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 3jzv_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPFRPFQSQY RWPGVDLLAY KEEXSAPFRS VTRQVLFSGN GLTGELRYFE DATA SEQUENCE VGPGGHSTLE RHQHAHGVXI LKGRGHAXVG RAVSAVAPYD LVTIPGWSWH DATA SEQUENCE QFRAPADEAL GFLCXVNAER DKPQLPTEAD LAXLRADDAV AAFLDGLAG 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.256 176.300 -0.073 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 9 P HA 0.146 nan 4.420 nan 0.000 0.219 9 P C -0.230 176.710 177.300 -0.599 0.000 1.150 9 P CA 0.666 63.526 63.100 -0.399 0.000 0.814 9 P CB -0.031 31.355 31.700 -0.524 0.000 0.787 10 F N 0.251 120.212 119.950 0.018 0.000 2.426 10 F HA 0.435 4.981 4.527 0.032 0.000 0.348 10 F C 0.823 176.639 175.800 0.027 0.000 1.124 10 F CA -0.852 57.162 58.000 0.024 0.000 1.008 10 F CB 1.604 40.618 39.000 0.024 0.000 1.139 10 F HN -0.445 nan 8.300 nan 0.000 0.452 11 R N 3.756 124.359 120.500 0.171 0.000 2.335 11 R HA 0.360 4.720 4.340 0.033 0.000 0.302 11 R C -2.370 174.016 176.300 0.144 0.000 1.147 11 R CA -1.744 54.432 56.100 0.126 0.000 1.111 11 R CB 0.580 30.926 30.300 0.076 0.000 1.122 11 R HN 0.395 nan 8.270 nan 0.000 0.557 12 P HA -0.052 nan 4.420 nan 0.000 0.269 12 P C -0.531 176.862 177.300 0.156 0.000 1.209 12 P CA -0.217 62.970 63.100 0.145 0.000 0.776 12 P CB 0.518 32.277 31.700 0.098 0.000 0.876 13 F N 1.859 121.835 119.950 0.044 0.000 2.418 13 F HA 0.251 4.793 4.527 0.026 0.000 0.341 13 F C 0.377 176.196 175.800 0.031 0.000 1.120 13 F CA 0.031 58.052 58.000 0.035 0.000 1.232 13 F CB 0.864 39.884 39.000 0.033 0.000 1.175 13 F HN 0.422 nan 8.300 nan 0.000 0.569 14 Q N 4.941 124.170 119.800 -0.951 0.000 2.444 14 Q HA 0.325 4.684 4.340 0.033 0.000 0.239 14 Q C -1.449 174.016 176.000 -0.891 0.000 0.853 14 Q CA -0.712 54.645 55.803 -0.743 0.000 0.856 14 Q CB 1.195 29.757 28.738 -0.293 0.000 1.413 14 Q HN 0.835 nan 8.270 nan 0.000 0.437 15 S N 3.148 118.314 115.700 -0.889 0.000 2.589 15 S HA 0.369 4.859 4.470 0.033 0.000 0.265 15 S C -0.199 174.327 174.600 -0.123 0.000 1.342 15 S CA -0.299 57.710 58.200 -0.319 0.000 1.005 15 S CB 1.025 64.257 63.200 0.052 0.000 0.909 15 S HN 0.731 nan 8.310 nan 0.000 0.555 16 Q N 0.251 120.059 119.800 0.013 0.000 2.331 16 Q HA 0.405 4.765 4.340 0.033 0.000 0.272 16 Q C -1.836 174.288 176.000 0.207 0.000 1.062 16 Q CA -0.650 55.190 55.803 0.062 0.000 0.806 16 Q CB 1.642 30.385 28.738 0.007 0.000 1.312 16 Q HN 0.693 nan 8.270 nan 0.000 0.431 17 Y N 1.553 121.779 120.300 -0.124 0.000 2.313 17 Y HA 0.499 5.059 4.550 0.017 0.000 0.332 17 Y C 0.127 175.758 175.900 -0.449 0.000 1.071 17 Y CA -0.617 57.242 58.100 -0.400 0.000 1.169 17 Y CB 0.857 39.000 38.460 -0.528 0.000 1.192 17 Y HN 0.352 nan 8.280 nan 0.000 0.487 18 R N 2.082 122.248 120.500 -0.557 0.000 2.774 18 R HA 0.383 4.742 4.340 0.033 0.000 0.272 18 R C -1.553 174.402 176.300 -0.575 0.000 1.000 18 R CA -0.811 55.103 56.100 -0.310 0.000 0.906 18 R CB 2.157 32.375 30.300 -0.137 0.000 1.227 18 R HN 0.769 nan 8.270 nan 0.000 0.468 19 W N 2.131 123.346 121.300 -0.142 0.000 2.521 19 W HA 0.308 4.991 4.660 0.038 0.000 0.310 19 W C -2.382 174.068 176.519 -0.114 0.000 1.000 19 W CA -1.567 55.691 57.345 -0.145 0.000 1.353 19 W CB 1.951 31.303 29.460 -0.180 0.000 1.276 19 W HN 0.173 nan 8.180 nan 0.000 0.417 20 P HA 0.174 nan 4.420 nan 0.000 0.268 20 P C 0.896 178.210 177.300 0.023 0.000 1.205 20 P CA 1.317 64.425 63.100 0.014 0.000 0.771 20 P CB 0.921 32.609 31.700 -0.019 0.000 0.858 21 G N 0.905 109.709 108.800 0.006 0.000 2.254 21 G HA2 -0.186 3.793 3.960 0.033 0.000 0.225 21 G HA3 -0.186 3.793 3.960 0.033 0.000 0.225 21 G C -0.088 174.798 174.900 -0.022 0.000 1.003 21 G CA -0.255 44.840 45.100 -0.008 0.000 0.622 21 G HN 0.546 nan 8.290 nan 0.000 0.507 22 V N 2.760 122.667 119.914 -0.012 0.000 2.394 22 V HA 0.451 4.590 4.120 0.033 0.000 0.282 22 V C -0.191 175.882 176.094 -0.035 0.000 1.031 22 V CA -0.967 61.305 62.300 -0.046 0.000 0.881 22 V CB 1.595 33.378 31.823 -0.066 0.000 0.982 22 V HN 0.289 nan 8.190 nan 0.000 0.451 23 D N 3.480 123.844 120.400 -0.059 0.000 2.414 23 D HA 0.217 4.876 4.640 0.033 0.000 0.242 23 D C -0.147 176.109 176.300 -0.074 0.000 1.129 23 D CA -0.071 53.892 54.000 -0.061 0.000 0.885 23 D CB 1.632 42.389 40.800 -0.071 0.000 1.198 23 D HN 0.305 nan 8.370 nan 0.000 0.437 24 L N 2.865 124.046 121.223 -0.069 0.000 2.276 24 L HA 0.274 4.634 4.340 0.033 0.000 0.286 24 L C -1.089 175.694 176.870 -0.145 0.000 1.061 24 L CA -0.661 54.126 54.840 -0.088 0.000 0.807 24 L CB 1.003 43.031 42.059 -0.053 0.000 1.177 24 L HN 0.206 nan 8.230 