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 1wvq_1_C DATA FIRST_RESID 6 DATA SEQUENCE IKFELIDVPI PQGTNVIIGQ AHFIKTVEDL YEALVTSVPG VKFGIAFCEA DATA SEQUENCE SGKRLVRHEA NDEELRNLAI DLCKKIAAGX VFVIYIRNAW PINVLNAIKN DATA SEQUENCE VPEVVRIFAA TANPLKVIVA EVEPERRGVV GVVDGHSPLG VETEKDREER DATA SEQUENCE KKFLREVVKY KL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 175.861 176.117 -0.426 0.000 1.063 6 I CA 0.000 61.117 61.300 -0.306 0.000 1.566 6 I CB 0.000 37.779 38.000 -0.369 0.000 1.214 7 K N 5.303 125.450 120.400 -0.421 0.000 2.164 7 K HA 0.734 5.054 4.320 -0.000 0.000 0.258 7 K C -1.424 174.896 176.600 -0.466 0.000 0.951 7 K CA -0.642 55.444 56.287 -0.335 0.000 0.844 7 K CB 1.975 34.382 32.500 -0.155 0.000 1.099 7 K HN 0.177 nan 8.250 nan 0.000 0.435 8 F N 1.258 121.195 119.950 -0.022 0.000 2.443 8 F HA 0.345 4.872 4.527 0.000 0.000 0.335 8 F C 0.343 176.126 175.800 -0.029 0.000 1.104 8 F CA -0.636 57.347 58.000 -0.029 0.000 1.013 8 F CB 1.787 40.770 39.000 -0.028 0.000 1.136 8 F HN 0.499 nan 8.300 nan 0.000 0.470 9 E N 3.088 123.378 120.200 0.151 0.000 2.317 9 E HA 0.614 4.964 4.350 -0.000 0.000 0.270 9 E C -1.805 174.824 176.600 0.047 0.000 0.885 9 E CA -0.717 55.724 56.400 0.069 0.000 0.760 9 E CB 1.880 31.595 29.700 0.025 0.000 1.227 9 E HN 0.597 nan 8.360 nan 0.000 0.434 10 L N 4.567 125.804 121.223 0.023 0.000 2.307 10 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 10 L C -0.473 176.394 176.870 -0.004 0.000 1.023 10 L CA -0.804 54.037 54.840 0.001 0.000 0.810 10 L CB 1.329 43.385 42.059 -0.006 0.000 1.231 10 L HN 0.497 nan 8.230 nan 0.000 0.423 11 I N 1.977 122.539 120.570 -0.013 0.000 2.382 11 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 11 I C -0.513 175.601 176.117 -0.004 0.000 1.002 11 I CA -0.595 60.701 61.300 -0.008 0.000 1.135 11 I CB 1.889 39.881 38.000 -0.013 0.000 1.288 11 I HN 0.477 nan 8.210 nan 0.000 0.448 12 D N 5.592 125.996 120.400 0.006 0.000 2.350 12 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 12 D C -0.714 175.606 176.300 0.032 0.000 1.119 12 D CA 0.071 54.079 54.000 0.014 0.000 0.886 12 D CB 1.554 42.365 40.800 0.017 0.000 1.195 12 D HN 0.104 nan 8.370 nan 0.000 0.437 13 V N 6.022 125.961 119.914 0.041 0.000 2.328 13 V HA 0.328 4.448 4.120 -0.000 0.000 0.278 13 V C -2.009 174.151 176.094 0.111 0.000 1.021 13 V CA -1.559 60.788 62.300 0.078 0.000 0.838 13 V CB 1.283 33.139 31.823 0.056 0.000 0.999 13 V HN 0.558 nan 8.190 nan 0.000 0.447 14 P HA 0.409 nan 4.420 nan 0.000 0.276 14 P C -0.620 176.817 177.300 0.229 0.000 1.235 14 P CA 0.056 63.236 63.100 0.134 0.000 0.772 14 P CB 0.506 32.255 31.700 0.082 0.000 0.871 15 I N 4.867 125.545 120.570 0.178 0.000 2.583 15 I HA 0.244 4.413 4.170 -0.000 0.000 0.276 15 I C -2.307 173.897 176.117 0.145 0.000 1.089 15 I CA -2.138 59.297 61.300 0.225 0.000 1.103 15 I CB 1.695 39.797 38.000 0.169 0.000 1.209 15 I HN 0.143 nan 8.210 nan 0.000 0.484 16 P HA 0.098 nan 4.420 nan 0.000 0.269 16 P C -0.555 176.795 177.300 0.084 0.000 1.215 16 P CA -0.269 62.875 63.100 0.072 0.000 0.780 16 P CB 0.468 32.189 31.700 0.035 0.000 0.898 17 Q N 0.941 120.780 119.800 0.065 0.000 2.315 17 Q HA 0.250 4.590 4.340 -0.000 0.000 0.289 17 Q C 1.239 177.280 176.000 0.067 0.000 1.044 17 Q CA 1.099 56.943 55.803 0.068 0.000 0.920 17 Q CB -0.063 28.707 28.738 0.054 0.000 1.214 17 Q HN 0.879 nan 8.270 nan 0.000 0.392 18 G N 1.697 110.545 108.800 0.081 0.000 2.195 18 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.246 18 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.246 18 G C 0.263 175.201 174.900 0.063 0.000 0.984 18 G CA 0.302 45.440 45.100 0.063 0.000 0.633 18 G HN 0.777 nan 8.290 nan 0.000 0.525 19 T N -1.839 112.777 114.554 0.103 0.000 2.942 19 T HA 0.721 5.071 4.350 -0.000 0.000 0.289 19 T C -0.525 174.267 174.700 0.153 0.000 1.044 19 T CA -0.361 61.822 62.100 0.138 0.000 1.023 19 T CB 2.485 71.482 68.868 0.215 0.000 1.123 19 T HN 0.241 nan 8.240 nan 0.000 0.512 20 N N -0.516 118.269 118.700 0.142 0.000 2.229 20 N HA 0.655 5.394 4.740 -0.000 0.000 0.298 20 N C -1.735 173.778 175.510 0.004 0.000 1.114 20 N CA -0.705 52.405 53.050 0.100 0.000 0.776 20 N CB 2.452 41.015 38.487 0.127 0.000 1.501 20 N HN 0.642 nan 8.380 nan 0.000 0.474 21 V N 2.494 122.347 119.914 -0.101 0.000 2.628 21 V HA 0.636 4.756 4.120 -0.000 0.000 0.306 21 V C -1.199 174.811 176.094 -0.140 0.000 1.045 21 V CA -0.533 61.574 62.300 -0.322 0.000 0.905 21 V CB 1.201 32.694 31.823 -0.550 0.000 0.997 21 V HN 0.562 nan 8.190 nan 0.000 0.436 22 I N 7.032 127.536 120.570 -0.110 0.000 2.447 22 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 22 I C -0.827 175.280 176.117 -0.017 0.000 1.023 22 I CA -0.352 60.945 61.300 -0.004 0.000 1.083 22 I CB 1.895 39.945 38.000 0.084 0.000 1.245 22 I HN 0.414 nan 8.210 nan 0.000 0.434 23 I N 4.969 125.502 120.570 -0.061 0.000 2.509 23 I HA 0.783 4.952 4.170 -0.000 0.000 0.293 23 I C 0.373 176.308 176.117 -0.304 0.000 1.020 23 I CA -0.311 60.906 61.300 -0.138 0.000 1.088 23 I CB 2.081 40.075 38.000 -0.010 0.000 1.267 23 I HN 0.706 nan 8.210 nan 0.000 0.430 24 G N 4.090 112.333 108.800 -0.928 0.000 2.782 24 G HA2 0.523 4.482 3.960 -0.000 0.000 0.304 24 G HA3 0.523 4.482 3.960 -0.000 0.000 0.304 24 G C -2.050 172.356 174.900 -0.823 0.000 1.315 24 G CA -0.368 44.049 45.100 -1.139 0.000 0.791 24 G HN 0.499 nan 8.290 nan 0.000 0.519 25 Q N -1.002 118.560 119.800 -0.396 0.000 2.359 25 Q HA 0.680 5.020 4.340 -0.000 0.000 0.274 25 Q C -0.552 175.688 176.000 0.400 0.000 1.074 25 Q CA -0.542 55.341 55.803 0.132 0.000 0.810 25 Q CB 2.168 30.973 