.059 -0.737 0.000 0.890 115 L HN -0.086 nan 8.230 nan 0.000 0.432 116 Y N 0.381 120.390 120.300 -0.485 0.000 2.207 116 Y HA -0.245 4.310 4.550 0.008 0.000 0.287 116 Y C 2.771 178.517 175.900 -0.258 0.000 1.156 116 Y CA 1.895 59.763 58.100 -0.385 0.000 1.182 116 Y CB -0.399 37.892 38.460 -0.282 0.000 0.979 116 Y HN 0.216 nan 8.280 nan 0.000 0.521 117 R N -1.233 119.234 120.500 -0.056 0.000 2.103 117 R HA -0.237 4.108 4.340 0.008 0.000 0.242 117 R C 2.172 178.441 176.300 -0.051 0.000 1.142 117 R CA 2.020 58.108 56.100 -0.021 0.000 0.960 117 R CB -0.826 29.487 30.300 0.021 0.000 0.858 117 R HN 0.373 nan 8.270 nan 0.000 0.439 118 F N 1.237 121.035 119.950 -0.253 0.000 2.146 118 F HA -0.077 4.454 4.527 0.008 0.000 0.298 118 F C 1.844 177.472 175.800 -0.286 0.000 1.096 118 F CA 1.217 59.084 58.000 -0.221 0.000 1.275 118 F CB -0.127 38.716 39.000 -0.263 0.000 1.008 118 F HN -0.108 nan 8.300 nan 0.000 0.480 119 L N 0.347 121.336 121.223 -0.390 0.000 2.187 119 L HA -0.234 4.110 4.340 0.008 0.000 0.213 119 L C 2.179 178.789 176.870 -0.433 0.000 1.100 119 L CA 1.440 55.881 54.840 -0.667 0.000 0.765 119 L CB -0.670 40.542 42.059 -1.411 0.000 0.904 119 L HN 0.123 nan 8.230 nan 0.000 0.437 120 K N -0.031 120.214 120.400 -0.258 0.000 2.365 120 K HA -0.024 4.301 4.320 0.008 0.000 0.199 120 K C 1.800 178.367 176.600 -0.055 0.000 1.045 120 K CA 0.688 56.963 56.287 -0.021 0.000 0.962 120 K CB 0.074 32.586 32.500 0.019 0.000 0.759 120 K HN 0.336 nan 8.250 nan 0.000 0.469 121 L N 0.475 121.563 121.223 -0.225 0.000 2.509 121 L HA 0.083 4.428 4.340 0.008 0.000 0.222 121 L C 1.235 177.905 176.870 -0.335 0.000 1.123 121 L CA -0.449 54.240 54.840 -0.253 0.000 0.856 121 L CB -0.440 41.425 42.059 -0.323 0.000 0.985 121 L HN 0.087 nan 8.230 nan 0.000 0.456 122 G N 0.490 109.096 108.800 -0.324 0.000 2.464 122 G HA2 -0.066 3.899 3.960 0.008 0.000 0.231 122 G HA3 -0.066 3.899 3.960 0.008 0.000 0.231 122 G C 0.347 174.851 174.900 -0.660 0.000 1.267 122 G CA -0.281 44.612 45.100 -0.345 0.000 0.863 122 G HN 0.249 nan 8.290 nan 0.000 0.559 123 K N 1.724 121.609 120.400 -0.858 0.000 3.278 123 K HA -0.160 4.165 4.320 0.008 0.000 0.270 123 K C -0.029 176.229 176.600 -0.570 0.000 0.955 123 K CA 1.083 56.734 56.287 -1.059 0.000 0.723 123 K CB -1.154 30.669 32.500 -1.130 0.000 1.382 123 K HN 0.960 nan 8.250 nan 0.000 0.461 124 W N -1.211 119.928 121.300 -0.269 0.000 5.121 124 W HA -0.287 4.377 4.660 0.007 0.000 0.372 124 W C 1.170 177.584 176.519 -0.175 0.000 1.394 124 W CA 1.341 58.573 57.345 -0.189 0.000 0.885 124 W CB -2.520 26.848 29.460 -0.154 0.000 2.520 124 W HN 0.911 nan 8.180 nan 0.000 1.455 125 G N -1.190 107.559 108.800 -0.085 0.000 2.179 125 G HA2 -0.383 3.581 3.960 0.008 0.000 0.260 125 G HA3 -0.383 3.581 3.960 0.008 0.000 0.260 125 G C 0.805 175.686 174.900 -0.031 0.000 0.977 125 G CA 0.165 45.241 45.100 -0.040 0.000 0.641 125 G HN 0.308 nan 8.290 nan 0.000 0.533 126 I N 0.225 120.721 120.570 -0.124 0.000 2.335 126 I HA -0.027 4.148 4.170 0.008 0.000 0.251 126 I C 2.205 178.379 176.117 0.096 0.000 1.129 126 I CA 1.263 62.512 61.300 -0.086 0.000 1.402 126 I CB -0.954 36.895 38.000 -0.251 0.000 1.069 126 I HN 0.427 nan 8.210 nan 0.000 0.424 127 F N 0.175 120.117 119.950 -0.014 0.000 2.692 127 F HA 0.202 4.733 4.527 0.007 0.000 0.303 127 F C 2.171 177.982 175.800 0.018 0.000 1.114 127 F CA -0.292 57.705 58.000 -0.006 0.000 1.361 127 F CB -0.174 38.860 39.000 0.055 0.000 1.063 127 F HN 0.047 nan 8.300 nan 0.000 0.550 128 G N -0.222 108.673 108.800 0.158 0.000 2.625 128 G HA2 -0.138 3.827 3.960 0.008 0.000 0.214 128 G HA3 -0.138 3.827 3.960 0.008 0.000 0.214 128 G C 0.418 175.380 174.900 0.102 0.000 1.132 128 G CA 0.025 45.186 45.100 0.101 0.000 0.782 128 G HN 0.164 nan 8.290 nan 0.000 0.538 129 D N 0.908 121.372 120.400 0.107 0.000 2.368 129 D HA 0.097 4.742 4.640 0.008 0.000 0.240 129 D C -0.278 176.084 176.300 0.103 0.000 1.169 129 D CA 0.105 54.158 54.000 0.090 0.000 0.906 129 D CB 0.751 41.590 40.800 0.065 0.000 1.187 129 D HN -0.027 nan 8.370 nan 0.000 0.435 130 D N 0.256 120.722 120.400 0.110 0.000 2.372 130 D HA 0.128 4.772 4.640 0.008 0.000 0.243 130 D C 0.191 176.581 176.300 0.150 0.000 1.121 130 D CA -0.314 53.769 54.000 0.138 0.000 0.898 130 D CB 0.580 41.467 40.800 0.145 0.000 1.202 130 D HN 0.095 nan 8.370 nan 0.000 0.428 131 I N 2.703 123.393 120.570 0.199 0.000 2.742 131 I HA -0.133 4.042 4.170 0.008 0.000 0.287 131 I C 1.616 177.825 176.117 0.153 0.000 1.186 131 I CA 0.606 62.004 61.300 0.164 0.000 1.417 131 I CB 0.372 38.518 38.000 0.243 0.000 1.377 131 I HN 0.269 nan 8.210 nan 0.000 0.556 132 Q N 5.114 124.942 119.800 0.046 0.000 2.119 132 Q HA 0.018 4.363 4.340 0.008 0.000 0.201 132 Q C 0.202 176.267 176.000 0.109 0.000 0.972 132 Q CA 1.551 57.431 55.803 0.129 0.000 0.847 132 Q CB 0.290 29.125 28.738 0.161 0.000 0.903 132 Q HN 0.762 nan 8.270 nan 0.000 0.433 133 W N -1.268 119.653 121.300 -0.632 0.000 2.733 133 W HA 0.221 4.886 4.660 0.007 0.000 0.441 133 W C -1.341 174.474 176.519 -1.173 0.000 1.036 133 W CA -0.909 