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 2nck_1_L DATA FIRST_RESID 2 DATA SEQUENCE AIERTLSIIK PDGLEKGVIG KIISRFEEKG LKPVAIRLQH LSQAQAEGFY DATA SEQUENCE AVHKARPFFK DLVQFMISGP VVLMVLEGEN AVLANRDIMG ATNPAQAAEG DATA SEQUENCE TIRKDFATSI DKNTVHGSDS LENAKIEIAY FFRETEIHSY PYQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 I N 1.683 122.242 120.570 -0.019 0.000 2.668 3 I HA 0.220 4.389 4.170 -0.001 0.000 0.285 3 I C 0.467 176.565 176.117 -0.031 0.000 1.168 3 I CA 1.144 62.426 61.300 -0.030 0.000 1.424 3 I CB -0.807 37.168 38.000 -0.042 0.000 1.377 3 I HN 0.647 nan 8.210 nan 0.000 0.560 4 E N 6.671 126.850 120.200 -0.034 0.000 2.410 4 E HA 0.617 4.967 4.350 -0.001 0.000 0.269 4 E C -0.766 175.806 176.600 -0.047 0.000 0.937 4 E CA -1.073 55.307 56.400 -0.033 0.000 0.793 4 E CB 2.440 32.127 29.700 -0.021 0.000 1.314 4 E HN 0.398 nan 8.360 nan 0.000 0.447 5 R N 0.519 120.992 120.500 -0.044 0.000 2.621 5 R HA 0.555 4.895 4.340 -0.001 0.000 0.292 5 R C -0.862 175.416 176.300 -0.036 0.000 0.969 5 R CA -0.613 55.453 56.100 -0.058 0.000 0.887 5 R CB 2.316 32.576 30.300 -0.067 0.000 1.180 5 R HN 0.467 nan 8.270 nan 0.000 0.450 6 T N 1.569 116.095 114.554 -0.046 0.000 2.883 6 T HA 0.476 4.826 4.350 -0.001 0.000 0.296 6 T C -1.499 173.199 174.700 -0.002 0.000 1.117 6 T CA -0.665 61.427 62.100 -0.014 0.000 1.006 6 T CB 1.551 70.401 68.868 -0.030 0.000 1.191 6 T HN 0.346 nan 8.240 nan 0.000 0.508 7 L N 2.845 124.119 121.223 0.086 0.000 2.307 7 L HA 0.784 5.124 4.340 -0.001 0.000 0.282 7 L C -0.266 176.689 176.870 0.142 0.000 1.051 7 L CA 0.170 55.107 54.840 0.163 0.000 0.804 7 L CB 1.601 43.869 42.059 0.348 0.000 1.197 7 L HN 0.589 nan 8.230 nan 0.000 0.431 8 S N 5.386 121.140 115.700 0.090 0.000 2.521 8 S HA 0.753 5.222 4.470 -0.001 0.000 0.295 8 S C -0.921 173.760 174.600 0.135 0.000 1.098 8 S CA -0.648 57.592 58.200 0.066 0.000 0.999 8 S CB 0.793 63.888 63.200 -0.175 0.000 1.034 8 S HN 0.525 nan 8.310 nan 0.000 0.483 9 I N 4.656 125.345 120.570 0.199 0.000 2.499 9 I HA 0.427 4.596 4.170 -0.001 0.000 0.288 9 I C -0.703 175.490 176.117 0.128 0.000 1.048 9 I CA -0.704 60.659 61.300 0.104 0.000 1.062 9 I CB 1.952 39.978 38.000 0.043 0.000 1.238 9 I HN 0.576 nan 8.210 nan 0.000 0.426 10 I N 6.590 127.201 120.570 0.068 0.000 2.308 10 I HA 0.193 4.363 4.170 -0.001 0.000 0.293 10 I C 0.506 176.627 176.117 0.007 0.000 1.078 10 I CA -0.504 60.838 61.300 0.069 0.000 1.292 10 I CB 0.294 38.320 38.000 0.044 0.000 1.423 10 I HN 0.499 nan 8.210 nan 0.000 0.493 11 K N 7.156 127.583 120.400 0.046 0.000 2.286 11 K HA 0.055 4.375 4.320 -0.001 0.000 0.256 11 K C -1.495 175.045 176.600 -0.100 0.000 0.999 11 K CA -1.072 55.194 56.287 -0.036 0.000 0.908 11 K CB 0.124 32.691 32.500 0.111 0.000 0.981 11 K HN 0.233 nan 8.250 nan 0.000 0.500 12 P HA -0.269 nan 4.420 nan 0.000 0.217 12 P C 0.696 177.981 177.300 -0.026 0.000 1.151 12 P CA 1.644 64.608 63.100 -0.228 0.000 0.849 12 P CB 0.028 31.466 31.700 -0.435 0.000 0.787 13 D N -1.287 119.204 120.400 0.152 0.000 2.178 13 D HA -0.099 4.541 4.640 -0.001 0.000 0.202 13 D C 2.134 178.479 176.300 0.075 0.000 0.974 13 D CA 1.581 55.688 54.000 0.178 0.000 0.841 13 D CB -1.355 39.612 40.800 0.278 0.000 0.953 13 D HN 0.158 nan 8.370 nan 0.000 0.478 14 G N 0.786 109.614 108.800 0.047 0.000 2.422 14 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.218 14 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.218 14 G C 1.751 176.610 174.900 -0.068 0.000 1.146 14 G CA 0.660 45.742 45.100 -0.030 0.000 0.769 14 G HN 0.218 nan 8.290 nan 0.000 0.547 15 L N 0.493 121.685 121.223 -0.051 0.000 2.044 15 L HA 0.066 4.405 4.340 -0.001 0.000 0.205 15 L C 2.713 179.557 176.870 -0.043 0.000 1.075 15 L CA 1.442 56.248 54.840 -0.058 0.000 0.747 15 L CB -0.657 41.362 42.059 -0.066 0.000 0.903 15 L HN 0.255 nan 8.230 nan 0.000 0.435 16 E N -0.204 119.982 120.200 -0.023 0.000 2.160 16 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 16 E C 1.874 178.470 176.600 -0.006 0.000 0.991 16 E CA 1.130 57.526 56.400 -0.006 0.000 0.810 16 E CB -0.106 29.606 29.700 0.021 0.000 0.742 16 E HN 0.427 nan 8.360 nan 0.000 0.466 17 K N -0.502 119.889 120.400 -0.015 0.000 2.459 17 K HA 0.047 4.367 4.320 -0.001 0.000 0.193 17 K C 0.866 177.434 176.600 -0.053 0.000 1.030 17 K CA 0.431 56.706 56.287 -0.020 0.000 1.026 17 K CB 0.468 32.960 32.500 -0.014 0.000 0.809 17 K HN 0.202 nan 8.250 nan 0.000 0.504 18 G N 1.684 110.444 108.800 -0.067 0.000 2.246 18 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.273 18 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.273 18 G C 0.335 175.163 174.900 -0.120 0.000 1.055 18 G CA 0.420 45.476 45.100 -0.073 0.000 0.851 18 G HN 0.301 nan 8.290 nan 0.000 0.500 19 V N -2.888 116.903 119.914 -0.206 0.000 2.988 19 V HA 0.514 4.633 4.120 -0.001 0.000 0.356 19 V C 1.910 177.830 176.094 -0.290 0.000 1.380 19 V CA 0.367 62.463 62.300 -0.340 0.000 1.184 19 V CB -0.455 30.898 31.823 -0.783 0.000 1.204 19 V HN 0.327 nan 8.190 nan 0.000 