28.738 0.111 0.000 1.342 25 Q HN 1.026 nan 8.270 nan 0.000 0.427 26 A N 2.201 125.349 122.820 0.546 0.000 4.015 26 A HA 0.808 5.127 4.320 -0.000 0.000 0.233 26 A C -1.414 176.491 177.584 0.535 0.000 0.909 26 A CA -0.078 52.235 52.037 0.461 0.000 0.683 26 A CB 1.154 20.307 19.000 0.255 0.000 1.540 26 A HN 0.944 nan 8.150 nan 0.000 0.809 27 H N -2.637 116.597 119.070 0.274 0.000 2.883 27 H HA 0.550 5.106 4.556 -0.000 0.000 0.277 27 H C -0.590 174.941 175.328 0.338 0.000 1.451 27 H CA -0.439 55.826 56.048 0.361 0.000 1.157 27 H CB -0.086 29.818 29.762 0.236 0.000 1.851 27 H HN 1.768 nan 8.280 nan 0.000 0.566 28 F N 0.549 120.477 119.950 -0.036 0.000 2.018 28 F HA -0.246 4.281 4.527 -0.001 0.000 0.390 28 F C 0.996 176.684 175.800 -0.186 0.000 1.152 28 F CA 0.603 58.479 58.000 -0.206 0.000 1.260 28 F CB -0.344 38.308 39.000 -0.581 0.000 2.012 28 F HN 0.719 nan 8.300 nan 0.000 0.728 29 I N 3.895 124.109 120.570 -0.593 0.000 2.423 29 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 29 I C 2.293 178.022 176.117 -0.646 0.000 1.151 29 I CA 2.007 63.027 61.300 -0.466 0.000 1.421 29 I CB -0.293 37.495 38.000 -0.354 0.000 1.079 29 I HN 0.676 nan 8.210 nan 0.000 0.431 30 K N -0.097 119.693 120.400 -1.016 0.000 2.442 30 K HA -0.145 4.175 4.320 -0.000 0.000 0.198 30 K C 1.721 178.069 176.600 -0.420 0.000 1.044 30 K CA 1.348 57.293 56.287 -0.570 0.000 0.948 30 K CB -0.015 32.260 32.500 -0.376 0.000 0.762 30 K HN 0.330 nan 8.250 nan 0.000 0.472 31 T N 0.143 114.348 114.554 -0.581 0.000 2.665 31 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 31 T C 1.647 176.060 174.700 -0.478 0.000 1.035 31 T CA 1.568 63.287 62.100 -0.636 0.000 1.151 31 T CB -0.268 67.880 68.868 -1.200 0.000 0.862 31 T HN 0.128 nan 8.240 nan 0.000 0.438 32 V N 1.063 120.739 119.914 -0.397 0.000 2.343 32 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 32 V C 2.389 178.423 176.094 -0.101 0.000 1.051 32 V CA 1.881 64.079 62.300 -0.170 0.000 1.036 32 V CB -0.372 31.429 31.823 -0.037 0.000 0.654 32 V HN 0.534 nan 8.190 nan 0.000 0.451 33 E N -0.638 119.481 120.200 -0.134 0.000 2.072 33 E HA -0.194 4.155 4.350 -0.000 0.000 0.190 33 E C 1.919 178.502 176.600 -0.028 0.000 0.982 33 E CA 1.416 57.772 56.400 -0.074 0.000 0.803 33 E CB -0.156 29.477 29.700 -0.111 0.000 0.755 33 E HN 0.624 nan 8.360 nan 0.000 0.453 34 D N 0.775 121.111 120.400 -0.107 0.000 2.144 34 D HA -0.113 4.526 4.640 -0.000 0.000 0.199 34 D C 2.031 178.252 176.300 -0.132 0.000 0.984 34 D CA 0.728 54.665 54.000 -0.104 0.000 0.834 34 D CB -0.104 40.617 40.800 -0.133 0.000 0.955 34 D HN 0.144 nan 8.370 nan 0.000 0.465 35 L N -0.355 120.756 121.223 -0.187 0.000 2.109 35 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 35 L C 2.385 179.121 176.870 -0.223 0.000 1.086 35 L CA 0.731 55.426 54.840 -0.241 0.000 0.760 35 L CB -0.414 41.455 42.059 -0.317 0.000 0.910 35 L HN 0.065 nan 8.230 nan 0.000 0.437 36 Y N 1.274 121.442 120.300 -0.220 0.000 2.128 36 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 36 Y C 2.454 178.226 175.900 -0.214 0.000 1.154 36 Y CA 1.868 59.845 58.100 -0.206 0.000 1.149 36 Y CB -0.142 38.311 38.460 -0.011 0.000 0.976 36 Y HN 0.164 nan 8.280 nan 0.000 0.505 37 E N 0.094 120.302 120.200 0.014 0.000 2.077 37 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 37 E C 2.387 178.881 176.600 -0.178 0.000 0.989 37 E CA 0.919 57.291 56.400 -0.047 0.000 0.800 37 E CB -0.361 29.367 29.700 0.047 0.000 0.746 37 E HN 0.606 nan 8.360 nan 0.000 0.452 38 A N 1.181 123.887 122.820 -0.191 0.000 1.908 38 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 38 A C 2.175 179.609 177.584 -0.250 0.000 1.181 38 A CA 1.198 53.122 52.037 -0.189 0.000 0.627 38 A CB -0.588 18.304 19.000 -0.179 0.000 0.818 38 A HN 0.119 nan 8.150 nan 0.000 0.445 39 L N -1.315 119.659 121.223 -0.416 0.000 2.023 39 L HA -0.086 4.253 4.340 -0.000 0.000 0.205 39 L C 2.487 179.124 176.870 -0.388 0.000 1.073 39 L CA 1.116 55.656 54.840 -0.500 0.000 0.745 39 L CB -0.694 40.774 42.059 -0.984 0.000 0.900 39 L HN 0.273 nan 8.230 nan 0.000 0.435 40 V N 0.208 119.837 119.914 -0.474 0.000 2.594 40 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 40 V C 2.403 178.430 176.094 -0.112 0.000 1.069 40 V CA 2.359 64.535 62.300 -0.206 0.000 1.082 40 V CB -0.408 31.233 31.823 -0.303 0.000 0.680 40 V HN 0.740 nan 8.190 nan 0.000 0.469 41 T N -4.521 109.957 114.554 -0.127 0.000 3.107 41 T HA 0.101 4.451 4.350 -0.000 0.000 0.249 41 T C 1.669 176.334 174.700 -0.059 0.000 1.096 41 T CA 0.879 62.939 62.100 -0.067 0.000 1.012 41 T CB 0.402 69.237 68.868 -0.054 0.000 0.977 41 T HN 0.364 nan 8.240 nan 0.000 0.527 42 S N 0.399 116.054 115.700 -0.076 0.000 2.427 42 S HA 0.333 4.803 4.470 -0.000 0.000 0.224 42 S C 0.447 175.030 174.600 -0.027 0.000 1.047 42 S CA -0.044 58.124 58.200 -0.054 0.000 0.953 42 S CB 0.265 63.423 63.200 -0.069 0.000 0.824 42 S HN 0.407 nan 8.310 nan 0.000 0.502 43 V N 2.814 122.713 119.914 -0.024 0.000 2.668 43 V HA 0.381 4.501 4.120 -0.000 0.000 0.304 43 V C -2.886 173.208 176.094 0.001 0.000 1.071 43 V CA -2.075 60.222 62.300 -0.005 0.000 0.894 43 V CB 1.794 33.615 31.823 -0.004 0.000 1.008 43 V HN 0.041 nan 8.190 nan 0.000 0.425 44 P HA 0.317 nan 4.420 nan 0.000 0.271 44 P C 0.915 178.217 177.300 0.003 0.000 1.216 44 P CA 1.123 64.226 63.100 0.006 0.000 0.771 44 P CB 0.804 32.508 31.700 0.006 0.000 0.864 45 G N 1.661 110.465 108.800 0.007 0.000 2.148 45 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 45 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 45 G C 0.263 175.162 174.900 -0.001 0.000 0.981 