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 1zcn_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKRMS NXXGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.937 176.870 0.112 0.000 1.165 7 L CA 0.000 54.874 54.840 0.058 0.000 0.813 7 L CB 0.000 42.143 42.059 0.140 0.000 0.961 8 P HA 0.210 nan 4.420 nan 0.000 0.271 8 P C -2.575 174.903 177.300 0.297 0.000 1.244 8 P CA -0.888 62.340 63.100 0.213 0.000 0.793 8 P CB -0.249 31.598 31.700 0.245 0.000 0.984 9 P HA 0.024 nan 4.420 nan 0.000 0.261 9 P C 0.944 178.273 177.300 0.049 0.000 1.183 9 P CA 1.681 64.849 63.100 0.113 0.000 0.761 9 P CB -0.085 31.659 31.700 0.073 0.000 0.785 10 G N 1.143 109.959 108.800 0.027 0.000 2.234 10 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 10 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 10 G C -0.277 174.553 174.900 -0.117 0.000 0.987 10 G CA -0.529 44.524 45.100 -0.078 0.000 0.625 10 G HN 0.414 nan 8.290 nan 0.000 0.532 11 W N 1.282 122.597 121.300 0.025 0.000 2.316 11 W HA 0.652 5.312 4.660 0.000 0.000 0.321 11 W C 0.602 177.180 176.519 0.098 0.000 1.203 11 W CA -0.056 57.302 57.345 0.022 0.000 1.214 11 W CB 0.894 30.368 29.460 0.024 0.000 1.169 11 W HN 0.290 nan 8.180 nan 0.000 0.561 12 E N 2.738 123.175 120.200 0.395 0.000 2.343 12 E HA 0.206 4.556 4.350 -0.000 0.000 0.278 12 E C -1.343 175.358 176.600 0.168 0.000 0.910 12 E CA -0.962 55.609 56.400 0.284 0.000 0.757 12 E CB 1.431 31.319 29.700 0.314 0.000 1.218 12 E HN 0.358 nan 8.360 nan 0.000 0.435 13 K N 3.606 124.039 120.400 0.055 0.000 2.339 13 K HA 0.222 4.542 4.320 -0.000 0.000 0.286 13 K C -0.539 175.883 176.600 -0.296 0.000 1.050 13 K CA -0.250 55.864 56.287 -0.288 0.000 0.956 13 K CB 0.517 32.904 32.500 -0.189 0.000 0.990 13 K HN 0.395 nan 8.250 nan 0.000 0.475 14 R N 2.921 123.095 120.500 -0.544 0.000 3.018 14 R HA 0.494 4.834 4.340 -0.000 0.000 0.243 14 R C -0.971 175.167 176.300 -0.269 0.000 1.315 14 R CA -1.166 54.663 56.100 -0.451 0.000 1.039 14 R CB 0.891 30.771 30.300 -0.700 0.000 1.315 14 R HN 0.620 nan 8.270 nan 0.000 0.492 15 M N 0.437 120.054 119.600 0.029 0.000 2.326 15 M HA 0.306 4.786 4.480 -0.000 0.000 0.292 15 M C -1.481 175.011 176.300 0.320 0.000 1.081 15 M CA -0.094 55.333 55.300 0.213 0.000 0.919 15 M CB 2.018 34.675 32.600 0.095 0.000 1.634 15 M HN 0.608 nan 8.290 nan 0.000 0.451 16 S N 4.380 120.270 115.700 0.316 0.000 2.756 16 S HA 0.726 5.196 4.470 -0.000 0.000 0.303 16 S C -0.556 174.113 174.600 0.114 0.000 1.135 16 S CA -0.775 57.503 58.200 0.131 0.000 1.066 16 S CB 0.540 63.664 63.200 -0.126 0.000 1.008 16 S HN 0.925 nan 8.310 nan 0.000 0.482 21 R N 1.012 121.597 120.500 0.142 0.000 2.295 21 R HA 0.581 4.921 4.340 -0.000 0.000 0.324 21 R C -0.440 176.070 176.300 0.350 0.000 0.968 21 R CA -0.563 55.656 56.100 0.198 0.000 0.837 21 R CB 2.637 33.071 30.300 0.223 0.000 1.133 21 R HN 0.003 nan 8.270 nan 0.000 0.450 22 V N 4.927 125.002 119.914 0.268 0.000 2.614 22 V HA 0.183 4.303 4.120 -0.000 0.000 0.291 22 V C -0.321 176.023 176.094 0.417 0.000 1.049 22 V CA 0.059 62.493 62.300 0.223 0.000 1.038 22 V CB -0.035 31.828 31.823 0.067 0.000 0.980 22 V HN 0.727 nan 8.190 nan 0.000 0.481 23 Y N 3.645 123.946 120.300 0.000 0.000 2.728 23 Y HA 0.775 5.325 4.550 -0.000 0.000 0.330 23 Y C -1.875 173.834 175.900 -0.318 0.000 1.234 23 Y CA -2.275 55.831 58.100 0.010 0.000 1.070 23 Y CB 1.352 39.765 38.460 -0.079 0.000 1.300 23 Y HN 0.401 nan 8.280 nan 0.000 0.467 24 Y N 1.464 121.793 120.300 0.047 0.000 2.376 24 Y HA 0.582 5.132 4.550 -0.000 0.000 0.340 24 Y C -1.207 174.897 175.900 0.341 0.000 0.965 24 Y CA -1.111 57.029 58.100 0.065 0.000 1.078 24 Y CB 1.921 40.419 38.460 0.064 0.000 1.193 24 Y HN 0.641 nan 8.280 nan 0.000 0.452 25 F N 3.954 123.974 119.950 0.117 0.000 2.520 25 F HA 0.483 5.009 4.527 -0.000 0.000 0.322 25 F C -0.818 174.815 175.800 -0.279 0.000 1.103 25 F CA -0.945 57.035 58.000 -0.034 0.000 0.926 25 F CB 1.246 40.099 39.000 -0.245 0.000 1.154 25 F HN 0.475 nan 8.300 nan 0.000 0.453 26 N N 4.556 122.386 118.700 -1.450 0.000 2.444 26 N HA 0.119 4.859 4.740 -0.000 0.000 0.262 26 N C 0.573 175.158 175.510 -1.543 0.000 0.974 26 N CA -0.183 51.931 53.050 -1.559 0.000 0.933 26 N CB 0.472 37.786 38.487 -1.955 0.000 1.137 26 N HN 0.753 nan 8.380 nan 0.000 0.498 27 H N 3.440 122.038 119.070 -0.787 0.000 2.545 27 H HA 0.021 4.577 4.556 -0.000 0.000 0.282 27 H C 1.271 176.429 175.328 -0.284 0.000 1.020 27 H CA 0.959 56.774 56.048 -0.389 0.000 1.243 27 H CB 0.967 30.699 29.762 -0.049 0.000 1.377 27 H HN 0.591 nan 8.280 nan 0.000 0.581 28 I N -0.038 120.371 120.570 -0.268 0.000 2.810 28 I HA -0.101 4.069 4.170 -0.000 0.000 0.262 28 I C 2.277 178.276 176.117 -0.197 0.000 1.131 28 I CA 1.214 62.414 61.300 -0.167 0.000 1.453 28 I CB 0.094 38.009 38.000 -0.141 0.000 1.161 28 I HN 0.132 nan 8.210 nan 0.000 0.444 29 T N -3.243 111.106 114.554 -0.341 