nan 0.000 0.429 25 L N 6.190 127.275 121.223 -0.231 0.000 2.276 25 L HA 0.731 5.091 4.340 0.033 0.000 0.286 25 L C -0.271 176.346 176.870 -0.422 0.000 1.024 25 L CA -0.242 54.394 54.840 -0.341 0.000 0.826 25 L CB 0.821 42.606 42.059 -0.456 0.000 1.211 25 L HN 0.726 nan 8.230 nan 0.000 0.422 26 A N 4.786 127.435 122.820 -0.285 0.000 2.289 26 A HA 0.508 4.847 4.320 0.033 0.000 0.298 26 A C -1.158 176.298 177.584 -0.213 0.000 1.208 26 A CA -0.318 51.595 52.037 -0.207 0.000 0.845 26 A CB -0.042 18.910 19.000 -0.081 0.000 1.125 26 A HN 0.626 nan 8.150 nan 0.000 0.517 27 Y N 1.353 121.604 120.300 -0.082 0.000 2.335 27 Y HA 0.420 4.989 4.550 0.032 0.000 0.331 27 Y C 1.228 177.180 175.900 0.087 0.000 1.094 27 Y CA 0.488 58.523 58.100 -0.108 0.000 1.253 27 Y CB 0.765 38.916 38.460 -0.514 0.000 1.203 27 Y HN 0.745 nan 8.280 nan 0.000 0.508 28 K N 3.485 124.067 120.400 0.305 0.000 2.378 28 K HA 0.213 4.552 4.320 0.033 0.000 0.288 28 K C -0.249 176.565 176.600 0.357 0.000 1.057 28 K CA -0.413 56.030 56.287 0.260 0.000 0.971 28 K CB -0.396 32.210 32.500 0.176 0.000 0.975 28 K HN 0.803 nan 8.250 nan 0.000 0.475 29 E N 1.500 121.858 120.200 0.264 0.000 2.277 29 E HA 0.283 4.652 4.350 0.033 0.000 0.274 29 E C -0.455 176.182 176.600 0.063 0.000 1.022 29 E CA -0.382 56.111 56.400 0.156 0.000 0.853 29 E CB 1.178 30.953 29.700 0.125 0.000 1.086 29 E HN 0.762 nan 8.360 nan 0.000 0.397 33 A N 3.025 125.704 122.820 -0.234 0.000 2.401 33 A HA 0.693 5.033 4.320 0.033 0.000 0.259 33 A C -0.643 176.662 177.584 -0.463 0.000 1.103 33 A CA -1.037 50.692 52.037 -0.514 0.000 0.789 33 A CB 0.137 18.648 19.000 -0.815 0.000 1.035 33 A HN 0.358 nan 8.150 nan 0.000 0.491 34 P HA 0.080 nan 4.420 nan 0.000 0.241 34 P C -0.139 177.206 177.300 0.074 0.000 1.191 34 P CA 0.595 63.609 63.100 -0.143 0.000 0.771 34 P CB -0.204 31.460 31.700 -0.060 0.000 0.929 35 F N -1.058 118.950 119.950 0.097 0.000 2.572 35 F HA 0.801 5.348 4.527 0.033 0.000 0.342 35 F C 0.117 175.760 175.800 -0.262 0.000 1.064 35 F CA -1.778 56.197 58.000 -0.041 0.000 1.008 35 F CB 1.218 40.177 39.000 -0.068 0.000 1.303 35 F HN -0.429 nan 8.300 nan 0.000 0.492 36 R N 0.269 120.702 120.500 -0.113 0.000 2.603 36 R HA 0.327 4.686 4.340 0.033 0.000 0.280 36 R C -1.390 174.889 176.300 -0.034 0.000 1.185 36 R CA -0.338 55.671 56.100 -0.153 0.000 1.039 36 R CB 1.394 31.432 30.300 -0.436 0.000 1.247 36 R HN 0.946 nan 8.270 nan 0.000 0.413 37 S N 0.734 116.476 115.700 0.069 0.000 3.791 37 S HA -0.125 4.364 4.470 0.033 0.000 0.393 37 S C -0.501 174.142 174.600 0.070 0.000 0.936 37 S CA 0.756 58.991 58.200 0.059 0.000 1.234 37 S CB -1.240 61.974 63.200 0.023 0.000 0.891 37 S HN 0.360 nan 8.310 nan 0.000 0.519 38 V N 1.414 121.399 119.914 0.118 0.000 2.604 38 V HA 0.875 5.015 4.120 0.033 0.000 0.305 38 V C 0.523 176.709 176.094 0.153 0.000 1.043 38 V CA -0.076 62.311 62.300 0.144 0.000 0.888 38 V CB 2.254 34.175 31.823 0.165 0.000 0.995 38 V HN 0.707 nan 8.190 nan 0.000 0.429 39 T N 2.066 116.656 114.554 0.060 0.000 2.916 39 T HA 0.810 5.179 4.350 0.033 0.000 0.292 39 T C -0.750 173.856 174.700 -0.156 0.000 1.055 39 T CA -0.888 61.166 62.100 -0.077 0.000 1.009 39 T CB 2.537 71.361 68.868 -0.073 0.000 1.118 39 T HN 0.762 nan 8.240 nan 0.000 0.497 40 R N 0.778 121.087 120.500 -0.317 0.000 2.725 40 R HA 0.556 4.915 4.340 0.033 0.000 0.277 40 R C -1.546 174.548 176.300 -0.344 0.000 0.987 40 R CA -0.636 55.149 56.100 -0.524 0.000 0.901 40 R CB 2.024 31.934 30.300 -0.651 0.000 1.207 40 R HN 0.849 nan 8.270 nan 0.000 0.463 41 Q N 1.886 121.498 119.800 -0.314 0.000 2.331 41 Q HA 0.368 4.728 4.340 0.033 0.000 0.272 41 Q C -1.410 174.433 176.000 -0.262 0.000 1.062 41 Q CA -0.947 54.745 55.803 -0.184 0.000 0.806 41 Q CB 3.326 32.068 28.738 0.005 0.000 1.312 41 Q HN 0.317 nan 8.270 nan 0.000 0.431 42 V N 4.524 124.294 119.914 -0.240 0.000 2.350 42 V HA 0.189 4.329 4.120 0.033 0.000 0.276 42 V C 0.722 176.628 176.094 -0.314 0.000 1.028 42 V CA -0.024 62.136 62.300 -0.234 0.000 0.860 42 V CB 0.808 32.535 31.823 -0.161 0.000 0.990 42 V HN 0.800 nan 8.190 nan 0.000 0.453 43 L N 3.948 124.923 121.223 -0.414 0.000 2.253 43 L HA 0.350 4.710 4.340 0.033 0.000 0.205 43 L C -0.117 176.202 176.870 -0.918 0.000 1.078 43 L CA 1.115 55.499 54.840 -0.761 0.000 0.805 43 L CB 0.100 41.596 42.059 -0.939 0.000 0.963 43 L HN 0.419 nan 8.230 nan 0.000 0.459 44 F N -0.072 119.782 119.950 -0.160 0.000 2.557 44 F HA 0.473 5.019 4.527 0.031 0.000 0.316 44 F C -0.045 175.706 175.800 -0.083 0.000 1.141 44 F CA -0.885 57.047 58.000 -0.112 0.000 0.922 44 F CB 2.001 40.942 