45 G CA 0.028 45.126 45.100 -0.004 0.000 0.670 45 G HN 0.667 nan 8.290 nan 0.000 0.528 46 V N 0.349 120.283 119.914 0.034 0.000 2.740 46 V HA 0.525 4.644 4.120 -0.000 0.000 0.303 46 V C 0.163 176.314 176.094 0.096 0.000 1.054 46 V CA -0.058 62.286 62.300 0.074 0.000 1.106 46 V CB 1.063 32.961 31.823 0.125 0.000 0.957 46 V HN 0.212 nan 8.190 nan 0.000 0.486 47 K N 7.092 127.529 120.400 0.062 0.000 2.292 47 K HA 0.599 4.919 4.320 -0.000 0.000 0.257 47 K C -0.833 175.811 176.600 0.073 0.000 0.940 47 K CA -0.120 56.135 56.287 -0.053 0.000 0.811 47 K CB 1.725 34.190 32.500 -0.058 0.000 1.120 47 K HN 0.712 nan 8.250 nan 0.000 0.428 48 F N -1.988 117.975 119.950 0.022 0.000 2.741 48 F HA 0.745 5.271 4.527 -0.001 0.000 0.313 48 F C -0.571 175.287 175.800 0.096 0.000 1.153 48 F CA -1.353 56.682 58.000 0.059 0.000 0.931 48 F CB 1.479 40.496 39.000 0.028 0.000 1.335 48 F HN 0.403 nan 8.300 nan 0.000 0.460 49 G N 1.298 110.364 108.800 0.442 0.000 2.719 49 G HA2 0.690 4.650 3.960 -0.000 0.000 0.298 49 G HA3 0.690 4.650 3.960 -0.000 0.000 0.298 49 G C -1.998 173.151 174.900 0.414 0.000 1.433 49 G CA -0.874 44.442 45.100 0.360 0.000 1.034 49 G HN 0.774 nan 8.290 nan 0.000 0.517 50 I N 1.202 122.008 120.570 0.394 0.000 2.498 50 I HA 0.702 4.872 4.170 -0.000 0.000 0.290 50 I C 0.057 176.368 176.117 0.324 0.000 1.032 50 I CA -0.934 60.562 61.300 0.326 0.000 1.073 50 I CB 2.422 40.572 38.000 0.249 0.000 1.251 50 I HN 0.632 nan 8.210 nan 0.000 0.426 51 A N 5.564 128.581 122.820 0.329 0.000 2.449 51 A HA 0.850 5.170 4.320 -0.000 0.000 0.302 51 A C -1.665 176.159 177.584 0.401 0.000 1.048 51 A CA -0.413 51.820 52.037 0.326 0.000 0.708 51 A CB 1.610 20.755 19.000 0.242 0.000 1.274 51 A HN 0.586 nan 8.150 nan 0.000 0.410 52 F N 1.845 121.907 119.950 0.187 0.000 2.561 52 F HA 0.547 5.073 4.527 -0.001 0.000 0.313 52 F C -0.795 175.088 175.800 0.138 0.000 1.126 52 F CA -1.078 57.032 58.000 0.183 0.000 0.918 52 F CB 1.530 40.606 39.000 0.127 0.000 1.199 52 F HN 0.551 nan 8.300 nan 0.000 0.444 53 C N 5.627 124.579 119.300 -0.580 0.000 2.289 53 C HA 0.246 4.706 4.460 -0.000 0.000 0.340 53 C C 0.411 174.864 174.990 -0.895 0.000 1.152 53 C CA -0.606 58.084 59.018 -0.546 0.000 1.650 53 C CB -1.203 26.388 27.740 -0.250 0.000 2.203 53 C HN 0.818 nan 8.230 nan 0.000 0.511 54 E N 2.095 121.927 120.200 -0.613 0.000 2.417 54 E HA 0.233 4.583 4.350 -0.000 0.000 0.261 54 E C 0.764 177.251 176.600 -0.190 0.000 1.000 54 E CA -0.027 56.170 56.400 -0.339 0.000 0.919 54 E CB 0.613 30.261 29.700 -0.087 0.000 0.955 54 E HN 0.808 nan 8.360 nan 0.000 0.455 55 A N 3.908 126.666 122.820 -0.103 0.000 2.308 55 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 55 A C 0.289 177.877 177.584 0.007 0.000 1.216 55 A CA 0.490 52.505 52.037 -0.037 0.000 0.864 55 A CB 0.040 19.041 19.000 0.002 0.000 0.902 55 A HN 0.605 nan 8.150 nan 0.000 0.499 56 S N -3.581 112.132 115.700 0.022 0.000 2.840 56 S HA 0.751 5.221 4.470 -0.000 0.000 0.307 56 S C 0.841 175.459 174.600 0.030 0.000 1.180 56 S CA 0.108 58.328 58.200 0.034 0.000 0.846 56 S CB 0.561 63.796 63.200 0.058 0.000 1.233 56 S HN 1.878 nan 8.310 nan 0.000 0.548 57 G N 1.698 110.518 108.800 0.033 0.000 2.622 57 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.307 57 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.307 57 G C 0.478 175.389 174.900 0.018 0.000 1.226 57 G CA 0.726 45.844 45.100 0.029 0.000 0.997 57 G HN 0.882 nan 8.290 nan 0.000 0.551 58 K N 1.144 121.554 120.400 0.016 0.000 2.439 58 K HA 0.132 4.452 4.320 -0.000 0.000 0.197 58 K C 1.114 177.717 176.600 0.004 0.000 1.041 58 K CA 0.637 56.930 56.287 0.010 0.000 0.970 58 K CB -0.012 32.495 32.500 0.011 0.000 0.773 58 K HN 0.511 nan 8.250 nan 0.000 0.479 59 R N 0.809 121.308 120.500 -0.002 0.000 3.333 59 R HA -0.171 4.169 4.340 -0.000 0.000 0.256 59 R C -0.881 175.407 176.300 -0.021 0.000 1.010 59 R CA 0.245 56.333 56.100 -0.020 0.000 0.680 59 R CB -2.180 28.110 30.300 -0.016 0.000 1.102 59 R HN 0.175 nan 8.270 nan 0.000 0.440 60 L N 0.042 121.258 121.223 -0.011 0.000 2.322 60 L HA 0.403 4.743 4.340 -0.000 0.000 0.279 60 L C 0.757 177.633 176.870 0.009 0.000 1.036 60 L CA -1.131 53.714 54.840 0.008 0.000 0.807 60 L CB 1.639 43.715 42.059 0.028 0.000 1.226 60 L HN -0.159 nan 8.230 nan 0.000 0.433 61 V N 3.988 123.922 119.914 0.035 0.000 2.479 61 V HA 0.138 4.258 4.120 -0.000 0.000 0.281 61 V C 0.323 176.524 176.094 0.177 0.000 1.031 61 V CA -0.370 61.970 62.300 0.066 0.000 1.038 61 V CB 0.264 32.125 31.823 0.064 0.000 0.981 61 V HN 0.587 nan 8.190 nan 0.000 0.478 62 R N 4.391 125.008 120.500 0.196 0.000 2.368 62 R HA 0.565 4.905 4.340 -0.000 0.000 0.302 62 R C -0.369 176.105 176.300 0.290 0.000 1.002 62 R CA -0.516 55.711 56.100 0.211 0.000 0.929 62 R CB 1.361 31.782 30.300 0.202 0.000 1.073 62 R HN 1.049 nan 8.270 nan 0.000 0.464 63 H N -1.691 117.442 119.070 0.104 0.000 2.961 63 H HA 0.650 5.206 4.556 -0.000 0.000 0.371 63 H C -0.890 174.499 175.328 0.102 0.000 1.190 63 H CA -0.967 55.154 56.048 0.121 0.000 1.138 63 H CB 2.114 31.944 29.762 0.112 0.000 1.816 63 H HN 0.230 nan 8.280 nan 0.000 0.551 64 E N 0.647 120.986 120.200 0.232 0.000 2.383 64 E HA 0.763 5.113 4.350 -0.000 0.000 0.275 64 E C -1.216 175.612 176.600 0.380 0.000 0.918 64 E CA -0.822 55.707 56.400 0.216 0.000 0.764 64 E CB 2.750 32.589 29.700 0.231 0.000 1.252 64 E HN 0.957 nan 8.360 nan 0.000 0.449 65 A N 1.739 124.748 122.820 0.316 0.000 2.569 65 A HA 0.418 4.737 4.320 -0.000 0.000 0.292 65 A C -0.926 176.600 177.584 -0.097 0.000 1.032 65 A CA -0.626 51.492 52.037 0.134 0.000 0.669 65 A