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 1jd2_1_G DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENKIXXXSX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.572 177.584 -0.020 0.000 1.274 6 A CA 0.000 52.065 52.037 0.046 0.000 0.836 6 A CB 0.000 19.007 19.000 0.012 0.000 0.831 7 G N -1.058 107.654 108.800 -0.148 0.000 2.740 7 G HA2 0.095 4.055 3.960 0.000 0.000 0.208 7 G HA3 0.095 4.055 3.960 0.000 0.000 0.208 7 G C 0.765 175.465 174.900 -0.333 0.000 1.148 7 G CA 1.366 46.328 45.100 -0.231 0.000 0.795 7 G HN 0.497 nan 8.290 nan 0.000 0.526 8 Y N 0.728 120.918 120.300 -0.183 0.000 2.482 8 Y HA 0.042 4.592 4.550 0.000 0.000 0.270 8 Y C 2.090 177.877 175.900 -0.189 0.000 1.152 8 Y CA -0.075 57.804 58.100 -0.368 0.000 1.292 8 Y CB 0.300 38.580 38.460 -0.300 0.000 1.070 8 Y HN 0.349 nan 8.280 nan 0.000 0.528 9 D N 0.440 120.871 120.400 0.051 0.000 2.420 9 D HA -0.185 4.455 4.640 0.000 0.000 0.233 9 D C 0.991 177.351 176.300 0.101 0.000 1.017 9 D CA 0.734 54.786 54.000 0.087 0.000 0.951 9 D CB -0.118 40.736 40.800 0.090 0.000 0.877 9 D HN 0.360 nan 8.370 nan 0.000 0.528 10 R N -1.123 119.445 120.500 0.113 0.000 2.508 10 R HA 0.210 4.551 4.340 0.000 0.000 0.300 10 R C 1.201 177.690 176.300 0.315 0.000 0.970 10 R CA -0.184 55.992 56.100 0.126 0.000 1.102 10 R CB 0.328 30.635 30.300 0.012 0.000 1.246 10 R HN 0.424 nan 8.270 nan 0.000 0.539 11 H N -0.097 119.027 119.070 0.091 0.000 2.506 11 H HA 0.187 4.743 4.556 0.000 0.000 0.289 11 H C 1.066 176.435 175.328 0.067 0.000 1.009 11 H CA 0.209 56.318 56.048 0.102 0.000 1.303 11 H CB 0.878 30.723 29.762 0.138 0.000 1.453 11 H HN 0.083 nan 8.280 nan 0.000 0.526 12 I N -0.438 120.244 120.570 0.188 0.000 3.133 12 I HA 0.296 4.466 4.170 0.000 0.000 0.311 12 I C 0.468 176.621 176.117 0.061 0.000 1.072 12 I CA -0.986 60.374 61.300 0.100 0.000 1.015 12 I CB 2.048 40.094 38.000 0.076 0.000 1.233 12 I HN -0.147 nan 8.210 nan 0.000 0.473 13 T N 2.108 116.678 114.554 0.026 0.000 4.475 13 T HA 0.425 4.775 4.350 0.000 0.000 0.254 13 T C 0.074 174.727 174.700 -0.079 0.000 1.160 13 T CA -0.451 61.642 62.100 -0.012 0.000 1.091 13 T CB -1.645 67.213 68.868 -0.018 0.000 1.377 13 T HN 0.541 nan 8.240 nan 0.000 1.057 14 I N -2.658 117.885 120.570 -0.044 0.000 3.170 14 I HA 0.789 4.959 4.170 0.000 0.000 0.312 14 I C -0.690 175.425 176.117 -0.002 0.000 1.085 14 I CA -1.955 59.282 61.300 -0.105 0.000 0.999 14 I CB 1.274 39.267 38.000 -0.011 0.000 1.233 14 I HN -0.068 nan 8.210 nan 0.000 0.467 15 F N 1.993 121.978 119.950 0.059 0.000 2.443 15 F HA 0.334 4.861 4.527 0.000 0.000 0.353 15 F C 1.089 176.937 175.800 0.080 0.000 1.101 15 F CA -0.553 57.482 58.000 0.058 0.000 1.226 15 F CB 1.076 40.101 39.000 0.042 0.000 1.140 15 F HN 0.577 nan 8.300 nan 0.000 0.557 16 S N 3.246 119.144 115.700 0.329 0.000 2.601 16 S HA 0.335 4.805 4.470 0.000 0.000 0.271 16 S C -2.007 172.692 174.600 0.164 0.000 1.305 16 S CA -1.238 57.119 58.200 0.262 0.000 1.022 16 S CB 1.373 64.820 63.200 0.411 0.000 0.940 16 S HN 0.371 nan 8.310 nan 0.000 0.525 17 P HA -0.090 nan 4.420 nan 0.000 0.224 17 P C 0.393 177.711 177.300 0.030 0.000 1.142 17 P CA 1.116 64.256 63.100 0.066 0.000 0.778 17 P CB -0.028 31.707 31.700 0.058 0.000 0.764 18 E N -1.907 118.319 120.200 0.043 0.000 2.474 18 E HA 0.273 4.623 4.350 0.000 0.000 0.194 18 E C 1.209 177.765 176.600 -0.073 0.000 1.041 18 E CA 0.554 56.951 56.400 -0.004 0.000 0.874 18 E CB -0.396 29.317 29.700 0.022 0.000 0.914 18 E HN 0.099 nan 8.360 nan 0.000 0.498 19 G N 1.221 109.958 108.800 -0.105 0.000 2.270 19 G HA2 -0.272 3.688 3.960 0.000 0.000 0.224 19 G HA3 -0.272 3.688 3.960 0.000 0.000 0.224 19 G C -0.259 174.548 174.900 -0.155 0.000 1.079 19 G CA -0.252 44.687 45.100 -0.268 0.000 0.807 19 G HN 0.101 nan 8.290 nan 0.000 0.492 20 R N -1.211 119.270 120.500 -0.031 0.000 2.807 20 R HA 0.726 5.066 4.340 0.000 0.000 0.276 20 R C -0.227 176.104 176.300 0.052 0.000 0.979 20 R CA -0.987 55.065 56.100 -0.080 0.000 0.928 20 R CB 1.501 31.594 30.300 -0.345 0.000 1.191 20 R HN 0.136 nan 8.270 nan 0.000 0.471 21 L N 3.284 124.518 121.223 0.018 0.000 2.387 21 L HA 0.309 4.649 4.340 0.000 0.000 0.259 21 L C 0.237 177.080 176.870 -0.045 0.000 1.050 21 L CA -0.391 54.491 54.840 0.070 0.000 0.922 21 L CB 0.497 42.612 42.059 0.093 0.000 1.280 21 L HN 0.720 nan 8.230 nan 0.000 0.449 22 Y N 0.185 120.403 120.300 -0.135 0.000 2.139 22 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 22 Y C 2.481 178.024 175.900 -0.594 0.000 1.179 22 Y CA 1.413 59.256 58.100 -0.428 0.000 1.161 22 Y CB 0.024 38.136 38.460 -0.580 0.000 0.970 22 Y HN 0.576 nan 8.280 nan 0.000 0.511 