0.000 3.060 29 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 29 T C 0.854 175.403 174.700 -0.252 0.000 1.079 29 T CA -0.036 61.900 62.100 -0.274 0.000 1.013 29 T CB -0.025 68.660 68.868 -0.304 0.000 0.975 29 T HN 0.214 nan 8.240 nan 0.000 0.518 30 N N 1.010 119.467 118.700 -0.404 0.000 2.778 30 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 30 N C 0.176 175.583 175.510 -0.172 0.000 1.069 30 N CA 0.892 53.786 53.050 -0.260 0.000 0.831 30 N CB -1.727 36.820 38.487 0.101 0.000 1.142 30 N HN 0.890 nan 8.380 nan 0.000 0.573 31 A N -0.042 122.571 122.820 -0.345 0.000 2.388 31 A HA 0.607 4.927 4.320 -0.000 0.000 0.257 31 A C 0.405 177.996 177.584 0.011 0.000 1.095 31 A CA 0.249 52.211 52.037 -0.124 0.000 0.791 31 A CB 0.626 19.559 19.000 -0.110 0.000 1.029 31 A HN 0.145 nan 8.150 nan 0.000 0.489 32 S N 0.963 116.786 115.700 0.205 0.000 2.521 32 S HA 0.642 5.112 4.470 -0.000 0.000 0.295 32 S C -0.718 174.000 174.600 0.198 0.000 1.098 32 S CA -0.680 57.725 58.200 0.342 0.000 0.999 32 S CB 1.518 64.865 63.200 0.245 0.000 1.034 32 S HN 0.839 nan 8.310 nan 0.000 0.483 33 Q N 0.715 120.677 119.800 0.270 0.000 2.435 33 Q HA 0.383 4.723 4.340 -0.000 0.000 0.282 33 Q C -0.700 175.393 176.000 0.156 0.000 1.020 33 Q CA -1.052 54.801 55.803 0.083 0.000 0.820 33 Q CB 0.684 29.517 28.738 0.160 0.000 1.436 33 Q HN 0.662 nan 8.270 nan 0.000 0.395 34 W N 0.654 122.112 121.300 0.264 0.000 2.418 34 W HA 0.037 4.697 4.660 0.000 0.000 0.292 34 W C 0.114 176.794 176.519 0.268 0.000 1.213 34 W CA 0.096 57.600 57.345 0.264 0.000 1.283 34 W CB 0.478 30.031 29.460 0.156 0.000 1.119 34 W HN 0.588 nan 8.180 nan 0.000 0.542 35 E N 0.968 121.367 120.200 0.332 0.000 2.360 35 E HA 0.084 4.434 4.350 -0.000 0.000 0.269 35 E C 0.117 176.566 176.600 -0.252 0.000 1.022 35 E CA -0.314 56.136 56.400 0.083 0.000 0.887 35 E CB 0.402 30.106 29.700 0.007 0.000 0.990 35 E HN -0.084 nan 8.360 nan 0.000 0.426 36 R N 4.875 125.073 120.500 -0.503 0.000 2.538 36 R HA -0.002 4.338 4.340 -0.000 0.000 0.282 36 R C -1.348 174.464 176.300 -0.812 0.000 1.009 36 R CA -0.948 54.443 56.100 -1.183 0.000 1.063 36 R CB 0.446 30.317 30.300 -0.714 0.000 0.945 36 R HN 0.429 nan 8.270 nan 0.000 0.414 37 P HA 0.003 nan 4.420 nan 0.000 0.234 37 P C -0.533 176.426 177.300 -0.568 0.000 1.167 37 P CA 0.674 63.201 63.100 -0.954 0.000 0.763 37 P CB 0.569 31.157 31.700 -1.854 0.000 0.835 52 P HA 0.211 nan 4.420 nan 0.000 0.272 52 P C 0.050 177.481 177.300 0.219 0.000 1.223 52 P CA -0.068 63.102 63.100 0.116 0.000 0.784 52 P CB 1.181 32.895 31.700 0.024 0.000 0.923 53 A N 2.091 124.994 122.820 0.139 0.000 2.169 53 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 53 A C 1.104 178.823 177.584 0.225 0.000 1.153 53 A CA 0.689 52.811 52.037 0.142 0.000 0.756 53 A CB -0.252 18.788 19.000 0.066 0.000 0.813 53 A HN 0.676 nan 8.150 nan 0.000 0.471 54 R N -1.234 119.379 120.500 0.187 0.000 2.634 54 R HA 0.458 4.798 4.340 -0.000 0.000 0.263 54 R C -1.881 174.287 176.300 -0.220 0.000 1.060 54 R CA -0.109 56.036 56.100 0.074 0.000 0.898 54 R CB 1.735 32.047 30.300 0.020 0.000 1.253 54 R HN 0.329 nan 8.270 nan 0.000 0.461 55 V N -0.115 119.450 119.914 -0.582 0.000 3.130 55 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 55 V C -1.177 174.467 176.094 -0.751 0.000 1.158 55 V CA -1.102 60.781 62.300 -0.695 0.000 1.029 55 V CB 2.016 33.273 31.823 -0.943 0.000 1.057 55 V HN 0.874 nan 8.190 nan 0.000 0.436 56 R N 0.972 121.194 120.500 -0.463 0.000 2.437 56 R HA 0.808 5.148 4.340 -0.000 0.000 0.310 56 R C -1.533 174.650 176.300 -0.194 0.000 0.955 56 R CA -0.147 55.778 56.100 -0.292 0.000 0.851 56 R CB 1.462 31.673 30.300 -0.149 0.000 1.161 56 R HN 1.008 nan 8.270 nan 0.000 0.446 57 C N 1.498 120.793 119.300 -0.008 0.000 2.889 57 C HA 0.651 5.111 4.460 -0.000 0.000 0.307 57 C C -0.459 174.644 174.990 0.188 0.000 1.251 57 C CA -0.519 58.557 59.018 0.096 0.000 1.593 57 C CB 2.468 30.360 27.740 0.253 0.000 2.104 57 C HN 0.865 nan 8.230 nan 0.000 0.476 58 S N 0.612 116.396 115.700 0.139 0.000 2.648 58 S HA 0.860 5.330 4.470 -0.000 0.000 0.305 58 S C -1.041 173.860 174.600 0.502 0.000 1.094 58 S CA -0.403 57.963 58.200 0.278 0.000 0.983 58 S CB 1.414 64.713 63.200 0.164 0.000 1.101 58 S HN 0.962 nan 8.310 nan 0.000 0.514 59 H N -0.000 119.387 119.070 0.529 0.000 3.037 59 H HA 0.594 5.150 4.556 -0.000 0.000 0.355 59 H C -2.033 173.549 175.328 0.423 0.000 1.263 59 H CA -1.097 55.323 56.048 0.621 0.000 1.129 59 H CB 0.536 30.677 29.762 0.632 0.000 1.861 59 H HN 0.584 nan 8.280 nan 0.000 0.546 60 L N 3.030 124.299 121.223 0.077 0.000 2.343 60 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 60 L C -1.562 175.184 176.870 -0.206 0.000 0.996 60 L CA -1.081 53.596 54.840 -0.272 0.000 0.831 60 L CB 1.175 42.971 42.059 -0.439 0.000 1.232 60 L HN 0.558 nan 8.230 nan 0.000 0.413 61 L N 6.089 127.112 121.223 -0.335 