0.530 20 I N 2.028 122.501 120.570 -0.161 0.000 2.163 20 I HA -0.119 4.051 4.170 -0.001 0.000 0.243 20 I C 2.692 178.764 176.117 -0.074 0.000 1.085 20 I CA 2.305 63.546 61.300 -0.097 0.000 1.347 20 I CB -0.630 37.339 38.000 -0.052 0.000 1.044 20 I HN 0.495 nan 8.210 nan 0.000 0.408 21 G N 0.781 109.540 108.800 -0.068 0.000 2.418 21 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 21 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 21 G C 1.730 176.601 174.900 -0.048 0.000 1.158 21 G CA 0.454 45.531 45.100 -0.038 0.000 0.771 21 G HN 0.267 nan 8.290 nan 0.000 0.545 22 K N 0.064 120.409 120.400 -0.092 0.000 2.057 22 K HA -0.001 4.319 4.320 -0.001 0.000 0.207 22 K C 2.460 179.012 176.600 -0.080 0.000 1.049 22 K CA 0.898 57.147 56.287 -0.063 0.000 0.931 22 K CB -0.286 32.172 32.500 -0.071 0.000 0.714 22 K HN 0.369 nan 8.250 nan 0.000 0.440 23 I N 1.096 121.568 120.570 -0.163 0.000 2.202 23 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 23 I C 2.394 178.384 176.117 -0.212 0.000 1.091 23 I CA 1.169 62.356 61.300 -0.188 0.000 1.368 23 I CB -0.290 37.633 38.000 -0.129 0.000 1.058 23 I HN 0.068 nan 8.210 nan 0.000 0.410 24 I N 0.151 120.716 120.570 -0.007 0.000 2.208 24 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 24 I C 2.616 178.782 176.117 0.082 0.000 1.097 24 I CA 1.342 62.728 61.300 0.144 0.000 1.363 24 I CB -0.378 37.702 38.000 0.133 0.000 1.051 24 I HN 0.162 nan 8.210 nan 0.000 0.413 25 S N 0.180 115.886 115.700 0.010 0.000 2.400 25 S HA -0.212 4.258 4.470 -0.001 0.000 0.232 25 S C 2.027 176.610 174.600 -0.028 0.000 1.025 25 S CA 1.199 59.404 58.200 0.009 0.000 0.993 25 S CB -0.277 62.923 63.200 -0.000 0.000 0.808 25 S HN 0.269 nan 8.310 nan 0.000 0.478 26 R N 0.772 121.190 120.500 -0.137 0.000 2.091 26 R HA -0.010 4.330 4.340 -0.001 0.000 0.238 26 R C 1.607 177.805 176.300 -0.170 0.000 1.136 26 R CA 1.524 57.498 56.100 -0.211 0.000 0.959 26 R CB -0.731 29.345 30.300 -0.373 0.000 0.856 26 R HN 0.387 nan 8.270 nan 0.000 0.437 27 F N 0.417 120.406 119.950 0.064 0.000 2.128 27 F HA 0.025 4.552 4.527 -0.001 0.000 0.295 27 F C 2.127 177.969 175.800 0.070 0.000 1.100 27 F CA 1.171 59.210 58.000 0.064 0.000 1.260 27 F CB -0.767 38.274 39.000 0.067 0.000 1.009 27 F HN 0.096 nan 8.300 nan 0.000 0.476 28 E N 0.265 120.617 120.200 0.253 0.000 2.085 28 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 28 E C 1.911 178.560 176.600 0.081 0.000 0.994 28 E CA 1.626 58.133 56.400 0.179 0.000 0.801 28 E CB -0.355 29.428 29.700 0.138 0.000 0.743 28 E HN 0.518 nan 8.360 nan 0.000 0.453 29 E N 0.341 120.570 120.200 0.048 0.000 2.409 29 E HA -0.102 4.248 4.350 -0.001 0.000 0.198 29 E C 1.136 177.754 176.600 0.030 0.000 1.024 29 E CA 0.555 56.962 56.400 0.012 0.000 0.861 29 E CB 0.140 29.839 29.700 -0.002 0.000 0.788 29 E HN 0.085 nan 8.360 nan 0.000 0.521 30 K N -0.567 119.877 120.400 0.073 0.000 2.399 30 K HA 0.128 4.448 4.320 -0.001 0.000 0.204 30 K C 0.599 177.258 176.600 0.099 0.000 1.023 30 K CA 0.396 56.731 56.287 0.080 0.000 1.127 30 K CB 1.290 33.848 32.500 0.096 0.000 0.856 30 K HN 0.186 nan 8.250 nan 0.000 0.514 31 G N 1.611 110.480 108.800 0.114 0.000 2.159 31 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.256 31 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.256 31 G C -0.016 174.978 174.900 0.157 0.000 0.977 31 G CA -0.235 44.952 45.100 0.145 0.000 0.652 31 G HN 0.222 nan 8.290 nan 0.000 0.531 32 L N 1.095 122.421 121.223 0.172 0.000 2.270 32 L HA 0.368 4.708 4.340 -0.001 0.000 0.286 32 L C 0.796 177.752 176.870 0.142 0.000 1.059 32 L CA -0.559 54.352 54.840 0.119 0.000 0.839 32 L CB 1.266 43.393 42.059 0.113 0.000 1.221 32 L HN 0.147 nan 8.230 nan 0.000 0.431 33 K N 5.759 126.197 120.400 0.064 0.000 2.312 33 K HA 0.301 4.620 4.320 -0.001 0.000 0.287 33 K C -2.411 174.183 176.600 -0.010 0.000 1.062 33 K CA -1.546 54.757 56.287 0.026 0.000 0.934 33 K CB 1.042 33.360 32.500 -0.303 0.000 1.027 33 K HN 0.149 nan 8.250 nan 0.000 0.478 34 P HA -0.013 nan 4.420 nan 0.000 0.279 34 P C 0.129 177.498 177.300 0.115 0.000 1.318 34 P CA -0.268 62.880 63.100 0.080 0.000 0.819 34 P CB 0.833 32.621 31.700 0.147 0.000 0.927 35 V N 1.216 121.121 119.914 -0.014 0.000 3.621 35 V HA 0.676 4.796 4.120 -0.001 0.000 0.285 35 V C 0.484 176.546 176.094 -0.052 0.000 1.346 35 V CA 0.009 62.315 62.300 0.011 0.000 1.104 35 V CB -0.603 31.152 31.823 -0.113 0.000 0.913 35 V HN 0.422 nan 8.190 nan 0.000 0.432 36 A N 0.495 123.225 122.820 -0.151 0.000 2.532 36 A HA 0.856 5.176 4.320 -0.001 0.000 0.296 36 A C -1.242 176.241 177.584 -0.168 0.000 1.058 36 A CA -0.410 51.461 52.037 -0.277 0.000 0.729 36 A CB 1.432 19.912 19.000 -0.867 0.000 1.285 36 A HN 0.329 nan 8.150 nan 0.000 0.396 37 I N 0.944 121.546 120.570 0.054 0.000 2.692 37 I HA 0.659 4.829 4.170 -0.001 0.000 0.293 37 I C -0.408 175.837 176.117 0.212 0.000 1.200 37 I CA -0.486 60.898 61.300 0.140 0.000 1.036 37 I CB 2.576 40.627 38.000 0.085 0.000 1.258 37 I HN 0.756 nan 8.210 nan 0.000 0.421 38 R