23 Q N -0.248 119.439 119.800 -0.187 0.000 2.197 23 Q HA -0.167 4.173 4.340 0.000 0.000 0.207 23 Q C 2.493 178.510 176.000 0.028 0.000 0.984 23 Q CA 1.492 57.239 55.803 -0.092 0.000 0.869 23 Q CB -0.725 28.017 28.738 0.006 0.000 0.906 23 Q HN 0.424 nan 8.270 nan 0.000 0.426 24 V N 1.146 121.094 119.914 0.057 0.000 2.323 24 V HA -0.228 3.892 4.120 0.000 0.000 0.244 24 V C 2.128 178.404 176.094 0.303 0.000 1.041 24 V CA 1.790 64.191 62.300 0.168 0.000 1.025 24 V CB -0.505 31.429 31.823 0.185 0.000 0.656 24 V HN 0.395 nan 8.190 nan 0.000 0.451 25 E N -0.459 119.851 120.200 0.184 0.000 2.058 25 E HA -0.246 4.104 4.350 0.000 0.000 0.194 25 E C 2.255 179.109 176.600 0.423 0.000 0.997 25 E CA 1.740 58.277 56.400 0.230 0.000 0.801 25 E CB -0.309 29.419 29.700 0.046 0.000 0.746 25 E HN 0.618 nan 8.360 nan 0.000 0.450 26 Y N 0.607 121.027 120.300 0.199 0.000 2.224 26 Y HA -0.123 4.427 4.550 0.000 0.000 0.289 26 Y C 2.471 178.461 175.900 0.150 0.000 1.146 26 Y CA 0.509 58.706 58.100 0.161 0.000 1.182 26 Y CB -1.221 37.321 38.460 0.137 0.000 0.983 26 Y HN 0.045 nan 8.280 nan 0.000 0.524 27 A N -0.140 122.871 122.820 0.318 0.000 1.877 27 A HA -0.200 4.120 4.320 0.000 0.000 0.216 27 A C 2.111 179.796 177.584 0.168 0.000 1.186 27 A CA 1.396 53.540 52.037 0.179 0.000 0.620 27 A CB -1.446 17.611 19.000 0.096 0.000 0.822 27 A HN 0.337 nan 8.150 nan 0.000 0.443 28 F N -0.024 119.985 119.950 0.099 0.000 2.184 28 F HA -0.235 4.292 4.527 0.000 0.000 0.301 28 F C 2.255 178.091 175.800 0.060 0.000 1.076 28 F CA 1.986 60.027 58.000 0.069 0.000 1.295 28 F CB -0.029 39.005 39.000 0.058 0.000 1.026 28 F HN 0.082 nan 8.300 nan 0.000 0.494 29 K N -0.131 120.427 120.400 0.263 0.000 2.167 29 K HA 0.079 4.399 4.320 0.000 0.000 0.203 29 K C 2.137 178.796 176.600 0.099 0.000 1.052 29 K CA 0.897 57.274 56.287 0.152 0.000 0.956 29 K CB -0.705 31.863 32.500 0.113 0.000 0.735 29 K HN 0.140 nan 8.250 nan 0.000 0.451 30 A N 0.471 123.350 122.820 0.099 0.000 1.972 30 A HA -0.163 4.157 4.320 0.000 0.000 0.219 30 A C 2.066 179.678 177.584 0.047 0.000 1.169 30 A CA 2.186 54.261 52.037 0.063 0.000 0.635 30 A CB -1.263 17.774 19.000 0.063 0.000 0.810 30 A HN 0.486 nan 8.150 nan 0.000 0.446 31 T N -2.119 112.463 114.554 0.046 0.000 2.946 31 T HA -0.121 4.229 4.350 0.000 0.000 0.271 31 T C 1.204 175.915 174.700 0.017 0.000 1.104 31 T CA 1.563 63.678 62.100 0.025 0.000 1.114 31 T CB -0.475 68.398 68.868 0.008 0.000 0.867 31 T HN 0.431 nan 8.240 nan 0.000 0.513 32 N N 0.804 119.520 118.700 0.027 0.000 2.236 32 N HA 0.056 4.796 4.740 0.000 0.000 0.196 32 N C 1.207 176.716 175.510 -0.001 0.000 1.114 32 N CA 0.027 53.081 53.050 0.008 0.000 0.859 32 N CB -0.066 38.433 38.487 0.020 0.000 0.982 32 N HN 0.614 nan 8.380 nan 0.000 0.493 33 Q N 1.389 121.195 119.800 0.010 0.000 2.442 33 Q HA -0.053 4.287 4.340 0.000 0.000 0.185 33 Q C -0.353 175.646 176.000 -0.002 0.000 0.869 33 Q CA 0.671 56.480 55.803 0.010 0.000 1.064 33 Q CB -0.759 27.993 28.738 0.023 0.000 1.087 33 Q HN 0.276 nan 8.270 nan 0.000 0.532 34 N N -0.134 118.529 118.700 -0.061 0.000 3.596 34 N HA 0.041 4.781 4.740 0.000 0.000 0.135 34 N C -1.628 173.839 175.510 -0.071 0.000 0.982 34 N CA -0.214 52.807 53.050 -0.049 0.000 2.806 34 N CB 0.284 38.755 38.487 -0.028 0.000 1.378 34 N HN 0.028 nan 8.380 nan 0.000 0.776 35 I N 1.147 121.650 120.570 -0.111 0.000 2.498 35 I HA 0.436 4.606 4.170 0.000 0.000 0.290 35 I C -0.119 175.934 176.117 -0.107 0.000 1.032 35 I CA -0.566 60.652 61.300 -0.137 0.000 1.073 35 I CB 1.412 39.255 38.000 -0.262 0.000 1.251 35 I HN 0.151 nan 8.210 nan 0.000 0.426 36 N N 3.531 122.186 118.700 -0.074 0.000 2.485 36 N HA 0.734 5.474 4.740 0.000 0.000 0.280 36 N C -0.481 174.986 175.510 -0.071 0.000 1.205 36 N CA -0.303 52.715 53.050 -0.054 0.000 0.959 36 N CB 2.426 40.904 38.487 -0.015 0.000 1.206 36 N HN 0.748 nan 8.380 nan 0.000 0.545 37 S N -0.633 115.031 115.700 -0.060 0.000 2.611 37 S HA 0.642 5.112 4.470 0.000 0.000 0.270 37 S C -1.362 173.207 174.600 -0.052 0.000 1.131 37 S CA -0.911 57.250 58.200 -0.065 0.000 0.826 37 S CB 1.240 64.395 63.200 -0.075 0.000 1.095 37 S HN 0.533 nan 8.310 nan 0.000 0.461 38 L N -2.070 119.127 121.223 -0.043 0.000 2.765 38 L HA 1.135 5.475 4.340 0.000 0.000 0.263 38 L C -0.926 175.930 176.870 -0.023 0.000 1.068 38 L CA -0.743 54.075 54.840 -0.036 0.000 0.903 38 L CB 1.006 43.059 42.059 -0.010 0.000 1.512 38 L HN 1.627 nan 8.230 nan 0.000 0.404 39 A N 0.150 122.959 122.820 -0.019 0.000 2.594 39 A HA 0.961 5.281 4.320 0.000 0.000 0.295 39 A C -1.144 176.447 177.584 0.012 0.000 1.071 39 A CA -0.086 51.952 52.037 0.002 0.000 0.685 39 A CB 1.822 