39.000 -0.098 0.000 1.194 44 F HN -0.173 nan 8.300 nan 0.000 0.443 45 S N 1.211 116.981 115.700 0.117 0.000 2.565 45 S HA 0.892 5.382 4.470 0.033 0.000 0.269 45 S C -0.384 174.240 174.600 0.041 0.000 1.153 45 S CA -0.367 57.864 58.200 0.051 0.000 0.835 45 S CB 1.440 64.642 63.200 0.004 0.000 1.122 45 S HN 1.965 nan 8.310 nan 0.000 0.462 46 G N 1.867 110.678 108.800 0.018 0.000 2.698 46 G HA2 -0.061 3.919 3.960 0.033 0.000 0.233 46 G HA3 -0.061 3.919 3.960 0.033 0.000 0.233 46 G C 0.077 174.984 174.900 0.013 0.000 1.352 46 G CA 0.196 45.303 45.100 0.010 0.000 0.879 46 G HN 1.845 nan 8.290 nan 0.000 0.567 47 N N -0.606 118.098 118.700 0.006 0.000 2.741 47 N HA -0.179 4.581 4.740 0.033 0.000 0.251 47 N C 1.692 177.195 175.510 -0.013 0.000 1.112 47 N CA 2.818 55.867 53.050 -0.002 0.000 0.750 47 N CB -1.312 37.175 38.487 0.001 0.000 1.119 47 N HN 2.634 nan 8.380 nan 0.000 0.561 48 G N -0.361 108.432 108.800 -0.012 0.000 2.166 48 G HA2 -0.337 3.643 3.960 0.033 0.000 0.260 48 G HA3 -0.337 3.643 3.960 0.033 0.000 0.260 48 G C 0.168 175.055 174.900 -0.022 0.000 0.986 48 G CA 0.637 45.728 45.100 -0.016 0.000 0.683 48 G HN 0.437 nan 8.290 nan 0.000 0.527 49 L N 1.117 122.326 121.223 -0.023 0.000 2.410 49 L HA 0.332 4.692 4.340 0.033 0.000 0.273 49 L C 2.100 178.958 176.870 -0.020 0.000 1.144 49 L CA 0.452 55.274 54.840 -0.029 0.000 0.863 49 L CB 0.998 43.038 42.059 -0.032 0.000 1.140 49 L HN 0.361 nan 8.230 nan 0.000 0.463 50 T N -1.278 113.262 114.554 -0.023 0.000 3.081 50 T HA 0.106 4.475 4.350 0.033 0.000 0.255 50 T C 0.799 175.487 174.700 -0.019 0.000 1.113 50 T CA 0.181 62.269 62.100 -0.021 0.000 1.082 50 T CB 0.065 68.920 68.868 -0.021 0.000 0.939 50 T HN 0.601 nan 8.240 nan 0.000 0.506 51 G N 0.286 109.078 108.800 -0.013 0.000 2.437 51 G HA2 0.595 4.575 3.960 0.033 0.000 0.319 51 G HA3 0.595 4.575 3.960 0.033 0.000 0.319 51 G C -1.109 173.802 174.900 0.019 0.000 1.158 51 G CA -0.769 44.331 45.100 0.000 0.000 0.899 51 G HN 0.388 nan 8.290 nan 0.000 0.502 52 E N -0.483 119.737 120.200 0.033 0.000 2.183 52 E HA 0.385 4.755 4.350 0.033 0.000 0.271 52 E C -1.305 175.348 176.600 0.089 0.000 0.919 52 E CA -0.735 55.699 56.400 0.056 0.000 0.781 52 E CB 2.667 32.386 29.700 0.032 0.000 1.140 52 E HN 0.225 nan 8.360 nan 0.000 0.402 53 L N 3.383 124.672 121.223 0.111 0.000 2.298 53 L HA 0.421 4.781 4.340 0.033 0.000 0.284 53 L C -0.994 175.876 176.870 -0.001 0.000 1.013 53 L CA -0.177 54.728 54.840 0.109 0.000 0.824 53 L CB 0.712 42.897 42.059 0.210 0.000 1.221 53 L HN 0.410 nan 8.230 nan 0.000 0.418 54 R N 3.425 123.933 120.500 0.012 0.000 2.828 54 R HA 0.573 4.932 4.340 0.033 0.000 0.264 54 R C -1.644 174.599 176.300 -0.095 0.000 1.022 54 R CA -0.591 55.435 56.100 -0.123 0.000 1.021 54 R CB 1.433 31.627 30.300 -0.176 0.000 1.163 54 R HN 0.526 nan 8.270 nan 0.000 0.494 55 Y N 1.117 121.181 120.300 -0.394 0.000 2.338 55 Y HA 0.519 5.088 4.550 0.031 0.000 0.333 55 Y C -1.727 173.880 175.900 -0.489 0.000 0.968 55 Y CA -1.305 56.621 58.100 -0.289 0.000 1.123 55 Y CB 0.855 39.216 38.460 -0.166 0.000 1.165 55 Y HN 0.472 nan 8.280 nan 0.000 0.452 56 F N 4.125 123.388 119.950 -1.144 0.000 2.469 56 F HA 0.464 5.009 4.527 0.030 0.000 0.332 56 F C -0.112 174.854 175.800 -1.390 0.000 1.103 56 F CA -0.691 56.630 58.000 -1.132 0.000 0.979 56 F CB 1.872 40.124 39.000 -1.246 0.000 1.137 56 F HN 0.471 nan 8.300 nan 0.000 0.463 57 E N 2.310 122.145 120.200 -0.608 0.000 2.218 57 E HA 0.548 4.917 4.350 0.033 0.000 0.263 57 E C -1.729 174.785 176.600 -0.142 0.000 0.879 57 E CA -0.577 55.586 56.400 -0.395 0.000 0.762 57 E CB 1.678 31.272 29.700 -0.176 0.000 1.166 57 E HN 0.400 nan 8.360 nan 0.000 0.415 58 V N 3.894 123.766 119.914 -0.069 0.000 2.347 58 V HA 0.474 4.614 4.120 0.033 0.000 0.280 58 V C 0.832 176.942 176.094 0.026 0.000 1.021 58 V CA -0.597 61.725 62.300 0.037 0.000 0.847 58 V CB 1.357 33.268 31.823 0.146 0.000 0.990 58 V HN 0.781 nan 8.190 nan 0.000 0.444 59 G N 5.610 114.421 108.800 0.019 0.000 2.606 59 G HA2 0.411 4.390 3.960 0.033 0.000 0.252 59 G HA3 0.411 4.390 3.960 0.033 0.000 0.252 59 G C -2.681 172.231 174.900 0.020 0.000 1.206 59 G CA -1.215 43.889 45.100 0.007 0.000 0.861 59 G HN 0.550 nan 8.290 nan 0.000 0.561 60 P HA 0.093 nan 4.420 nan 0.000 0.263 60 P C 1.042 178.357 177.300 0.026 0.000 1.175 60 P CA 1.626 64.739 63.100 0.022 0.000 0.761 60 P CB 0.673 32.382 31.700 0.014 0.000 0.794 61 G N 1.914 110.734 108.800 0.034 0.000 2.186 61 G HA2 -0.211 3.768 3.960 0.033 0.000 0.266 61 G HA3 -0.211 3.768 3.960 0.033 0.000 0.266 61 G C 0.682 175.608 174.900 