CB 0.759 19.831 19.000 0.121 0.000 1.290 65 A HN 0.614 nan 8.150 nan 0.000 0.422 66 N N 0.568 118.985 118.700 -0.472 0.000 2.197 66 N HA 0.187 4.927 4.740 -0.000 0.000 0.228 66 N C -0.871 174.486 175.510 -0.255 0.000 1.212 66 N CA 0.303 53.148 53.050 -0.341 0.000 0.883 66 N CB 1.153 39.362 38.487 -0.462 0.000 1.107 66 N HN 0.576 nan 8.380 nan 0.000 0.519 67 D N 0.489 120.764 120.400 -0.207 0.000 2.763 67 D HA 0.115 4.755 4.640 -0.000 0.000 0.235 67 D C 0.061 176.323 176.300 -0.064 0.000 1.334 67 D CA -0.133 53.795 54.000 -0.120 0.000 0.950 67 D CB 1.793 42.522 40.800 -0.120 0.000 1.433 67 D HN -0.187 nan 8.370 nan 0.000 0.580 68 E N 2.109 122.282 120.200 -0.045 0.000 2.110 68 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 68 E C 1.348 177.923 176.600 -0.042 0.000 0.988 68 E CA 0.788 57.170 56.400 -0.029 0.000 0.804 68 E CB 0.201 29.887 29.700 -0.024 0.000 0.745 68 E HN 0.718 nan 8.360 nan 0.000 0.458 69 E N 0.719 120.888 120.200 -0.052 0.000 2.051 69 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 69 E C 2.218 178.755 176.600 -0.104 0.000 0.991 69 E CA 0.859 57.215 56.400 -0.073 0.000 0.799 69 E CB -0.040 29.620 29.700 -0.065 0.000 0.748 69 E HN 0.202 nan 8.360 nan 0.000 0.449 70 L N 0.366 121.545 121.223 -0.074 0.000 2.141 70 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 70 L C 2.972 179.837 176.870 -0.009 0.000 1.094 70 L CA 0.901 55.706 54.840 -0.059 0.000 0.763 70 L CB -0.581 41.512 42.059 0.056 0.000 0.908 70 L HN 0.148 nan 8.230 nan 0.000 0.437 71 R N 0.860 121.369 120.500 0.015 0.000 2.073 71 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 71 R C 1.971 178.257 176.300 -0.023 0.000 1.134 71 R CA 1.833 57.964 56.100 0.052 0.000 0.952 71 R CB -0.138 30.199 30.300 0.062 0.000 0.850 71 R HN 0.410 nan 8.270 nan 0.000 0.433 72 N N 0.785 119.442 118.700 -0.072 0.000 2.331 72 N HA -0.110 4.629 4.740 -0.000 0.000 0.180 72 N C 1.900 177.344 175.510 -0.110 0.000 1.019 72 N CA 0.803 53.793 53.050 -0.099 0.000 0.881 72 N CB -0.139 38.294 38.487 -0.090 0.000 0.972 72 N HN 0.278 nan 8.380 nan 0.000 0.435 73 L N 0.648 121.756 121.223 -0.191 0.000 2.056 73 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 73 L C 2.403 179.209 176.870 -0.107 0.000 1.078 73 L CA 1.076 55.710 54.840 -0.345 0.000 0.749 73 L CB -0.426 41.079 42.059 -0.924 0.000 0.901 73 L HN 0.109 nan 8.230 nan 0.000 0.433 74 A N 0.187 123.045 122.820 0.063 0.000 1.898 74 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 74 A C 2.191 179.875 177.584 0.167 0.000 1.181 74 A CA 1.420 53.641 52.037 0.307 0.000 0.620 74 A CB -0.620 18.584 19.000 0.340 0.000 0.819 74 A HN 0.342 nan 8.150 nan 0.000 0.442 75 I N -0.404 120.200 120.570 0.056 0.000 2.179 75 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 75 I C 2.307 178.432 176.117 0.013 0.000 1.088 75 I CA 1.884 63.183 61.300 -0.001 0.000 1.357 75 I CB -0.416 37.505 38.000 -0.131 0.000 1.051 75 I HN 0.370 nan 8.210 nan 0.000 0.409 76 D N 0.922 121.323 120.400 0.003 0.000 2.104 76 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 76 D C 2.027 178.353 176.300 0.043 0.000 0.994 76 D CA 1.220 55.225 54.000 0.008 0.000 0.830 76 D CB -0.020 40.773 40.800 -0.011 0.000 0.959 76 D HN 0.110 nan 8.370 nan 0.000 0.452 77 L N -0.028 121.251 121.223 0.094 0.000 2.083 77 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 77 L C 2.206 179.122 176.870 0.077 0.000 1.083 77 L CA 1.411 56.317 54.840 0.110 0.000 0.752 77 L CB -0.647 41.532 42.059 0.201 0.000 0.899 77 L HN 0.252 nan 8.230 nan 0.000 0.433 78 C N -0.401 118.950 119.300 0.084 0.000 2.429 78 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 78 C C 2.703 177.708 174.990 0.026 0.000 1.262 78 C CA 0.893 59.947 59.018 0.060 0.000 1.733 78 C CB -0.785 27.000 27.740 0.076 0.000 2.010 78 C HN 0.499 nan 8.230 nan 0.000 0.483 79 K N 0.570 120.983 120.400 0.021 0.000 2.148 79 K HA -0.104 4.215 4.320 -0.000 0.000 0.204 79 K C 2.075 178.677 176.600 0.004 0.000 1.050 79 K CA 1.094 57.385 56.287 0.006 0.000 0.942 79 K CB -0.118 32.383 32.500 0.001 0.000 0.724 79 K HN 0.551 nan 8.250 nan 0.000 0.446 80 K N 0.683 121.090 120.400 0.011 0.000 2.062 80 K HA -0.024 4.295 4.320 -0.000 0.000 0.205 80 K C 2.136 178.735 176.600 -0.002 0.000 1.051 80 K CA 1.009 57.300 56.287 0.006 0.000 0.941 80 K CB -0.066 32.443 32.500 0.015 0.000 0.719 80 K HN 0.079 nan 8.250 nan 0.000 0.440 81 I N 1.080 121.649 120.570 -0.002 0.000 2.252 81 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 81 I C 0.934 177.038 176.117 -0.022 0.000 1.102 81 I CA 0.681 61.968 61.300 -0.020 0.000 1.385 81 I CB -0.348 37.636 38.000 -0.028 0.000 1.064 81 I HN 0.176 nan 8.210 nan 0.000 0.414 82 A N 1.071 123.882 122.820 -0.015 0.000 2.687 82 A HA -0.073 4.247 4.320 -0.000 0.000 0.299 82 A C 0.392 177.961 177.584 -0.025 0.000 1.497 82 A CA 0.664 52.689 52.037 -0.019 0.000 0.751 82 A CB -1.995 16.994 19.000 -0.018 0.000 1.048 82 A HN 0.581 nan 8.150 nan 0.000 0.464 83 A N -0.028 122.777 122.820 -0.025 0.000 2.343 83 A HA 0.806 5.125 4.320 -0.000 0.000 0.316 83 A C 0.926 178.500 177.584 -0.017 0.000 1.104 83 A CA 0.356 52.381 52.037 -0.020 0.000 0.768 83 A CB 0.671 19.657 19.000 -0.023 0.000 1.213 83 A HN 2.115 nan 8.150 nan 0.000 0.456 87 F N 3.110 123.238 119.950 0.298 0.000 2.577 87 F HA 1.008 5.536 4.527 0.000 0.000 0.318 87 F C -1.028 174.890 175.800 0.197 0.000 1.065 87 F CA -1.289 56.887 58.000 0.294 0.000 0.929 87 F CB 1.949 41.139 39.000 0.316 0.000 1.237 87 F HN 0.199 nan 8.300 nan 0.000 0.468 88 V N 3.931 124.097 119.914 0.419 0.000 2.638 88 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 