55.789 57.345 -1.078 0.000 1.208 133 W CB 0.399 29.635 29.460 -0.374 0.000 1.454 133 W HN -0.206 nan 8.180 nan 0.000 0.610 134 N N 1.275 119.319 118.700 -1.094 0.000 2.492 134 N HA 0.246 4.991 4.740 0.008 0.000 0.260 134 N C -0.947 174.324 175.510 -0.399 0.000 1.215 134 N CA 0.797 53.337 53.050 -0.849 0.000 0.923 134 N CB -0.052 37.904 38.487 -0.885 0.000 1.092 134 N HN 0.283 nan 8.380 nan 0.000 0.448 135 F N -1.571 118.292 119.950 -0.145 0.000 2.986 135 F HA -0.200 4.333 4.527 0.009 0.000 0.309 135 F C 0.320 176.064 175.800 -0.092 0.000 0.884 135 F CA -0.218 57.717 58.000 -0.109 0.000 1.263 135 F CB -2.277 36.658 39.000 -0.108 0.000 1.315 135 F HN 0.451 nan 8.300 nan 0.000 0.595 136 A N 0.113 122.936 122.820 0.006 0.000 2.363 136 A HA 0.707 5.031 4.320 0.008 0.000 0.270 136 A C 0.386 177.939 177.584 -0.052 0.000 1.121 136 A CA -0.408 51.590 52.037 -0.064 0.000 0.800 136 A CB 0.711 19.644 19.000 -0.111 0.000 1.052 136 A HN 0.225 nan 8.150 nan 0.000 0.493 137 K N 0.811 121.126 120.400 -0.142 0.000 2.164 137 K HA 0.702 5.027 4.320 0.008 0.000 0.258 137 K C -1.421 175.046 176.600 -0.223 0.000 0.951 137 K CA 0.071 56.300 56.287 -0.095 0.000 0.844 137 K CB 1.340 33.770 32.500 -0.115 0.000 1.099 137 K HN 0.504 nan 8.250 nan 0.000 0.435 138 F N 1.600 121.517 119.950 -0.055 0.000 2.565 138 F HA 0.498 5.030 4.527 0.009 0.000 0.313 138 F C -0.708 175.054 175.800 -0.063 0.000 1.091 138 F CA -0.810 57.112 58.000 -0.130 0.000 0.915 138 F CB 1.356 40.208 39.000 -0.247 0.000 1.208 138 F HN 0.076 nan 8.300 nan 0.000 0.453 139 L N 4.149 125.482 121.223 0.182 0.000 2.333 139 L HA 0.719 5.064 4.340 0.008 0.000 0.280 139 L C -1.177 175.747 176.870 0.089 0.000 1.004 139 L CA -0.972 53.938 54.840 0.117 0.000 0.820 139 L CB 1.912 44.057 42.059 0.144 0.000 1.247 139 L HN 0.271 nan 8.230 nan 0.000 0.416 140 V N 2.160 122.105 119.914 0.052 0.000 2.555 140 V HA 0.345 4.470 4.120 0.008 0.000 0.302 140 V C -0.130 175.992 176.094 0.046 0.000 1.038 140 V CA -0.990 61.333 62.300 0.039 0.000 0.887 140 V CB 1.887 33.718 31.823 0.014 0.000 0.991 140 V HN 0.881 nan 8.190 nan 0.000 0.434 141 N N 3.590 122.315 118.700 0.042 0.000 2.327 141 N HA 0.201 4.946 4.740 0.008 0.000 0.257 141 N C 0.547 176.104 175.510 0.079 0.000 1.281 141 N CA -0.566 52.514 53.050 0.049 0.000 0.942 141 N CB 0.388 38.897 38.487 0.036 0.000 1.199 141 N HN 0.507 nan 8.380 nan 0.000 0.532 142 K N -1.219 119.237 120.400 0.092 0.000 2.442 142 K HA -0.097 4.228 4.320 0.008 0.000 0.198 142 K C -0.253 176.467 176.600 0.201 