0.000 2.317 61 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 61 L C -1.227 175.530 176.870 -0.188 0.000 1.024 61 L CA -0.199 54.463 54.840 -0.296 0.000 0.810 61 L CB 1.905 43.767 42.059 -0.329 0.000 1.240 61 L HN 0.354 nan 8.230 nan 0.000 0.427 62 V N 5.538 125.353 119.914 -0.165 0.000 2.350 62 V HA 0.454 4.574 4.120 -0.000 0.000 0.285 62 V C 0.112 176.132 176.094 -0.122 0.000 1.014 62 V CA -0.786 61.466 62.300 -0.080 0.000 0.831 62 V CB 1.210 33.041 31.823 0.012 0.000 1.000 62 V HN 0.765 nan 8.190 nan 0.000 0.433 63 K N 3.196 123.515 120.400 -0.135 0.000 2.098 63 K HA 0.668 4.988 4.320 -0.000 0.000 0.244 63 K C -0.514 176.015 176.600 -0.118 0.000 1.014 63 K CA -0.603 55.559 56.287 -0.208 0.000 0.917 63 K CB 1.027 33.413 32.500 -0.189 0.000 1.072 63 K HN 0.969 nan 8.250 nan 0.000 0.477 64 H N -3.336 115.715 119.070 -0.031 0.000 2.943 64 H HA 0.176 4.732 4.556 -0.000 0.000 0.323 64 H C 0.476 175.800 175.328 -0.007 0.000 1.296 64 H CA -0.726 55.313 56.048 -0.016 0.000 1.155 64 H CB 0.644 30.407 29.762 0.002 0.000 1.882 64 H HN 0.469 nan 8.280 nan 0.000 0.553 65 S N -0.975 114.853 115.700 0.213 0.000 2.465 65 S HA -0.181 4.289 4.470 -0.000 0.000 0.241 65 S C 0.871 175.567 174.600 0.161 0.000 1.000 65 S CA 1.101 59.378 58.200 0.128 0.000 0.964 65 S CB -0.311 62.941 63.200 0.087 0.000 0.763 65 S HN 0.623 nan 8.310 nan 0.000 0.512 66 Q N 1.163 121.192 119.800 0.382 0.000 2.247 66 Q HA 0.389 4.729 4.340 -0.000 0.000 0.204 66 Q C 0.023 176.104 176.000 0.135 0.000 0.872 66 Q CA -0.018 55.952 55.803 0.278 0.000 0.951 66 Q CB 0.385 29.310 28.738 0.312 0.000 1.099 66 Q HN 0.494 nan 8.270 nan 0.000 0.501 67 S N 1.329 116.945 115.700 -0.139 0.000 2.573 67 S HA 0.025 4.495 4.470 -0.000 0.000 0.277 67 S C 1.491 176.054 174.600 -0.062 0.000 1.346 67 S CA -0.260 57.805 58.200 -0.226 0.000 1.034 67 S CB 0.855 63.859 63.200 -0.326 0.000 0.879 67 S HN 0.416 nan 8.310 nan 0.000 0.528 68 R N 2.006 122.488 120.500 -0.031 0.000 2.127 68 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 68 R C 0.259 176.551 176.300 -0.013 0.000 1.134 68 R CA 1.197 57.295 56.100 -0.004 0.000 0.975 68 R CB -0.100 30.203 30.300 0.007 0.000 0.865 68 R HN 0.379 nan 8.270 nan 0.000 0.447 69 R N 1.535 122.017 120.500 -0.030 0.000 2.494 69 R HA 0.241 4.581 4.340 -0.000 0.000 0.284 69 R C -2.318 173.954 176.300 -0.045 0.000 1.525 69 R CA -1.785 54.299 56.100 -0.026 0.000 1.460 69 R CB 1.792 32.083 30.300 -0.015 0.000 1.134 69 R HN 0.152 nan 8.270 nan 0.000 0.592 70 P HA -0.018 nan 4.420 nan 0.000 0.246 70 P C -0.648 176.625 177.300 -0.045 0.000 1.675 70 P CA 0.517 63.587 63.100 -0.050 0.000 0.908 70 P CB 0.285 31.971 31.700 -0.023 0.000 1.890 71 S N -0.171 115.499 115.700 -0.050 0.000 2.547 71 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 71 S C -1.018 173.550 174.600 -0.054 0.000 1.150 71 S CA -0.302 57.870 58.200 -0.048 0.000 0.850 71 S CB 1.454 64.640 63.200 -0.024 0.000 1.118 71 S HN 0.290 nan 8.310 nan 0.000 0.461 72 S N 3.137 118.788 115.700 -0.081 0.000 2.656 72 S HA 0.493 4.963 4.470 -0.000 0.000 0.273 72 S C 0.885 175.427 174.600 -0.098 0.000 1.168 72 S CA -0.592 57.551 58.200 -0.094 0.000 0.817 72 S CB 0.281 63.343 63.200 -0.231 0.000 1.146 72 S HN 1.211 nan 8.310 nan 0.000 0.475 73 W N 1.857 123.143 121.300 -0.023 0.000 2.364 73 W HA -0.096 4.564 4.660 -0.000 0.000 0.281 73 W C 1.323 177.829 176.519 -0.021 0.000 1.219 73 W CA 1.372 58.703 57.345 -0.022 0.000 1.220 73 W CB -0.824 28.619 29.460 -0.028 0.000 1.127 73 W HN 0.930 nan 8.180 nan 0.000 0.556 74 R N 0.876 120.825 120.500 -0.918 0.000 2.312 74 R HA 0.199 4.539 4.340 -0.000 0.000 0.205 74 R C 0.393 176.466 176.300 -0.379 0.000 0.904 74 R CA 0.123 55.734 56.100 -0.815 0.000 1.052 74 R CB -0.117 29.343 30.300 -1.401 0.000 1.014 74 R HN 0.227 nan 8.270 nan 0.000 0.503 75 Q N 0.712 120.342 119.800 -0.284 0.000 2.296 75 Q HA 0.044 4.384 4.340 -0.000 0.000 0.254 75 Q C -0.509 175.431 176.000 -0.101 0.000 0.936 75 Q CA -0.276 55.431 55.803 -0.161 0.000 0.834 75 Q CB 2.169 30.811 28.738 -0.161 0.000 1.340 75 Q HN 0.035 nan 8.270 nan 0.000 0.428 76 E N 3.022 123.186 120.200 -0.060 0.000 2.070 76 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 76 E C -0.354 176.225 176.600 -0.035 0.000 1.004 76 E CA 1.611 57.990 56.400 -0.034 0.000 0.805 76 E CB 0.318 30.006 29.700 -0.019 0.000 0.744 76 E HN 0.235 nan 8.360 nan 0.000 0.451 77 K N 0.498 120.875 120.400 -0.038 0.000 2.559 77 K HA 0.258 4.578 4.320 -0.000 0.000 0.249 77 K C -1.296 175.282 176.600 -0.037 0.000 0.958 77 K CA -0.451 55.818 56.287 -0.031 0.000 0.901 77 K CB 0.618 33.106 32.500 -0.019 0.000 1.124 77 K HN -0.007 nan 8.250 nan 0.000 0.437 78 I N 5.132 125.676 120.570 -0.042 0.000 2.505 78 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 78 I C 1.090 177.199 176.117 -0.014 0.000 1.104 78 I CA 0.335 61.610 61.300 -0.041 0.000 1.387 78 I CB 0.410 