0.043 0.000 0.982 61 G CA 0.163 45.283 45.100 0.034 0.000 0.670 61 G HN 0.884 nan 8.290 nan 0.000 0.533 62 G N -0.763 108.061 108.800 0.040 0.000 2.537 62 G HA2 0.739 4.718 3.960 0.033 0.000 0.297 62 G HA3 0.739 4.718 3.960 0.033 0.000 0.297 62 G C -0.269 174.684 174.900 0.088 0.000 1.310 62 G CA -0.050 45.049 45.100 -0.002 0.000 1.027 62 G HN 1.372 nan 8.290 nan 0.000 0.505 63 H N -2.384 116.757 119.070 0.118 0.000 3.068 63 H HA 0.494 5.070 4.556 0.032 0.000 0.342 63 H C -0.503 174.942 175.328 0.195 0.000 1.284 63 H CA -0.416 55.717 56.048 0.142 0.000 1.181 63 H CB 0.807 30.610 29.762 0.068 0.000 1.898 63 H HN 0.682 nan 8.280 nan 0.000 0.540 64 S N 1.063 117.004 115.700 0.402 0.000 2.624 64 S HA 0.203 4.693 4.470 0.033 0.000 0.263 64 S C 0.149 174.968 174.600 0.365 0.000 1.287 64 S CA -0.601 57.790 58.200 0.319 0.000 0.990 64 S CB 0.871 64.255 63.200 0.307 0.000 0.950 64 S HN 0.613 nan 8.310 nan 0.000 0.561 65 T N 2.193 116.911 114.554 0.273 0.000 2.853 65 T HA 0.176 4.546 4.350 0.033 0.000 0.298 65 T C 0.028 174.798 174.700 0.116 0.000 0.978 65 T CA -0.333 61.911 62.100 0.240 0.000 1.152 65 T CB -0.073 68.934 68.868 0.232 0.000 0.914 65 T HN 0.516 nan 8.240 nan 0.000 0.539 66 L N 5.662 126.924 121.223 0.065 0.000 2.530 66 L HA 0.275 4.634 4.340 0.033 0.000 0.273 66 L C 0.391 177.295 176.870 0.057 0.000 1.141 66 L CA 0.570 55.410 54.840 0.001 0.000 0.905 66 L CB -0.741 41.274 42.059 -0.073 0.000 1.202 66 L HN 0.819 nan 8.230 nan 0.000 0.473 67 E N 5.046 125.262 120.200 0.027 0.000 2.456 67 E HA 0.735 5.105 4.350 0.033 0.000 0.278 67 E C -1.435 175.107 176.600 -0.098 0.000 1.034 67 E CA -1.259 55.212 56.400 0.119 0.000 0.846 67 E CB 1.533 31.250 29.700 0.029 0.000 1.460 67 E HN 0.593 nan 8.360 nan 0.000 0.463 68 R N -0.051 120.312 120.500 -0.229 0.000 2.734 68 R HA 0.702 5.062 4.340 0.033 0.000 0.271 68 R C -1.500 174.494 176.300 -0.509 0.000 1.021 68 R CA -0.743 55.022 56.100 -0.558 0.000 0.893 68 R CB 1.617 31.427 30.300 -0.816 0.000 1.244 68 R HN 0.897 nan 8.270 nan 0.000 0.464 69 H N -1.941 116.836 119.070 -0.488 0.000 2.904 69 H HA 0.138 4.713 4.556 0.032 0.000 0.290 69 H C -0.358 174.072 175.328 -1.497 0.000 1.437 69 H CA -0.968 54.558 56.048 -0.871 0.000 1.147 69 H CB 0.334 29.745 29.762 -0.586 0.000 1.824 69 H HN 0.536 nan 8.280 nan 0.000 0.505 70 Q N 0.617 119.605 119.800 -1.352 0.000 2.079 70 Q HA -0.074 4.286 4.340 0.033 0.000 0.200 70 Q C 0.121 175.773 176.000 -0.580 0.000 0.974 70 Q CA 1.301 56.347 55.803 -1.261 0.000 0.840 70 Q CB -0.270 28.178 28.738 -0.482 0.000 0.898 70 Q HN 0.860 nan 8.270 nan 0.000 0.430 71 H N -0.767 118.106 119.070 -0.328 0.000 2.732 71 H HA 0.479 5.055 4.556 0.032 0.000 0.351 71 H C -0.507 174.692 175.328 -0.215 0.000 1.090 71 H CA 0.221 56.117 56.048 -0.254 0.000 1.431 71 H CB 0.321 29.896 29.762 -0.311 0.000 1.447 71 H HN 0.145 nan 8.280 nan 0.000 0.582 72 A N 3.883 126.627 122.820 -0.126 0.000 2.332 72 A HA 0.230 4.569 4.320 0.033 0.000 0.258 72 A C -0.250 177.247 177.584 -0.145 0.000 1.087 72 A CA -0.423 51.536 52.037 -0.130 0.000 0.802 72 A CB 0.302 19.273 19.000 -0.049 0.000 1.042 72 A HN 0.890 nan 8.150 nan 0.000 0.489 73 H N -0.441 118.631 119.070 0.003 0.000 2.538 73 H HA 0.515 5.091 4.556 0.034 0.000 0.353 73 H C 0.103 175.445 175.328 0.024 0.000 1.109 73 H CA -0.019 56.050 56.048 0.035 0.000 1.192 73 H CB 1.892 31.641 29.762 -0.022 0.000 1.555 73 H HN 0.838 nan 8.280 nan 0.000 0.518 74 G N 2.224 111.143 108.800 0.198 0.000 2.437 74 G HA2 0.484 4.464 3.960 0.033 0.000 0.315 74 G HA3 0.484 4.464 3.960 0.033 0.000 0.315 74 G C -0.364 174.623 174.900 0.146 0.000 1.210 74 G CA -0.206 44.976 45.100 0.136 0.000 0.943 74 G HN 0.355 nan 8.290 nan 0.000 0.471 78 L N 4.227 125.684 121.223 0.390 0.000 2.685 78 L HA 0.443 4.803 4.340 0.033 0.000 0.235 78 L C 0.373 177.459 176.870 0.360 0.000 1.070 78 L CA 1.069 56.206 54.840 0.495 0.000 0.888 78 L CB 0.301 42.708 42.059 0.579 0.000 1.203 78 L HN 0.658 nan 8.230 nan 0.000 0.499 79 K N -0.941 119.576 120.400 0.195 0.000 2.523 79 K HA 0.536 4.875 4.320 0.033 0.000 0.257 79 K C 0.104 176.702 176.600 -0.002 0.000 0.932 79 K CA -0.082 56.206 56.287 0.002 0.000 0.812 79 K CB 1.395 33.669 32.500 -0.377 0.000 1.326 79 K HN 0.150 nan 8.250 nan 0.000 0.433 80 G N 2.732 111.523 108.800 -0.015 0.000 2.528 80 G HA2 -0.306 3.674 3.960 0.033 0.000 0.262 80 G HA3 -0.306 3.674 3.960 0.033 0.000 0.262 80 G C -0.947 173.963 174.900 0.016 0.000 1.200 80 G CA 0.373 45.474 45.100 0.002 0.000 0.951 80 G HN 1.006 nan 8.290 nan 0.000 0.566 81 R N -1.345 119.171 120.500 0.027 0.000 