20.824 19.000 0.003 0.000 1.285 39 A HN 2.047 nan 8.150 nan 0.000 0.405 40 V N -1.427 118.500 119.914 0.021 0.000 3.147 40 V HA 0.758 4.879 4.120 0.000 0.000 0.306 40 V C -0.749 175.342 176.094 -0.004 0.000 1.209 40 V CA -1.233 61.069 62.300 0.003 0.000 1.023 40 V CB 1.776 33.596 31.823 -0.005 0.000 1.059 40 V HN 0.980 nan 8.190 nan 0.000 0.435 41 R N 1.107 121.592 120.500 -0.026 0.000 2.474 41 R HA 0.775 5.115 4.340 0.000 0.000 0.295 41 R C 0.399 176.670 176.300 -0.049 0.000 0.980 41 R CA -0.088 56.003 56.100 -0.014 0.000 0.934 41 R CB 2.030 32.331 30.300 0.003 0.000 1.101 41 R HN 1.091 nan 8.270 nan 0.000 0.469 42 G N 0.787 109.579 108.800 -0.014 0.000 2.782 42 G HA2 0.101 4.061 3.960 0.000 0.000 0.201 42 G HA3 0.101 4.061 3.960 0.000 0.000 0.201 42 G C 0.190 175.089 174.900 -0.002 0.000 1.374 42 G CA -0.367 44.723 45.100 -0.017 0.000 1.039 42 G HN 0.512 nan 8.290 nan 0.000 0.576 43 K N -0.806 119.602 120.400 0.015 0.000 2.067 43 K HA 0.028 4.348 4.320 0.000 0.000 0.203 43 K C -0.001 176.623 176.600 0.040 0.000 1.048 43 K CA 1.481 57.780 56.287 0.020 0.000 0.954 43 K CB 0.204 32.717 32.500 0.021 0.000 0.737 43 K HN 0.509 nan 8.250 nan 0.000 0.444 44 D N -0.054 120.382 120.400 0.061 0.000 2.945 44 D HA 0.160 4.800 4.640 0.000 0.000 0.340 44 D C -0.577 175.780 176.300 0.095 0.000 1.240 44 D CA -0.727 53.318 54.000 0.074 0.000 0.749 44 D CB -0.473 40.373 40.800 0.077 0.000 1.217 44 D HN 0.274 nan 8.370 nan 0.000 0.514 45 C N -1.875 117.476 119.300 0.084 0.000 3.211 45 C HA 0.913 5.373 4.460 0.000 0.000 0.350 45 C C -1.394 173.634 174.990 0.064 0.000 1.413 45 C CA -0.531 58.538 59.018 0.084 0.000 1.203 45 C CB 1.482 29.299 27.740 0.129 0.000 1.506 45 C HN 0.261 nan 8.230 nan 0.000 0.448 46 T N 0.856 115.440 114.554 0.050 0.000 3.193 46 T HA 0.642 4.992 4.350 0.000 0.000 0.332 46 T C -1.132 173.582 174.700 0.023 0.000 1.208 46 T CA -0.353 61.776 62.100 0.048 0.000 1.080 46 T CB 1.570 70.483 68.868 0.076 0.000 1.180 46 T HN 1.126 nan 8.240 nan 0.000 0.469 47 V N 2.937 122.865 119.914 0.023 0.000 2.823 47 V HA 0.921 5.041 4.120 0.000 0.000 0.312 47 V C -0.324 175.778 176.094 0.012 0.000 1.072 47 V CA -0.923 61.377 62.300 -0.001 0.000 0.937 47 V CB 1.948 33.784 31.823 0.022 0.000 1.013 47 V HN 0.860 nan 8.190 nan 0.000 0.430 48 V N 1.644 121.554 119.914 -0.006 0.000 2.925 48 V HA 0.877 4.997 4.120 0.000 0.000 0.311 48 V C -1.243 174.834 176.094 -0.029 0.000 1.104 48 V CA -0.683 61.616 62.300 -0.001 0.000 0.954 48 V CB 1.958 33.794 31.823 0.021 0.000 1.022 48 V HN 0.662 nan 8.190 nan 0.000 0.427 49 I N 2.570 123.119 120.570 -0.035 0.000 2.769 49 I HA 0.872 5.042 4.170 0.000 0.000 0.298 49 I C -0.122 175.946 176.117 -0.081 0.000 1.128 49 I CA -0.142 61.118 61.300 -0.066 0.000 1.031 49 I CB 2.233 40.193 38.000 -0.068 0.000 1.235 49 I HN 0.989 nan 8.210 nan 0.000 0.423 50 S N 2.852 118.484 115.700 -0.113 0.000 2.550 50 S HA 0.542 5.012 4.470 0.000 0.000 0.270 50 S C -1.459 173.040 174.600 -0.168 0.000 1.145 50 S CA -0.702 57.425 58.200 -0.121 0.000 0.852 50 S CB 1.360 64.504 63.200 -0.092 0.000 1.119 50 S HN 0.552 nan 8.310 nan 0.000 0.465 51 Q N 1.891 121.589 119.800 -0.170 0.000 2.327 51 Q HA 0.335 4.675 4.340 0.000 0.000 0.254 51 Q C -0.674 175.246 176.000 -0.133 0.000 0.952 51 Q CA -0.078 55.615 55.803 -0.184 0.000 0.884 51 Q CB 0.952 29.624 28.738 -0.111 0.000 1.224 51 Q HN 0.465 nan 8.270 nan 0.000 0.422 52 K N 2.688 123.023 120.400 -0.109 0.000 2.425 52 K HA 0.280 4.600 4.320 0.000 0.000 0.259 52 K C -1.243 175.342 176.600 -0.024 0.000 0.978 52 K CA -0.379 55.877 56.287 -0.052 0.000 0.883 52 K CB 0.623 33.096 32.500 -0.044 0.000 1.110 52 K HN 0.338 nan 8.250 nan 0.000 0.436 53 K N 3.187 123.580 120.400 -0.013 0.000 2.394 53 K HA 0.329 4.649 4.320 0.000 0.000 0.260 53 K C -1.169 175.445 176.600 0.023 0.000 0.967 53 K CA -0.842 55.449 56.287 0.006 0.000 0.855 53 K CB 2.223 34.721 32.500 -0.004 0.000 1.101 53 K HN 0.225 nan 8.250 nan 0.000 0.433 54 V N 5.540 125.469 119.914 0.026 0.000 2.266 54 V HA 0.126 4.246 4.120 0.000 0.000 0.271 54 V C -1.108 175.002 176.094 0.026 0.000 1.032 54 V CA -1.132 61.186 62.300 0.031 0.000 0.806 54 V CB 0.596 32.435 31.823 0.027 0.000 1.052 54 V HN 0.792 nan 8.190 nan 0.000 0.449 55 P HA -0.066 nan 4.420 nan 0.000 0.210 55 P C 0.433 177.744 177.300 0.019 0.000 1.191 55 P CA 0.584 63.696 63.100 0.021 0.000 0.917 55 P CB 0.200 31.912 31.700 0.020 0.000 0.778 56 D N 0.729 121.141 120.400 0.020 0.000 2.520 56 D HA -0.046 4.594 4.640 0.000 0.000 0.243 56 D C 0.962 177.272 176.300 0.017 0.000 1.160 56 D CA 0.368 54.379 54.000 0.018 0.000 0.877 56 D CB 0.598 41.410 40.800 0.019 