88 V C -0.481 175.805 176.094 0.320 0.000 1.052 88 V CA -0.741 61.715 62.300 0.260 0.000 0.885 88 V CB 1.892 33.836 31.823 0.202 0.000 0.999 88 V HN 0.784 nan 8.190 nan 0.000 0.424 89 I N 4.332 125.029 120.570 0.212 0.000 2.498 89 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 89 I C -1.476 174.685 176.117 0.075 0.000 1.032 89 I CA -0.609 60.814 61.300 0.205 0.000 1.073 89 I CB 2.139 40.246 38.000 0.178 0.000 1.251 89 I HN 0.491 nan 8.210 nan 0.000 0.426 90 Y N 6.429 126.827 120.300 0.164 0.000 2.364 90 Y HA 0.672 5.222 4.550 -0.001 0.000 0.340 90 Y C -0.007 175.981 175.900 0.147 0.000 0.975 90 Y CA -0.764 57.415 58.100 0.132 0.000 1.089 90 Y CB 1.931 40.455 38.460 0.107 0.000 1.192 90 Y HN 0.349 nan 8.280 nan 0.000 0.454 91 I N 0.454 121.172 120.570 0.247 0.000 2.730 91 I HA 0.802 4.972 4.170 -0.000 0.000 0.298 91 I C -1.172 175.011 176.117 0.110 0.000 1.089 91 I CA -1.160 60.250 61.300 0.184 0.000 1.041 91 I CB 2.709 40.782 38.000 0.122 0.000 1.235 91 I HN 0.481 nan 8.210 nan 0.000 0.423 92 R N 2.827 123.364 120.500 0.061 0.000 2.795 92 R HA 0.486 4.826 4.340 -0.000 0.000 0.275 92 R C -0.528 175.726 176.300 -0.077 0.000 0.981 92 R CA -0.932 55.158 56.100 -0.016 0.000 0.917 92 R CB 1.443 31.740 30.300 -0.004 0.000 1.202 92 R HN 0.871 nan 8.270 nan 0.000 0.469 93 N N -0.906 117.692 118.700 -0.170 0.000 2.741 93 N HA -0.216 4.523 4.740 -0.000 0.000 0.250 93 N C -1.296 174.050 175.510 -0.273 0.000 1.115 93 N CA 1.456 54.375 53.050 -0.219 0.000 0.724 93 N CB -0.842 37.576 38.487 -0.115 0.000 1.090 93 N HN 0.717 nan 8.380 nan 0.000 0.558 94 A N -1.332 121.268 122.820 -0.366 0.000 2.599 94 A HA 0.612 4.932 4.320 -0.000 0.000 0.294 94 A C -1.437 175.965 177.584 -0.304 0.000 1.055 94 A CA -0.790 51.072 52.037 -0.292 0.000 0.683 94 A CB 1.171 20.122 19.000 -0.082 0.000 1.278 94 A HN 0.142 nan 8.150 nan 0.000 0.412 95 W N 0.740 122.074 121.300 0.057 0.000 2.578 95 W HA 0.441 5.100 4.660 -0.000 0.000 0.353 95 W C -2.177 174.360 176.519 0.029 0.000 1.088 95 W CA -1.967 55.413 57.345 0.057 0.000 1.235 95 W CB 1.281 30.788 29.460 0.077 0.000 1.362 95 W HN 0.510 nan 8.180 nan 0.000 0.592 96 P HA -0.222 nan 4.420 nan 0.000 0.216 96 P C 1.624 178.987 177.300 0.104 0.000 1.150 96 P CA 2.102 65.287 63.100 0.143 0.000 0.843 96 P CB 0.055 31.827 31.700 0.121 0.000 0.787 97 I N -3.447 117.189 120.570 0.109 0.000 2.700 97 I HA -0.200 3.969 4.170 -0.000 0.000 0.261 97 I C 1.287 177.419 176.117 0.024 0.000 1.219 97 I CA 1.705 63.022 61.300 0.028 0.000 1.463 97 I CB -1.064 36.905 38.000 -0.053 0.000 1.092 97 I HN -0.074 nan 8.210 nan 0.000 0.452 98 N N 1.053 119.803 118.700 0.083 0.000 2.409 98 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 98 N C 1.562 177.083 175.510 0.017 0.000 1.032 98 N CA 1.231 54.316 53.050 0.058 0.000 0.898 98 N CB 0.360 38.909 38.487 0.102 0.000 0.971 98 N HN 0.534 nan 8.380 nan 0.000 0.441 99 V N -3.396 116.526 119.914 0.013 0.000 3.451 99 V HA 0.256 4.376 4.120 -0.000 0.000 0.288 99 V C 1.431 177.513 176.094 -0.021 0.000 1.502 99 V CA -0.066 62.222 62.300 -0.021 0.000 1.026 99 V CB -0.411 31.385 31.823 -0.044 0.000 0.840 99 V HN 0.075 nan 8.190 nan 0.000 0.437 100 L N 1.041 122.264 121.223 0.001 0.000 2.042 100 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 100 L C 2.584 179.449 176.870 -0.008 0.000 1.076 100 L CA 2.210 57.053 54.840 0.004 0.000 0.749 100 L CB -0.616 41.453 42.059 0.016 0.000 0.893 100 L HN 0.384 nan 8.230 nan 0.000 0.432 101 N N -0.020 118.671 118.700 -0.016 0.000 2.188 101 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 101 N C 1.820 177.313 175.510 -0.028 0.000 1.018 101 N CA 1.371 54.409 53.050 -0.019 0.000 0.858 101 N CB -0.297 38.177 38.487 -0.021 0.000 0.989 101 N HN 0.311 nan 8.380 nan 0.000 0.426 102 A N 0.930 123.727 122.820 -0.038 0.000 1.902 102 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 102 A C 2.268 179.814 177.584 -0.063 0.000 1.181 102 A CA 0.910 52.916 52.037 -0.053 0.000 0.623 102 A CB -0.617 18.342 19.000 -0.068 0.000 0.818 102 A HN 0.228 nan 8.150 nan 0.000 0.443 103 I N -0.577 119.957 120.570 -0.061 0.000 2.252 103 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 103 I C 2.376 178.469 176.117 -0.039 0.000 1.102 103 I CA 1.528 62.786 61.300 -0.070 0.000 1.385 103 I CB -0.294 37.685 38.000 -0.035 0.000 1.064 103 I HN 0.288 nan 8.210 nan 0.000 0.414 104 K N 0.715 121.107 120.400 -0.014 0.000 2.103 104 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 104 K C 1.431 178.024 176.600 -0.012 0.000 1.048 104 K CA 1.235 57.520 56.287 -0.003 0.000 0.930 104 K CB -0.218 32.279 32.500 -0.005 0.000 0.716 104 K HN 0.341 nan 8.250 nan 0.000 0.444 105 N N 0.652 119.338 118.700 -0.024 0.000 2.398 105 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 105 N C -0.297 175.196 175.510 -0.029 0.000 1.122 105 N CA 0.218 53.254 53.050 -0.023 0.000 0.866 105 N CB 0.365 38.838 38.487 -0.024 0.000 0.970 105 N HN -0.090 nan 8.380 nan 0.000 0.462 106 V N 3.055 122.941 119.914 -0.046 0.000 2.521 106 V HA 0.031 4.151 4.120 -0.000 0.000 0.286 106 V C -1.156 174.927 176.094 -0.018 0.000 1.034 106 V CA -0.822 61.443 62.300 -0.058 0.000 1.045 106 V CB 1.315 33.065 31.823 -0.122 0.000 0.974 106 V HN -0.001 nan 8.190 nan 0.000 0.480 107 P HA -0.139 nan 4.420 nan 0.000 0.217 107 P C 1.187 178.578 177.300 0.151 0.000 1.148 107 P CA 1.018 64.152 63.100 0.056 0.000 0.828 107 P CB 0.354 32.087 31.700 0.055 0.000 0.783 108 E N -1.235 119.052 120.200 0.146 0.000 2.216 108 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 108 E C 0.378 177.139 176.600 