2.741 81 R HA 0.782 5.142 4.340 0.033 0.000 0.274 81 R C 0.159 176.476 176.300 0.029 0.000 1.029 81 R CA -0.056 56.051 56.100 0.012 0.000 0.880 81 R CB 1.008 31.297 30.300 -0.018 0.000 1.264 81 R HN 2.487 nan 8.270 nan 0.000 0.465 82 G N -0.164 108.620 108.800 -0.026 0.000 2.392 82 G HA2 0.324 4.303 3.960 0.033 0.000 0.260 82 G HA3 0.324 4.303 3.960 0.033 0.000 0.260 82 G C -1.905 172.879 174.900 -0.192 0.000 1.226 82 G CA -0.766 44.340 45.100 0.010 0.000 0.913 82 G HN 0.647 nan 8.290 nan 0.000 0.483 83 H N -0.662 118.517 119.070 0.182 0.000 2.768 83 H HA 0.820 5.397 4.556 0.035 0.000 0.371 83 H C 0.327 175.814 175.328 0.267 0.000 1.151 83 H CA 0.401 56.587 56.048 0.230 0.000 1.165 83 H CB 2.024 31.963 29.762 0.294 0.000 1.722 83 H HN 0.880 nan 8.280 nan 0.000 0.543 87 G N 7.236 116.036 108.800 0.001 0.000 2.574 87 G HA2 -0.331 3.648 3.960 0.033 0.000 0.301 87 G HA3 -0.331 3.648 3.960 0.033 0.000 0.301 87 G C 0.575 175.478 174.900 0.005 0.000 1.166 87 G CA 1.175 46.297 45.100 0.036 0.000 0.971 87 G HN 2.129 nan 8.290 nan 0.000 0.542 88 R N 0.736 121.222 120.500 -0.023 0.000 2.509 88 R HA 0.675 5.035 4.340 0.033 0.000 0.300 88 R C 0.794 177.045 176.300 -0.081 0.000 0.985 88 R CA 0.605 56.674 56.100 -0.052 0.000 1.092 88 R CB 0.554 30.839 30.300 -0.025 0.000 1.237 88 R HN 1.100 nan 8.270 nan 0.000 0.546 89 A N 1.527 124.292 122.820 -0.092 0.000 2.354 89 A HA 0.470 4.810 4.320 0.033 0.000 0.281 89 A C -0.148 177.333 177.584 -0.171 0.000 1.174 89 A CA -0.341 51.636 52.037 -0.099 0.000 0.828 89 A CB 0.813 19.767 19.000 -0.077 0.000 1.099 89 A HN 0.111 nan 8.150 nan 0.000 0.516 90 V N 2.676 122.502 119.914 -0.146 0.000 2.417 90 V HA 0.655 4.795 4.120 0.033 0.000 0.291 90 V C 0.307 176.376 176.094 -0.042 0.000 1.024 90 V CA -0.183 62.014 62.300 -0.171 0.000 0.861 90 V CB 1.504 33.253 31.823 -0.123 0.000 0.985 90 V HN 0.935 nan 8.190 nan 0.000 0.436 91 S N 3.056 118.750 115.700 -0.010 0.000 2.546 91 S HA 0.817 5.307 4.470 0.033 0.000 0.274 91 S C -0.199 174.473 174.600 0.120 0.000 1.121 91 S CA -0.110 58.126 58.200 0.060 0.000 0.887 91 S CB 1.769 64.971 63.200 0.002 0.000 1.094 91 S HN 1.162 nan 8.310 nan 0.000 0.474 92 A N 2.017 124.887 122.820 0.083 0.000 2.445 92 A HA 0.597 4.936 4.320 0.033 0.000 0.242 92 A C 0.103 177.610 177.584 -0.128 0.000 1.075 92 A CA -0.017 51.877 52.037 -0.238 0.000 0.777 92 A CB -0.218 18.684 19.000 -0.164 0.000 1.013 92 A HN 1.545 nan 8.150 nan 0.000 0.493 93 V N -1.657 118.166 119.914 -0.152 0.000 3.007 93 V HA 0.992 5.132 4.120 0.033 0.000 0.311 93 V C -0.262 175.816 176.094 -0.027 0.000 1.120 93 V CA -0.162 62.118 62.300 -0.032 0.000 0.980 93 V CB 1.156 33.010 31.823 0.052 0.000 1.033 93 V HN 2.188 nan 8.190 nan 0.000 0.429 94 A N 3.352 126.172 122.820 -0.001 0.000 2.610 94 A HA 1.014 5.353 4.320 0.033 0.000 0.291 94 A C -3.347 174.222 177.584 -0.025 0.000 1.086 94 A CA -1.658 50.369 52.037 -0.017 0.000 0.677 94 A CB 1.823 20.799 19.000 -0.039 0.000 1.278 94 A HN 0.708 nan 8.150 nan 0.000 0.414 95 P HA 0.309 nan 4.420 nan 0.000 0.268 95 P C -1.160 175.909 177.300 -0.386 0.000 1.204 95 P CA 0.623 63.565 63.100 -0.265 0.000 0.768 95 P CB -0.033 31.359 31.700 -0.514 0.000 0.842 96 Y N 1.110 121.463 120.300 0.087 0.000 2.723 96 Y HA 0.224 4.791 4.550 0.028 0.000 0.374 96 Y C 0.409 176.362 175.900 0.089 0.000 1.062 96 Y CA -0.712 57.450 58.100 0.103 0.000 1.321 96 Y CB -0.461 38.062 38.460 0.105 0.000 1.405 96 Y HN 0.212 nan 8.280 nan 0.000 0.583 97 D N 1.448 121.941 120.400 0.155 0.000 2.399 97 D HA 0.171 4.830 4.640 0.033 0.000 0.241 97 D C -0.029 176.350 176.300 0.131 0.000 1.133 97 D CA 0.283 54.354 54.000 0.118 0.000 0.890 97 D CB 1.279 42.125 40.800 0.076 0.000 1.201 97 D HN 0.314 nan 8.370 nan 0.000 0.432 98 L N 1.130 122.416 121.223 0.105 0.000 2.295 98 L HA 0.441 4.800 4.340 0.033 0.000 0.285 98 L C -0.325 176.591 176.870 0.076 0.000 1.035 98 L CA -0.932 53.966 54.840 0.096 0.000 0.806 98 L CB 1.469 43.578 42.059 0.083 0.000 1.214 98 L HN -0.045 nan 8.230 nan 0.000 0.426 99 V N 1.754 121.717 119.914 0.083 0.000 2.444 99 V HA 0.378 4.517 4.120 0.033 0.000 0.294 99 V C -0.019 176.110 176.094 0.058 0.000 1.022 99 V CA -0.416 61.925 62.300 0.069 0.000 0.850 99 V CB 1.813 33.711 31.823 0.125 0.000 0.992 99 V HN 0.750 nan 8.190 nan 0.000 0.426 100 T N 6.557 121.129 114.554 0.029 0.000 2.758 100 T HA 0.639 5.009 4.350 0.033 0.000 0.285 100 T C -0.207 174.491 174.700 -0.004 0.000 0.981 100 T CA -0.054 62.061 62.100 0.025 0.000 0.965 100 T CB 0.639 69.519 68.868 0.020 0.000 0.927 100 T HN 0.432 nan 8.240 nan 0.000 0.448 