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 3lb5_1_A DATA FIRST_RESID 4 DATA SEQUENCE AYDNNNIFAK LIRNEIPSVR VYEDDDVIAF MDIMPQAPGH TLVIPKKGSR DATA SEQUENCE NLLDADTETL FPVIKAVQKI AKAVKKAFQA DGITVMQFNE AASQQTVYHL DATA SEQUENCE HFHIIPRMEG IELXXXXXXI TPTEILEENA KKIRAAL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.627 177.584 0.072 0.000 1.274 4 A CA 0.000 52.062 52.037 0.041 0.000 0.836 4 A CB 0.000 19.018 19.000 0.030 0.000 0.831 5 Y N 1.797 122.105 120.300 0.013 0.000 2.620 5 Y HA 0.356 4.907 4.550 0.000 0.000 0.330 5 Y C 0.088 176.012 175.900 0.041 0.000 1.186 5 Y CA 1.022 59.147 58.100 0.041 0.000 1.467 5 Y CB 0.569 39.059 38.460 0.050 0.000 1.262 5 Y HN 0.646 nan 8.280 nan 0.000 0.550 6 D N 5.495 125.518 120.400 -0.628 0.000 2.414 6 D HA 0.140 4.780 4.640 -0.000 0.000 0.232 6 D C 0.174 176.075 176.300 -0.664 0.000 1.070 6 D CA -0.287 53.439 54.000 -0.456 0.000 0.839 6 D CB 0.415 41.069 40.800 -0.243 0.000 1.079 6 D HN 0.713 nan 8.370 nan 0.000 0.521 7 N N 2.861 121.329 118.700 -0.387 0.000 2.585 7 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 7 N C 0.281 175.731 175.510 -0.101 0.000 1.102 7 N CA 0.592 53.546 53.050 -0.161 0.000 0.920 7 N CB 0.080 38.574 38.487 0.011 0.000 0.963 7 N HN 0.513 nan 8.380 nan 0.000 0.447 8 N N 0.539 119.161 118.700 -0.130 0.000 2.336 8 N HA -0.040 4.700 4.740 -0.000 0.000 0.189 8 N C -0.139 175.325 175.510 -0.076 0.000 1.113 8 N CA -0.326 52.678 53.050 -0.077 0.000 0.858 8 N CB 0.111 38.559 38.487 -0.065 0.000 0.970 8 N HN 0.395 nan 8.380 nan 0.000 0.471 9 N N 0.403 119.040 118.700 -0.106 0.000 2.416 9 N HA -0.037 4.703 4.740 -0.000 0.000 0.246 9 N C 0.915 176.391 175.510 -0.056 0.000 1.260 9 N CA -0.346 52.657 53.050 -0.079 0.000 0.897 9 N CB 0.690 39.139 38.487 -0.063 0.000 1.110 9 N HN -0.144 nan 8.380 nan 0.000 0.439 10 I N 0.527 121.043 120.570 -0.089 0.000 2.248 10 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 10 I C 1.145 177.305 176.117 0.072 0.000 1.107 10 I CA 1.379 62.649 61.300 -0.051 0.000 1.373 10 I CB -0.474 37.473 38.000 -0.088 0.000 1.055 10 I HN 0.610 nan 8.210 nan 0.000 0.418 11 F N 0.377 120.255 119.950 -0.121 0.000 2.293 11 F HA 0.071 4.598 4.527 0.001 0.000 0.297 11 F C 2.526 178.135 175.800 -0.317 0.000 1.089 11 F CA 0.608 58.462 58.000 -0.243 0.000 1.377 11 F CB -1.765 37.080 39.000 -0.260 0.000 1.051 11 F HN 0.111 nan 8.300 nan 0.000 0.511 12 A N 0.236 123.043 122.820 -0.023 0.000 1.902 12 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 12 A C 2.344 179.923 177.584 -0.009 0.000 1.181 12 A CA 1.598 53.643 52.037 0.014 0.000 0.623 12 A CB -0.627 18.445 19.000 0.120 0.000 0.818 12 A HN 0.277 nan 8.150 nan 0.000 0.443 13 K N -0.695 119.696 120.400 -0.014 0.000 2.026 13 K HA -0.091 4.228 4.320 -0.000 0.000 0.208 13 K C 2.019 178.585 176.600 -0.058 0.000 1.048 13 K CA 1.387 57.657 56.287 -0.028 0.000 0.929 13 K CB -0.423 32.063 32.500 -0.024 0.000 0.713 13 K HN 0.520 nan 8.250 nan 0.000 0.439 14 L N 1.400 122.572 121.223 -0.084 0.000 1.990 14 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 14 L C 2.208 178.968 176.870 -0.184 0.000 1.072 14 L CA 1.479 56.209 54.840 -0.182 0.000 0.755 14 L CB -0.249 41.612 42.059 -0.329 0.000 0.889 14 L HN 0.177 nan 8.230 nan 0.000 0.432 15 I N -0.297 120.177 120.570 -0.160 0.000 2.194 15 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 15 I C 2.190 178.268 176.117 -0.065 0.000 1.093 15 I CA 1.445 62.682 61.300 -0.105 0.000 1.355 15 I CB -0.325 37.640 38.000 -0.058 0.000 1.046 15 I HN 0.238 nan 8.210 nan 0.000 0.413 16 R N 1.273 121.743 120.500 -0.049 0.000 2.325 16 R HA 0.053 4.393 4.340 -0.000 0.000 0.214 16 R C 0.016 176.291 176.300 -0.042 0.000 0.961 16 R CA 0.079 56.159 56.100 -0.032 0.000 1.086 16 R CB -0.290 30.001 30.300 -0.015 0.000 1.037 16 R HN 0.390 nan 8.270 nan 0.000 0.493 17 N N 1.149 119.810 118.700 -0.064 0.000 2.725 17 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 17 N C 0.010 175.490 175.510 -0.051 0.000 1.103 17 N CA 1.083 54.095 53.050 -0.064 0.000 0.707 17 N CB -0.967 37.490 38.487 -0.051 0.000 1.043 17 N HN 0.551 nan 8.380 nan 0.000 0.553 18 E N -0.192 119.979 120.200 -0.049 0.000 2.299 18 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 18 E C 1.142 177.719 176.600 -0.038 0.000 0.998 18 E CA 0.716 57.094 56.400 -0.037 0.000 0.851 18 E CB 0.278 29.960 29.700 -0.030 0.000 0.795 18 E HN 0.684 nan 8.360 nan 0.000 0.492 19 I N -1.953 118.586 120.570 -0.052 0.000 2.969 19 I HA 0.491 4.661 4.170 -0.000 0.000 0.307 19 I C -2.763 