38.377 38.000 -0.055 0.000 1.404 78 I HN 0.841 nan 8.210 nan 0.000 0.528 79 T N 3.167 117.715 114.554 -0.009 0.000 3.010 79 T HA 0.101 4.451 4.350 -0.000 0.000 0.257 79 T C 0.865 175.574 174.700 0.015 0.000 1.020 79 T CA -0.533 61.569 62.100 0.004 0.000 0.938 79 T CB 0.127 68.992 68.868 -0.004 0.000 1.049 79 T HN 0.636 nan 8.240 nan 0.000 0.522 80 R N 2.364 122.874 120.500 0.015 0.000 2.679 80 R HA 0.353 4.693 4.340 -0.000 0.000 0.268 80 R C 0.314 176.645 176.300 0.052 0.000 1.044 80 R CA -0.054 56.058 56.100 0.021 0.000 1.105 80 R CB -0.224 30.083 30.300 0.013 0.000 0.989 80 R HN 0.244 nan 8.270 nan 0.000 0.447 81 T N -0.909 113.658 114.554 0.023 0.000 2.816 81 T HA 0.099 4.449 4.350 -0.000 0.000 0.282 81 T C 1.031 175.714 174.700 -0.027 0.000 0.993 81 T CA -0.600 61.502 62.100 0.003 0.000 0.994 81 T CB 1.317 70.173 68.868 -0.021 0.000 1.025 81 T HN 0.817 nan 8.240 nan 0.000 0.529 82 K N 0.128 120.417 120.400 -0.186 0.000 2.097 82 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 82 K C 1.989 178.542 176.600 -0.078 0.000 1.049 82 K CA 1.517 57.598 56.287 -0.344 0.000 0.933 82 K CB -0.164 31.985 32.500 -0.585 0.000 0.717 82 K HN 0.658 nan 8.250 nan 0.000 0.442 83 E N 0.917 121.086 120.200 -0.051 0.000 2.085 83 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 83 E C 1.700 178.294 176.600 -0.012 0.000 0.994 83 E CA 1.580 57.974 56.400 -0.011 0.000 0.801 83 E CB -0.013 29.675 29.700 -0.019 0.000 0.743 83 E HN 0.422 nan 8.360 nan 0.000 0.453 84 E N 0.126 120.313 120.200 -0.021 0.000 2.106 84 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 84 E C 2.025 178.606 176.600 -0.031 0.000 0.984 84 E CA 0.836 57.219 56.400 -0.029 0.000 0.806 84 E CB -0.136 29.549 29.700 -0.026 0.000 0.750 84 E HN 0.266 nan 8.360 nan 0.000 0.458 85 A N 1.381 124.201 122.820 0.000 0.000 1.933 85 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 85 A C 2.172 179.745 177.584 -0.019 0.000 1.175 85 A CA 0.964 53.008 52.037 0.012 0.000 0.628 85 A CB -0.466 18.594 19.000 0.100 0.000 0.814 85 A HN 0.222 nan 8.150 nan 0.000 0.444 86 L N -0.202 121.021 121.223 -0.000 0.000 2.046 86 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 86 L C 2.140 178.995 176.870 -0.025 0.000 1.077 86 L CA 2.165 57.013 54.840 0.012 0.000 0.747 86 L CB -0.597 41.529 42.059 0.111 0.000 0.896 86 L HN 0.335 nan 8.230 nan 0.000 0.432 87 E N -0.206 119.966 120.200 -0.047 0.000 2.077 87 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 87 E C 2.319 178.816 176.600 -0.171 0.000 0.989 87 E CA 1.492 57.840 56.400 -0.087 0.000 0.800 87 E CB -0.404 29.247 29.700 -0.083 0.000 0.746 87 E HN 0.528 nan 8.360 nan 0.000 0.452 88 L N 0.470 121.568 121.223 -0.208 0.000 2.056 88 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 88 L C 2.445 179.025 176.870 -0.485 0.000 1.078 88 L CA 0.588 55.176 54.840 -0.420 0.000 0.749 88 L CB -0.307 41.571 42.059 -0.301 0.000 0.901 88 L HN 0.125 nan 8.230 nan 0.000 0.433 89 I N 0.232 120.711 120.570 -0.151 0.000 2.179 89 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 89 I C 2.242 178.346 176.117 -0.021 0.000 1.088 89 I CA 1.483 62.788 61.300 0.009 0.000 1.357 89 I CB -1.236 36.769 38.000 0.009 0.000 1.051 89 I HN 0.382 nan 8.210 nan 0.000 0.409 90 N N 1.152 119.818 118.700 -0.056 0.000 2.149 90 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 90 N C 1.943 177.410 175.510 -0.072 0.000 1.019 90 N CA 1.537 54.566 53.050 -0.035 0.000 0.857 90 N CB -0.593 37.874 38.487 -0.033 0.000 0.997 90 N HN 0.437 nan 8.380 nan 0.000 0.426 91 G N -0.019 108.668 108.800 -0.188 0.000 2.404 91 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 91 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 91 G C 1.165 175.970 174.900 -0.157 0.000 1.174 91 G CA 0.451 45.412 45.100 -0.231 0.000 0.780 91 G HN 0.250 nan 8.290 nan 0.000 0.537 92 Y N 0.691 120.958 120.300 -0.055 0.000 2.181 92 Y HA 0.044 4.594 4.550 -0.000 0.000 0.288 92 Y C 2.731 178.637 175.900 0.010 0.000 1.146 92 Y CA 0.145 58.222 58.100 -0.038 0.000 1.164 92 Y CB -0.562 37.864 38.460 -0.057 0.000 0.982 92 Y HN 0.132 nan 8.280 nan 0.000 0.515 93 I N -0.249 120.420 120.570 0.164 0.000 2.179 93 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 93 I C 2.613 178.791 176.117 0.103 0.000 1.088 93 I CA 1.709 63.090 61.300 0.134 0.000 1.357 93 I CB -0.426 37.635 38.000 0.102 0.000 1.051 93 I HN 0.262 nan 8.210 nan 0.000 0.409 94 Q N 1.335 121.173 119.800 0.064 0.000 2.050 94 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 94 Q C 2.181 178.222 176.000 0.070 0.000 0.980 94 Q CA 1.755 57.590 55.803 0.053 0.000 0.840 94 Q CB 0.063 28.814 28.738 0.021 0.000 0.898 94 Q HN 0.392 nan 8.270 nan 0.000 0.424 95 K N 0.009 120.455 120.400 0.076 0.000 2.097 95 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 95 K C 2.046 178.710 176.600 0.107 0.000 1.049 95 K CA 1.379 57.720 56.287 0.089 0.000 0.933 