101 I N 6.164 126.732 120.570 -0.003 0.000 2.405 101 I HA 0.307 4.496 4.170 0.033 0.000 0.280 101 I C -2.349 173.727 176.117 -0.069 0.000 1.027 101 I CA -2.482 58.779 61.300 -0.065 0.000 1.161 101 I CB 1.563 39.470 38.000 -0.154 0.000 1.300 101 I HN 0.318 nan 8.210 nan 0.000 0.463 102 P HA 0.131 nan 4.420 nan 0.000 0.274 102 P C 0.401 177.639 177.300 -0.103 0.000 1.237 102 P CA -0.232 62.835 63.100 -0.054 0.000 0.793 102 P CB 0.578 32.265 31.700 -0.021 0.000 0.977 103 G N 0.618 109.347 108.800 -0.118 0.000 2.287 103 G HA2 -0.014 3.966 3.960 0.033 0.000 0.235 103 G HA3 -0.014 3.966 3.960 0.033 0.000 0.235 103 G C -0.341 174.478 174.900 -0.135 0.000 1.258 103 G CA -0.190 44.759 45.100 -0.252 0.000 0.884 103 G HN 0.709 nan 8.290 nan 0.000 0.518 104 W N 0.119 121.292 121.300 -0.212 0.000 2.062 104 W HA -0.248 4.432 4.660 0.033 0.000 0.257 104 W C 1.193 177.492 176.519 -0.368 0.000 1.024 104 W CA 0.428 57.592 57.345 -0.301 0.000 0.471 104 W CB -1.786 27.534 29.460 -0.233 0.000 2.039 104 W HN 0.623 nan 8.180 nan 0.000 1.321 105 S N -0.038 115.600 115.700 -0.103 0.000 2.564 105 S HA 0.216 4.705 4.470 0.033 0.000 0.278 105 S C 0.001 174.559 174.600 -0.069 0.000 1.333 105 S CA -0.532 57.618 58.200 -0.082 0.000 1.048 105 S CB 0.328 63.514 63.200 -0.022 0.000 0.900 105 S HN 0.168 nan 8.310 nan 0.000 0.505 106 W N 4.387 125.697 121.300 0.017 0.000 2.210 106 W HA 0.243 4.921 4.660 0.032 0.000 0.330 106 W C 1.055 177.556 176.519 -0.030 0.000 1.334 106 W CA -0.119 57.195 57.345 -0.051 0.000 1.227 106 W CB 0.344 29.760 29.460 -0.073 0.000 1.178 106 W HN 0.638 nan 8.180 nan 0.000 0.560 107 H N 0.929 120.069 119.070 0.117 0.000 3.012 107 H HA 0.586 5.161 4.556 0.032 0.000 0.367 107 H C -1.632 173.666 175.328 -0.051 0.000 1.211 107 H CA -1.262 54.747 56.048 -0.066 0.000 1.139 107 H CB 1.947 31.642 29.762 -0.111 0.000 1.838 107 H HN 0.554 nan 8.280 nan 0.000 0.550 108 Q N 1.861 121.589 119.800 -0.120 0.000 2.438 108 Q HA 0.415 4.775 4.340 0.033 0.000 0.272 108 Q C -2.121 173.765 176.000 -0.192 0.000 0.994 108 Q CA -0.606 55.198 55.803 0.000 0.000 0.887 108 Q CB 2.633 31.484 28.738 0.188 0.000 1.432 108 Q HN 0.498 nan 8.270 nan 0.000 0.392 109 F N 1.499 121.562 119.950 0.188 0.000 2.469 109 F HA 0.622 5.169 4.527 0.032 0.000 0.332 109 F C 0.091 176.039 175.800 0.247 0.000 1.103 109 F CA -0.584 57.515 58.000 0.165 0.000 0.979 109 F CB 1.805 40.773 39.000 -0.053 0.000 1.137 109 F HN 0.264 nan 8.300 nan 0.000 0.463 110 R N 1.736 122.460 120.500 0.373 0.000 2.532 110 R HA 0.723 5.083 4.340 0.033 0.000 0.297 110 R C -1.008 175.417 176.300 0.209 0.000 0.984 110 R CA -1.041 55.181 56.100 0.204 0.000 0.884 110 R CB 2.065 32.298 30.300 -0.113 0.000 1.182 110 R HN 0.742 nan 8.270 nan 0.000 0.442 111 A N 4.959 127.882 122.820 0.171 0.000 2.331 111 A HA 0.511 4.850 4.320 0.033 0.000 0.283 111 A C -2.077 175.567 177.584 0.100 0.000 1.142 111 A CA -1.523 50.594 52.037 0.135 0.000 0.812 111 A CB 0.132 19.197 19.000 0.107 0.000 1.074 111 A HN 0.399 nan 8.150 nan 0.000 0.497 112 P HA 0.098 nan 4.420 nan 0.000 0.270 112 P C 0.833 178.161 177.300 0.046 0.000 1.227 112 P CA 0.494 63.641 63.100 0.079 0.000 0.788 112 P CB 0.642 32.391 31.700 0.082 0.000 0.926 113 A N 1.514 124.351 122.820 0.029 0.000 2.019 113 A HA -0.171 4.169 4.320 0.033 0.000 0.219 113 A C 1.467 179.060 177.584 0.016 0.000 1.164 113 A CA 1.933 53.979 52.037 0.016 0.000 0.644 113 A CB -1.018 17.983 19.000 0.002 0.000 0.805 113 A HN 0.703 nan 8.150 nan 0.000 0.449 114 D N -1.567 118.845 120.400 0.020 0.000 2.398 114 D HA 0.134 4.794 4.640 0.033 0.000 0.210 114 D C 0.270 176.587 176.300 0.029 0.000 1.094 114 D CA 0.106 54.118 54.000 0.019 0.000 0.839 114 D CB 0.158 40.966 40.800 0.013 0.000 0.963 114 D HN 0.526 nan 8.370 nan 0.000 0.506 115 E N -0.166 120.051 120.200 0.029 0.000 2.372 115 E HA 0.556 4.925 4.350 0.033 0.000 0.279 115 E C -1.557 175.055 176.600 0.020 0.000 0.946 115 E CA -0.880 55.536 56.400 0.026 0.000 0.769 115 E CB 2.311 32.031 29.700 0.034 0.000 1.230 115 E HN 0.085 nan 8.360 nan 0.000 0.442 116 A N 2.411 125.230 122.820 -0.002 0.000 2.322 116 A HA 0.537 4.877 4.320 0.033 0.000 0.269 116 A C -1.017 176.572 177.584 0.009 0.000 1.094 116 A CA -0.395 51.637 52.037 -0.009 0.000 0.807 116 A CB 0.549 19.518 19.000 -0.052 0.000 1.047 116 A HN 0.401 nan 8.150 nan 0.000 0.487 117 L N 1.804 123.051 121.223 0.040 0.000 2.305 117 L HA 0.723 5.082 4.340 0.033 0.000 0.284 117 L C 0.254 177.142 176.870 0.030 0.000 1.013 117 L CA 0.099 54.992 54.840 0.089 0.000 0.819 117 L CB 1.400 43.579 42.059 0.201 0.000 1.227 