0.000 1.150 56 D HN 0.083 nan 8.370 nan 0.000 0.494 57 K N 3.116 123.525 120.400 0.014 0.000 2.525 57 K HA 0.036 4.356 4.320 0.000 0.000 0.192 57 K C 1.095 177.703 176.600 0.013 0.000 1.029 57 K CA 0.226 56.521 56.287 0.014 0.000 1.029 57 K CB 0.346 32.853 32.500 0.012 0.000 0.814 57 K HN 0.454 nan 8.250 nan 0.000 0.503 58 L N 1.446 122.677 121.223 0.013 0.000 2.685 58 L HA 0.197 4.537 4.340 0.000 0.000 0.233 58 L C -0.064 176.814 176.870 0.013 0.000 1.173 58 L CA -0.039 54.808 54.840 0.012 0.000 0.961 58 L CB 0.043 42.109 42.059 0.011 0.000 1.217 58 L HN 0.061 nan 8.230 nan 0.000 0.478 59 L N -0.279 120.953 121.223 0.015 0.000 2.317 59 L HA 0.294 4.634 4.340 0.000 0.000 0.281 59 L C 0.005 176.883 176.870 0.014 0.000 1.024 59 L CA -0.672 54.178 54.840 0.015 0.000 0.810 59 L CB 1.712 43.783 42.059 0.020 0.000 1.240 59 L HN -0.124 nan 8.230 nan 0.000 0.427 60 D N 4.524 124.932 120.400 0.012 0.000 2.416 60 D HA 0.114 4.754 4.640 0.000 0.000 0.240 60 D C -1.594 174.712 176.300 0.011 0.000 1.250 60 D CA -1.931 52.075 54.000 0.011 0.000 0.967 60 D CB 1.116 41.922 40.800 0.010 0.000 1.059 60 D HN 0.189 nan 8.370 nan 0.000 0.512 61 P HA -0.216 nan 4.420 nan 0.000 0.218 61 P C 1.122 178.427 177.300 0.007 0.000 1.152 61 P CA 1.663 64.770 63.100 0.012 0.000 0.857 61 P CB -0.098 31.609 31.700 0.012 0.000 0.787 62 T N -4.633 109.925 114.554 0.007 0.000 3.077 62 T HA -0.102 4.248 4.350 0.000 0.000 0.269 62 T C 1.402 176.103 174.700 0.001 0.000 1.146 62 T CA 1.564 63.667 62.100 0.005 0.000 1.091 62 T CB -1.308 67.565 68.868 0.009 0.000 0.892 62 T HN 0.283 nan 8.240 nan 0.000 0.533 63 T N -1.381 113.173 114.554 0.000 0.000 3.054 63 T HA 0.365 4.715 4.350 0.000 0.000 0.255 63 T C 0.288 174.975 174.700 -0.021 0.000 1.035 63 T CA -0.476 61.621 62.100 -0.006 0.000 0.941 63 T CB -0.089 68.780 68.868 0.001 0.000 1.026 63 T HN 0.170 nan 8.240 nan 0.000 0.533 64 V N 2.414 122.319 119.914 -0.014 0.000 2.334 64 V HA 0.676 4.796 4.120 0.000 0.000 0.267 64 V C -0.094 175.988 176.094 -0.020 0.000 1.040 64 V CA -0.210 62.086 62.300 -0.007 0.000 0.866 64 V CB 0.483 32.330 31.823 0.040 0.000 1.019 64 V HN 0.557 nan 8.190 nan 0.000 0.468 65 S N 4.154 119.789 115.700 -0.108 0.000 2.537 65 S HA 0.634 5.104 4.470 0.000 0.000 0.270 65 S C -1.066 173.322 174.600 -0.355 0.000 1.142 65 S CA -0.390 57.721 58.200 -0.149 0.000 0.870 65 S CB 1.384 64.447 63.200 -0.227 0.000 1.112 65 S HN 0.494 nan 8.310 nan 0.000 0.466 66 Y N 2.456 122.554 120.300 -0.337 0.000 2.715 66 Y HA 0.538 5.088 4.550 0.000 0.000 0.255 66 Y C -0.055 175.577 175.900 -0.447 0.000 1.139 66 Y CA -0.288 57.608 58.100 -0.341 0.000 1.151 66 Y CB 0.645 39.032 38.460 -0.122 0.000 1.201 66 Y HN 0.443 nan 8.280 nan 0.000 0.556 67 I N 0.888 121.144 120.570 -0.523 0.000 2.465 67 I HA 0.359 4.529 4.170 0.000 0.000 0.291 67 I C -1.200 174.598 176.117 -0.533 0.000 1.014 67 I CA -0.642 60.464 61.300 -0.323 0.000 1.093 67 I CB 1.680 39.622 38.000 -0.097 0.000 1.267 67 I HN -0.112 nan 8.210 nan 0.000 0.431 68 F N 3.840 123.844 119.950 0.090 0.000 2.576 68 F HA 0.408 4.935 4.527 0.000 0.000 0.313 68 F C -0.164 175.646 175.800 0.016 0.000 1.078 68 F CA -0.758 57.279 58.000 0.062 0.000 0.921 68 F CB 1.567 40.581 39.000 0.022 0.000 1.232 68 F HN 0.270 nan 8.300 nan 0.000 0.459 69 C N 4.114 123.567 119.300 0.254 0.000 2.285 69 C HA 0.409 4.869 4.460 0.000 0.000 0.335 69 C C 1.513 176.503 174.990 -0.000 0.000 1.267 69 C CA -0.541 58.509 59.018 0.053 0.000 1.762 69 C CB -0.442 27.457 27.740 0.264 0.000 2.365 69 C HN 0.638 nan 8.230 nan 0.000 0.527 70 I N 2.288 122.778 120.570 -0.133 0.000 2.512 70 I HA 0.062 4.232 4.170 0.000 0.000 0.247 70 I C 1.429 177.500 176.117 -0.075 0.000 1.094 70 I CA 1.204 62.454 61.300 -0.084 0.000 1.427 70 I CB -0.951 36.983 38.000 -0.110 0.000 1.149 70 I HN 0.761 nan 8.210 nan 0.000 0.438 71 S N -0.326 115.313 115.700 -0.103 0.000 2.661 71 S HA 0.437 4.907 4.470 0.000 0.000 0.285 71 S C 0.618 175.211 174.600 -0.012 0.000 1.138 71 S CA -0.654 57.517 58.200 -0.049 0.000 0.855 71 S CB 2.525 65.685 63.200 -0.067 0.000 1.136 71 S HN 0.079 nan 8.310 nan 0.000 0.484 72 R N 0.736 121.254 120.500 0.031 0.000 2.185 72 R HA -0.107 4.233 4.340 0.000 0.000 0.247 72 R C 1.698 178.054 176.300 0.094 0.000 1.159 72 R CA 2.899 59.044 56.100 0.075 0.000 0.988 72 R CB -1.277 29.060 30.300 0.061 0.000 0.871 72 R HN 0.901 nan 8.270 nan 0.000 0.458 73 T N -3.600 110.976 114.554 0.037 0.000 2.978 73 T HA 0.359 4.709 4.350 0.000 0.000 0.248 73 T C 0.876 175.559 174.700 -0.029 0.000 1.018 73 T CA -0.265 61.861 62.100 0.044 0.000 1.026 73 T CB 0.229 69.111 68.868 0.022 0.000 1.032 73 T HN 0.029 