95 K CB -0.080 32.484 32.500 0.108 0.000 0.717 95 K HN 0.305 nan 8.250 nan 0.000 0.442 96 I N 1.139 121.786 120.570 0.128 0.000 2.202 96 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 96 I C 2.062 178.250 176.117 0.119 0.000 1.091 96 I CA 1.315 62.698 61.300 0.139 0.000 1.368 96 I CB -0.138 37.973 38.000 0.185 0.000 1.058 96 I HN 0.090 nan 8.210 nan 0.000 0.410 97 K N 0.626 121.093 120.400 0.111 0.000 2.148 97 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 97 K C 2.256 178.913 176.600 0.095 0.000 1.050 97 K CA 1.703 58.050 56.287 0.101 0.000 0.942 97 K CB -0.175 32.383 32.500 0.096 0.000 0.724 97 K HN 0.400 nan 8.250 nan 0.000 0.446 98 S N -0.542 115.211 115.700 0.088 0.000 2.428 98 S HA -0.022 4.448 4.470 -0.000 0.000 0.230 98 S C 1.627 176.271 174.600 0.073 0.000 1.014 98 S CA 0.981 59.228 58.200 0.079 0.000 0.957 98 S CB -0.044 63.197 63.200 0.069 0.000 0.784 98 S HN 0.450 nan 8.310 nan 0.000 0.499 99 G N 1.606 110.453 108.800 0.077 0.000 2.176 99 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.232 99 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.232 99 G C 0.658 175.598 174.900 0.067 0.000 0.986 99 G CA 0.443 45.586 45.100 0.071 0.000 0.643 99 G HN 0.732 nan 8.290 nan 0.000 0.522 100 E N -0.363 119.878 120.200 0.068 0.000 2.285 100 E HA 0.153 4.503 4.350 -0.000 0.000 0.194 100 E C 0.448 177.092 176.600 0.073 0.000 0.997 100 E CA 0.769 57.207 56.400 0.064 0.000 0.845 100 E CB 0.200 29.936 29.700 0.059 0.000 0.782 100 E HN 0.422 nan 8.360 nan 0.000 0.491 101 E N 1.512 121.765 120.200 0.087 0.000 2.340 101 E HA 0.198 4.548 4.350 -0.000 0.000 0.273 101 E C -1.519 175.142 176.600 0.102 0.000 0.891 101 E CA -0.677 55.781 56.400 0.096 0.000 0.757 101 E CB 2.011 31.782 29.700 0.119 0.000 1.231 101 E HN 0.240 nan 8.360 nan 0.000 0.439 102 D N -0.375 120.083 120.400 0.098 0.000 2.181 102 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 102 D C 0.779 177.167 176.300 0.147 0.000 1.020 102 D CA -0.688 53.386 54.000 0.124 0.000 0.891 102 D CB 0.968 41.831 40.800 0.105 0.000 1.187 102 D HN 0.276 nan 8.370 nan 0.000 0.443 103 F N 1.149 121.125 119.950 0.043 0.000 2.091 103 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 103 F C 2.072 177.882 175.800 0.018 0.000 1.103 103 F CA 1.938 59.959 58.000 0.036 0.000 1.228 103 F CB -0.154 38.871 39.000 0.041 0.000 0.984 103 F HN 0.532 nan 8.300 nan 0.000 0.477 104 E N 0.003 120.400 120.200 0.328 0.000 2.048 104 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 104 E C 2.534 179.145 176.600 0.018 0.000 1.021 104 E CA 1.959 58.473 56.400 0.191 0.000 0.825 104 E CB -0.854 28.929 29.700 0.139 0.000 0.756 104 E HN 0.370 nan 8.360 nan 0.000 0.454 105 S N -0.744 114.961 115.700 0.009 0.000 2.365 105 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 105 S C 1.976 176.513 174.600 -0.106 0.000 1.039 105 S CA 1.486 59.664 58.200 -0.036 0.000 1.033 105 S CB -0.388 62.814 63.200 0.004 0.000 0.887 105 S HN 0.302 nan 8.310 nan 0.000 0.447 106 L N 0.919 122.079 121.223 -0.106 0.000 2.046 106 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 106 L C 3.012 179.706 176.870 -0.294 0.000 1.077 106 L CA 1.195 55.952 54.840 -0.138 0.000 0.747 106 L CB -0.782 41.179 42.059 -0.163 0.000 0.896 106 L HN 0.441 nan 8.230 nan 0.000 0.432 107 A N 0.352 122.943 122.820 -0.381 0.000 1.902 107 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 107 A C 2.525 180.003 177.584 -0.176 0.000 1.181 107 A CA 1.953 53.778 52.037 -0.352 0.000 0.623 107 A CB -0.694 18.079 19.000 -0.378 0.000 0.818 107 A HN 0.518 nan 8.150 nan 0.000 0.443 108 S N -0.641 114.966 115.700 -0.155 0.000 2.447 108 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 108 S C 1.829 176.347 174.600 -0.137 0.000 1.006 108 S CA 1.389 59.505 58.200 -0.139 0.000 0.957 108 S CB -0.335 62.788 63.200 -0.128 0.000 0.773 108 S HN 0.716 nan 8.310 nan 0.000 0.507 109 Q N -0.502 119.127 119.800 -0.286 0.000 2.200 109 Q HA 0.248 4.588 4.340 -0.000 0.000 0.197 109 Q C 0.853 176.497 176.000 -0.593 0.000 0.953 109 Q CA 0.893 56.366 55.803 -0.551 0.000 0.851 109 Q CB -0.015 28.011 28.738 -1.187 0.000 0.938 109 Q HN 0.694 nan 8.270 nan 0.000 0.488 110 F N -0.182 119.727 119.950 -0.068 0.000 2.682 110 F HA 0.272 4.799 4.527 -0.000 0.000 0.308 110 F C 0.726 176.428 175.800 -0.163 0.000 1.093 110 F CA -0.444 57.465 58.000 -0.151 0.000 1.244 110 F CB 0.640 39.471 39.000 -0.282 0.000 1.052 110 F HN -0.202 nan 8.300 nan 0.000 0.573 111 S N 0.929 116.648 115.700 0.031 0.000 2.531 111 S HA 0.031 4.501 4.470 -0.000 0.000 0.279 111 S C 0.930 175.599 174.600 0.116 0.000 1.305 111 S CA -0.401 57.797 58.200 -0.003 0.000 1.058 111 S CB 0.308 63.471 63.200 -0.062 0.000 0.899 111 S HN 0.167 nan 8.310 nan 0.000 0.493 112 D N 2.894 123.276 120.400 -0.029 0.000 2.324 112 D HA 0.084 4.724 4.640 -0.000 0.000 0.235 112 D C 0.219 176.571 176.300 0.086 0.000 1.095 