0.267 0.000 0.988 108 E CA 0.264 56.836 56.400 0.287 0.000 0.834 108 E CB -0.377 29.225 29.700 -0.163 0.000 0.772 108 E HN 0.026 nan 8.360 nan 0.000 0.479 109 V N 1.818 121.785 119.914 0.087 0.000 2.521 109 V HA -0.010 4.110 4.120 -0.000 0.000 0.286 109 V C 1.150 177.311 176.094 0.111 0.000 1.034 109 V CA 0.204 62.570 62.300 0.111 0.000 1.045 109 V CB 1.274 33.112 31.823 0.025 0.000 0.974 109 V HN 0.164 nan 8.190 nan 0.000 0.480 110 V N 2.244 122.234 119.914 0.126 0.000 3.562 110 V HA 0.465 4.585 4.120 -0.000 0.000 0.270 110 V C 0.556 176.638 176.094 -0.020 0.000 1.418 110 V CA -0.012 62.315 62.300 0.044 0.000 1.033 110 V CB -0.141 31.703 31.823 0.034 0.000 0.820 110 V HN 0.808 nan 8.190 nan 0.000 0.441 111 R N -0.009 120.454 120.500 -0.063 0.000 2.668 111 R HA 0.771 5.111 4.340 -0.000 0.000 0.272 111 R C -1.670 174.404 176.300 -0.376 0.000 1.019 111 R CA -0.702 55.232 56.100 -0.277 0.000 0.894 111 R CB 2.684 32.667 30.300 -0.528 0.000 1.228 111 R HN 0.145 nan 8.270 nan 0.000 0.460 112 I N 2.672 123.009 120.570 -0.388 0.000 2.476 112 I HA 0.217 4.387 4.170 -0.000 0.000 0.281 112 I C -0.075 175.856 176.117 -0.310 0.000 1.040 112 I CA -0.442 60.676 61.300 -0.304 0.000 1.094 112 I CB 1.270 39.228 38.000 -0.070 0.000 1.219 112 I HN 0.598 nan 8.210 nan 0.000 0.450 113 F N 4.303 124.196 119.950 -0.095 0.000 2.293 113 F HA 0.288 4.815 4.527 -0.000 0.000 0.297 113 F C 1.294 177.061 175.800 -0.055 0.000 1.089 113 F CA 0.246 58.203 58.000 -0.072 0.000 1.377 113 F CB 0.030 38.975 39.000 -0.091 0.000 1.051 113 F HN 0.494 nan 8.300 nan 0.000 0.511 114 A N -0.819 122.065 122.820 0.107 0.000 2.599 114 A HA 0.799 5.119 4.320 -0.000 0.000 0.294 114 A C -1.622 175.979 177.584 0.028 0.000 1.055 114 A CA -0.227 51.845 52.037 0.057 0.000 0.683 114 A CB 0.449 19.480 19.000 0.052 0.000 1.278 114 A HN 0.263 nan 8.150 nan 0.000 0.412 115 A N 0.763 123.601 122.820 0.029 0.000 2.499 115 A HA 0.875 5.195 4.320 -0.000 0.000 0.280 115 A C -0.479 177.130 177.584 0.041 0.000 1.135 115 A CA 0.281 52.338 52.037 0.033 0.000 0.744 115 A CB 1.129 20.155 19.000 0.044 0.000 1.213 115 A HN 2.129 nan 8.150 nan 0.000 0.434 116 T N 0.161 114.737 114.554 0.038 0.000 2.733 116 T HA 0.609 4.958 4.350 -0.000 0.000 0.312 116 T C -0.059 174.679 174.700 0.064 0.000 1.590 116 T CA 0.644 62.777 62.100 0.054 0.000 1.005 116 T CB 1.370 70.262 68.868 0.040 0.000 1.528 116 T HN 1.627 nan 8.240 nan 0.000 0.496 117 A N 1.695 124.566 122.820 0.085 0.000 2.508 117 A HA 0.433 4.753 4.320 -0.000 0.000 0.250 117 A C 0.532 178.168 177.584 0.088 0.000 1.208 117 A CA -0.199 51.898 52.037 0.100 0.000 0.960 117 A CB 0.033 19.114 19.000 0.135 0.000 1.099 117 A HN 0.641 nan 8.150 nan 0.000 0.542 118 N N 1.223 119.968 118.700 0.075 0.000 2.445 118 N HA 0.338 5.078 4.740 -0.000 0.000 0.264 118 N C -2.901 172.652 175.510 0.072 0.000 1.227 118 N CA -1.482 51.614 53.050 0.077 0.000 0.963 118 N CB -0.155 38.377 38.487 0.076 0.000 1.188 118 N HN -0.035 nan 8.380 nan 0.000 0.491 119 P HA 0.062 nan 4.420 nan 0.000 0.264 119 P C -0.647 176.667 177.300 0.023 0.000 1.193 119 P CA 0.153 63.293 63.100 0.068 0.000 0.763 119 P CB 0.442 32.208 31.700 0.110 0.000 0.810 120 L N 3.809 125.040 121.223 0.015 0.000 2.422 120 L HA 0.574 4.914 4.340 -0.000 0.000 0.264 120 L C -1.231 175.630 176.870 -0.015 0.000 0.984 120 L CA -0.463 54.374 54.840 -0.006 0.000 0.819 120 L CB 1.895 43.956 42.059 0.004 0.000 1.330 120 L HN 0.090 nan 8.230 nan 0.000 0.410 121 K N 3.728 124.106 120.400 -0.035 0.000 2.371 121 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 121 K C -1.530 175.039 176.600 -0.052 0.000 0.934 121 K CA -0.707 55.556 56.287 -0.039 0.000 0.798 121 K CB 2.557 35.028 32.500 -0.050 0.000 1.204 121 K HN 0.426 nan 8.250 nan 0.000 0.427 122 V N 3.898 123.778 119.914 -0.056 0.000 2.417 122 V HA 0.438 4.557 4.120 -0.000 0.000 0.291 122 V C 0.130 176.175 176.094 -0.081 0.000 1.024 122 V CA -0.855 61.390 62.300 -0.091 0.000 0.861 122 V CB 1.443 33.204 31.823 -0.104 0.000 0.985 122 V HN 0.584 nan 8.190 nan 0.000 0.436 123 I N 5.345 125.858 120.570 -0.096 0.000 2.315 123 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 123 I C -0.405 175.690 176.117 -0.037 0.000 1.006 123 I CA -0.400 60.869 61.300 -0.051 0.000 1.265 123 I CB 1.485 39.447 38.000 -0.064 0.000 1.387 123 I HN 0.272 nan 8.210 nan 0.000 0.475 124 V N 5.504 125.428 119.914 0.017 0.000 2.628 124 V HA 0.685 4.804 4.120 -0.000 0.000 0.306 124 V C 0.161 176.299 176.094 0.075 0.000 1.045 124 V CA -0.651 61.655 62.300 0.009 0.000 0.905 124 V CB 1.849 33.655 31.823 -0.029 0.000 0.997 124 V HN 0.818 nan 8.190 nan 0.000 0.436 125 A N 3.111 125.946 122.820 0.026 0.000 2.303 125 A HA 0.728 5.048 4.320 -0.000 0.000 0.320 125 A C -0.381 177.128 177.584 -0.125 0.000 1.192 125 A CA -0.499 51.481 52.037 -0.095 0.000 0.821 125 A CB 0.787 19.741 19.000 -0.076 0.000 1.188 125 A HN 0.870 nan 8.150 nan 0.000 0.492 126 E N 2.119 122.213 120.200 -0.176 0.000 2.129 126 E HA 0.418 4.768 4.350 -0.000 0.000 0.268 126 E C 0.245 176.754 176.600 -0.151 0.000 0.900 126 E CA -0.552 55.773 56.400 -0.124 0.000 0.755 126 E CB 1.321 30.964 29.700 -0.094 0.000 1.117 126 E HN 0.605 nan 8.360 nan 0.000 0.410 127 V N 1.114 120.961 119.914 -0.111 0.000 3.660 127 V HA 0.381 4.501 4.120 -0.000 0.000 0.276 127 V C 0.187 176.238 176.094 -0.071 0.000 1.317 127 V CA 0.397 62.635 62.300 -0.102 0.000 1.097 127 V CB -0.290 31.486 31.823 -0.079 0.000 0.863 127 V HN 0.688 nan 8.190 nan 0.000 0.438 128 E N -0.210 119.954 120.200 -0.059 0.000 2.389 128 E HA 0.348 4.698 4.350 -0.000 0.000 0.281 128 E C -3.239 173.339 176.600 -0.037 0.000 1.111 128 E CA -1.495 54.880 56.400 -0.043 0.000 0.869 128 E CB 1.515 31.195 29.700 -0.032 0.000 1.259 128 E HN 0.036 nan 8.360 nan 0.000 0.434 129 P HA 0.001 nan 4.420 nan 0.000 0.264 129 P C -0.729 176.558 177.300 -0.022 0.000 1.183 129 P CA 0.848 63.933 63.100 -0.025 0.000 0.763 129 P CB 0.307 31.995 31.700 -0.020 0.000 0.807 130 E N 0.019 120.206 120.200 -0.022 0.000 3.496 130 E HA -0.261 4.088 4.350 -0.000 0.000 0.300 130 E C -0.273 176.315 176.600 -0.019 0.000 0.877 130 E CA 0.853 57.242 56.400 -0.019 0.000 1.050 130 E CB -1.167 28.525 29.700 -0.014 0.000 1.532 130 E HN 0.612 nan 8.360 nan 0.000 0.447 131 R N 0.662 121.148 120.500 -0.024 0.000 2.407 131 R HA 0.489 4.829 4.340 -0.000 0.000 0.298 131 R C -0.071 176.210 176.300 -0.031 0.000 1.166 131 R CA -0.308 55.779 56.100 -0.022 0.000 1.006 131 R CB 1.354 31.642 30.300 -0.020 0.000 1.145 131 R HN -0.028 nan 8.270 nan 0.000 0.538 132 R N 0.343 120.827 120.500 -0.026 0.000 2.854 132 R HA 0.729 5.068 4.340 -0.000 0.000 0.271 132 R C -0.403 175.885 176.300 -0.020 0.000 0.994 132 R CA -0.924 55.156 56.100 -0.032 0.000 0.945 132 R CB 2.446 32.725 30.300 -0.035 0.000 1.194 132 R HN 0.607 nan 8.270 nan 0.000 0.476 133 G N 0.150 108.935 108.800 -0.025 0.000 2.718 133 G HA2 0.439 4.399 3.960 -0.000 0.000 0.295 133 G HA3 0.439 4.399 3.960 -0.000 0.000 0.295 133 G C -1.437 173.430 174.900 -0.055 0.000 1.421 133 G CA -0.540 44.551 45.100 -0.015 0.000 0.902 133 G HN 0.311 nan 8.290 nan 0.000 0.501 134 V N 1.560 121.400 119.914 -0.124 0.000 2.455 134 V HA 0.143 4.262 4.120 -0.000 0.000 0.273 134 V C 1.127 177.100 176.094 -0.203 0.000 1.045 134 V CA -0.158 61.958 62.300 -0.307 0.000 0.976 134 V CB 1.225 32.534 31.823 -0.857 0.000 0.993 134 V HN 0.556 nan 8.190 nan 0.000 0.475 135 V N 4.110 123.952 119.914 -0.120 0.000 2.825 135 V HA 0.435 4.555 4.120 -0.000 0.000 0.246 135 V C 1.082 177.136 176.094 -0.067 0.000 1.068 135 V CA 1.554 63.840 62.300 -0.024 0.000 1.088 135 V CB 0.088 31.956 31.823 0.076 0.000 0.733 135 V HN 1.051 nan 8.190 nan 0.000 0.468 136 G N -0.735 107.979 108.800 -0.145 0.000 2.321 136 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 136 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 136 G C -1.644 173.175 174.900 -0.135 0.000 1.287 136 G CA 0.201 45.237 45.100 -0.107 0.000 0.846 136 G HN 0.601 nan 8.290 nan 0.000 0.508 137 V N -3.079 116.792 119.914 -0.071 0.000 3.130 137 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 137 V C -0.814 175.251 176.094 -0.048 0.000 1.158 137 V CA -1.111 61.151 62.300 -0.063 0.000 1.029 137 V CB 1.763 33.570 31.823 -0.028 0.000 1.057 137 V HN 1.056 nan 8.190 nan 0.000 0.436 138 V N 2.193 122.074 119.914 -0.054 0.000 2.305 138 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 138 V C -0.733 175.327 176.094 -0.057 0.000 1.020 138 V CA -0.013 62.249 62.300 -0.064 0.000 0.811 138 V CB 0.828 32.600 31.823 -0.085 0.000 1.031 138 V HN 1.010 nan 8.190 nan 0.000 0.439 139 D N 4.133 124.512 120.400 -0.036 0.000 2.411 139 D HA 0.527 5.167 4.640 -0.000 0.000 0.225 139 D C 0.793 177.083 176.300 -0.015 0.000 1.156 139 D CA 1.630 55.621 54.000 -0.016 0.000 0.874 139 D CB 1.159 41.963 40.800 0.006 0.000 1.034 139 D HN 0.784 nan 8.370 nan 0.000 0.502 140 G N 3.743 112.532 108.800 -0.019 0.000 2.562 140 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.250 140 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.250 140 G C -0.329 174.518 174.900 -0.089 0.000 1.269 140 G CA -0.403 44.718 45.100 0.034 0.000 0.919 140 G HN 0.697 nan 8.290 nan 0.000 0.574 141 H N 0.094 119.162 119.070 -0.002 0.000 2.710 141 H HA 0.605 5.160 4.556 -0.001 0.000 0.361 141 H C 0.842 176.165 175.328 -0.007 0.000 1.175 141 H CA -0.126 55.919 56.048 -0.005 0.000 1.206 141 H CB 1.626 31.385 29.762 -0.005 0.000 1.750 141 H HN 0.891 nan 8.280 nan 0.000 0.553 142 S N 1.387 117.152 115.700 0.109 0.000 2.589 142 S HA 0.193 4.662 4.470 -0.000 0.000 0.265 142 S C -2.314 172.319 174.600 0.054 0.000 1.342 142 S CA -1.145 57.088 58.200 0.055 0.000 1.005 142 S CB -0.019 63.202 63.200 0.034 0.000 0.909 142 S HN 0.361 nan 8.310 nan 0.000 0.555 143 P HA 0.260 nan 4.420 nan 0.000 0.268 143 P C 0.017 177.324 177.300 0.013 0.000 1.205 143 P CA -0.341 62.769 63.100 0.017 0.000 0.771 143 P CB 0.351 32.056 31.700 0.009 0.000 0.858 144 L N 0.597 121.822 121.223 0.004 0.000 2.513 144 L HA 0.361 4.701 4.340 -0.000 0.000 0.222 144 L C 1.179 178.046 176.870 -0.004 0.000 1.096 144 L CA 0.493 55.332 54.840 -0.002 0.000 0.857 144 L CB -0.067 41.985 42.059 -0.012 0.000 1.026 144 L HN 0.651 nan 8.230 nan 0.000 0.469 145 G N -1.011 107.786 108.800 -0.004 0.000 2.341 145 G HA2 0.376 4.336 3.960 -0.000 0.000 0.299 145 G HA3 0.376 4.336 3.960 -0.000 0.000 0.299 145 G C -1.908 172.989 174.900 -0.005 0.000 1.274 145 G CA -0.519 44.578 45.100 -0.005 0.000 0.853 145 G HN -0.334 nan 8.290 nan 0.000 0.493 146 V N 0.766 120.677 119.914 -0.005 0.000 2.513 146 V HA 0.482 4.601 4.120 -0.000 0.000 0.299 146 V C 0.535 176.626 176.094 -0.006 0.000 1.035 146 V CA -0.670 61.627 62.300 -0.005 0.000 0.889 146 V CB 1.525 33.346 31.823 -0.003 0.000 0.988 146 V HN 0.865 nan 8.190 nan 0.000 0.440 147 E N 2.870 123.066 120.200 -0.006 0.000 2.529 147 E HA 0.053 4.402 4.350 -0.000 0.000 0.259 147 E C 0.279 176.876 176.600 -0.005 0.000 0.966 147 E CA -0.033 56.363 56.400 -0.007 0.000 0.937 147 E CB 0.649 30.346 29.700 -0.005 0.000 0.923 147 E HN 0.899 nan 8.360 nan 0.000 0.468 148 T N 1.105 115.656 114.554 -0.006 0.000 2.862 148 T HA 0.176 4.526 4.350 -0.000 0.000 0.276 