173.314 176.117 -0.067 0.000 1.149 19 I CA -2.923 58.348 61.300 -0.049 0.000 1.008 19 I CB 1.926 39.901 38.000 -0.042 0.000 1.232 19 I HN -0.313 nan 8.210 nan 0.000 0.435 20 P HA 0.356 nan 4.420 nan 0.000 0.276 20 P C -0.895 176.355 177.300 -0.085 0.000 1.244 20 P CA -0.198 62.867 63.100 -0.058 0.000 0.801 20 P CB 1.375 33.056 31.700 -0.031 0.000 1.006 21 S N -0.650 114.992 115.700 -0.096 0.000 2.618 21 S HA 0.518 4.988 4.470 -0.000 0.000 0.277 21 S C -0.804 173.781 174.600 -0.025 0.000 1.138 21 S CA -0.812 57.322 58.200 -0.110 0.000 0.844 21 S CB 1.122 64.137 63.200 -0.307 0.000 1.127 21 S HN 0.144 nan 8.310 nan 0.000 0.474 22 V N 2.117 122.059 119.914 0.047 0.000 2.277 22 V HA 0.436 4.556 4.120 -0.000 0.000 0.269 22 V C 0.106 176.273 176.094 0.122 0.000 1.036 22 V CA -0.516 61.828 62.300 0.074 0.000 0.821 22 V CB 0.090 31.963 31.823 0.083 0.000 1.052 22 V HN 0.757 nan 8.190 nan 0.000 0.462 23 R N 2.490 123.043 120.500 0.089 0.000 2.404 23 R HA 0.457 4.797 4.340 -0.000 0.000 0.291 23 R C 0.882 177.250 176.300 0.113 0.000 1.025 23 R CA -0.343 55.830 56.100 0.121 0.000 0.991 23 R CB 1.907 32.242 30.300 0.059 0.000 1.053 23 R HN 0.596 nan 8.270 nan 0.000 0.479 24 V N -0.358 119.642 119.914 0.143 0.000 3.570 24 V HA 0.293 4.413 4.120 -0.000 0.000 0.257 24 V C -0.228 175.988 176.094 0.203 0.000 1.272 24 V CA 0.280 62.665 62.300 0.143 0.000 1.079 24 V CB -0.107 31.796 31.823 0.133 0.000 0.829 24 V HN 0.696 nan 8.190 nan 0.000 0.454 25 Y N 0.518 120.847 120.300 0.049 0.000 2.552 25 Y HA 0.711 5.259 4.550 -0.003 0.000 0.337 25 Y C -1.111 174.814 175.900 0.041 0.000 1.094 25 Y CA -0.936 57.185 58.100 0.035 0.000 1.028 25 Y CB 1.883 40.358 38.460 0.025 0.000 1.321 25 Y HN 0.338 nan 8.280 nan 0.000 0.456 26 E N 3.886 123.654 120.200 -0.720 0.000 2.352 26 E HA 0.453 4.803 4.350 -0.000 0.000 0.280 26 E C -2.057 174.104 176.600 -0.732 0.000 0.930 26 E CA -0.616 55.471 56.400 -0.522 0.000 0.765 26 E CB 1.871 31.434 29.700 -0.228 0.000 1.219 26 E HN 0.722 nan 8.360 nan 0.000 0.434 27 D N 1.553 121.697 120.400 -0.426 0.000 2.867 27 D HA 0.141 4.780 4.640 -0.000 0.000 0.308 27 D C 0.495 176.743 176.300 -0.087 0.000 1.202 27 D CA -0.438 53.425 54.000 -0.229 0.000 1.035 27 D CB 0.031 40.755 40.800 -0.126 0.000 1.427 27 D HN 0.398 nan 8.370 nan 0.000 0.570 28 D N -1.259 119.121 120.400 -0.035 0.000 2.190 28 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 28 D C 0.606 176.912 176.300 0.010 0.000 0.992 28 D CA 1.615 55.610 54.000 -0.009 0.000 0.854 28 D CB 0.112 40.915 40.800 0.006 0.000 0.936 28 D HN 0.348 nan 8.370 nan 0.000 0.462 29 D N -0.886 119.530 120.400 0.028 0.000 2.422 29 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 29 D C 0.646 176.986 176.300 0.066 0.000 1.047 29 D CA 0.405 54.433 54.000 0.048 0.000 0.885 29 D CB 1.238 42.074 40.800 0.060 0.000 1.035 29 D HN 0.257 nan 8.370 nan 0.000 0.502 30 V N -1.682 118.275 119.914 0.071 0.000 3.159 30 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 30 V C -1.290 174.855 176.094 0.085 0.000 1.190 30 V CA -1.039 61.327 62.300 0.109 0.000 1.037 30 V CB 2.835 34.754 31.823 0.159 0.000 1.060 30 V HN -0.145 nan 8.190 nan 0.000 0.437 31 I N 1.700 122.351 120.570 0.135 0.000 2.582 31 I HA 0.829 4.999 4.170 -0.000 0.000 0.292 31 I C 0.009 176.283 176.117 0.262 0.000 1.066 31 I CA -0.844 60.548 61.300 0.154 0.000 1.053 31 I CB 2.076 40.141 38.000 0.109 0.000 1.241 31 I HN 1.024 nan 8.210 nan 0.000 0.421 32 A N 6.510 129.486 122.820 0.259 0.000 2.318 32 A HA 0.946 5.266 4.320 -0.000 0.000 0.324 32 A C -0.953 176.764 177.584 0.222 0.000 1.170 32 A CA -0.334 51.800 52.037 0.161 0.000 0.810 32 A CB 0.647 19.740 19.000 0.155 0.000 1.198 32 A HN 0.659 nan 8.150 nan 0.000 0.484 33 F N 0.103 120.035 119.950 -0.029 0.000 2.686 33 F HA 0.730 5.257 4.527 -0.001 0.000 0.311 33 F C -0.733 175.045 175.800 -0.037 0.000 1.128 33 F CA -1.680 56.295 58.000 -0.042 0.000 0.946 33 F CB 1.051 39.993 39.000 -0.097 0.000 1.336 33 F HN 0.276 nan 8.300 nan 0.000 0.457 34 M N 2.133 121.813 119.600 0.133 0.000 2.228 34 M HA 0.161 4.641 4.480 -0.000 0.000 0.351 34 M C -0.273 176.029 176.300 0.004 0.000 1.233 34 M CA -0.069 55.252 55.300 0.035 0.000 1.129 34 M CB -0.033 32.615 32.600 0.081 0.000 1.604 34 M HN 0.640 nan 8.290 nan 0.000 0.457 35 D N 3.089 123.406 120.400 -0.138 0.000 2.417 35 D HA 0.056 4.696 4.640 -0.000 0.000 0.250 35 D C 1.178 177.439 176.300 -0.065 0.000 1.166 35 D CA -0.054 53.840 54.000 -0.177 0.000 0.881 35 D CB 0.668 41.123 40.800 -0.575 0.000 1.164 35 D HN 