N 5.384 125.997 120.500 0.189 0.000 2.523 38 R HA 0.481 4.821 4.340 -0.001 0.000 0.278 38 R C -2.065 174.223 176.300 -0.020 0.000 1.150 38 R CA -0.655 55.493 56.100 0.079 0.000 0.987 38 R CB 2.147 32.477 30.300 0.049 0.000 1.232 38 R HN 0.690 nan 8.270 nan 0.000 0.424 39 L N 3.759 124.965 121.223 -0.028 0.000 2.331 39 L HA 0.405 4.744 4.340 -0.001 0.000 0.278 39 L C -0.760 176.061 176.870 -0.083 0.000 1.106 39 L CA 0.286 55.090 54.840 -0.060 0.000 0.824 39 L CB 0.964 43.000 42.059 -0.038 0.000 1.142 39 L HN 0.746 nan 8.230 nan 0.000 0.443 40 Q N 2.957 122.684 119.800 -0.121 0.000 2.435 40 Q HA 0.266 4.606 4.340 -0.001 0.000 0.282 40 Q C -1.766 174.190 176.000 -0.072 0.000 1.020 40 Q CA -0.901 54.840 55.803 -0.103 0.000 0.820 40 Q CB 1.487 30.118 28.738 -0.179 0.000 1.436 40 Q HN 0.666 nan 8.270 nan 0.000 0.395 41 H N 3.938 122.944 119.070 -0.106 0.000 2.581 41 H HA 0.391 4.947 4.556 -0.001 0.000 0.308 41 H C -1.038 174.245 175.328 -0.076 0.000 1.040 41 H CA -0.272 55.721 56.048 -0.090 0.000 1.231 41 H CB 0.299 30.023 29.762 -0.063 0.000 1.396 41 H HN 0.589 nan 8.280 nan 0.000 0.467 42 L N 3.760 125.099 121.223 0.193 0.000 2.439 42 L HA 0.155 4.495 4.340 -0.001 0.000 0.269 42 L C 1.081 178.057 176.870 0.177 0.000 1.179 42 L CA -0.384 54.540 54.840 0.140 0.000 0.828 42 L CB 0.752 42.856 42.059 0.075 0.000 1.106 42 L HN 0.604 nan 8.230 nan 0.000 0.467 43 S N 0.845 116.605 115.700 0.100 0.000 2.693 43 S HA 0.140 4.610 4.470 -0.001 0.000 0.276 43 S C 0.589 175.243 174.600 0.091 0.000 1.192 43 S CA -0.664 57.572 58.200 0.061 0.000 0.994 43 S CB 1.631 64.848 63.200 0.029 0.000 1.012 43 S HN 0.726 nan 8.310 nan 0.000 0.550 44 Q N 0.468 120.312 119.800 0.074 0.000 2.084 44 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 44 Q C 2.200 178.267 176.000 0.112 0.000 0.978 44 Q CA 1.573 57.428 55.803 0.085 0.000 0.844 44 Q CB -0.708 28.070 28.738 0.067 0.000 0.898 44 Q HN 0.937 nan 8.270 nan 0.000 0.426 45 A N 0.378 123.259 122.820 0.101 0.000 1.933 45 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 45 A C 1.900 179.582 177.584 0.164 0.000 1.175 45 A CA 1.545 53.652 52.037 0.118 0.000 0.628 45 A CB -0.453 18.595 19.000 0.080 0.000 0.814 45 A HN 0.502 nan 8.150 nan 0.000 0.444 46 Q N -0.745 119.153 119.800 0.163 0.000 2.079 46 Q HA -0.054 4.285 4.340 -0.001 0.000 0.200 46 Q C 2.447 178.638 176.000 0.319 0.000 0.974 46 Q CA 1.301 57.252 55.803 0.247 0.000 0.840 46 Q CB -0.348 28.515 28.738 0.208 0.000 0.898 46 Q HN 0.681 nan 8.270 nan 0.000 0.430 47 A N 1.232 124.199 122.820 0.245 0.000 1.898 47 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 47 A C 1.820 179.587 177.584 0.304 0.000 1.181 47 A CA 1.454 53.653 52.037 0.269 0.000 0.620 47 A CB -0.378 18.750 19.000 0.214 0.000 0.819 47 A HN 0.314 nan 8.150 nan 0.000 0.442 48 E N -0.671 119.682 120.200 0.255 0.000 2.051 48 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 48 E C 2.151 178.940 176.600 0.314 0.000 0.991 48 E CA 0.823 57.438 56.400 0.357 0.000 0.799 48 E CB -0.379 29.524 29.700 0.338 0.000 0.748 48 E HN 0.602 nan 8.360 nan 0.000 0.449 49 G N 0.764 109.697 108.800 0.222 0.000 2.418 49 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 49 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 49 G C 1.353 176.145 174.900 -0.181 0.000 1.158 49 G CA 0.432 45.606 45.100 0.124 0.000 0.771 49 G HN 0.208 nan 8.290 nan 0.000 0.545 50 F N 0.547 120.214 119.950 -0.472 0.000 2.134 50 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 50 F C 1.590 177.053 175.800 -0.562 0.000 1.097 50 F CA 0.666 58.130 58.000 -0.893 0.000 1.264 50 F CB -0.024 38.528 39.000 -0.747 0.000 1.001 50 F HN 0.163 nan 8.300 nan 0.000 0.479 51 Y N 0.173 120.411 120.300 -0.104 0.000 2.583 51 Y HA 0.428 4.977 4.550 -0.001 0.000 0.294 51 Y C 1.921 177.845 175.900 0.039 0.000 1.170 51 Y CA -0.196 57.870 58.100 -0.056 0.000 1.265 51 Y CB -1.110 37.522 38.460 0.287 0.000 1.119 51 Y HN 0.152 nan 8.280 nan 0.000 0.522 52 A N -0.234 122.600 122.820 0.023 0.000 1.927 52 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 52 A C 2.377 179.888 177.584 -0.122 0.000 1.185 52 A CA 2.177 54.190 52.037 -0.040 0.000 0.639 52 A CB -1.060 17.883 19.000 -0.095 0.000 0.820 52 A HN 0.317 nan 8.150 nan 0.000 0.451 53 V N -0.460 119.337 119.914 -0.196 0.000 3.026 53 V HA -0.163 3.957 4.120 -0.001 0.000 0.265 53 V C 1.533 177.568 176.094 -0.099 0.000 1.121 53 V CA 1.957 64.140 62.300 -0.195 0.000 1.142 53 V CB -0.984 30.685 31.823 -0.257 0.000 0.730 53 V HN 0.718 nan 8.190 nan 0.000 0.503 54 H N -0.172 118.914 119.070 0.027 0.000 2.594 54 H HA 0.152 4.707 4.556 -0.001 0.000 0.279 54 H C 1.974 177.136 175.328 -0.277 0.000 1.042 54 H CA 0.444 56.482 56.048 -0.016 0.000 1.177 54 H CB -0.004 29.883 29.762 0.210 0.000 1.524 54 H HN 0.642 nan 8.280 nan 0.000 0.537 55 K N 0.524 120.672 120.400 -0.420 0.000 2.173 55 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 55 K C 1.830 178.067 176.600 -0.606 0.000 1.046 55 K CA 1.658 57.357 56.287 -0.980 