117 L HN 0.724 nan 8.230 nan 0.000 0.417 118 G N 4.486 113.295 108.800 0.015 0.000 2.461 118 G HA2 0.667 4.647 3.960 0.033 0.000 0.323 118 G HA3 0.667 4.647 3.960 0.033 0.000 0.323 118 G C -1.539 173.414 174.900 0.088 0.000 1.229 118 G CA -0.432 44.601 45.100 -0.111 0.000 0.941 118 G HN 0.655 nan 8.290 nan 0.000 0.477 119 F N 0.192 120.049 119.950 -0.154 0.000 2.641 119 F HA 0.662 5.206 4.527 0.029 0.000 0.308 119 F C -1.028 174.810 175.800 0.064 0.000 1.105 119 F CA -1.738 56.253 58.000 -0.014 0.000 0.964 119 F CB 1.095 39.969 39.000 -0.209 0.000 1.294 119 F HN 0.367 nan 8.300 nan 0.000 0.442 120 L N 2.815 124.261 121.223 0.371 0.000 2.395 120 L HA 0.576 4.935 4.340 0.033 0.000 0.269 120 L C 0.145 177.218 176.870 0.338 0.000 1.133 120 L CA -0.482 54.542 54.840 0.307 0.000 0.812 120 L CB 1.224 43.438 42.059 0.258 0.000 1.125 120 L HN 0.993 nan 8.230 nan 0.000 0.452 124 N N 0.808 119.477 118.700 -0.050 0.000 2.492 124 N HA 0.531 5.291 4.740 0.033 0.000 0.260 124 N C 1.198 176.647 175.510 -0.102 0.000 1.215 124 N CA 0.476 53.483 53.050 -0.070 0.000 0.923 124 N CB 1.758 40.197 38.487 -0.080 0.000 1.092 124 N HN 1.151 nan 8.380 nan 0.000 0.448 125 A N 2.360 125.140 122.820 -0.067 0.000 1.877 125 A HA -0.114 4.225 4.320 0.033 0.000 0.216 125 A C 0.580 178.108 177.584 -0.093 0.000 1.186 125 A CA 1.250 53.248 52.037 -0.065 0.000 0.620 125 A CB -0.106 18.871 19.000 -0.038 0.000 0.822 125 A HN 0.555 nan 8.150 nan 0.000 0.443 126 E N 0.629 120.776 120.200 -0.088 0.000 2.130 126 E HA 0.447 4.816 4.350 0.033 0.000 0.284 126 E C -0.087 176.430 176.600 -0.139 0.000 1.018 126 E CA -0.093 56.252 56.400 -0.092 0.000 0.817 126 E CB 0.710 30.377 29.700 -0.055 0.000 1.078 126 E HN 0.691 nan 8.360 nan 0.000 0.396 127 R N 0.786 121.174 120.500 -0.186 0.000 2.690 127 R HA 0.304 4.664 4.340 0.033 0.000 0.269 127 R C -1.060 175.116 176.300 -0.207 0.000 1.037 127 R CA -0.902 55.019 56.100 -0.299 0.000 0.877 127 R CB 0.900 30.755 30.300 -0.741 0.000 1.255 127 R HN 0.268 nan 8.270 nan 0.000 0.467 128 D N 1.135 121.481 120.400 -0.089 0.000 2.354 128 D HA 0.120 4.779 4.640 0.033 0.000 0.247 128 D C -0.683 175.645 176.300 0.046 0.000 1.138 128 D CA -0.527 53.481 54.000 0.014 0.000 0.958 128 D CB 0.899 41.732 40.800 0.056 0.000 1.144 128 D HN 0.300 nan 8.370 nan 0.000 0.458 129 K N 0.717 121.161 120.400 0.073 0.000 2.270 129 K HA 0.328 4.668 4.320 0.033 0.000 0.276 129 K C -2.138 174.559 176.600 0.161 0.000 1.023 129 K CA -1.135 55.214 56.287 0.104 0.000 0.955 129 K CB 0.468 33.025 32.500 0.095 0.000 0.975 129 K HN 0.516 nan 8.250 nan 0.000 0.471 130 P HA 0.078 nan 4.420 nan 0.000 0.267 130 P C -0.633 176.788 177.300 0.201 0.000 1.200 130 P CA 0.050 63.315 63.100 0.274 0.000 0.772 130 P CB 0.409 32.287 31.700 0.297 0.000 0.855 131 Q N 1.234 121.146 119.800 0.187 0.000 2.312 131 Q HA 0.512 4.872 4.340 0.033 0.000 0.263 131 Q C -0.640 175.521 176.000 0.268 0.000 0.995 131 Q CA -0.758 55.166 55.803 0.202 0.000 0.853 131 Q CB 1.411 30.274 28.738 0.207 0.000 1.300 131 Q HN 0.341 nan 8.270 nan 0.000 0.448 132 L N 2.849 124.222 121.223 0.250 0.000 2.360 132 L HA 0.577 4.936 4.340 0.033 0.000 0.271 132 L C -2.028 174.999 176.870 0.260 0.000 1.057 132 L CA -2.271 52.712 54.840 0.239 0.000 0.803 132 L CB 0.337 42.471 42.059 0.125 0.000 1.207 132 L HN 0.405 nan 8.230 nan 0.000 0.445 133 P HA 0.098 nan 4.420 nan 0.000 0.271 133 P C -0.326 176.951 177.300 -0.037 0.000 1.216 133 P CA -0.315 62.716 63.100 -0.116 0.000 0.776 133 P CB 0.719 32.035 31.700 -0.639 0.000 0.881 134 T N -1.323 113.236 114.554 0.009 0.000 2.788 134 T HA 0.104 4.473 4.350 0.033 0.000 0.280 134 T C 1.260 175.927 174.700 -0.054 0.000 0.984 134 T CA -0.252 61.847 62.100 -0.002 0.000 0.972 134 T CB 0.711 69.597 68.868 0.031 0.000 1.039 134 T HN 0.294 nan 8.240 nan 0.000 0.530 135 E N 0.534 120.709 120.200 -0.041 0.000 2.118 135 E HA -0.072 4.298 4.350 0.033 0.000 0.195 135 E C 2.234 178.800 176.600 -0.057 0.000 0.992 135 E CA 1.671 58.038 56.400 -0.055 0.000 0.804 135 E CB -0.901 28.776 29.700 -0.038 0.000 0.741 135 E HN 0.766 nan 8.360 nan 0.000 0.458 136 A N 0.830 123.630 122.820 -0.034 0.000 1.877 136 A HA -0.212 4.127 4.320 0.033 0.000 0.216 136 A C 1.922 179.483 177.584 -0.039 0.000 1.186 136 A CA 1.835 53.858 52.037 -0.025 0.000 0.620 136 A CB -0.715 18.286 19.000 0.001 0.000 0.822 136 A HN 0.251 nan 8.150 nan 0.000 0.443 137 D N 0.115 120.490 120.400 -0.042 0.000 2.106 137 D HA -0.165 4.494 4.640 0.033 0.000 0.191 137 D C 1.976 178.123 176.300 -0.255 0.000 0.997 137 D CA 1.307 55.248 54.000 -0.098 0.000 0.834 