0.667 nan 8.370 nan 0.000 0.467 36 I N 0.504 121.086 120.570 0.020 0.000 3.291 36 I HA 0.023 4.193 4.170 -0.000 0.000 0.279 36 I C 0.700 176.824 176.117 0.012 0.000 1.294 36 I CA 0.448 61.769 61.300 0.034 0.000 1.428 36 I CB -0.081 37.957 38.000 0.065 0.000 1.070 36 I HN 0.178 nan 8.210 nan 0.000 0.478 37 M N 3.688 123.277 119.600 -0.017 0.000 3.062 37 M HA 0.437 4.917 4.480 -0.000 0.000 0.270 37 M C -2.605 173.671 176.300 -0.040 0.000 1.270 37 M CA -1.559 53.737 55.300 -0.005 0.000 0.702 37 M CB 0.472 33.086 32.600 0.024 0.000 1.398 37 M HN -0.095 nan 8.290 nan 0.000 0.490 38 P HA 0.072 nan 4.420 nan 0.000 0.271 38 P C -0.320 177.072 177.300 0.154 0.000 1.216 38 P CA 0.273 63.375 63.100 0.003 0.000 0.776 38 P CB 0.999 32.717 31.700 0.029 0.000 0.881 39 Q N 0.765 120.806 119.800 0.402 0.000 2.398 39 Q HA 0.261 4.601 4.340 -0.000 0.000 0.204 39 Q C 0.463 176.511 176.000 0.079 0.000 0.932 39 Q CA 0.523 56.444 55.803 0.198 0.000 0.916 39 Q CB 0.329 29.164 28.738 0.161 0.000 1.024 39 Q HN 0.623 nan 8.270 nan 0.000 0.504 40 A N 0.692 123.554 122.820 0.070 0.000 2.612 40 A HA 0.514 4.834 4.320 -0.000 0.000 0.293 40 A C -2.841 174.700 177.584 -0.072 0.000 1.075 40 A CA -1.449 50.573 52.037 -0.024 0.000 0.680 40 A CB 0.860 19.810 19.000 -0.082 0.000 1.279 40 A HN -0.190 nan 8.150 nan 0.000 0.411 41 P HA 0.340 nan 4.420 nan 0.000 0.263 41 P C 0.988 177.901 177.300 -0.646 0.000 1.195 41 P CA 2.242 65.222 63.100 -0.201 0.000 0.762 41 P CB 0.574 32.239 31.700 -0.059 0.000 0.799 42 G N 1.897 110.397 108.800 -0.499 0.000 2.176 42 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.232 42 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.232 42 G C 0.184 174.959 174.900 -0.209 0.000 0.986 42 G CA -0.162 44.569 45.100 -0.616 0.000 0.643 42 G HN 0.791 nan 8.290 nan 0.000 0.522 43 H N 1.530 120.472 119.070 -0.214 0.000 3.187 43 H HA 0.398 4.953 4.556 -0.001 0.000 0.286 43 H C -0.071 175.210 175.328 -0.077 0.000 0.944 43 H CA 1.068 57.053 56.048 -0.104 0.000 1.429 43 H CB 0.340 30.074 29.762 -0.048 0.000 1.483 43 H HN 0.156 nan 8.280 nan 0.000 0.555 44 T N 6.600 121.279 114.554 0.209 0.000 2.885 44 T HA 0.377 4.727 4.350 -0.000 0.000 0.285 44 T C -0.260 174.413 174.700 -0.044 0.000 1.019 44 T CA -0.811 61.300 62.100 0.017 0.000 1.010 44 T CB 1.257 70.118 68.868 -0.012 0.000 1.022 44 T HN 0.431 nan 8.240 nan 0.000 0.466 45 L N 2.005 123.000 121.223 -0.379 0.000 2.331 45 L HA 0.770 5.110 4.340 -0.000 0.000 0.275 45 L C -0.676 175.901 176.870 -0.488 0.000 1.022 45 L CA -1.207 53.329 54.840 -0.507 0.000 0.812 45 L CB 1.726 43.259 42.059 -0.877 0.000 1.257 45 L HN 0.287 nan 8.230 nan 0.000 0.435 46 V N 3.753 123.552 119.914 -0.192 0.000 2.448 46 V HA 0.526 4.645 4.120 -0.000 0.000 0.295 46 V C -0.150 176.005 176.094 0.102 0.000 1.025 46 V CA -0.474 61.802 62.300 -0.040 0.000 0.859 46 V CB 1.974 33.796 31.823 -0.001 0.000 0.988 46 V HN 0.618 nan 8.190 nan 0.000 0.431 47 I N 3.378 124.049 120.570 0.169 0.000 2.689 47 I HA 0.776 4.946 4.170 -0.000 0.000 0.299 47 I C -2.785 173.488 176.117 0.260 0.000 1.059 47 I CA -2.666 58.809 61.300 0.292 0.000 1.055 47 I CB 2.886 41.102 38.000 0.360 0.000 1.243 47 I HN 0.359 nan 8.210 nan 0.000 0.425 48 P HA 0.242 nan 4.420 nan 0.000 0.278 48 P C -0.492 176.965 177.300 0.262 0.000 1.238 48 P CA -0.388 62.824 63.100 0.188 0.000 0.794 48 P CB 1.445 33.200 31.700 0.093 0.000 0.955 49 K N 0.669 121.162 120.400 0.156 0.000 2.217 49 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 49 K C 1.026 177.712 176.600 0.142 0.000 1.051 49 K CA 0.959 57.327 56.287 0.134 0.000 0.952 49 K CB 0.010 32.550 32.500 0.068 0.000 0.736 49 K HN 0.373 nan 8.250 nan 0.000 0.453 50 K N 1.325 121.777 120.400 0.086 0.000 2.312 50 K HA 0.111 4.431 4.320 -0.000 0.000 0.287 50 K C -0.313 176.253 176.600 -0.056 0.000 1.062 50 K CA -0.342 55.957 56.287 0.019 0.000 0.934 50 K CB 1.153 33.639 32.500 -0.024 0.000 1.027 50 K HN 0.041 nan 8.250 nan 0.000 0.478 51 G N 2.014 110.740 108.800 -0.125 0.000 2.370 51 G HA2 0.293 4.253 3.960 -0.000 0.000 0.272 51 G HA3 0.293 4.253 3.960 -0.000 0.000 0.272 51 G C -0.690 173.633 174.900 -0.961 0.000 1.208 51 G CA -0.346 44.423 45.100 -0.550 0.000 0.856 51 G HN 0.629 nan 8.290 nan 0.000 0.500 52 S N 1.461 116.584 115.700 -0.961 0.000 2.607 52 S HA 0.447 4.916 4.470 -0.000 0.000 0.273 52 S C 0.875 175.334 174.600 -0.236 0.000 1.148 52 S CA -1.018 56.824 58.200 -0.596 0.000 0.833 52 S CB 2.087 65.116 63.200 -0.285 0.000 1.130 52 S HN 0.538 nan 8.310 nan 0.000 0.470 53 R N 