112 D CA 0.190 54.137 54.000 -0.089 0.000 0.871 112 D CB -0.137 40.577 40.800 -0.143 0.000 0.906 112 D HN 0.405 nan 8.370 nan 0.000 0.522 113 C N 0.127 119.540 119.300 0.189 0.000 2.376 113 C HA 0.272 4.732 4.460 -0.000 0.000 0.335 113 C C 2.092 177.249 174.990 0.277 0.000 1.229 113 C CA -0.451 58.691 59.018 0.208 0.000 1.867 113 C CB 1.022 28.857 27.740 0.158 0.000 2.319 113 C HN 0.140 nan 8.230 nan 0.000 0.515 114 S N 2.022 117.837 115.700 0.191 0.000 2.465 114 S HA -0.146 4.324 4.470 -0.000 0.000 0.241 114 S C 1.883 176.441 174.600 -0.071 0.000 1.000 114 S CA 1.567 59.774 58.200 0.011 0.000 0.964 114 S CB -0.198 63.014 63.200 0.021 0.000 0.763 114 S HN 1.029 nan 8.310 nan 0.000 0.512 115 S N 1.578 117.307 115.700 0.048 0.000 2.595 115 S HA 0.117 4.587 4.470 -0.000 0.000 0.235 115 S C 1.778 176.375 174.600 -0.005 0.000 0.974 115 S CA 0.543 58.778 58.200 0.058 0.000 0.942 115 S CB -0.383 62.942 63.200 0.209 0.000 0.766 115 S HN 0.508 nan 8.310 nan 0.000 0.536 116 A N 2.614 125.383 122.820 -0.085 0.000 1.972 116 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 116 A C 2.186 179.620 177.584 -0.250 0.000 1.169 116 A CA 1.196 53.141 52.037 -0.153 0.000 0.635 116 A CB -0.389 18.505 19.000 -0.178 0.000 0.810 116 A HN 0.404 nan 8.150 nan 0.000 0.446 117 K N 0.092 120.303 120.400 -0.315 0.000 2.147 117 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 117 K C 1.401 177.915 176.600 -0.143 0.000 1.049 117 K CA 1.270 57.395 56.287 -0.270 0.000 0.936 117 K CB -0.666 31.683 32.500 -0.251 0.000 0.722 117 K HN 0.454 nan 8.250 nan 0.000 0.446 118 A N 0.908 123.678 122.820 -0.083 0.000 2.684 118 A HA 0.212 4.531 4.320 -0.000 0.000 0.288 118 A C -0.153 177.436 177.584 0.009 0.000 1.337 118 A CA -0.395 51.625 52.037 -0.027 0.000 0.946 118 A CB -0.325 18.677 19.000 0.003 0.000 1.093 118 A HN 0.314 nan 8.150 nan 0.000 0.543 119 R N -1.615 118.876 120.500 -0.016 0.000 3.641 119 R HA -0.253 4.087 4.340 -0.000 0.000 0.286 119 R C 1.151 177.519 176.300 0.114 0.000 1.153 119 R CA 0.711 56.825 56.100 0.024 0.000 0.775 119 R CB -2.336 27.992 30.300 0.047 0.000 1.215 119 R HN 1.684 nan 8.270 nan 0.000 0.474 120 G N -0.072 108.794 108.800 0.110 0.000 2.205 120 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.261 120 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.261 120 G C -0.037 175.051 174.900 0.314 0.000 0.980 120 G CA 0.284 45.527 45.100 0.238 0.000 0.632 120 G HN 0.577 nan 8.290 nan 0.000 0.533 121 D N 0.266 120.788 120.400 0.202 0.000 2.458 121 D HA 0.349 4.989 4.640 -0.000 0.000 0.243 121 D C 1.542 177.936 176.300 0.156 0.000 1.146 121 D CA 0.147 54.246 54.000 0.164 0.000 0.877 121 D CB 0.246 41.103 40.800 0.095 0.000 1.176 121 D HN 0.189 nan 8.370 nan 0.000 0.461 122 L N 2.890 124.214 121.223 0.169 0.000 2.664 122 L HA 0.364 4.704 4.340 -0.000 0.000 0.233 122 L C 1.424 178.380 176.870 0.144 0.000 1.113 122 L CA 0.177 55.096 54.840 0.133 0.000 0.896 122 L CB -0.472 41.652 42.059 0.108 0.000 1.163 122 L HN 0.767 nan 8.230 nan 0.000 0.497 123 G N 0.747 109.624 108.800 0.128 0.000 2.681 123 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.220 123 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.220 123 G C -0.312 174.653 174.900 0.109 0.000 1.353 123 G CA -0.410 44.746 45.100 0.094 0.000 0.872 123 G HN 0.372 nan 8.290 nan 0.000 0.557 124 A N -0.376 122.474 122.820 0.050 0.000 2.304 124 A HA 1.019 5.339 4.320 -0.000 0.000 0.301 124 A C -0.174 177.468 177.584 0.095 0.000 1.132 124 A CA 0.709 52.716 52.037 -0.050 0.000 0.819 124 A CB 0.446 19.407 19.000 -0.065 0.000 1.094 124 A HN 2.195 nan 8.150 nan 0.000 0.492 125 F N -0.885 119.086 119.950 0.035 0.000 2.711 125 F HA 0.805 5.332 4.527 -0.000 0.000 0.313 125 F C -0.247 175.675 175.800 0.204 0.000 1.141 125 F CA -0.841 57.212 58.000 0.089 0.000 0.941 125 F CB 0.909 39.958 39.000 0.082 0.000 1.349 125 F HN 0.399 nan 8.300 nan 0.000 0.464 126 S N -0.205 115.795 115.700 0.500 0.000 2.726 126 S HA 0.613 5.083 4.470 -0.000 0.000 0.308 126 S C -0.609 174.236 174.600 0.408 0.000 1.115 126 S CA -1.161 57.306 58.200 0.443 0.000 0.965 126 S CB 1.520 64.838 63.200 0.196 0.000 1.145 126 S HN 0.627 nan 8.310 nan 0.000 0.532 127 R N 0.146 120.656 120.500 0.017 0.000 2.643 127 R HA 0.397 4.737 4.340 -0.000 0.000 0.270 127 R C 1.177 177.475 176.300 -0.004 0.000 1.061 127 R CA 1.074 57.095 56.100 -0.131 0.000 1.107 127 R CB -0.036 30.033 30.300 -0.385 0.000 0.999 127 R HN 1.068 nan 8.270 nan 0.000 0.460 128 G N 1.075 109.877 108.800 0.004 0.000 2.157 128 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 128 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 128 G C 0.546 175.454 174.900 0.013 0.000 0.979 128 G CA 0.379 45.480 45.100 0.002 0.000 0.650 128 G HN 0.661 nan 8.290 nan 0.000 0.529 129 Q N -1.272 118.547 119.800 0.032 0.000 2.431 129 Q HA 0.394 4.734 4.340 -0.000 0.000 0.244 129 