0.000 1.044 142 K CA 1.314 57.688 56.287 0.145 0.000 0.948 142 K CB -0.207 32.359 32.500 0.109 0.000 0.762 142 K HN 0.562 nan 8.250 nan 0.000 0.472 143 D N -0.685 119.775 120.400 0.101 0.000 2.349 143 D HA 0.079 4.723 4.640 0.008 0.000 0.214 143 D C 0.647 176.817 176.300 -0.217 0.000 1.063 143 D CA 0.373 54.402 54.000 0.049 0.000 0.847 143 D CB 0.876 41.689 40.800 0.022 0.000 0.933 143 D HN 0.262 nan 8.370 nan 0.000 0.513 144 G N 0.704 109.325 108.800 -0.299 0.000 2.137 144 G HA2 -0.254 3.711 3.960 0.008 0.000 0.237 144 G HA3 -0.254 3.711 3.960 0.008 0.000 0.237 144 G C -0.054 174.763 174.900 -0.138 0.000 1.002 144 G CA -0.319 44.475 45.100 -0.511 0.000 0.702 144 G HN 0.152 nan 8.290 nan 0.000 0.515 145 Q N -0.107 119.666 119.800 -0.045 0.000 2.256 145 Q HA 0.510 4.855 4.340 0.008 0.000 0.257 145 Q C 0.475 176.485 176.000 0.017 0.000 0.936 145 Q CA -0.678 55.131 55.803 0.010 0.000 0.903 145 Q CB 2.160 30.880 28.738 -0.029 0.000 1.263 145 Q HN 0.289 nan 8.270 nan 0.000 0.440 146 V N 3.601 123.523 119.914 0.013 0.000 2.403 146 V HA -0.008 4.117 4.120 0.008 0.000 0.265 146 V C 1.332 177.511 176.094 0.142 0.000 1.034 146 V CA 0.152 62.491 62.300 0.065 0.000 1.036 146 V CB -0.004 31.851 31.823 0.052 0.000 1.032 146 V HN 0.617 nan 8.190 nan 0.000 0.478 147 V N 3.562 123.563 119.914 0.145 0.000 2.374 147 V HA 0.087 4.212 4.120 0.008 0.000 0.241 147 V C 0.538 176.777 176.094 0.242 0.000 1.034 147 V CA 1.146 63.533 62.300 0.144 0.000 1.037 147 V CB -0.116 31.756 31.823 0.083 0.000 0.682 147 V HN 0.887 nan 8.190 nan 0.000 0.463 148 D N -1.466 119.002 120.400 0.114 0.000 2.531 148 D HA 0.665 5.310 4.640 0.008 0.000 0.244 148 D C -0.446 175.468 176.300 -0.643 0.000 1.090 148 D CA -0.574 53.330 54.000 -0.161 0.000 0.989 148 D CB 1.881 42.598 40.800 -0.138 0.000 1.433 148 D HN -0.085 nan 8.370 nan 0.000 0.492 149 R N 0.685 120.494 120.500 -1.152 0.000 2.584 149 R HA 0.443 4.788 4.340 0.008 0.000 0.276 149 R C -1.810 173.842 176.300 -1.080 0.000 1.046 149 R CA -0.655 54.676 56.100 -1.282 0.000 0.906 149 R CB 1.236 30.435 30.300 -1.834 0.000 1.215 149 R HN 0.512 nan 8.270 nan 0.000 0.449 150 Y N 1.387 121.334 120.300 -0.588 0.000 2.545 150 Y HA 0.399 4.953 4.550 0.006 0.000 0.348 150 Y C -0.356 175.332 175.900 -0.353 0.000 1.002 150 Y CA -0.854 57.051 58.100 -0.324 0.000 1.039 150 Y CB 1.137 39.484 38.460 -0.188 0.000 1.271 150 Y HN 0.403 nan 8.280 nan 0.000 0.467 151 Y N 2.430 122.719 120.300 -0.017 0.000 2.379 151 Y HA 0.122 4.676 4.550 0.007 0.000 0.337 151 Y C -1.292 