1.084 121.651 120.500 0.112 0.000 2.081 53 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 53 R C 0.368 176.792 176.300 0.206 0.000 1.131 53 R CA 2.277 58.568 56.100 0.317 0.000 0.960 53 R CB -0.442 30.032 30.300 0.292 0.000 0.856 53 R HN 0.881 nan 8.270 nan 0.000 0.436 54 N N -3.059 115.688 118.700 0.079 0.000 3.593 54 N HA -0.062 4.677 4.740 -0.000 0.000 0.357 54 N C 0.059 175.552 175.510 -0.028 0.000 1.518 54 N CA -0.662 52.401 53.050 0.020 0.000 0.823 54 N CB -0.132 38.384 38.487 0.048 0.000 2.346 54 N HN -0.134 nan 8.380 nan 0.000 0.521 55 L N 0.117 121.310 121.223 -0.050 0.000 2.156 55 L HA 0.346 4.686 4.340 -0.000 0.000 0.208 55 L C 1.653 178.516 176.870 -0.012 0.000 1.095 55 L CA 1.328 56.146 54.840 -0.036 0.000 0.770 55 L CB -0.780 41.246 42.059 -0.055 0.000 0.914 55 L HN 0.596 nan 8.230 nan 0.000 0.439 56 L N -0.337 120.886 121.223 -0.000 0.000 2.156 56 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 56 L C 1.667 178.539 176.870 0.002 0.000 1.095 56 L CA 1.203 56.048 54.840 0.008 0.000 0.770 56 L CB -0.726 41.346 42.059 0.022 0.000 0.914 56 L HN 0.403 nan 8.230 nan 0.000 0.439 57 D N -0.132 120.267 120.400 -0.002 0.000 2.407 57 D HA 0.081 4.721 4.640 -0.000 0.000 0.208 57 D C 0.876 177.148 176.300 -0.046 0.000 1.083 57 D CA 0.007 53.999 54.000 -0.013 0.000 0.844 57 D CB 0.089 40.892 40.800 0.006 0.000 0.967 57 D HN 0.083 nan 8.370 nan 0.000 0.506 58 A N 0.937 123.722 122.820 -0.058 0.000 2.498 58 A HA 0.136 4.455 4.320 -0.000 0.000 0.239 58 A C 0.084 177.617 177.584 -0.085 0.000 1.068 58 A CA -0.137 51.848 52.037 -0.086 0.000 0.766 58 A CB 0.103 19.059 19.000 -0.073 0.000 1.003 58 A HN 0.036 nan 8.150 nan 0.000 0.497 59 D N 2.041 122.381 120.400 -0.100 0.000 2.455 59 D HA 0.101 4.741 4.640 -0.000 0.000 0.241 59 D C 1.366 177.573 176.300 -0.155 0.000 1.138 59 D CA 0.572 54.510 54.000 -0.104 0.000 0.877 59 D CB 0.834 41.576 40.800 -0.097 0.000 1.187 59 D HN 0.572 nan 8.370 nan 0.000 0.451 60 T N 1.717 116.171 114.554 -0.166 0.000 2.746 60 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 60 T C 1.996 176.340 174.700 -0.593 0.000 1.039 60 T CA 2.006 63.938 62.100 -0.279 0.000 1.142 60 T CB -0.169 68.601 68.868 -0.163 0.000 0.866 60 T HN 0.653 nan 8.240 nan 0.000 0.444 61 E N 1.281 121.219 120.200 -0.436 0.000 2.209 61 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 61 E C 2.189 178.548 176.600 -0.402 0.000 0.993 61 E CA 1.718 57.838 56.400 -0.467 0.000 0.819 61 E CB -1.660 27.959 29.700 -0.134 0.000 0.745 61 E HN 0.596 nan 8.360 nan 0.000 0.477 62 T N 0.825 115.211 114.554 -0.280 0.000 2.833 62 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 62 T C 2.000 176.591 174.700 -0.181 0.000 1.054 62 T CA 1.115 63.113 62.100 -0.171 0.000 1.135 62 T CB -0.234 68.563 68.868 -0.118 0.000 0.869 62 T HN 0.416 nan 8.240 nan 0.000 0.466 63 L N -0.166 120.866 121.223 -0.317 0.000 2.201 63 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 63 L C 2.171 179.001 176.870 -0.068 0.000 1.105 63 L CA 0.891 55.617 54.840 -0.189 0.000 0.775 63 L CB -0.626 41.329 42.059 -0.173 0.000 0.913 63 L HN 0.220 nan 8.230 nan 0.000 0.440 64 F N 0.655 120.598 119.950 -0.013 0.000 2.084 64 F HA -0.056 4.471 4.527 0.000 0.000 0.296 64 F C 0.083 175.863 175.800 -0.034 0.000 1.111 64 F CA 0.355 58.340 58.000 -0.026 0.000 1.224 64 F CB -2.802 36.190 39.000 -0.014 0.000 0.991 64 F HN 0.088 nan 8.300 nan 0.000 0.471 65 P HA -0.085 nan 4.420 nan 0.000 0.218 65 P C 2.066 179.389 177.300 0.038 0.000 1.149 65 P CA 1.231 64.385 63.100 0.089 0.000 0.817 65 P CB -0.092 31.657 31.700 0.082 0.000 0.785 66 V N 0.151 120.068 119.914 0.005 0.000 2.295 66 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 66 V C 2.527 178.499 176.094 -0.204 0.000 1.049 66 V CA 1.595 63.857 62.300 -0.063 0.000 1.024 66 V CB -1.049 30.753 31.823 -0.035 0.000 0.648 66 V HN 0.003 nan 8.190 nan 0.000 0.447 67 I N 0.045 120.497 120.570 -0.196 0.000 2.394 67 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 67 I C 2.411 178.431 176.117 -0.162 0.000 1.136 67 I CA 1.646 62.788 61.300 -0.263 0.000 1.425 67 I CB -0.486 37.421 38.000 -0.155 0.000 1.079 67 I HN 0.254 nan 8.210 nan 0.000 0.425 68 K N 0.622 120.974 120.400 -0.080 0.000 2.063 68 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 68 K C 2.047 178.576 176.600 -0.118 0.000 1.048 68 K CA 1.611 57.853 56.287 -0.074 0.000 0.928 68 K CB -0.255 32.230 32.500 -0.024 0.000 0.713 68 K HN 0.355 nan 8.250 nan 0.000 0.442 69 A N 0.591 123.343 122.820 -0.114 0.000 1.929 69 