0.000 0.929 55 K CB -0.045 32.056 32.500 -0.666 0.000 0.720 55 K HN 0.090 nan 8.250 nan 0.000 0.453 56 A N 1.272 123.898 122.820 -0.324 0.000 2.132 56 A HA 0.090 4.410 4.320 -0.001 0.000 0.213 56 A C 0.593 178.051 177.584 -0.209 0.000 1.154 56 A CA -0.236 51.670 52.037 -0.218 0.000 0.753 56 A CB -0.118 18.797 19.000 -0.142 0.000 0.826 56 A HN 0.193 nan 8.150 nan 0.000 0.469 57 R N 0.646 120.972 120.500 -0.291 0.000 2.543 57 R HA 0.160 4.500 4.340 -0.001 0.000 0.277 57 R C -1.460 174.589 176.300 -0.419 0.000 1.074 57 R CA -1.231 54.607 56.100 -0.436 0.000 1.076 57 R CB 0.390 30.192 30.300 -0.830 0.000 0.993 57 R HN 0.190 nan 8.270 nan 0.000 0.459 58 P HA -0.191 nan 4.420 nan 0.000 0.219 58 P C 0.800 178.080 177.300 -0.034 0.000 1.146 58 P CA 1.553 64.595 63.100 -0.097 0.000 0.808 58 P CB -0.016 31.679 31.700 -0.009 0.000 0.779 59 F N -2.990 116.986 119.950 0.044 0.000 2.780 59 F HA 0.188 4.715 4.527 -0.001 0.000 0.299 59 F C 2.002 177.833 175.800 0.053 0.000 1.146 59 F CA -0.845 57.167 58.000 0.020 0.000 1.428 59 F CB -1.708 37.270 39.000 -0.037 0.000 1.115 59 F HN -0.256 nan 8.300 nan 0.000 0.583 60 F N 2.510 122.308 119.950 -0.253 0.000 2.027 60 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 60 F C 2.383 178.210 175.800 0.045 0.000 1.129 60 F CA 2.238 60.187 58.000 -0.085 0.000 1.195 60 F CB -0.534 38.384 39.000 -0.137 0.000 0.960 60 F HN -0.109 nan 8.300 nan 0.000 0.485 61 K N -0.170 120.281 120.400 0.085 0.000 2.059 61 K HA -0.233 4.087 4.320 -0.001 0.000 0.212 61 K C 1.789 178.364 176.600 -0.042 0.000 1.050 61 K CA 1.915 58.196 56.287 -0.011 0.000 0.927 61 K CB -0.528 32.029 32.500 0.095 0.000 0.714 61 K HN 0.376 nan 8.250 nan 0.000 0.447 62 D N 0.919 121.337 120.400 0.029 0.000 2.097 62 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 62 D C 1.901 178.238 176.300 0.063 0.000 0.984 62 D CA 0.690 54.722 54.000 0.052 0.000 0.826 62 D CB -0.330 40.511 40.800 0.069 0.000 0.973 62 D HN 0.008 nan 8.370 nan 0.000 0.460 63 L N 0.922 122.169 121.223 0.041 0.000 2.013 63 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 63 L C 2.281 179.142 176.870 -0.014 0.000 1.073 63 L CA 1.409 56.259 54.840 0.017 0.000 0.753 63 L CB -0.620 41.387 42.059 -0.087 0.000 0.890 63 L HN -0.117 nan 8.230 nan 0.000 0.432 64 V N -0.461 119.357 119.914 -0.161 0.000 2.295 64 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 64 V C 2.700 178.794 176.094 -0.001 0.000 1.049 64 V CA 1.805 64.035 62.300 -0.117 0.000 1.024 64 V CB -0.668 30.959 31.823 -0.327 0.000 0.648 64 V HN 0.529 nan 8.190 nan 0.000 0.447 65 Q N -1.046 118.765 119.800 0.018 0.000 2.084 65 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 65 Q C 2.101 178.173 176.000 0.120 0.000 0.978 65 Q CA 1.780 57.623 55.803 0.067 0.000 0.844 65 Q CB -0.645 28.136 28.738 0.071 0.000 0.898 65 Q HN 0.665 nan 8.270 nan 0.000 0.426 66 F N 0.962 120.912 119.950 0.000 0.000 2.146 66 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 66 F C 1.886 177.695 175.800 0.016 0.000 1.096 66 F CA 1.083 59.087 58.000 0.006 0.000 1.275 66 F CB -0.192 38.808 39.000 -0.000 0.000 1.008 66 F HN -0.016 nan 8.300 nan 0.000 0.480 67 M N 0.631 120.122 119.600 -0.181 0.000 2.446 67 M HA -0.050 4.430 4.480 -0.001 0.000 0.263 67 M C 1.955 178.151 176.300 -0.174 0.000 1.066 67 M CA 1.203 56.363 55.300 -0.233 0.000 1.087 67 M CB -1.304 31.337 32.600 0.069 0.000 1.406 67 M HN 0.464 nan 8.290 nan 0.000 0.459 68 I N -2.853 117.673 120.570 -0.073 0.000 4.018 68 I HA 0.128 4.298 4.170 -0.001 0.000 0.337 68 I C 1.709 177.853 176.117 0.043 0.000 1.327 68 I CA 0.235 61.551 61.300 0.025 0.000 1.100 68 I CB -0.296 37.770 38.000 0.111 0.000 1.025 68 I HN 0.051 nan 8.210 nan 0.000 0.396 69 S N 0.708 116.367 115.700 -0.069 0.000 2.447 69 S HA 0.300 4.770 4.470 -0.001 0.000 0.233 69 S C 1.003 175.548 174.600 -0.091 0.000 1.006 69 S CA 0.487 58.677 58.200 -0.017 0.000 0.957 69 S CB -0.358 62.862 63.200 0.033 0.000 0.773 69 S HN 0.681 nan 8.310 nan 0.000 0.507 70 G N 0.694 109.290 108.800 -0.340 0.000 2.600 70 G HA2 0.561 4.520 3.960 -0.001 0.000 0.293 70 G HA3 0.561 4.520 3.960 -0.001 0.000 0.293 70 G C -3.507 170.919 174.900 -0.788 0.000 1.408 70 G CA -1.228 43.585 45.100 -0.479 0.000 0.782 70 G HN 0.076 nan 8.290 nan 0.000 0.482 71 P HA 0.461 nan 4.420 nan 0.000 0.274 71 P C -0.117 177.010 177.300 -0.289 0.000 1.237 71 P CA -0.183 62.672 63.100 -0.409 0.000 0.793 71 P CB 1.664 33.250 31.700 -0.189 0.000 0.977 72 V N -1.508 118.260 119.914 -0.243 0.000 3.102 72 V HA 0.618 4.738 4.120 -0.001 0.000 0.312 72 V C -0.633 175.362 176.094 -0.166 0.000 1.135 72 V CA -1.074 61.102 62.300 -0.207 0.000 1.022 72 V CB 1.964 33.638 31.823 -0.249 0.000 1.056 72 V HN 0.215 nan 8.190 nan 0.000 0.436 73 V N 3.159 123.002 119.914 -0.119 0.000 2.357 73 V HA 0.461 4.581 4.120 -0.001 0.000 0.284 73 V C -0.106 175.945 176.094 -0.073 0.000 1.018 73 V CA -0.333 61.922 62.300 -0.075 0.000 0.841 73 V CB 1.048 32.859 31.823 -0.020 0.000 0.991 73 V HN 0.751 nan 8.190 nan 0.000 