174.607 175.900 -0.001 0.000 1.238 151 Y CA -1.176 56.904 58.100 -0.034 0.000 1.405 151 Y CB 0.329 38.775 38.460 -0.023 0.000 1.310 151 Y HN 0.457 nan 8.280 nan 0.000 0.569 152 P HA -0.226 nan 4.420 nan 0.000 0.217 152 P C 1.241 178.620 177.300 0.133 0.000 1.151 152 P CA 2.592 65.777 63.100 0.142 0.000 0.849 152 P CB -0.102 31.710 31.700 0.186 0.000 0.787 153 T N -5.753 108.879 114.554 0.130 0.000 3.155 153 T HA -0.011 4.344 4.350 0.008 0.000 0.264 153 T C 0.584 175.312 174.700 0.046 0.000 1.160 153 T CA 0.564 62.706 62.100 0.070 0.000 1.075 153 T CB -1.176 67.715 68.868 0.039 0.000 0.921 153 T HN -0.023 nan 8.240 nan 0.000 0.533 154 T N 3.739 118.329 114.554 0.059 0.000 2.738 154 T HA 0.444 4.799 4.350 0.008 0.000 0.298 154 T C 0.320 174.987 174.700 -0.055 0.000 0.962 154 T CA -0.600 61.513 62.100 0.021 0.000 0.972 154 T CB 0.854 69.769 68.868 0.078 0.000 0.928 154 T HN 0.587 nan 8.240 nan 0.000 0.474 155 S N 4.354 120.014 115.700 -0.067 0.000 2.558 155 S HA 0.095 4.570 4.470 0.008 0.000 0.288 155 S C -1.699 172.818 174.600 -0.139 0.000 1.318 155 S CA -0.978 57.159 58.200 -0.104 0.000 1.056 155 S CB 0.646 63.798 63.200 -0.080 0.000 0.853 155 S HN 0.293 nan 8.310 nan 0.000 0.505 156 P HA -0.141 nan 4.420 nan 0.000 0.216 156 P C 1.360 178.576 177.300 -0.141 0.000 1.154 156 P CA 0.777 63.769 63.100 -0.180 0.000 0.865 156 P CB -0.048 31.554 31.700 -0.164 0.000 0.789 157 L N -1.083 120.087 121.223 -0.088 0.000 2.187 157 L HA -0.116 4.228 4.340 0.008 0.000 0.213 157 L C 2.074 178.911 176.870 -0.055 0.000 1.100 157 L CA 1.794 56.607 54.840 -0.045 0.000 0.765 157 L CB -1.654 40.389 42.059 -0.026 0.000 0.904 157 L HN -0.074 nan 8.230 nan 0.000 0.437 158 S N -1.028 114.620 115.700 -0.087 0.000 2.561 158 S HA 0.057 4.532 4.470 0.008 0.000 0.225 158 S C 1.434 175.961 174.600 -0.121 0.000 0.977 158 S CA 0.220 58.375 58.200 -0.074 0.000 0.926 158 S CB -0.035 63.133 63.200 -0.053 0.000 0.769 158 S HN 0.202 nan 8.310 nan 0.000 0.533 159 L N 0.931 122.025 121.223 -0.215 0.000 2.628 159 L HA 0.310 4.655 4.340 0.008 0.000 0.229 159 L C 1.864 178.639 176.870 -0.159 0.000 1.137 159 L CA 0.431 55.084 54.840 -0.311 0.000 0.909 159 L CB -0.433 41.294 42.059 -0.554 0.000 1.137 159 L HN 0.198 nan 8.230 nan 0.000 0.470 160 E N 0.671 120.821 120.200 -0.083 0.000 2.051 160 E HA -0.275 4.080 4.350 0.008 0.000 0.192 160 E C 2.314 178.877 176.600 -0.061 0.000 0.991 160 E CA 1.226 57.601 56.400 -0.042 0.000 0.799 160 E CB 0.102 29.834 29.700 0.054 0.000 0.748 160 E HN 0.382 nan 8.360 