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 69 A C 2.212 179.694 177.584 -0.170 0.000 1.176 69 A CA 1.203 53.149 52.037 -0.152 0.000 0.628 69 A CB -0.447 18.536 19.000 -0.028 0.000 0.816 69 A HN 0.169 nan 8.150 nan 0.000 0.444 70 V N 0.223 120.020 119.914 -0.194 0.000 2.332 70 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 70 V C 2.735 178.735 176.094 -0.157 0.000 1.055 70 V CA 2.397 64.572 62.300 -0.208 0.000 1.038 70 V CB -0.774 30.823 31.823 -0.377 0.000 0.651 70 V HN 0.778 nan 8.190 nan 0.000 0.450 71 Q N 0.106 119.813 119.800 -0.154 0.000 2.050 71 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 71 Q C 2.427 178.358 176.000 -0.115 0.000 0.980 71 Q CA 2.118 57.851 55.803 -0.116 0.000 0.840 71 Q CB -0.145 28.532 28.738 -0.102 0.000 0.898 71 Q HN 0.615 nan 8.270 nan 0.000 0.424 72 K N -0.078 120.230 120.400 -0.152 0.000 2.057 72 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 72 K C 2.021 178.527 176.600 -0.156 0.000 1.049 72 K CA 1.211 57.390 56.287 -0.180 0.000 0.931 72 K CB 0.012 32.333 32.500 -0.298 0.000 0.714 72 K HN 0.243 nan 8.250 nan 0.000 0.440 73 I N 1.176 121.656 120.570 -0.150 0.000 2.286 73 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 73 I C 2.508 178.594 176.117 -0.051 0.000 1.104 73 I CA 1.198 62.444 61.300 -0.091 0.000 1.397 73 I CB -1.473 36.482 38.000 -0.075 0.000 1.072 73 I HN 0.194 nan 8.210 nan 0.000 0.417 74 A N 1.183 123.966 122.820 -0.061 0.000 1.892 74 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 74 A C 2.387 179.956 177.584 -0.026 0.000 1.188 74 A CA 1.832 53.844 52.037 -0.042 0.000 0.631 74 A CB -0.559 18.410 19.000 -0.051 0.000 0.822 74 A HN 0.355 nan 8.150 nan 0.000 0.447 75 K N -0.557 119.821 120.400 -0.037 0.000 2.002 75 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 75 K C 2.389 178.985 176.600 -0.006 0.000 1.048 75 K CA 1.226 57.498 56.287 -0.025 0.000 0.930 75 K CB -0.368 32.107 32.500 -0.040 0.000 0.714 75 K HN 0.449 nan 8.250 nan 0.000 0.438 76 A N 1.050 123.864 122.820 -0.011 0.000 1.877 76 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 76 A C 2.402 180.028 177.584 0.069 0.000 1.186 76 A CA 1.463 53.509 52.037 0.014 0.000 0.620 76 A CB -0.725 18.276 19.000 0.001 0.000 0.822 76 A HN 0.080 nan 8.150 nan 0.000 0.443 77 V N 0.235 120.198 119.914 0.083 0.000 2.295 77 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 77 V C 2.558 178.768 176.094 0.192 0.000 1.049 77 V CA 2.463 64.862 62.300 0.165 0.000 1.024 77 V CB -0.652 31.211 31.823 0.066 0.000 0.648 77 V HN 0.697 nan 8.190 nan 0.000 0.447 78 K N 0.241 120.696 120.400 0.092 0.000 2.063 78 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 78 K C 2.299 178.953 176.600 0.090 0.000 1.048 78 K CA 2.029 58.363 56.287 0.079 0.000 0.928 78 K CB -0.173 32.346 32.500 0.032 0.000 0.713 78 K HN 0.405 nan 8.250 nan 0.000 0.442 79 K N -0.170 120.268 120.400 0.063 0.000 2.062 79 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 79 K C 1.928 178.539 176.600 0.018 0.000 1.051 79 K CA 1.046 57.352 56.287 0.032 0.000 0.941 79 K CB -0.119 32.387 32.500 0.010 0.000 0.719 79 K HN 0.201 nan 8.250 nan 0.000 0.440 80 A N 0.055 122.897 122.820 0.036 0.000 1.972 80 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 80 A C 1.319 178.715 177.584 -0.313 0.000 1.169 80 A CA 1.137 53.107 52.037 -0.113 0.000 0.635 80 A CB -0.320 18.637 19.000 -0.071 0.000 0.810 80 A HN 0.390 nan 8.150 nan 0.000 0.446 81 F N -1.738 118.213 119.950 0.003 0.000 2.688 81 F HA 0.257 4.783 4.527 -0.001 0.000 0.310 81 F C 0.251 176.052 175.800 0.002 0.000 1.098 81 F CA -0.138 57.866 58.000 0.005 0.000 1.228 81 F CB 0.276 39.281 39.000 0.008 0.000 1.042 81 F HN 0.135 nan 8.300 nan 0.000 0.557 82 Q N 0.357 120.230 119.800 0.121 0.000 2.435 82 Q HA -0.202 4.138 4.340 -0.000 0.000 0.312 82 Q C 0.133 176.183 176.000 0.084 0.000 1.333 82 Q CA 0.698 56.544 55.803 0.072 0.000 0.883 82 Q CB -1.770 26.991 28.738 0.038 0.000 1.170 82 Q HN 0.396 nan 8.270 nan 0.000 0.443 83 A N 0.072 122.951 122.820 0.099 0.000 2.371 83 A HA 0.272 4.592 4.320 -0.000 0.000 0.257 83 A C 0.889 178.494 177.584 0.035 0.000 1.089 83 A CA -0.163 51.915 52.037 0.068 0.000 0.794 83 A CB 0.498 19.530 19.000 0.053 0.000 1.029 83 A HN 0.287 nan 8.150 nan 0.000 0.488 84 D N 0.918 121.331 120.400 0.022 0.000 2.224 84 D HA 0.129 4.769 4.640 -0.000 0.000 0.205 84 D C 0.907 177.209 176.300 0.003 0.000 0.965 84 D CA 1.820 55.827 54.000 0.012 0.000 0.852 84 D CB 0.243 41.047 40.800 0.008 0.000 0.947 84 D HN 0.712 nan 8.370 nan 0.000 