0.437 74 L N 6.367 127.532 121.223 -0.097 0.000 2.326 74 L HA 0.653 4.993 4.340 -0.001 0.000 0.278 74 L C -0.066 176.925 176.870 0.203 0.000 1.092 74 L CA 0.095 54.906 54.840 -0.049 0.000 0.810 74 L CB 0.979 42.866 42.059 -0.287 0.000 1.153 74 L HN 0.502 nan 8.230 nan 0.000 0.439 75 M N 2.889 122.594 119.600 0.175 0.000 2.470 75 M HA 0.470 4.950 4.480 -0.001 0.000 0.285 75 M C -1.381 174.875 176.300 -0.075 0.000 1.213 75 M CA -0.706 54.621 55.300 0.044 0.000 0.901 75 M CB 2.969 35.573 32.600 0.007 0.000 1.718 75 M HN 0.142 nan 8.290 nan 0.000 0.469 76 V N 3.690 123.443 119.914 -0.268 0.000 2.409 76 V HA 0.513 4.632 4.120 -0.001 0.000 0.291 76 V C -0.571 175.405 176.094 -0.197 0.000 1.020 76 V CA -0.564 61.581 62.300 -0.258 0.000 0.848 76 V CB 1.721 33.294 31.823 -0.416 0.000 0.990 76 V HN 0.656 nan 8.190 nan 0.000 0.430 77 L N 4.590 125.708 121.223 -0.176 0.000 2.295 77 L HA 0.633 4.972 4.340 -0.001 0.000 0.285 77 L C 0.035 176.824 176.870 -0.136 0.000 1.035 77 L CA -0.249 54.487 54.840 -0.175 0.000 0.806 77 L CB 1.698 43.590 42.059 -0.277 0.000 1.214 77 L HN 0.645 nan 8.230 nan 0.000 0.426 78 E N 1.993 122.117 120.200 -0.126 0.000 2.187 78 E HA 0.737 5.087 4.350 -0.001 0.000 0.268 78 E C -0.688 175.855 176.600 -0.094 0.000 0.896 78 E CA -0.501 55.827 56.400 -0.120 0.000 0.766 78 E CB 2.118 31.720 29.700 -0.163 0.000 1.142 78 E HN 0.748 nan 8.360 nan 0.000 0.408 79 G N 2.624 111.385 108.800 -0.066 0.000 2.328 79 G HA2 0.108 4.068 3.960 -0.001 0.000 0.295 79 G HA3 0.108 4.068 3.960 -0.001 0.000 0.295 79 G C -1.386 173.502 174.900 -0.020 0.000 1.413 79 G CA -0.959 44.121 45.100 -0.034 0.000 0.817 79 G HN 0.504 nan 8.290 nan 0.000 0.546 80 E N 0.326 120.524 120.200 -0.003 0.000 2.417 80 E HA 0.237 4.587 4.350 -0.001 0.000 0.261 80 E C 0.899 177.502 176.600 0.005 0.000 1.000 80 E CA 0.606 57.006 56.400 0.001 0.000 0.919 80 E CB 0.256 29.962 29.700 0.010 0.000 0.955 80 E HN 0.692 nan 8.360 nan 0.000 0.455 81 N N 2.781 121.482 118.700 0.001 0.000 2.710 81 N HA -0.303 4.437 4.740 -0.001 0.000 0.249 81 N C 0.546 176.059 175.510 0.005 0.000 1.059 81 N CA 0.977 54.030 53.050 0.004 0.000 0.720 81 N CB -1.075 37.418 38.487 0.010 0.000 0.983 81 N HN 0.574 nan 8.380 nan 0.000 0.544 82 A N -0.892 121.924 122.820 -0.006 0.000 1.917 82 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 82 A C 2.236 179.811 177.584 -0.015 0.000 1.182 82 A CA 2.097 54.126 52.037 -0.015 0.000 0.633 82 A CB -0.625 18.352 19.000 -0.039 0.000 0.819 82 A HN 0.300 nan 8.150 nan 0.000 0.448 83 V N -0.250 119.658 119.914 -0.010 0.000 2.255 83 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 83 V C 2.564 178.661 176.094 0.005 0.000 1.051 83 V CA 2.148 64.445 62.300 -0.005 0.000 1.018 83 V CB -0.749 31.075 31.823 0.001 0.000 0.641 83 V HN 0.576 nan 8.190 nan 0.000 0.445 84 L N -0.401 120.828 121.223 0.011 0.000 2.072 84 L HA -0.075 4.265 4.340 -0.001 0.000 0.205 84 L C 2.730 179.619 176.870 0.031 0.000 1.079 84 L CA 1.340 56.192 54.840 0.019 0.000 0.752 84 L CB -0.716 41.354 42.059 0.018 0.000 0.906 84 L HN 0.354 nan 8.230 nan 0.000 0.436 85 A N 0.218 123.059 122.820 0.034 0.000 1.883 85 A HA -0.313 4.006 4.320 -0.001 0.000 0.217 85 A C 2.075 179.712 177.584 0.088 0.000 1.186 85 A CA 2.348 54.419 52.037 0.056 0.000 0.624 85 A CB -1.047 17.985 19.000 0.054 0.000 0.822 85 A HN 0.598 nan 8.150 nan 0.000 0.444 86 N N -0.705 118.035 118.700 0.068 0.000 2.069 86 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 86 N C 2.016 177.603 175.510 0.129 0.000 1.031 86 N CA 1.411 54.517 53.050 0.093 0.000 0.852 86 N CB -0.155 38.306 38.487 -0.044 0.000 1.018 86 N HN 0.512 nan 8.380 nan 0.000 0.423 87 R N 0.267 120.807 120.500 0.067 0.000 2.096 87 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 87 R C 1.697 178.038 176.300 0.069 0.000 1.127 87 R CA 1.340 57.475 56.100 0.058 0.000 0.968 87 R CB -0.223 30.095 30.300 0.029 0.000 0.861 87 R HN 0.323 nan 8.270 nan 0.000 0.440 88 D N 0.698 121.138 120.400 0.067 0.000 2.097 88 D HA -0.096 4.543 4.640 -0.001 0.000 0.195 88 D C 1.818 178.160 176.300 0.069 0.000 0.989 88 D CA 1.079 55.114 54.000 0.057 0.000 0.827 88 D CB -0.050 40.779 40.800 0.050 0.000 0.966 88 D HN 0.125 nan 8.370 nan 0.000 0.456 89 I N 0.217 120.851 120.570 0.108 0.000 2.264 89 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 89 I C 2.504 178.681 176.117 0.100 0.000 1.111 89 I CA 0.732 62.097 61.300 0.108 0.000 1.382 89 I CB -0.175 37.938 38.000 0.189 0.000 1.060 89 I HN 0.043 nan 8.210 nan 0.000 0.418 90 M N 0.119 119.809 119.600 0.150 0.000 2.086 90 M HA 0.027 4.507 4.480 -0.001 0.000 0.261 90 M C 1.259 177.605 176.300 0.075 0.000 1.067 90 M CA 1.392 56.774 55.300 0.136 0.000 1.116 90 M CB -0.586 32.103 32.600 0.148 0.000 1.348 90 M HN 0.463 nan 8.290 nan 0.000 0.407 91 G N -0.227 108.606 108.800 0.055 0.000 2.655 91 G HA2 0.040 3.999 3.960 -0.001 0.000 0.680 91 G HA3 0.040 3.999 3.960 -0.001 0.000 0.680 91 G C -0.568 174.346 174.900 0.023 0.000 1.302 91 G CA -0.679 44.438 45.100 