148 T C 0.964 175.663 174.700 -0.002 0.000 0.974 148 T CA -0.508 61.590 62.100 -0.004 0.000 0.966 148 T CB 1.213 70.078 68.868 -0.005 0.000 1.072 148 T HN 0.578 nan 8.240 nan 0.000 0.538 149 E N 0.003 120.203 120.200 -0.001 0.000 2.110 149 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 149 E C 2.090 178.691 176.600 0.002 0.000 0.988 149 E CA 0.995 57.395 56.400 0.001 0.000 0.804 149 E CB -0.081 29.620 29.700 0.001 0.000 0.745 149 E HN 0.702 nan 8.360 nan 0.000 0.458 150 K N 0.919 121.319 120.400 -0.000 0.000 2.057 150 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 150 K C 1.556 178.156 176.600 -0.000 0.000 1.049 150 K CA 1.603 57.890 56.287 0.000 0.000 0.931 150 K CB 0.108 32.607 32.500 -0.002 0.000 0.714 150 K HN -0.003 nan 8.250 nan 0.000 0.440 151 D N 0.322 120.720 120.400 -0.004 0.000 2.117 151 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 151 D C 1.992 178.291 176.300 -0.001 0.000 0.987 151 D CA 0.999 54.995 54.000 -0.007 0.000 0.829 151 D CB -0.127 40.666 40.800 -0.012 0.000 0.961 151 D HN 0.289 nan 8.370 nan 0.000 0.460 152 R N 0.938 121.440 120.500 0.003 0.000 2.083 152 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 152 R C 1.911 178.220 176.300 0.016 0.000 1.137 152 R CA 1.241 57.346 56.100 0.009 0.000 0.951 152 R CB 0.090 30.395 30.300 0.008 0.000 0.851 152 R HN 0.002 nan 8.270 nan 0.000 0.434 153 E N 0.743 120.952 120.200 0.014 0.000 2.118 153 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 153 E C 1.838 178.453 176.600 0.026 0.000 0.992 153 E CA 1.437 57.847 56.400 0.017 0.000 0.804 153 E CB -0.060 29.647 29.700 0.012 0.000 0.741 153 E HN 0.582 nan 8.360 nan 0.000 0.458 154 E N 0.356 120.570 120.200 0.024 0.000 2.152 154 E HA -0.125 4.224 4.350 -0.000 0.000 0.192 154 E C 2.228 178.868 176.600 0.066 0.000 0.983 154 E CA 0.297 56.718 56.400 0.035 0.000 0.818 154 E CB -0.080 29.628 29.700 0.013 0.000 0.758 154 E HN 0.059 nan 8.360 nan 0.000 0.467 155 R N 2.051 122.581 120.500 0.050 0.000 2.075 155 R HA -0.138 4.201 4.340 -0.000 0.000 0.232 155 R C 1.781 178.158 176.300 0.128 0.000 1.126 155 R CA 1.420 57.568 56.100 0.080 0.000 0.963 155 R CB -0.010 30.314 30.300 0.039 0.000 0.858 155 R HN 0.037 nan 8.270 nan 0.000 0.435 156 K N 0.578 121.024 120.400 0.076 0.000 2.057 156 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 156 K C 2.260 178.890 176.600 0.051 0.000 1.049 156 K CA 1.649 57.970 56.287 0.057 0.000 0.931 156 K CB -0.142 32.378 32.500 0.033 0.000 0.714 156 K HN 0.121 nan 8.250 nan 0.000 0.440 157 K N 0.507 120.942 120.400 0.058 0.000 2.057 157 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 157 K C 2.015 178.641 176.600 0.044 0.000 1.049 157 K CA 1.248 57.559 56.287 0.040 0.000 0.931 157 K CB -0.171 32.356 32.500 0.045 0.000 0.714 157 K HN 0.046 nan 8.250 nan 0.000 0.440 158 F N 1.600 121.525 119.950 -0.043 0.000 2.095 158 F HA -0.155 4.372 4.527 0.000 0.000 0.298 158 F C 1.554 177.300 175.800 -0.090 0.000 1.104 158 F CA 1.443 59.405 58.000 -0.063 0.000 1.232 158 F CB -0.166 38.801 39.000 -0.056 0.000 0.987 158 F HN -0.034 nan 8.300 nan 0.000 0.475 159 L N -0.326 120.820 121.223 -0.128 0.000 2.291 159 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 159 L C 2.302 179.037 176.870 -0.225 0.000 1.120 159 L CA 1.019 55.723 54.840 -0.227 0.000 0.799 159 L CB -0.452 41.612 42.059 0.008 0.000 0.925 159 L HN 0.112 nan 8.230 nan 0.000 0.446 160 R N -0.715 119.694 120.500 -0.152 0.000 2.206 160 R HA 0.036 4.376 4.340 -0.000 0.000 0.198 160 R C 1.664 177.880 176.300 -0.140 0.000 0.986 160 R CA 0.411 56.443 56.100 -0.115 0.000 1.029 160 R CB 0.268 30.536 30.300 -0.053 0.000 0.966 160 R HN 0.324 nan 8.270 nan 0.000 0.487 161 E N -0.386 119.716 120.200 -0.164 0.000 2.372 161 E HA 0.039 4.388 4.350 -0.000 0.000 0.201 161 E C 1.435 177.913 176.600 -0.204 0.000 0.938 161 E CA 0.289 56.604 56.400 -0.142 0.000 0.944 161 E CB 0.805 30.457 29.700 -0.078 0.000 0.937 161 E HN -0.002 nan 8.360 nan 0.000 0.495 162 V N 0.885 120.559 119.914 -0.401 0.000 2.521 162 V HA -0.094 4.026 4.120 -0.000 0.000 0.239 162 V C 2.212 178.008 176.094 -0.496 0.000 1.053 162 V CA 1.179 63.237 62.300 -0.405 0.000 1.073 162 V CB 0.487 32.052 31.823 -0.430 0.000 0.746 162 V HN 0.206 nan 8.190 nan 0.000 0.476 163 V N -2.450 116.958 119.914 -0.844 0.000 3.235 163 V HA 0.214 4.334 4.120 -0.000 0.000 0.259 163 V C 1.071 176.654 176.094 -0.851 0.000 1.133 163 V CA 0.340 62.053 62.300 -0.978 0.000 1.128 163 V CB -0.912 30.040 31.823 -1.451 0.000 0.757 163 V HN 0.648 nan 8.190 nan 0.000 0.469 164 K N -0.715 119.362 120.400 -0.539 0.000 3.077 164 K HA -0.241 4.079 4.320 -0.000 0.000 0.264 164 K C 0.247 176.783 176.600 -0.107 0.000 1.008 164 K CA 1.046 57.173 56.287 -0.266 0.000 0.740 164 K CB -1.968 30.430 32.500 -0.170 0.000 1.273 164 K HN 0.595 nan 8.250 nan 0.000 0.477 165 Y N -0.066 120.147 120.300 -0.145 0.000 2.523 165 Y HA 0.133 4.683 4.550 -0.001 0.000 0.279 165 Y C 1.026 176.883 175.900 -0.071 0.000 1.139 165 Y CA 0.259 58.296 58.100 -0.104 0.000 1.296 165 Y CB 0.445 38.831 38.460 -0.123 0.000 1.045 165 Y HN -0.008 nan 8.280 nan 0.000 0.538 166 K N -0.053 120.389 120.400 0.069 0.000 2.400 166 K HA 0.538 4.857 4.320 -0.000 0.000 0.246 166 K C -0.687 175.915 176.600 0.004 0.000 0.995 166 K CA -0.661 55.646 56.287 0.033 0.000 0.840 166 K CB 2.490 35.006 32.500 0.027 0.000 1.293 166 K HN -0.035 nan 8.250 nan 0.000 0.445 167 L N 0.000 121.226 121.223 0.005 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 167 L CB 0.000 42.059 42.059 0.001 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502