Q C 1.236 177.167 176.000 -0.114 0.000 0.880 129 Q CA 0.283 56.080 55.803 -0.009 0.000 0.954 129 Q CB 0.435 29.207 28.738 0.057 0.000 1.105 129 Q HN 0.487 nan 8.270 nan 0.000 0.558 130 M N 0.825 120.328 119.600 -0.161 0.000 2.706 130 M HA 0.297 4.777 4.480 -0.000 0.000 0.304 130 M C -0.124 176.093 176.300 -0.137 0.000 1.217 130 M CA -0.508 54.615 55.300 -0.294 0.000 0.922 130 M CB 1.053 33.340 32.600 -0.522 0.000 1.637 130 M HN 0.002 nan 8.290 nan 0.000 0.492 131 Q N 0.632 120.342 119.800 -0.150 0.000 2.361 131 Q HA -0.059 4.281 4.340 -0.000 0.000 0.276 131 Q C 0.708 176.731 176.000 0.038 0.000 1.022 131 Q CA 0.164 55.944 55.803 -0.038 0.000 0.898 131 Q CB 0.750 29.476 28.738 -0.021 0.000 1.246 131 Q HN 0.388 nan 8.270 nan 0.000 0.410 132 K N 3.379 123.806 120.400 0.046 0.000 2.059 132 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 132 K C -0.895 175.762 176.600 0.095 0.000 1.050 132 K CA 2.125 58.451 56.287 0.064 0.000 0.927 132 K CB -0.978 31.549 32.500 0.045 0.000 0.714 132 K HN 0.488 nan 8.250 nan 0.000 0.447 133 P HA -0.143 nan 4.420 nan 0.000 0.219 133 P C 1.405 178.774 177.300 0.114 0.000 1.150 133 P CA 1.097 64.264 63.100 0.113 0.000 0.814 133 P CB -0.108 31.677 31.700 0.142 0.000 0.787 134 F N 1.828 121.746 119.950 -0.053 0.000 2.146 134 F HA -0.097 4.430 4.527 0.000 0.000 0.298 134 F C 2.506 178.302 175.800 -0.006 0.000 1.096 134 F CA 1.519 59.446 58.000 -0.122 0.000 1.275 134 F CB -0.539 38.279 39.000 -0.303 0.000 1.008 134 F HN -0.118 nan 8.300 nan 0.000 0.480 135 E N 0.027 120.426 120.200 0.332 0.000 2.031 135 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 135 E C 1.798 178.624 176.600 0.378 0.000 0.994 135 E CA 1.827 58.473 56.400 0.411 0.000 0.800 135 E CB -0.285 29.578 29.700 0.272 0.000 0.752 135 E HN 0.349 nan 8.360 nan 0.000 0.447 136 D N 0.270 120.786 120.400 0.194 0.000 2.123 136 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 136 D C 1.815 178.171 176.300 0.093 0.000 0.992 136 D CA 1.436 55.516 54.000 0.134 0.000 0.833 136 D CB -0.339 40.501 40.800 0.066 0.000 0.954 136 D HN 0.339 nan 8.370 nan 0.000 0.455 137 A N 0.454 123.283 122.820 0.015 0.000 1.898 137 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 137 A C 2.455 179.985 177.584 -0.091 0.000 1.181 137 A CA 1.712 53.699 52.037 -0.083 0.000 0.620 137 A CB -0.565 18.335 19.000 -0.165 0.000 0.819 137 A HN 0.147 nan 8.150 nan 0.000 0.442 138 S N -0.652 115.001 115.700 -0.078 0.000 2.359 138 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 138 S C 1.462 175.959 174.600 -0.171 0.000 1.035 138 S CA 1.617 59.754 58.200 -0.105 0.000 1.018 138 S CB -0.515 62.756 63.200 0.120 0.000 0.876 138 S HN 0.547 nan 8.310 nan 0.000 0.448 139 F N 1.055 121.015 119.950 0.016 0.000 2.661 139 F HA 0.238 4.765 4.527 0.000 0.000 0.298 139 F C 2.082 177.866 175.800 -0.025 0.000 1.137 139 F CA 0.377 58.374 58.000 -0.005 0.000 1.454 139 F CB -0.212 38.801 39.000 0.022 0.000 1.103 139 F HN 0.178 nan 8.300 nan 0.000 0.577 140 A N -0.449 122.417 122.820 0.076 0.000 2.238 140 A HA 0.276 4.596 4.320 -0.000 0.000 0.210 140 A C 0.797 178.364 177.584 -0.027 0.000 1.179 140 A CA -0.033 52.011 52.037 0.011 0.000 0.827 140 A CB -0.353 18.617 19.000 -0.049 0.000 0.856 140 A HN 0.173 nan 8.150 nan 0.000 0.488 141 L N 0.779 121.969 121.223 -0.054 0.000 2.350 141 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 141 L C 0.443 177.290 176.870 -0.037 0.000 1.099 141 L CA -0.525 54.285 54.840 -0.050 0.000 0.808 141 L CB 1.094 43.094 42.059 -0.098 0.000 1.149 141 L HN 0.278 nan 8.230 nan 0.000 0.442 142 R N 0.546 121.049 120.500 0.005 0.000 2.596 142 R HA 0.355 4.695 4.340 -0.000 0.000 0.267 142 R C -0.387 175.888 176.300 -0.042 0.000 1.026 142 R CA -0.803 55.292 56.100 -0.008 0.000 1.087 142 R CB 0.905 31.221 30.300 0.027 0.000 1.132 142 R HN 0.496 nan 8.270 nan 0.000 0.531 143 T N 1.230 115.751 114.554 -0.056 0.000 2.866 143 T HA 0.117 4.467 4.350 -0.000 0.000 0.293 143 T C 1.262 175.927 174.700 -0.058 0.000 1.005 143 T CA 1.388 63.446 62.100 -0.070 0.000 1.162 143 T CB 0.430 69.260 68.868 -0.065 0.000 0.968 143 T HN 0.899 nan 8.240 nan 0.000 0.530 144 G N 3.032 111.787 108.800 -0.074 0.000 2.217 144 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 144 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 144 G C -0.009 174.857 174.900 -0.057 0.000 0.990 144 G CA -0.123 44.938 45.100 -0.065 0.000 0.627 144 G HN 0.697 nan 8.290 nan 0.000 0.522 145 E N 0.150 120.323 120.200 -0.045 0.000 2.373 145 E HA 0.556 4.906 4.350 -0.000 0.000 0.263 145 E C 0.188 176.760 176.600 -0.047 0.000 1.073 145 E CA -0.226 56.166 56.400 -0.013 0.000 0.894 145 E CB 1.097 30.819 29.700 0.036 0.000 1.008 145 E HN 0.403 nan 8.360 nan 0.000 0.420 146 M N 2.018 121.612 119.600 -0.011 0.000 2.383 146 M HA 0.223 4.703 4.480 -0.000 0.000 0.325 146 M C -0.204 176.102 176.300 0.010 0.000 1.092 146 