0.494 85 G N -0.475 108.324 108.800 -0.002 0.000 2.649 85 G HA2 0.534 4.494 3.960 -0.000 0.000 0.290 85 G HA3 0.534 4.494 3.960 -0.000 0.000 0.290 85 G C -1.599 173.288 174.900 -0.022 0.000 1.426 85 G CA -0.503 44.590 45.100 -0.012 0.000 0.794 85 G HN -0.083 nan 8.290 nan 0.000 0.483 86 I N 0.881 121.434 120.570 -0.028 0.000 2.499 86 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 86 I C -0.445 175.645 176.117 -0.045 0.000 1.048 86 I CA -0.515 60.760 61.300 -0.042 0.000 1.062 86 I CB 1.767 39.746 38.000 -0.035 0.000 1.238 86 I HN 0.335 nan 8.210 nan 0.000 0.426 87 T N 5.457 119.971 114.554 -0.066 0.000 2.771 87 T HA 0.560 4.909 4.350 -0.000 0.000 0.281 87 T C -0.029 174.632 174.700 -0.065 0.000 0.982 87 T CA -0.420 61.642 62.100 -0.063 0.000 0.978 87 T CB 1.912 70.733 68.868 -0.077 0.000 0.930 87 T HN 0.225 nan 8.240 nan 0.000 0.447 88 V N 5.485 125.380 119.914 -0.031 0.000 2.459 88 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 88 V C -0.155 175.928 176.094 -0.019 0.000 1.029 88 V CA -0.642 61.663 62.300 0.007 0.000 0.874 88 V CB 1.388 33.242 31.823 0.050 0.000 0.985 88 V HN 0.851 nan 8.190 nan 0.000 0.438 89 M N 4.458 124.016 119.600 -0.069 0.000 2.501 89 M HA 0.586 5.066 4.480 -0.000 0.000 0.293 89 M C -1.194 174.851 176.300 -0.426 0.000 1.192 89 M CA -0.594 54.531 55.300 -0.292 0.000 0.886 89 M CB 2.671 34.937 32.600 -0.556 0.000 1.710 89 M HN 0.529 nan 8.290 nan 0.000 0.457 90 Q N 2.501 121.937 119.800 -0.607 0.000 2.263 90 Q HA 0.468 4.807 4.340 -0.000 0.000 0.262 90 Q C -2.325 173.391 176.000 -0.473 0.000 0.984 90 Q CA -0.202 55.160 55.803 -0.736 0.000 0.813 90 Q CB 1.996 30.085 28.738 -1.081 0.000 1.299 90 Q HN 0.634 nan 8.270 nan 0.000 0.428 91 F N 2.434 122.233 119.950 -0.251 0.000 2.436 91 F HA 0.501 5.029 4.527 0.001 0.000 0.340 91 F C 0.500 176.205 175.800 -0.157 0.000 1.113 91 F CA -0.920 56.982 58.000 -0.163 0.000 1.022 91 F CB 1.383 40.316 39.000 -0.112 0.000 1.128 91 F HN 0.282 nan 8.300 nan 0.000 0.466 92 N N 4.600 123.372 118.700 0.119 0.000 2.483 92 N HA 0.292 5.032 4.740 -0.000 0.000 0.267 92 N C -1.027 174.544 175.510 0.101 0.000 0.998 92 N CA -0.372 52.724 53.050 0.075 0.000 0.918 92 N CB 1.856 40.370 38.487 0.045 0.000 1.215 92 N HN 0.545 nan 8.380 nan 0.000 0.500 93 E N -0.132 120.170 120.200 0.171 0.000 8.839 93 E HA -0.181 4.168 4.350 -0.000 0.000 0.490 93 E C 0.342 177.034 176.600 0.152 0.000 1.298 93 E CA 0.469 57.010 56.400 0.236 0.000 2.312 93 E CB -0.670 29.113 29.700 0.139 0.000 1.006 93 E HN 0.582 nan 8.360 nan 0.000 0.262 94 A N 0.867 123.802 122.820 0.193 0.000 1.917 94 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 94 A C 2.170 179.760 177.584 0.011 0.000 1.182 94 A CA 3.646 55.750 52.037 0.112 0.000 0.633 94 A CB -0.616 18.451 19.000 0.112 0.000 0.819 94 A HN 1.031 nan 8.150 nan 0.000 0.448 95 A N -1.240 121.584 122.820 0.006 0.000 2.121 95 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 95 A C 2.158 179.695 177.584 -0.078 0.000 1.154 95 A CA 1.782 53.801 52.037 -0.030 0.000 0.679 95 A CB -0.494 18.498 19.000 -0.013 0.000 0.795 95 A HN 0.639 nan 8.150 nan 0.000 0.458 96 S N -1.544 114.103 115.700 -0.089 0.000 2.582 96 S HA 0.257 4.727 4.470 -0.000 0.000 0.234 96 S C 0.377 174.700 174.600 -0.461 0.000 0.961 96 S CA 0.313 58.394 58.200 -0.198 0.000 0.953 96 S CB -0.388 62.784 63.200 -0.047 0.000 0.800 96 S HN 0.457 nan 8.310 nan 0.000 0.471 97 Q N 0.616 120.233 119.800 -0.305 0.000 2.489 97 Q HA -0.208 4.132 4.340 -0.000 0.000 0.259 97 Q C -0.007 175.872 176.000 -0.201 0.000 0.934 97 Q CA 1.001 56.617 55.803 -0.312 0.000 1.131 97 Q CB -2.054 26.401 28.738 -0.471 0.000 1.472 97 Q HN 0.783 nan 8.270 nan 0.000 0.560 98 Q N 0.120 119.858 119.800 -0.102 0.000 2.311 98 Q HA 0.175 4.515 4.340 -0.000 0.000 0.272 98 Q C 0.965 176.836 176.000 -0.216 0.000 1.012 98 Q CA 1.194 56.948 55.803 -0.081 0.000 0.891 98 Q CB 0.613 29.256 28.738 -0.158 0.000 1.201 98 Q HN 0.448 nan 8.270 nan 0.000 0.391 99 T N -0.897 113.550 114.554 -0.179 0.000 3.019 99 T HA 0.187 4.537 4.350 -0.000 0.000 0.247 99 T C 0.358 174.893 174.700 -0.275 0.000 0.992 99 T CA -0.147 61.852 62.100 -0.169 0.000 1.036 99 T CB 0.374 69.222 68.868 -0.032 0.000 1.063 99 T HN 0.296 nan 8.240 nan 0.000 0.476 100 V N 2.587 122.323 119.914 -0.296 0.000 2.383 100 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 100 V C -0.784 175.140 176.094 -0.283 0.000 1.036 100 V CA -0.877 61.204 62.300 -0.364 0.000 0.889 100 V CB 0.302 31.623 31.823 -0.837 0.000 0.985 100 V HN 0.452 nan 8.190 nan 