nan 8.240 nan 0.000 0.485 74 I N 2.200 122.689 120.570 -0.136 0.000 2.353 74 I HA 0.612 4.783 4.170 0.000 0.000 0.293 74 I C 0.328 176.143 176.117 -0.503 0.000 0.992 74 I CA -0.874 60.292 61.300 -0.224 0.000 1.268 74 I CB 1.535 39.419 38.000 -0.193 0.000 1.387 74 I HN 0.308 nan 8.210 nan 0.000 0.478 75 G N 6.562 115.006 108.800 -0.593 0.000 2.542 75 G HA2 0.703 4.663 3.960 0.000 0.000 0.311 75 G HA3 0.703 4.663 3.960 0.000 0.000 0.311 75 G C -1.252 173.547 174.900 -0.168 0.000 1.298 75 G CA -0.583 43.943 45.100 -0.956 0.000 0.973 75 G HN 0.545 nan 8.290 nan 0.000 0.487 76 M N 2.525 122.115 119.600 -0.016 0.000 2.446 76 M HA 0.710 5.190 4.480 0.000 0.000 0.294 76 M C -1.781 174.574 176.300 0.092 0.000 1.158 76 M CA -0.952 54.406 55.300 0.097 0.000 0.899 76 M CB 2.476 35.227 32.600 0.251 0.000 1.687 76 M HN 0.514 nan 8.290 nan 0.000 0.455 77 V N 5.028 124.940 119.914 -0.003 0.000 2.680 77 V HA 0.792 4.912 4.120 0.000 0.000 0.309 77 V C -1.510 174.587 176.094 0.005 0.000 1.052 77 V CA -0.400 61.912 62.300 0.019 0.000 0.908 77 V CB 2.222 34.042 31.823 -0.004 0.000 1.001 77 V HN 0.748 nan 8.190 nan 0.000 0.431 78 V N 5.613 125.584 119.914 0.095 0.000 2.540 78 V HA 0.519 4.639 4.120 0.000 0.000 0.302 78 V C -0.422 175.741 176.094 0.115 0.000 1.035 78 V CA -0.729 61.648 62.300 0.128 0.000 0.873 78 V CB 1.895 33.886 31.823 0.280 0.000 0.992 78 V HN 0.968 nan 8.190 nan 0.000 0.428 79 N N 3.156 121.879 118.700 0.038 0.000 2.558 79 N HA 0.753 5.493 4.740 0.000 0.000 0.242 79 N C 0.112 175.638 175.510 0.026 0.000 0.979 79 N CA 0.001 53.042 53.050 -0.014 0.000 0.931 79 N CB 1.703 40.165 38.487 -0.042 0.000 1.122 79 N HN 1.106 nan 8.380 nan 0.000 0.508 80 G N 1.718 110.559 108.800 0.067 0.000 2.320 80 G HA2 0.160 4.120 3.960 0.000 0.000 0.297 80 G HA3 0.160 4.120 3.960 0.000 0.000 0.297 80 G C -3.196 171.821 174.900 0.194 0.000 1.344 80 G CA -0.857 44.299 45.100 0.093 0.000 0.851 80 G HN 0.163 nan 8.290 nan 0.000 0.567 81 P HA 0.261 nan 4.420 nan 0.000 0.270 81 P C 0.936 178.362 177.300 0.209 0.000 1.227 81 P CA -0.455 62.748 63.100 0.172 0.000 0.788 81 P CB 0.784 32.539 31.700 0.091 0.000 0.926 82 I N 3.272 123.934 120.570 0.153 0.000 2.277 82 I HA -0.025 4.146 4.170 0.000 0.000 0.243 82 I C -0.973 175.150 176.117 0.010 0.000 1.094 82 I CA 0.817 62.123 61.300 0.009 0.000 1.393 82 I CB -1.558 36.365 38.000 -0.130 0.000 1.078 82 I HN 0.370 nan 8.210 nan 0.000 0.417 83 P HA -0.205 nan 4.420 nan 0.000 0.216 83 P C 0.864 178.160 177.300 -0.007 0.000 1.153 83 P CA 1.920 65.018 63.100 -0.002 0.000 0.858 83 P CB -0.179 31.521 31.700 -0.000 0.000 0.789 84 D N -0.630 119.777 120.400 0.011 0.000 2.264 84 D HA -0.013 4.627 4.640 0.000 0.000 0.208 84 D C 2.112 178.419 176.300 0.012 0.000 0.966 84 D CA 1.154 55.156 54.000 0.005 0.000 0.864 84 D CB -0.530 40.280 40.800 0.016 0.000 0.933 84 D HN 0.152 nan 8.370 nan 0.000 0.499 85 A N 0.630 123.474 122.820 0.039 0.000 1.840 85 A HA -0.107 4.213 4.320 0.000 0.000 0.214 85 A C 2.119 179.655 177.584 -0.079 0.000 1.198 85 A CA 0.932 53.008 52.037 0.065 0.000 0.608 85 A CB -0.341 18.775 19.000 0.192 0.000 0.839 85 A HN 0.059 nan 8.150 nan 0.000 0.443 86 R N -0.253 120.185 120.500 -0.104 0.000 2.117 86 R HA -0.204 4.136 4.340 0.000 0.000 0.243 86 R C 2.192 178.358 176.300 -0.224 0.000 1.143 86 R CA 1.686 57.628 56.100 -0.263 0.000 0.968 86 R CB -0.600 29.626 30.300 -0.124 0.000 0.863 86 R HN 0.791 nan 8.270 nan 0.000 0.444 87 N N 0.477 119.106 118.700 -0.120 0.000 2.007 87 N HA -0.252 4.489 4.740 0.000 0.000 0.197 87 N C 1.801 177.255 175.510 -0.093 0.000 1.050 87 N CA 1.994 54.990 53.050 -0.089 0.000 0.856 87 N CB -0.198 38.254 38.487 -0.059 0.000 1.050 87 N HN 0.237 nan 8.380 nan 0.000 0.423 88 A N 0.322 123.103 122.820 -0.066 0.000 1.958 88 A HA -0.171 4.149 4.320 0.000 0.000 0.221 88 A C 2.342 179.873 177.584 -0.088 0.000 1.178 88 A CA 2.211 54.230 52.037 -0.030 0.000 0.642 88 A CB -1.445 17.567 19.000 0.019 0.000 0.816 88 A HN 0.600 nan 8.150 nan 0.000 0.453 89 A N -0.497 122.177 122.820 -0.243 0.000 1.841 89 A HA -0.074 4.246 4.320 0.000 0.000 0.216 89 A C 2.101 179.551 177.584 -0.223 0.000 1.199 89 A CA 1.839 53.653 52.037 -0.371 0.000 0.621 89 A CB -0.933 17.527 19.000 -0.901 0.000 0.835 89 A HN 0.708 nan 8.150 nan 0.000 0.445 90 L N -0.304 120.795 121.223 -0.208 0.000 1.991 90 L HA -0.254 4.086 4.340 0.000 0.000 0.221 90 L C 2.515 179.331 176.870 -0.090 0.000 1.079 90 L CA 2.815 57.578 54.840 -0.128 0.000 0.778 90 L CB -0.739 41.257 42.059 -0.104 0.000 0.893 90 L HN 0.492 nan 8.230 nan 0.000 0.437 91 R N -0.424 120.032 120.500 -0.073 0.000 2.096 91 R HA -0.090 4.250 4.340 