0.028 0.000 0.872 91 G HN 0.719 nan 8.290 nan 0.000 0.540 92 A N -0.261 122.564 122.820 0.008 0.000 2.520 92 A HA 0.558 4.878 4.320 -0.001 0.000 0.235 92 A C 1.856 179.438 177.584 -0.003 0.000 1.065 92 A CA 1.572 53.609 52.037 0.000 0.000 0.764 92 A CB -0.084 18.911 19.000 -0.008 0.000 1.002 92 A HN 1.803 nan 8.150 nan 0.000 0.502 93 T N 1.377 115.922 114.554 -0.014 0.000 2.665 93 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 93 T C 1.164 175.841 174.700 -0.037 0.000 1.035 93 T CA 1.822 63.903 62.100 -0.031 0.000 1.151 93 T CB -0.349 68.478 68.868 -0.068 0.000 0.862 93 T HN 0.729 nan 8.240 nan 0.000 0.438 94 N N 2.032 120.708 118.700 -0.040 0.000 2.401 94 N HA 0.109 4.848 4.740 -0.001 0.000 0.255 94 N C -2.202 173.291 175.510 -0.028 0.000 1.110 94 N CA -2.152 50.874 53.050 -0.040 0.000 0.949 94 N CB 1.559 40.023 38.487 -0.038 0.000 1.110 94 N HN -0.011 nan 8.380 nan 0.000 0.490 95 P HA -0.100 nan 4.420 nan 0.000 0.218 95 P C 0.809 178.093 177.300 -0.028 0.000 1.148 95 P CA 1.191 64.277 63.100 -0.023 0.000 0.822 95 P CB 0.192 31.879 31.700 -0.021 0.000 0.784 96 A N 0.541 123.344 122.820 -0.028 0.000 1.948 96 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 96 A C 1.884 179.454 177.584 -0.025 0.000 1.177 96 A CA 1.775 53.796 52.037 -0.027 0.000 0.636 96 A CB -1.076 17.909 19.000 -0.025 0.000 0.815 96 A HN 0.412 nan 8.150 nan 0.000 0.449 97 Q N -1.007 118.779 119.800 -0.023 0.000 2.179 97 Q HA 0.605 4.945 4.340 -0.001 0.000 0.213 97 Q C 0.362 176.351 176.000 -0.019 0.000 0.833 97 Q CA 0.174 55.965 55.803 -0.020 0.000 0.990 97 Q CB -0.023 28.704 28.738 -0.017 0.000 1.132 97 Q HN 0.443 nan 8.270 nan 0.000 0.493 98 A N 1.397 124.204 122.820 -0.022 0.000 2.425 98 A HA 0.590 4.909 4.320 -0.001 0.000 0.249 98 A C 0.422 177.991 177.584 -0.026 0.000 1.084 98 A CA 0.075 52.100 52.037 -0.020 0.000 0.781 98 A CB 0.338 19.325 19.000 -0.022 0.000 1.019 98 A HN 0.499 nan 8.150 nan 0.000 0.490 99 A N 1.720 124.527 122.820 -0.021 0.000 2.386 99 A HA 0.372 4.692 4.320 -0.001 0.000 0.246 99 A C 0.562 178.124 177.584 -0.037 0.000 1.089 99 A CA -0.229 51.794 52.037 -0.024 0.000 0.790 99 A CB 0.064 19.055 19.000 -0.015 0.000 1.042 99 A HN 0.840 nan 8.150 nan 0.000 0.497 100 E N -0.474 119.703 120.200 -0.038 0.000 2.360 100 E HA 0.337 4.686 4.350 -0.001 0.000 0.269 100 E C 1.170 177.737 176.600 -0.054 0.000 1.022 100 E CA 1.330 57.700 56.400 -0.051 0.000 0.887 100 E CB 0.722 30.396 29.700 -0.043 0.000 0.990 100 E HN 1.304 nan 8.360 nan 0.000 0.426 101 G N 2.997 111.750 108.800 -0.078 0.000 2.199 101 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.254 101 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.254 101 G C 0.564 175.416 174.900 -0.080 0.000 0.982 101 G CA 0.680 45.732 45.100 -0.079 0.000 0.632 101 G HN 0.652 nan 8.290 nan 0.000 0.529 102 T N -1.193 113.318 114.554 -0.072 0.000 2.849 102 T HA 0.675 5.025 4.350 -0.001 0.000 0.284 102 T C 1.776 176.430 174.700 -0.076 0.000 1.004 102 T CA -0.122 61.949 62.100 -0.049 0.000 1.021 102 T CB 1.464 70.321 68.868 -0.019 0.000 1.013 102 T HN 0.211 nan 8.240 nan 0.000 0.527 103 I N 0.593 121.155 120.570 -0.015 0.000 2.179 103 I HA -0.160 4.009 4.170 -0.001 0.000 0.242 103 I C 3.086 179.244 176.117 0.068 0.000 1.088 103 I CA 1.353 62.695 61.300 0.070 0.000 1.357 103 I CB -0.335 37.744 38.000 0.131 0.000 1.051 103 I HN 0.683 nan 8.210 nan 0.000 0.409 104 R N 0.519 121.050 120.500 0.051 0.000 2.092 104 R HA -0.164 4.176 4.340 -0.001 0.000 0.231 104 R C 2.363 178.648 176.300 -0.025 0.000 1.119 104 R CA 1.104 57.230 56.100 0.043 0.000 0.970 104 R CB -0.245 30.080 30.300 0.042 0.000 0.864 104 R HN 0.284 nan 8.270 nan 0.000 0.440 105 K N 0.659 121.017 120.400 -0.070 0.000 2.057 105 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 105 K C 1.015 177.508 176.600 -0.178 0.000 1.050 105 K CA 1.749 57.976 56.287 -0.100 0.000 0.935 105 K CB 0.118 32.561 32.500 -0.095 0.000 0.715 105 K HN 0.056 nan 8.250 nan 0.000 0.439 106 D N -0.686 119.516 120.400 -0.330 0.000 2.162 106 D HA -0.083 4.556 4.640 -0.001 0.000 0.203 106 D C 1.281 177.162 176.300 -0.698 0.000 0.967 106 D CA 1.137 54.753 54.000 -0.640 0.000 0.840 106 D CB 0.071 40.209 40.800 -1.103 0.000 0.972 106 D HN 0.227 nan 8.370 nan 0.000 0.482 107 F N 0.208 120.152 119.950 -0.009 0.000 2.740 107 F HA 0.421 4.948 4.527 -0.000 0.000 0.304 107 F C 1.033 176.837 175.800 0.007 0.000 1.098 107 F CA -0.714 57.286 58.000 -0.000 0.000 1.258 107 F CB -0.470 38.532 39.000 0.003 0.000 1.061 107 F HN -0.234 nan 8.300 nan 0.000 0.598 108 A N 0.725 123.632 122.820 0.146 0.000 2.462 108 A HA 0.421 4.740 4.320 -0.001 0.000 0.243 108 A C 1.268 178.877 177.584 0.042 0.000 1.076 108 A CA 0.635 52.727 52.037 0.092 0.000 0.773 108 A CB 0.004 19.040 19.000 0.060 0.000 1.010 108 A HN 0.371 nan 8.150 nan 0.000 0.493 109 T N -1.022 113.544 114.554 0.020 0.000 3.042 109 T HA 0.313 4.663 4.350 -0.001 0.000 0.245 109 T C 0.749 175.428 174.700 -0.036 0.000 1.029 109 T CA 0.739 62.835 62.100 -0.007 0.000 1.120 109 T CB -0.370 68.493 68.868 -0.009 0.000 0.917 109 T HN 1.421 nan 8.240 nan 0.000 0.467 110 S N -0.587 115.076 115.700 -0.061 0.000 2.656 110 S HA 0.580 5.050 4.470 -0.001 0.000 0.273 110 S C 0.664 175.209 174.600 -0.092 0.000 1.168 110 S CA -0.961 57.191 58.200 -0.079 0.000 0.817 110 S CB 0.621 63.760 63.200 -0.101 0.000 1.146 110 S HN 0.069 nan 8.310 nan 0.000 0.475 111 I N 0.817 121.332 120.570 -0.093 0.000 2.264 111 I HA -0.160 4.010 4.170 -0.001 0.000 0.248 111 I C 1.317 177.350 176.117 -0.141 0.000 1.111 111 I CA 1.542 62.780 61.300 -0.103 0.000 1.382 111 I CB -0.452 37.486 38.000 -0.102 0.000 1.060 111 I HN 0.611 nan 8.210 nan 0.000 0.418 112 D N 0.777 121.070 120.400 -0.179 0.000 2.277 112 D HA -0.016 4.624 4.640 -0.001 0.000 0.208 112 D C 0.676 176.704 176.300 -0.453 0.000 0.962 112 D CA 1.024 54.877 54.000 -0.245 0.000 0.865 112 D CB 0.044 40.710 40.800 -0.223 0.000 0.939 112 D HN 0.281 nan 8.370 nan 0.000 0.510 113 K N 1.486 121.620 120.400 -0.443 0.000 2.762 113 K HA 0.154 4.474 4.320 -0.001 0.000 0.180 113 K C -0.211 176.325 176.600 -0.107 0.000 1.067 113 K CA -0.284 55.659 56.287 -0.574 0.000 0.973 113 K CB 0.481 32.613 32.500 -0.613 0.000 1.290 113 K HN -0.052 nan 8.250 nan 0.000 0.604 114 N N 0.659 119.375 118.700 0.026 0.000 2.376 114 N HA -0.006 4.734 4.740 -0.001 0.000 0.249 114 N C 0.091 175.697 175.510 0.159 0.000 1.140 114 N CA -0.203 52.895 53.050 0.079 0.000 0.870 114 N CB 0.309 38.819 38.487 0.040 0.000 1.124 114 N HN 0.264 nan 8.380 nan 0.000 0.505 115 T N -2.290 112.393 114.554 0.215 0.000 11.377 115 T HA -0.243 4.106 4.350 -0.001 0.000 0.415 115 T C 0.289 175.109 174.700 0.200 0.000 1.474 115 T CA 2.007 64.230 62.100 0.206 0.000 2.441 115 T CB -1.776 67.207 68.868 0.191 0.000 2.870 115 T HN 0.598 nan 8.240 nan 0.000 0.977 116 V N -0.826 119.219 119.914 0.218 0.000 3.078 116 V HA 0.888 5.008 4.120 -0.001 0.000 0.311 116 V C -0.771 175.492 176.094 0.282 0.000 1.138 116 V CA -1.131 61.314 62.300 0.242 0.000 1.007 116 V CB 2.343 34.321 31.823 0.257 0.000 1.045 116 V HN 0.596 nan 8.190 nan 0.000 0.432 117 H N 0.370 119.568 119.070 0.212 0.000 2.690 117 H HA 0.881 5.437 4.556 -0.001 0.000 0.368 117 H C -0.283 175.170 175.328 0.210 0.000 1.150 117 H CA 0.330 56.526 56.048 0.247 0.000 1.174 117 H CB 2.266 32.232 29.762 0.340 0.000 1.684 117 H HN 1.314 nan 8.280 nan 0.000 0.538 118 G N 1.633 110.103 108.800 -0.549 0.000 2.719 118 G HA2 0.384 4.344 3.960 -0.001 0.000 0.298 118 G HA3 0.384 4.344 3.960 -0.001 0.000 0.298 118 G C -1.199 173.453 174.900 -0.412 0.000 1.411 118 G CA -0.859 44.069 45.100 -0.286 0.000 0.991 118 G HN 0.669 nan 8.290 nan 0.000 0.509 119 S N 0.708 116.348 115.700 -0.099 0.000 2.537 119 S HA 0.111 4.580 4.470 -0.001 0.000 0.286 119 S C 1.216 175.807 174.600 -0.015 0.000 1.299 119 S CA 0.240 58.452 58.200 0.019 0.000 1.067 119 S CB 1.224 64.480 63.200 0.093 0.000 0.864 119 S HN 0.808 nan 8.310 nan 0.000 0.494 120 D N 1.042 121.450 120.400 0.014 0.000 2.317 120 D HA -0.018 4.622 4.640 -0.001 0.000 0.211 120 D C 0.669 176.983 176.300 0.023 0.000 0.966 120 D CA 0.451 54.464 54.000 0.022 0.000 0.876 120 D CB -0.025 40.809 40.800 0.056 0.000 0.927 120 D HN 0.440 nan 8.370 nan 0.000 0.519 121 S N -1.881 113.833 115.700 0.023 0.000 2.596 121 S HA 0.328 4.798 4.470 -0.001 0.000 0.270 121 S C 0.538 175.148 174.600 0.017 0.000 1.155 121 S CA -0.936 57.274 58.200 0.018 0.000 0.827 121 S CB 0.919 64.129 63.200 0.017 0.000 1.130 121 S HN -0.010 nan 8.310 nan 0.000 0.467 122 L N 1.060 122.290 121.223 0.012 0.000 2.012 122 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 122 L C 2.714 179.592 176.870 0.012 0.000 1.073 122 L CA 1.853 56.699 54.840 0.011 0.000 0.748 122 L CB -0.543 41.519 42.059 0.006 0.000 0.891 122 L HN 0.873 nan 8.230 nan 0.000 0.431 123 E N -0.293 119.912 120.200 0.008 0.000 2.077 123 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 123 E C 1.795 178.398 176.600 0.004 0.000 0.989 123 E CA 1.179 57.582 56.400 0.005 0.000 0.800 123 E CB -0.102 29.598 29.700 -0.000 0.000 0.746 123 E HN 0.539 nan 8.360 nan 0.000 0.452 124 N N 0.529 119.231 118.700 0.003 0.000 2.331 124 N HA -0.077 4.663 4.740 -0.001 0.000 0.180 124 N C 1.633 177.159 175.510 0.027 0.000 1.019 124 N CA 0.914 53.961 53.050 -0.005 0.000 0.881 124 N CB -0.125 38.355 38.487 -0.011 0.000 0.972 124 N HN 0.107 nan 8.380 nan 0.000 0.435 125 A N 1.431 124.278 122.820 0.044 0.000 1.877 125 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 125 A C 2.182 179.813 177.584 0.078 0.000 1.186 125 A CA 1.418 53.498 52.037 0.072 0.000 0.620 125 A CB -0.286 18.742 19.000 0.047 0.000 0.822 125 A HN 0.064 nan 8.150 nan 0.000 0.443 126 K N 0.073 120.503 120.400 0.049 0.000 2.103 126 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 126 K C 1.602 178.241 176.600 0.065 0.000 1.048 126 K CA 1.416 57.733 56.287 0.049 0.000 0.930 126 K CB -0.478 32.038 32.500 0.027 0.000 0.716 126 K HN 0.626 nan 8.250 nan 0.000 0.444 127 I N 0.408 121.006 