0.000 0.459 101 Y N 4.471 124.792 120.300 0.036 0.000 2.930 101 Y HA 0.348 4.898 4.550 -0.000 0.000 0.386 101 Y C 0.458 176.541 175.900 0.306 0.000 1.185 101 Y CA -0.103 58.085 58.100 0.146 0.000 1.922 101 Y CB -0.387 38.126 38.460 0.088 0.000 2.006 101 Y HN 0.733 nan 8.280 nan 0.000 0.431 102 H N 0.060 119.317 119.070 0.311 0.000 2.759 102 H HA 0.359 4.915 4.556 -0.001 0.000 0.354 102 H C -1.046 174.553 175.328 0.452 0.000 1.074 102 H CA -1.340 54.978 56.048 0.451 0.000 1.226 102 H CB 1.120 31.180 29.762 0.497 0.000 1.648 102 H HN 0.255 nan 8.280 nan 0.000 0.529 103 L N 6.723 127.977 121.223 0.052 0.000 2.640 103 L HA 0.114 4.454 4.340 -0.000 0.000 0.280 103 L C -0.766 176.323 176.870 0.366 0.000 1.229 103 L CA 0.788 55.691 54.840 0.106 0.000 0.919 103 L CB -0.404 41.634 42.059 -0.034 0.000 1.168 103 L HN 0.778 nan 8.230 nan 0.000 0.496 104 H N 3.356 122.481 119.070 0.092 0.000 2.974 104 H HA 0.379 4.935 4.556 -0.001 0.000 0.366 104 H C -1.635 173.609 175.328 -0.140 0.000 1.155 104 H CA -1.033 55.067 56.048 0.087 0.000 1.186 104 H CB 0.242 30.112 29.762 0.181 0.000 1.799 104 H HN 0.485 nan 8.280 nan 0.000 0.541 105 F N 2.018 121.900 119.950 -0.113 0.000 2.421 105 F HA 0.286 4.815 4.527 0.002 0.000 0.337 105 F C 0.889 176.554 175.800 -0.225 0.000 1.105 105 F CA -0.606 57.286 58.000 -0.180 0.000 1.049 105 F CB 1.279 40.218 39.000 -0.102 0.000 1.139 105 F HN 0.439 nan 8.300 nan 0.000 0.479 106 H N 3.970 123.055 119.070 0.026 0.000 2.502 106 H HA 0.415 4.971 4.556 -0.000 0.000 0.327 106 H C -0.752 174.557 175.328 -0.031 0.000 1.099 106 H CA -0.229 55.834 56.048 0.026 0.000 1.323 106 H CB 1.734 31.455 29.762 -0.068 0.000 1.450 106 H HN 0.371 nan 8.280 nan 0.000 0.502 107 I N 4.874 125.474 120.570 0.049 0.000 2.411 107 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 107 I C -0.165 175.864 176.117 -0.147 0.000 1.012 107 I CA 0.058 61.334 61.300 -0.039 0.000 1.119 107 I CB 1.032 39.016 38.000 -0.027 0.000 1.261 107 I HN 0.338 nan 8.210 nan 0.000 0.448 108 I N 8.392 128.828 120.570 -0.223 0.000 2.382 108 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 108 I C -2.289 173.716 176.117 -0.186 0.000 1.002 108 I CA -1.960 59.144 61.300 -0.326 0.000 1.135 108 I CB 1.831 39.568 38.000 -0.438 0.000 1.288 108 I HN 0.273 nan 8.210 nan 0.000 0.448 109 P HA 0.243 nan 4.420 nan 0.000 0.275 109 P C -1.010 176.230 177.300 -0.099 0.000 1.228 109 P CA -0.431 62.593 63.100 -0.125 0.000 0.786 109 P CB 0.836 32.432 31.700 -0.173 0.000 0.927 110 R N 2.523 122.989 120.500 -0.057 0.000 2.686 110 R HA 0.625 4.965 4.340 -0.000 0.000 0.286 110 R C -0.070 176.221 176.300 -0.016 0.000 0.969 110 R CA -0.838 55.238 56.100 -0.040 0.000 0.898 110 R CB 1.598 31.876 30.300 -0.037 0.000 1.183 110 R HN 0.508 nan 8.270 nan 0.000 0.456 111 M N 1.166 120.760 119.600 -0.010 0.000 2.456 111 M HA 0.291 4.771 4.480 -0.000 0.000 0.324 111 M C 0.489 176.789 176.300 0.001 0.000 1.124 111 M CA -1.122 54.180 55.300 0.003 0.000 0.959 111 M CB 1.353 33.960 32.600 0.012 0.000 1.692 111 M HN 0.739 nan 8.290 nan 0.000 0.444 112 E N 0.583 120.785 120.200 0.004 0.000 2.652 112 E HA 0.353 4.703 4.350 -0.000 0.000 0.255 112 E C 1.267 177.869 176.600 0.003 0.000 0.952 112 E CA 0.818 57.219 56.400 0.003 0.000 0.947 112 E CB -0.847 28.856 29.700 0.005 0.000 0.912 112 E HN 1.102 nan 8.360 nan 0.000 0.489 113 G N 1.545 110.345 108.800 0.001 0.000 2.179 113 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 113 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 113 G C 0.275 175.176 174.900 0.001 0.000 0.977 113 G CA 0.357 45.458 45.100 0.002 0.000 0.641 113 G HN 0.936 nan 8.290 nan 0.000 0.533 114 I N 1.854 122.424 120.570 -0.000 0.000 2.307 114 I HA 0.622 4.792 4.170 -0.000 0.000 0.289 114 I C 0.608 176.722 176.117 -0.005 0.000 1.021 114 I CA 0.226 61.526 61.300 -0.001 0.000 1.224 114 I CB 1.213 39.213 38.000 -0.001 0.000 1.376 114 I HN 0.343 nan 8.210 nan 0.000 0.470 115 E N 6.875 127.073 120.200 -0.004 0.000 2.366 115 E HA 0.478 4.828 4.350 -0.000 0.000 0.266 115 E C -0.082 176.514 176.600 -0.007 0.000 1.051 115 E CA -0.433 55.964 56.400 -0.005 0.000 0.884 115 E CB 0.647 30.346 29.700 -0.003 0.000 1.006 115 E HN 0.605 nan 8.360 nan 0.000 0.417 124 T N 6.652 121.222 114.554 0.026 0.000 2.809 124 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 124 T C -2.499 172.219 174.700 0.031 0.000 0.992 124 T CA -1.264 60.853 62.100 0.029 0.000 0.957 124 T CB 1.981 70.868 68.868 0.031 0.000 0.942 124 T HN 0.282 nan 8.240 nan 0.000 0.439 125 P