nan 0.000 0.449 161 R N 0.333 120.820 120.500 -0.022 0.000 2.105 161 R HA -0.179 4.166 4.340 0.008 0.000 0.239 161 R C 1.504 177.795 176.300 -0.015 0.000 1.135 161 R CA 2.090 58.186 56.100 -0.007 0.000 0.967 161 R CB -0.048 30.262 30.300 0.017 0.000 0.861 161 R HN 0.228 nan 8.270 nan 0.000 0.442 162 D N 0.175 120.572 120.400 -0.004 0.000 2.194 162 D HA -0.088 4.557 4.640 0.008 0.000 0.204 162 D C 1.950 178.226 176.300 -0.038 0.000 0.964 162 D CA 0.669 54.681 54.000 0.022 0.000 0.846 162 D CB 0.071 40.946 40.800 0.125 0.000 0.962 162 D HN 0.222 nan 8.370 nan 0.000 0.490 163 I N 1.489 121.990 120.570 -0.115 0.000 2.113 163 I HA -0.224 3.951 4.170 0.008 0.000 0.238 163 I C 2.431 178.390 176.117 -0.263 0.000 1.070 163 I CA 1.050 62.223 61.300 -0.212 0.000 1.332 163 I CB -0.862 36.924 38.000 -0.356 0.000 1.044 163 I HN -0.016 nan 8.210 nan 0.000 0.402 164 K N 0.694 120.919 120.400 -0.292 0.000 2.000 164 K HA -0.256 4.068 4.320 0.008 0.000 0.218 164 K C 2.190 178.730 176.600 -0.101 0.000 1.053 164 K CA 1.957 58.114 56.287 -0.216 0.000 0.946 164 K CB -0.114 32.328 32.500 -0.097 0.000 0.723 164 K HN 0.342 nan 8.250 nan 0.000 0.446 165 Q N 0.074 119.841 119.800 -0.055 0.000 2.045 165 Q HA -0.216 4.129 4.340 0.008 0.000 0.206 165 Q C 2.168 178.156 176.000 -0.019 0.000 0.991 165 Q CA 1.492 57.282 55.803 -0.020 0.000 0.851 165 Q CB -0.272 28.466 28.738 -0.000 0.000 0.911 165 Q HN 0.252 nan 8.270 nan 0.000 0.418 166 L N 0.544 121.752 121.223 -0.025 0.000 2.351 166 L HA -0.161 4.184 4.340 0.008 0.000 0.220 166 L C 1.771 178.632 176.870 -0.014 0.000 1.127 166 L CA 1.453 56.286 54.840 -0.011 0.000 0.786 166 L CB -0.159 41.894 42.059 -0.010 0.000 0.914 166 L HN 0.190 nan 8.230 nan 0.000 0.443 167 L N -1.441 119.759 121.223 -0.038 0.000 2.585 167 L HA 0.093 4.437 4.340 0.008 0.000 0.226 167 L C 0.600 177.471 176.870 0.002 0.000 1.113 167 L CA 0.071 54.898 54.840 -0.020 0.000 0.876 167 L CB -0.042 41.987 42.059 -0.051 0.000 1.072 167 L HN 0.246 nan 8.230 nan 0.000 0.468 168 E N 0.378 120.578 120.200 0.000 0.000 2.694 168 E HA -0.225 4.130 4.350 0.008 0.000 0.272 168 E C 0.050 176.661 176.600 0.018 0.000 1.040 168 E CA 0.386 56.793 56.400 0.012 0.000 0.809 168 E CB -1.444 28.267 29.700 0.019 0.000 1.389 168 E HN 0.495 nan 8.360 nan 0.000 0.413 169 I N 0.000 120.579 120.570 0.015 0.000 2.984 169 I HA 0.000 4.175 4.170 0.008 0.000 0.288 169 I CA 0.000 61.320 61.300 0.034 0.000 1.566 169 I CB 0.000 38.034 38.000 0.057 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494