120.570 0.047 0.000 2.286 127 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 127 I C 1.896 178.065 176.117 0.087 0.000 1.104 127 I CA 1.164 62.488 61.300 0.040 0.000 1.397 127 I CB -0.241 37.748 38.000 -0.018 0.000 1.072 127 I HN 0.212 nan 8.210 nan 0.000 0.417 128 E N 1.028 121.297 120.200 0.115 0.000 2.110 128 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 128 E C 2.309 179.138 176.600 0.382 0.000 0.988 128 E CA 1.220 57.788 56.400 0.280 0.000 0.804 128 E CB -0.051 29.874 29.700 0.375 0.000 0.745 128 E HN 0.503 nan 8.360 nan 0.000 0.458 129 I N 1.162 121.912 120.570 0.299 0.000 2.202 129 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 129 I C 2.549 178.861 176.117 0.325 0.000 1.091 129 I CA 0.982 62.486 61.300 0.341 0.000 1.368 129 I CB -0.286 37.828 38.000 0.190 0.000 1.058 129 I HN 0.057 nan 8.210 nan 0.000 0.410 130 A N -0.331 122.611 122.820 0.203 0.000 2.019 130 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 130 A C 2.228 179.878 177.584 0.111 0.000 1.164 130 A CA 1.257 53.379 52.037 0.141 0.000 0.644 130 A CB -0.897 18.157 19.000 0.091 0.000 0.805 130 A HN 0.531 nan 8.150 nan 0.000 0.449 131 Y N -1.347 118.926 120.300 -0.045 0.000 2.242 131 Y HA -0.108 4.442 4.550 -0.001 0.000 0.291 131 Y C 1.413 177.086 175.900 -0.377 0.000 1.137 131 Y CA 1.852 59.801 58.100 -0.252 0.000 1.181 131 Y CB -0.044 38.196 38.460 -0.367 0.000 0.989 131 Y HN 0.293 nan 8.280 nan 0.000 0.527 132 F N -2.334 117.631 119.950 0.025 0.000 2.720 132 F HA 0.286 4.813 4.527 -0.001 0.000 0.301 132 F C -0.613 174.816 175.800 -0.619 0.000 1.103 132 F CA -0.313 57.480 58.000 -0.345 0.000 1.291 132 F CB 0.164 38.895 39.000 -0.450 0.000 1.086 132 F HN -0.268 nan 8.300 nan 0.000 0.592 133 F N -0.233 119.805 119.950 0.148 0.000 2.565 133 F HA 0.523 5.050 4.527 -0.001 0.000 0.313 133 F C 0.228 176.043 175.800 0.026 0.000 1.091 133 F CA -1.422 56.622 58.000 0.072 0.000 0.915 133 F CB 1.349 40.386 39.000 0.061 0.000 1.208 133 F HN -0.438 nan 8.300 nan 0.000 0.453 134 R N 1.423 122.038 120.500 0.192 0.000 2.531 134 R HA 0.214 4.554 4.340 -0.001 0.000 0.273 134 R C 0.912 177.264 176.300 0.087 0.000 1.070 134 R CA -0.685 55.474 56.100 0.098 0.000 1.112 134 R CB 0.800 31.140 30.300 0.066 0.000 1.049 134 R HN 0.598 nan 8.270 nan 0.000 0.508 135 E N 0.900 121.122 120.200 0.037 0.000 2.160 135 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 135 E C 1.555 178.115 176.600 -0.066 0.000 0.991 135 E CA 1.956 58.349 56.400 -0.012 0.000 0.810 135 E CB -0.127 29.566 29.700 -0.011 0.000 0.742 135 E HN 0.734 nan 8.360 nan 0.000 0.466 136 T N -1.692 112.849 114.554 -0.020 0.000 3.163 136 T HA 0.013 4.363 4.350 -0.001 0.000 0.260 136 T C 1.292 175.975 174.700 -0.027 0.000 1.156 136 T CA 0.523 62.617 62.100 -0.010 0.000 1.072 136 T CB -0.024 68.878 68.868 0.057 0.000 0.937 136 T HN 0.132 nan 8.240 nan 0.000 0.528 137 E N 0.243 120.417 120.200 -0.043 0.000 2.481 137 E HA 0.296 4.645 4.350 -0.001 0.000 0.198 137 E C -0.081 176.403 176.600 -0.194 0.000 1.027 137 E CA -0.110 56.318 56.400 0.047 0.000 0.900 137 E CB 0.395 30.245 29.700 0.250 0.000 0.993 137 E HN 0.597 nan 8.360 nan 0.000 0.482 138 I N 1.939 122.231 120.570 -0.462 0.000 2.339 138 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 138 I C -0.410 175.300 176.117 -0.679 0.000 0.994 138 I CA -0.567 60.464 61.300 -0.447 0.000 1.191 138 I CB 0.901 38.730 38.000 -0.285 0.000 1.343 138 I HN -0.019 nan 8.210 nan 0.000 0.458 139 H N 4.204 123.272 119.070 -0.004 0.000 2.906 139 H HA 0.273 4.828 4.556 -0.001 0.000 0.324 139 H C -0.644 174.734 175.328 0.082 0.000 0.973 139 H CA -0.442 55.632 56.048 0.043 0.000 1.321 139 H CB 2.075 31.878 29.762 0.069 0.000 1.535 139 H HN 0.463 nan 8.280 nan 0.000 0.518 140 S N 2.956 118.700 115.700 0.073 0.000 2.601 140 S HA 0.487 4.957 4.470 -0.001 0.000 0.271 140 S C -0.855 173.763 174.600 0.031 0.000 1.305 140 S CA -0.398 57.749 58.200 -0.089 0.000 1.022 140 S CB 0.219 63.333 63.200 -0.142 0.000 0.940 140 S HN 0.536 nan 8.310 nan 0.000 0.525 141 Y N 0.705 120.945 120.300 -0.100 0.000 2.609 141 Y HA 0.729 5.279 4.550 -0.000 0.000 0.336 141 Y C -2.975 172.833 175.900 -0.154 0.000 1.129 141 Y CA -2.483 55.563 58.100 -0.089 0.000 1.040 141 Y CB 0.332 38.755 38.460 -0.061 0.000 1.310 141 Y HN 0.414 nan 8.280 nan 0.000 0.460 142 P HA 0.259 nan 4.420 nan 0.000 0.284 142 P C -1.420 175.939 177.300 0.098 0.000 1.258 142 P CA -0.148 62.935 63.100 -0.029 0.000 0.824 142 P CB 1.420 33.138 31.700 0.031 0.000 1.038 143 Y N 1.141 121.479 120.300 0.062 0.000 2.307 143 Y HA 0.093 4.643 4.550 -0.001 0.000 0.324 143 Y C 1.583 177.521 175.900 0.063 0.000 1.238 143 Y CA -0.387 57.765 58.100 0.086 0.000 1.280 143 Y CB 0.358 38.849 38.460 0.050 0.000 1.248 143 Y HN 0.447 nan 8.280 nan 0.000 0.508 144 Q N 0.000 119.949 119.800 0.249 0.000 2.315 144 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 144 Q CA 0.000 55.880 55.803 0.128 0.000 1.022 144 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481