M CA -0.418 54.873 55.300 -0.016 0.000 0.961 146 M CB 1.420 34.038 32.600 0.030 0.000 1.672 146 M HN 0.590 nan 8.290 nan 0.000 0.438 147 S N 3.134 118.827 115.700 -0.012 0.000 2.641 147 S HA 0.765 5.235 4.470 -0.000 0.000 0.261 147 S C 0.317 174.931 174.600 0.024 0.000 1.257 147 S CA -0.311 57.869 58.200 -0.033 0.000 0.983 147 S CB 0.945 64.101 63.200 -0.074 0.000 0.990 147 S HN 0.875 nan 8.310 nan 0.000 0.572 148 G N -0.475 108.330 108.800 0.009 0.000 2.641 148 G HA2 0.596 4.556 3.960 -0.000 0.000 0.239 148 G HA3 0.596 4.556 3.960 -0.000 0.000 0.239 148 G C -3.058 171.896 174.900 0.089 0.000 1.402 148 G CA -1.948 43.193 45.100 0.067 0.000 1.046 148 G HN 0.591 nan 8.290 nan 0.000 0.565 149 P HA 0.318 nan 4.420 nan 0.000 0.271 149 P C -0.729 176.661 177.300 0.150 0.000 1.226 149 P CA -0.092 63.065 63.100 0.095 0.000 0.765 149 P CB 1.300 33.077 31.700 0.129 0.000 0.835 150 V N 5.394 125.356 119.914 0.080 0.000 2.487 150 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 150 V C -0.349 175.862 176.094 0.195 0.000 1.028 150 V CA -0.450 61.964 62.300 0.190 0.000 0.860 150 V CB 0.901 32.774 31.823 0.084 0.000 0.991 150 V HN 0.318 nan 8.190 nan 0.000 0.427 151 F N 3.222 123.295 119.950 0.206 0.000 2.408 151 F HA 0.724 5.251 4.527 -0.000 0.000 0.344 151 F C 0.799 176.738 175.800 0.232 0.000 1.112 151 F CA -0.309 57.832 58.000 0.235 0.000 1.096 151 F CB 1.890 40.989 39.000 0.166 0.000 1.129 151 F HN 0.621 nan 8.300 nan 0.000 0.486 152 T N -2.222 112.584 114.554 0.421 0.000 2.778 152 T HA 0.306 4.656 4.350 -0.000 0.000 0.293 152 T C 0.311 175.167 174.700 0.261 0.000 1.144 152 T CA -0.819 61.470 62.100 0.314 0.000 1.010 152 T CB 1.530 70.588 68.868 0.317 0.000 1.325 152 T HN 0.320 nan 8.240 nan 0.000 0.515 153 D N 0.552 121.058 120.400 0.176 0.000 2.310 153 D HA 0.015 4.655 4.640 -0.000 0.000 0.212 153 D C 1.962 178.309 176.300 0.078 0.000 0.965 153 D CA 0.901 54.975 54.000 0.124 0.000 0.879 153 D CB -0.188 40.661 40.800 0.081 0.000 0.921 153 D HN 0.470 nan 8.370 nan 0.000 0.510 154 S N -0.655 115.107 115.700 0.104 0.000 2.436 154 S HA 0.265 4.735 4.470 -0.000 0.000 0.228 154 S C 1.299 175.831 174.600 -0.114 0.000 1.014 154 S CA 0.734 58.949 58.200 0.025 0.000 0.950 154 S CB 0.652 63.917 63.200 0.110 0.000 0.784 154 S HN 0.519 nan 8.310 nan 0.000 0.504 155 G N 0.425 109.183 108.800 -0.070 0.000 2.366 155 G HA2 0.171 4.131 3.960 -0.000 0.000 0.190 155 G HA3 0.171 4.131 3.960 -0.000 0.000 0.190 155 G C -1.708 173.138 174.900 -0.089 0.000 1.299 155 G CA -0.906 44.080 45.100 -0.190 0.000 1.056 155 G HN 0.185 nan 8.290 nan 0.000 0.468 156 I N 1.432 121.864 120.570 -0.230 0.000 2.433 156 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 156 I C -0.544 175.424 176.117 -0.248 0.000 1.001 156 I CA -0.797 60.311 61.300 -0.320 0.000 1.119 156 I CB 2.017 39.736 38.000 -0.468 0.000 1.289 156 I HN 0.484 nan 8.210 nan 0.000 0.438 157 H N 5.154 124.210 119.070 -0.023 0.000 2.670 157 H HA 0.662 5.218 4.556 -0.000 0.000 0.361 157 H C -0.857 174.526 175.328 0.092 0.000 1.169 157 H CA -0.699 55.423 56.048 0.124 0.000 1.198 157 H CB 2.070 32.039 29.762 0.345 0.000 1.700 157 H HN 0.378 nan 8.280 nan 0.000 0.542 158 I N 2.484 123.237 120.570 0.305 0.000 2.418 158 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 158 I C -0.694 175.649 176.117 0.378 0.000 1.008 158 I CA -0.338 61.127 61.300 0.275 0.000 1.104 158 I CB 1.249 39.417 38.000 0.281 0.000 1.264 158 I HN 0.293 nan 8.210 nan 0.000 0.438 159 I N 6.748 127.430 120.570 0.186 0.000 2.441 159 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 159 I C -0.960 175.125 176.117 -0.054 0.000 0.994 159 I CA -0.862 60.476 61.300 0.064 0.000 1.144 159 I CB 2.188 40.019 38.000 -0.282 0.000 1.314 159 I HN 0.325 nan 8.210 nan 0.000 0.445 160 L N 6.805 127.910 121.223 -0.196 0.000 2.343 160 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 160 L C -0.277 176.448 176.870 -0.241 0.000 0.996 160 L CA -0.314 54.298 54.840 -0.379 0.000 0.831 160 L CB 1.261 42.730 42.059 -0.983 0.000 1.232 160 L HN 0.554 nan 8.230 nan 0.000 0.413 161 R N 2.420 122.809 120.500 -0.186 0.000 2.248 161 R HA 0.300 4.640 4.340 -0.000 0.000 0.328 161 R C 0.438 176.645 176.300 -0.156 0.000 1.067 161 R CA 0.697 56.696 56.100 -0.169 0.000 0.924 161 R CB 0.802 30.997 30.300 -0.174 0.000 1.013 161 R HN 0.888 nan 8.270 nan 0.000 0.454 162 T N -0.081 114.387 114.554 -0.143 0.000 3.014 162 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 162 T C 0.299 174.936 174.700 -0.105 0.000 1.060 162 T CA 0.111 62.142 62.100 -0.115 0.000 1.040 162 T CB 0.351 69.164 68.868 -0.091 0.000 0.971 162 T HN 0.623 nan 8.240 nan 0.000 0.497 163 E N 0.000 120.121 120.200 -0.132 0.000 2.725 163 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 163 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 163 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440