0.000 0.000 0.235 91 R C 2.108 178.368 176.300 -0.067 0.000 1.127 91 R CA 1.611 57.681 56.100 -0.050 0.000 0.968 91 R CB -0.829 29.458 30.300 -0.021 0.000 0.861 91 R HN 0.519 nan 8.270 nan 0.000 0.440 92 A N 0.840 123.615 122.820 -0.076 0.000 1.865 92 A HA -0.209 4.111 4.320 0.000 0.000 0.217 92 A C 1.965 179.479 177.584 -0.117 0.000 1.191 92 A CA 1.955 53.926 52.037 -0.110 0.000 0.623 92 A CB -0.494 18.465 19.000 -0.067 0.000 0.826 92 A HN 0.424 nan 8.150 nan 0.000 0.444 93 K N -0.192 120.152 120.400 -0.094 0.000 2.020 93 K HA -0.136 4.184 4.320 0.000 0.000 0.212 93 K C 2.347 178.912 176.600 -0.058 0.000 1.050 93 K CA 1.377 57.618 56.287 -0.075 0.000 0.929 93 K CB -0.475 31.986 32.500 -0.065 0.000 0.714 93 K HN 0.435 nan 8.250 nan 0.000 0.443 94 A N 1.943 124.731 122.820 -0.054 0.000 1.892 94 A HA -0.232 4.088 4.320 0.000 0.000 0.218 94 A C 2.045 179.613 177.584 -0.027 0.000 1.188 94 A CA 1.685 53.699 52.037 -0.038 0.000 0.631 94 A CB -0.406 18.571 19.000 -0.038 0.000 0.822 94 A HN 0.235 nan 8.150 nan 0.000 0.447 95 E N -0.333 119.841 120.200 -0.044 0.000 2.153 95 E HA -0.111 4.239 4.350 0.000 0.000 0.194 95 E C 2.275 178.863 176.600 -0.020 0.000 0.988 95 E CA 1.086 57.465 56.400 -0.036 0.000 0.811 95 E CB -0.412 29.234 29.700 -0.090 0.000 0.746 95 E HN 0.612 nan 8.360 nan 0.000 0.466 96 A N 1.263 124.047 122.820 -0.060 0.000 1.929 96 A HA 0.019 4.339 4.320 0.000 0.000 0.216 96 A C 2.365 179.976 177.584 0.046 0.000 1.176 96 A CA 1.586 53.592 52.037 -0.052 0.000 0.628 96 A CB -0.311 18.627 19.000 -0.102 0.000 0.816 96 A HN 0.257 nan 8.150 nan 0.000 0.444 97 A N -0.072 122.770 122.820 0.037 0.000 1.840 97 A HA -0.117 4.203 4.320 0.000 0.000 0.214 97 A C 1.992 179.645 177.584 0.115 0.000 1.198 97 A CA 1.713 53.788 52.037 0.063 0.000 0.608 97 A CB -0.685 18.329 19.000 0.024 0.000 0.839 97 A HN 0.624 nan 8.150 nan 0.000 0.443 98 E N -0.966 119.289 120.200 0.092 0.000 2.065 98 E HA -0.279 4.071 4.350 0.000 0.000 0.201 98 E C 1.774 178.516 176.600 0.236 0.000 1.016 98 E CA 1.819 58.292 56.400 0.122 0.000 0.818 98 E CB -0.398 29.352 29.700 0.082 0.000 0.749 98 E HN 0.542 nan 8.360 nan 0.000 0.453 99 F N 1.140 121.157 119.950 0.111 0.000 2.087 99 F HA -0.282 4.245 4.527 0.000 0.000 0.299 99 F C 2.556 178.481 175.800 0.209 0.000 1.100 99 F CA 2.285 60.389 58.000 0.174 0.000 1.226 99 F CB -0.186 38.765 39.000 -0.083 0.000 0.983 99 F HN -0.023 nan 8.300 nan 0.000 0.479 100 R N -0.561 120.066 120.500 0.213 0.000 2.066 100 R HA -0.222 4.118 4.340 0.000 0.000 0.232 100 R C 2.244 178.583 176.300 0.064 0.000 1.131 100 R CA 2.106 58.270 56.100 0.106 0.000 0.955 100 R CB -1.463 28.916 30.300 0.130 0.000 0.851 100 R HN 0.529 nan 8.270 nan 0.000 0.432 101 Y N 1.052 121.340 120.300 -0.019 0.000 2.097 101 Y HA -0.215 4.336 4.550 0.000 0.000 0.282 101 Y C 1.673 177.493 175.900 -0.132 0.000 1.152 101 Y CA 2.217 60.285 58.100 -0.055 0.000 1.136 101 Y CB -0.059 38.375 38.460 -0.043 0.000 0.975 101 Y HN 0.029 nan 8.280 nan 0.000 0.498 102 K N -1.080 119.337 120.400 0.028 0.000 2.057 102 K HA -0.162 4.158 4.320 0.000 0.000 0.206 102 K C 1.482 177.656 176.600 -0.709 0.000 1.050 102 K CA 1.954 58.016 56.287 -0.376 0.000 0.935 102 K CB -0.307 31.899 32.500 -0.489 0.000 0.715 102 K HN 0.430 nan 8.250 nan 0.000 0.439 103 Y N -1.326 118.795 120.300 -0.299 0.000 2.458 103 Y HA 0.203 4.753 4.550 0.000 0.000 0.254 103 Y C 1.615 177.483 175.900 -0.054 0.000 1.120 103 Y CA 0.182 58.117 58.100 -0.274 0.000 1.282 103 Y CB 1.098 39.194 38.460 -0.608 0.000 1.109 103 Y HN 0.248 nan 8.280 nan 0.000 0.526 104 G N 0.009 108.832 108.800 0.037 0.000 2.317 104 G HA2 -0.308 3.652 3.960 0.000 0.000 0.227 104 G HA3 -0.308 3.652 3.960 0.000 0.000 0.227 104 G C 0.131 175.169 174.900 0.230 0.000 1.042 104 G CA 0.241 45.398 45.100 0.095 0.000 0.623 104 G HN 0.532 nan 8.290 nan 0.000 0.509 105 Y N 0.126 120.435 120.300 0.015 0.000 2.650 105 Y HA 0.776 5.326 4.550 0.000 0.000 0.331 105 Y C -0.158 175.858 175.900 0.193 0.000 1.082 105 Y CA -1.425 56.728 58.100 0.088 0.000 1.171 105 Y CB 1.001 39.520 38.460 0.098 0.000 1.326 105 Y HN 0.028 nan 8.280 nan 0.000 0.513 106 D N 2.002 122.492 120.400 0.151 0.000 2.382 106 D HA 0.077 4.717 4.640 0.000 0.000 0.245 106 D C -0.513 175.725 176.300 -0.104 0.000 1.120 106 D CA 0.001 54.028 54.000 0.045 0.000 0.890 106 D CB 1.454 42.281 40.800 0.045 0.000 1.201 106 D HN 0.603 nan 8.370 nan 0.000 0.433 107 M N 3.097 122.594 119.600 -0.172 0.000 2.268 107 M HA 0.133 4.613 4.480 0.000 0.000 0.349 107 M C -2.436 173.536 176.300 -0.547 0.000 1.485 107 M CA -0.608 54.249 55.300 -0.737 0.000 1.094 107 M CB 0.695 32.828 32.600 -0.778 