HA 0.085 nan 4.420 nan 0.000 0.266 125 P C 0.982 178.302 177.300 0.033 0.000 1.193 125 P CA -0.029 63.088 63.100 0.029 0.000 0.770 125 P CB 0.455 32.170 31.700 0.026 0.000 0.836 126 T N 0.795 115.368 114.554 0.031 0.000 2.699 126 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 126 T C 1.554 176.275 174.700 0.036 0.000 1.036 126 T CA 1.794 63.914 62.100 0.034 0.000 1.147 126 T CB -0.369 68.514 68.868 0.026 0.000 0.862 126 T HN 0.610 nan 8.240 nan 0.000 0.446 127 E N 0.526 120.745 120.200 0.031 0.000 2.085 127 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 127 E C 2.091 178.716 176.600 0.041 0.000 0.994 127 E CA 1.105 57.525 56.400 0.032 0.000 0.801 127 E CB -0.246 29.469 29.700 0.026 0.000 0.743 127 E HN 0.537 nan 8.360 nan 0.000 0.453 128 I N 0.735 121.332 120.570 0.045 0.000 2.252 128 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 128 I C 2.344 178.506 176.117 0.075 0.000 1.102 128 I CA 0.777 62.112 61.300 0.058 0.000 1.385 128 I CB -0.182 37.852 38.000 0.056 0.000 1.064 128 I HN 0.164 nan 8.210 nan 0.000 0.414 129 L N 0.045 121.309 121.223 0.069 0.000 2.131 129 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 129 L C 2.595 179.517 176.870 0.087 0.000 1.092 129 L CA 1.116 56.004 54.840 0.080 0.000 0.759 129 L CB -0.652 41.448 42.059 0.068 0.000 0.903 129 L HN 0.258 nan 8.230 nan 0.000 0.435 130 E N 0.423 120.664 120.200 0.068 0.000 2.072 130 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 130 E C 2.064 178.701 176.600 0.062 0.000 0.985 130 E CA 0.991 57.427 56.400 0.060 0.000 0.801 130 E CB 0.035 29.761 29.700 0.043 0.000 0.750 130 E HN 0.540 nan 8.360 nan 0.000 0.452 131 E N 0.567 120.804 120.200 0.061 0.000 2.070 131 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 131 E C 1.862 178.508 176.600 0.076 0.000 1.004 131 E CA 1.026 57.459 56.400 0.055 0.000 0.805 131 E CB -0.048 29.685 29.700 0.054 0.000 0.744 131 E HN 0.157 nan 8.360 nan 0.000 0.451 132 N N 0.448 119.234 118.700 0.144 0.000 2.216 132 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 132 N C 1.661 177.311 175.510 0.233 0.000 1.017 132 N CA 1.153 54.371 53.050 0.280 0.000 0.861 132 N CB -0.327 38.388 38.487 0.381 0.000 0.986 132 N HN 0.123 nan 8.380 nan 0.000 0.428 133 A N 1.310 124.223 122.820 0.156 0.000 1.933 133 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 133 A C 2.420 180.055 177.584 0.085 0.000 1.175 133 A CA 2.455 54.567 52.037 0.124 0.000 0.628 133 A CB -0.820 18.241 19.000 0.102 0.000 0.814 133 A HN 0.413 nan 8.150 nan 0.000 0.444 134 K N 0.418 120.851 120.400 0.055 0.000 2.057 134 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 134 K C 2.021 178.621 176.600 -0.001 0.000 1.049 134 K CA 1.941 58.243 56.287 0.024 0.000 0.931 134 K CB -0.718 31.788 32.500 0.011 0.000 0.714 134 K HN 0.670 nan 8.250 nan 0.000 0.440 135 K N -0.179 120.198 120.400 -0.038 0.000 2.063 135 K HA -0.007 4.313 4.320 -0.000 0.000 0.208 135 K C 2.227 178.794 176.600 -0.054 0.000 1.048 135 K CA 1.676 57.891 56.287 -0.121 0.000 0.928 135 K CB -0.392 31.898 32.500 -0.349 0.000 0.713 135 K HN 0.401 nan 8.250 nan 0.000 0.442 136 I N 0.748 121.346 120.570 0.046 0.000 2.252 136 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 136 I C 2.390 178.543 176.117 0.060 0.000 1.102 136 I CA 1.146 62.504 61.300 0.097 0.000 1.385 136 I CB -0.191 37.908 38.000 0.165 0.000 1.064 136 I HN 0.113 nan 8.210 nan 0.000 0.414 137 R N 0.799 121.335 120.500 0.060 0.000 2.091 137 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 137 R C 2.430 178.751 176.300 0.035 0.000 1.136 137 R CA 1.571 57.706 56.100 0.058 0.000 0.959 137 R CB -0.553 29.780 30.300 0.055 0.000 0.856 137 R HN 0.373 nan 8.270 nan 0.000 0.437 138 A N 1.046 123.874 122.820 0.013 0.000 1.972 138 A HA -0.059 4.260 4.320 -0.000 0.000 0.219 138 A C 2.180 179.762 177.584 -0.004 0.000 1.169 138 A CA 1.638 53.674 52.037 -0.002 0.000 0.635 138 A CB -0.342 18.645 19.000 -0.021 0.000 0.810 138 A HN 0.397 nan 8.150 nan 0.000 0.446 139 A N -1.034 121.784 122.820 -0.003 0.000 2.218 139 A HA 0.472 4.792 4.320 -0.000 0.000 0.209 139 A C 1.049 178.632 177.584 -0.002 0.000 1.168 139 A CA -0.223 51.811 52.037 -0.006 0.000 0.804 139 A CB -0.306 18.692 19.000 -0.004 0.000 0.834 139 A HN 0.438 nan 8.150 nan 0.000 0.482 140 L N 0.000 121.227 121.223 0.006 0.000 2.949 140 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 140 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 140 L CB 0.000 42.073 42.059 0.023 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502