137 D CB -0.427 40.297 40.800 -0.127 0.000 0.956 137 D HN 0.435 nan 8.370 nan 0.000 0.448 138 L N 0.739 121.806 121.223 -0.261 0.000 2.042 138 L HA -0.108 4.252 4.340 0.033 0.000 0.210 138 L C 1.553 178.320 176.870 -0.171 0.000 1.076 138 L CA 0.583 55.268 54.840 -0.258 0.000 0.749 138 L CB -0.399 41.539 42.059 -0.202 0.000 0.893 138 L HN -0.051 nan 8.230 nan 0.000 0.432 142 R N 0.514 120.957 120.500 -0.095 0.000 2.237 142 R HA 0.104 4.464 4.340 0.033 0.000 0.219 142 R C 1.818 178.089 176.300 -0.048 0.000 1.080 142 R CA 0.966 57.024 56.100 -0.069 0.000 0.995 142 R CB -0.094 30.162 30.300 -0.073 0.000 0.875 142 R HN 0.385 nan 8.270 nan 0.000 0.462 143 A N 1.124 123.918 122.820 -0.043 0.000 2.070 143 A HA -0.132 4.207 4.320 0.033 0.000 0.220 143 A C 0.911 178.480 177.584 -0.026 0.000 1.159 143 A CA 0.759 52.777 52.037 -0.031 0.000 0.656 143 A CB -0.160 18.826 19.000 -0.025 0.000 0.800 143 A HN 0.158 nan 8.150 nan 0.000 0.453 144 D N -0.683 119.700 120.400 -0.028 0.000 2.302 144 D HA 0.135 4.795 4.640 0.033 0.000 0.248 144 D C -0.223 176.062 176.300 -0.024 0.000 1.094 144 D CA -0.294 53.691 54.000 -0.025 0.000 0.897 144 D CB 0.938 41.722 40.800 -0.027 0.000 1.200 144 D HN 0.070 nan 8.370 nan 0.000 0.429 145 D N 2.553 122.941 120.400 -0.019 0.000 2.137 145 D HA -0.059 4.601 4.640 0.033 0.000 0.202 145 D C 1.691 177.985 176.300 -0.011 0.000 0.970 145 D CA 0.934 54.925 54.000 -0.017 0.000 0.837 145 D CB -0.073 40.718 40.800 -0.015 0.000 0.981 145 D HN 0.525 nan 8.370 nan 0.000 0.475 146 A N 0.581 123.395 122.820 -0.011 0.000 1.930 146 A HA -0.108 4.231 4.320 0.033 0.000 0.217 146 A C 2.464 180.057 177.584 0.016 0.000 1.175 146 A CA 1.030 53.066 52.037 -0.002 0.000 0.627 146 A CB -0.596 18.397 19.000 -0.012 0.000 0.815 146 A HN 0.133 nan 8.150 nan 0.000 0.443 147 V N -0.213 119.696 119.914 -0.008 0.000 2.307 147 V HA -0.212 3.927 4.120 0.033 0.000 0.245 147 V C 3.064 179.187 176.094 0.048 0.000 1.045 147 V CA 1.847 64.145 62.300 -0.004 0.000 1.024 147 V CB -1.247 30.544 31.823 -0.053 0.000 0.651 147 V HN 0.598 nan 8.190 nan 0.000 0.449 148 A N 0.144 122.966 122.820 0.004 0.000 1.908 148 A HA -0.167 4.173 4.320 0.033 0.000 0.218 148 A C 2.435 180.017 177.584 -0.003 0.000 1.181 148 A CA 2.264 54.294 52.037 -0.011 0.000 0.627 148 A CB -0.873 18.110 19.000 -0.028 0.000 0.818 148 A HN 0.581 nan 8.150 nan 0.000 0.445 149 A N -1.166 121.657 122.820 0.006 0.000 1.908 149 A HA -0.090 4.250 4.320 0.033 0.000 0.218 149 A C 2.087 179.667 177.584 -0.008 0.000 1.181 149 A CA 1.681 53.712 52.037 -0.011 0.000 0.627 149 A CB -0.748 18.245 19.000 -0.012 0.000 0.818 149 A HN 0.780 nan 8.150 nan 0.000 0.445 150 F N 0.445 120.328 119.950 -0.112 0.000 2.134 150 F HA -0.094 4.452 4.527 0.031 0.000 0.299 150 F C 1.770 177.500 175.800 -0.117 0.000 1.097 150 F CA 1.743 59.668 58.000 -0.125 0.000 1.264 150 F CB -0.157 38.777 39.000 -0.110 0.000 1.001 150 F HN 0.122 nan 8.300 nan 0.000 0.479 151 L N -0.140 121.087 121.223 0.008 0.000 2.376 151 L HA -0.108 4.251 4.340 0.033 0.000 0.219 151 L C 1.291 178.054 176.870 -0.178 0.000 1.133 151 L CA 0.679 55.450 54.840 -0.114 0.000 0.816 151 L CB -0.595 41.449 42.059 -0.026 0.000 0.933 151 L HN 0.064 nan 8.230 nan 0.000 0.449 152 D N 0.114 120.430 120.400 -0.140 0.000 2.340 152 D HA 0.064 4.724 4.640 0.033 0.000 0.220 152 D C 1.591 177.804 176.300 -0.145 0.000 1.039 152 D CA 0.981 54.908 54.000 -0.122 0.000 0.866 152 D CB 0.566 41.316 40.800 -0.083 0.000 0.913 152 D HN 0.331 nan 8.370 nan 0.000 0.523 153 G N 0.778 109.447 108.800 -0.219 0.000 2.132 153 G HA2 -0.266 3.714 3.960 0.033 0.000 0.234 153 G HA3 -0.266 3.714 3.960 0.033 0.000 0.234 153 G C 0.660 175.452 174.900 -0.181 0.000 0.989 153 G CA 0.025 44.996 45.100 -0.216 0.000 0.676 153 G HN 0.390 nan 8.290 nan 0.000 0.522 154 L N 0.041 121.160 121.223 -0.174 0.000 2.965 154 L HA 0.527 4.886 4.340 0.033 0.000 0.254 154 L C 2.343 179.116 176.870 -0.162 0.000 1.220 154 L CA 0.542 55.303 54.840 -0.133 0.000 1.023 154 L CB 0.396 42.402 42.059 -0.088 0.000 1.355 154 L HN 0.277 nan 8.230 nan 0.000 0.545 155 A N 0.114 122.772 122.820 -0.271 0.000 2.119 155 A HA 0.164 4.504 4.320 0.033 0.000 0.217 155 A C 1.506 178.838 177.584 -0.420 0.000 1.153 155 A CA 0.933 52.752 52.037 -0.364 0.000 0.692 155 A CB -0.502 18.228 19.000 -0.451 0.000 0.799 155 A HN 0.379 nan 8.150 nan 0.000 0.458 156 G N 0.000 108.612 108.800 -0.313 0.000 5.446 156 G HA2 0.000 3.980 3.960 0.033 0.000 0.244 156 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 156 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925