0.000 1.843 107 M HN -0.013 nan 8.290 nan 0.000 0.460 108 P HA 0.060 nan 4.420 nan 0.000 0.272 108 P C -0.002 177.049 177.300 -0.415 0.000 1.223 108 P CA -0.477 62.408 63.100 -0.358 0.000 0.784 108 P CB 0.792 32.316 31.700 -0.293 0.000 0.923 109 C N 2.101 121.215 119.300 -0.310 0.000 2.432 109 C HA -0.137 4.323 4.460 0.000 0.000 0.277 109 C C 2.264 176.991 174.990 -0.438 0.000 1.249 109 C CA 1.718 60.556 59.018 -0.299 0.000 1.725 109 C CB -1.574 26.097 27.740 -0.115 0.000 2.028 109 C HN 0.711 nan 8.230 nan 0.000 0.477 110 D N 0.447 120.465 120.400 -0.636 0.000 2.178 110 D HA -0.116 4.524 4.640 0.000 0.000 0.201 110 D C 2.048 178.045 176.300 -0.506 0.000 0.980 110 D CA 1.609 55.071 54.000 -0.897 0.000 0.842 110 D CB -0.751 39.418 40.800 -1.052 0.000 0.948 110 D HN 0.429 nan 8.370 nan 0.000 0.472 111 V N 0.952 120.581 119.914 -0.474 0.000 2.283 111 V HA -0.191 3.930 4.120 0.000 0.000 0.243 111 V C 2.656 178.433 176.094 -0.529 0.000 1.039 111 V CA 1.167 63.181 62.300 -0.477 0.000 1.016 111 V CB -0.708 30.781 31.823 -0.556 0.000 0.650 111 V HN 0.146 nan 8.190 nan 0.000 0.449 112 L N 1.144 122.012 121.223 -0.592 0.000 2.051 112 L HA -0.191 4.149 4.340 0.000 0.000 0.214 112 L C 2.398 178.907 176.870 -0.602 0.000 1.076 112 L CA 2.442 56.908 54.840 -0.624 0.000 0.758 112 L CB -1.149 40.475 42.059 -0.725 0.000 0.890 112 L HN 0.250 nan 8.230 nan 0.000 0.433 113 A N -0.333 122.180 122.820 -0.512 0.000 1.841 113 A HA -0.310 4.010 4.320 0.000 0.000 0.216 113 A C 2.450 179.797 177.584 -0.395 0.000 1.199 113 A CA 2.197 54.093 52.037 -0.236 0.000 0.621 113 A CB -0.844 18.239 19.000 0.139 0.000 0.835 113 A HN 0.526 nan 8.150 nan 0.000 0.445 114 K N -0.663 119.316 120.400 -0.703 0.000 2.059 114 K HA -0.308 4.012 4.320 0.000 0.000 0.212 114 K C 2.274 178.602 176.600 -0.453 0.000 1.050 114 K CA 2.201 57.977 56.287 -0.853 0.000 0.927 114 K CB -0.194 31.866 32.500 -0.733 0.000 0.714 114 K HN 0.323 nan 8.250 nan 0.000 0.447 115 R N 0.353 120.633 120.500 -0.367 0.000 2.080 115 R HA -0.089 4.251 4.340 0.000 0.000 0.236 115 R C 2.246 178.418 176.300 -0.214 0.000 1.137 115 R CA 2.051 57.994 56.100 -0.260 0.000 0.943 115 R CB -0.381 29.770 30.300 -0.248 0.000 0.846 115 R HN 0.242 nan 8.270 nan 0.000 0.431 116 M N 0.223 119.699 119.600 -0.206 0.000 2.108 116 M HA -0.084 4.396 4.480 0.000 0.000 0.261 116 M C 2.283 178.532 176.300 -0.085 0.000 1.066 116 M CA 1.964 57.205 55.300 -0.099 0.000 1.107 116 M CB -1.372 31.240 32.600 0.020 0.000 1.356 116 M HN 0.370 nan 8.290 nan 0.000 0.406 117 A N 0.856 123.615 122.820 -0.101 0.000 1.865 117 A HA -0.216 4.104 4.320 0.000 0.000 0.217 117 A C 2.012 179.525 177.584 -0.118 0.000 1.191 117 A CA 2.190 54.188 52.037 -0.064 0.000 0.623 117 A CB -1.298 17.665 19.000 -0.061 0.000 0.826 117 A HN 0.658 nan 8.150 nan 0.000 0.444 118 N N -0.576 118.028 118.700 -0.159 0.000 2.192 118 N HA -0.173 4.567 4.740 0.000 0.000 0.188 118 N C 1.476 176.858 175.510 -0.214 0.000 1.013 118 N CA 1.129 54.087 53.050 -0.153 0.000 0.863 118 N CB -0.197 38.204 38.487 -0.143 0.000 0.990 118 N HN 0.276 nan 8.380 nan 0.000 0.430 119 L N 0.743 121.816 121.223 -0.250 0.000 2.093 119 L HA -0.041 4.299 4.340 0.000 0.000 0.208 119 L C 2.313 178.703 176.870 -0.800 0.000 1.085 119 L CA 1.454 56.051 54.840 -0.404 0.000 0.755 119 L CB -0.863 41.044 42.059 -0.253 0.000 0.904 119 L HN 0.012 nan 8.230 nan 0.000 0.435 120 S N -1.219 114.185 115.700 -0.494 0.000 2.355 120 S HA -0.196 4.274 4.470 0.000 0.000 0.222 120 S C 1.836 176.232 174.600 -0.341 0.000 1.031 120 S CA 0.827 58.766 58.200 -0.436 0.000 0.993 120 S CB -0.187 62.950 63.200 -0.105 0.000 0.859 120 S HN 0.455 nan 8.310 nan 0.000 0.453 121 Q N 1.148 120.826 119.800 -0.203 0.000 2.133 121 Q HA -0.178 4.162 4.340 0.000 0.000 0.208 121 Q C 2.041 177.950 176.000 -0.152 0.000 0.991 121 Q CA 1.552 57.290 55.803 -0.108 0.000 0.867 121 Q CB -0.564 28.135 28.738 -0.066 0.000 0.911 121 Q HN 0.566 nan 8.270 nan 0.000 0.417 122 I N 0.242 120.650 120.570 -0.270 0.000 2.194 122 I HA -0.324 3.846 4.170 0.000 0.000 0.246 122 I C 1.950 178.010 176.117 -0.095 0.000 1.093 122 I CA 1.404 62.580 61.300 -0.206 0.000 1.355 122 I CB -0.560 37.291 38.000 -0.247 0.000 1.046 122 I HN 0.210 nan 8.210 nan 0.000 0.413 123 Y N 0.262 120.514 120.300 -0.080 0.000 2.497 123 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 123 Y C 2.770 178.627 175.900 -0.072 0.000 1.137 123 Y CA 0.672 58.706 58.100 -0.109 0.000 1.285 123 Y CB -1.821 36.578 38.460 -0.103 0.000 0.991 123 Y HN 0.113 nan 8.280 nan 0.000 0.556 124 T N -0.688 113.901 114.554 0.058 0.000 2.951 124 T HA -0.148 4.202 4.350 0.000 0.000 0.268 124 T C 1.788 176.478 174.700 -0.016 0.000 1.073 124 T CA 1.350 63.468 62.100 0.029 0.000 1.134 124 T CB 0.002 68.886 68.868 0.028 0.000 0.884 124 T HN 0.402 nan 8.240 nan 0.000 0.479 125 Q N -0.255 119.534 119.800 -0.019 0.000 2.317 125 Q HA 0.187 4.527 4.340 0.000 0.000 0.220 125 Q C 0.076 176.069 176.000 -0.010 0.000 0.873 125 Q CA -0.043 55.736 55.803 -0.041 0.000 0.936 125 Q CB 0.587 29.307 28.738 -0.030 0.000 1.105 125 Q HN 0.236 nan 8.270 nan 0.000 0.520 126 R N -0.315 120.198 120.500 0.022 0.000 2.343 126 R HA 0.435 4.775 4.340 0.000 0.000 0.320 126 R C 0.147 176.484 176.300 0.062 0.000 0.956 126 R CA 0.126 56.270 56.100 0.074 0.000 0.836 126 R CB 1.438 31.814 30.300 0.126 0.000 1.151 126 R HN 0.069 nan 8.270 nan 0.000 0.450 127 A N 2.951 125.830 122.820 0.098 0.000 2.178 127 A HA -0.184 4.136 4.320 0.000 0.000 0.218 127 A C 1.510 179.171 177.584 0.128 0.000 1.157 127 A CA 1.002 53.090 52.037 0.084 0.000 0.689 127 A CB -0.540 18.500 19.000 0.067 0.000 0.787 127 A HN 0.900 nan 8.150 nan 0.000 0.465 128 Y N -2.918 117.386 120.300 0.006 0.000 2.490 128 Y HA 0.415 4.965 4.550 0.000 0.000 0.285 128 Y C 0.669 176.556 175.900 -0.022 0.000 1.117 128 Y CA -0.421 57.675 58.100 -0.007 0.000 1.262 128 Y CB -0.013 38.442 38.460 -0.008 0.000 1.043 128 Y HN 0.079 nan 8.280 nan 0.000 0.553 129 M N 3.185 122.566 119.600 -0.365 0.000 2.363 129 M HA 0.344 4.824 4.480 0.000 0.000 0.343 129 M C -0.237 175.944 176.300 -0.198 0.000 1.165 129 M CA -0.773 54.279 55.300 -0.413 0.000 1.046 129 M CB 1.848 34.088 32.600 -0.599 0.000 1.648 129 M HN 0.345 nan 8.290 nan 0.000 0.452 130 R N 1.929 122.308 120.500 -0.202 0.000 2.573 130 R HA 0.792 5.132 4.340 0.000 0.000 0.272 130 R C -2.847 173.396 176.300 -0.094 0.000 1.009 130 R CA -1.451 54.594 56.100 -0.093 0.000 1.059 130 R CB 0.128 30.388 30.300 -0.067 0.000 1.112 130 R HN 0.248 nan 8.270 nan 0.000 0.517 131 P HA 0.165 nan 4.420 nan 0.000 0.277 131 P C -0.825 176.487 177.300 0.021 0.000 1.271 131 P CA -0.582 62.576 63.100 0.097 0.000 0.795 131 P CB 0.556 32.311 31.700 0.092 0.000 1.101 132 L N 0.029 121.284 121.223 0.053 0.000 2.325 132 L HA 0.492 4.832 4.340 0.000 0.000 0.279 132 L C 1.258 178.128 176.870 -0.000 0.000 1.054 132 L CA -0.482 54.364 54.840 0.011 0.000 0.804 132 L CB 0.963 43.041 42.059 0.031 0.000 1.200 132 L HN 0.450 nan 8.230 nan 0.000 0.436 133 G N 2.759 111.560 108.800 0.002 0.000 3.213 133 G HA2 0.439 4.399 3.960 0.000 0.000 0.263 133 G HA3 0.439 4.399 3.960 0.000 0.000 0.263 133 G C -0.430 174.466 174.900 -0.007 0.000 0.829 133 G CA -0.028 45.069 45.100 -0.005 0.000 1.983 133 G HN 0.394 nan 8.290 nan 0.000 0.616 134 V N -1.061 118.831 119.914 -0.037 0.000 2.969 134 V HA 0.635 4.755 4.120 0.000 0.000 0.304 134 V C -0.693 175.363 176.094 -0.063 0.000 1.192 134 V CA -1.416 60.873 62.300 -0.020 0.000 0.962 134 V CB 1.842 33.679 31.823 0.023 0.000 1.045 134 V HN 0.181 nan 8.190 nan 0.000 0.428 135 I N 4.193 124.730 120.570 -0.056 0.000 2.404 135 I HA 0.536 4.706 4.170 0.000 0.000 0.293 135 I C -0.772 175.298 176.117 -0.077 0.000 0.992 135 I CA -0.645 60.616 61.300 -0.066 0.000 1.149 135 I CB 1.887 39.858 38.000 -0.048 0.000 1.315 135 I HN 0.515 nan 8.210 nan 0.000 0.446 136 L N 5.779 126.927 121.223 -0.124 0.000 2.322 136 L HA 0.522 4.862 4.340 0.000 0.000 0.281 136 L C -0.347 176.246 176.870 -0.462 0.000 1.014 136 L CA -0.475 54.165 54.840 -0.334 0.000 0.815 136 L CB 1.808 43.599 42.059 -0.446 0.000 1.247 136 L HN 0.500 nan 8.230 nan 0.000 0.421 137 T N 2.623 116.890 114.554 -0.479 0.000 2.786 137 T HA 0.582 4.932 4.350 0.000 0.000 0.283 137 T C -0.572 173.884 174.700 -0.406 0.000 0.992 137 T CA -0.277 61.639 62.100 -0.306 0.000 0.954 137 T CB 0.543 69.332 68.868 -0.131 0.000 0.934 137 T HN 0.128 nan 8.240 nan 0.000 0.440 138 F N 2.558 122.577 119.950 0.114 0.000 2.443 138 F HA 0.704 5.231 4.527 0.000 0.000 0.335 138 F C 0.306 176.166 175.800 0.099 0.000 1.104 138 F CA -1.005 57.039 58.000 0.072 0.000 1.013 138 F CB 1.766 40.796 39.000 0.050 0.000 1.136 138 F HN 0.347 nan 8.300 nan 0.000 0.470 139 V N -0.146 119.908 119.914 0.233 0.000 3.087 139 V HA 0.954 5.074 4.120 0.000 0.000 0.306 139 V C -0.712 175.452 176.094 0.117 0.000 1.187 139 V CA -0.640 61.766 62.300 0.176 0.000 0.999 139 V CB 1.281 33.196 31.823 0.154 0.000 1.049 139 V HN 0.965 nan 8.190 nan 0.000 0.431 140 S N 1.326 117.099 115.700 0.122 0.000 2.680 140 S HA 0.723 5.194 4.470 0.000 0.000 0.276 140 S C -1.403 173.256 174.600 0.099 0.000 1.189 140 S CA -0.177 58.082 58.200 0.099 0.000 0.909 140 S CB 1.433 64.656 63.200 0.040 0.000 1.227 140 S HN 1.829 nan 8.310 nan 0.000 0.501 141 V N 1.952 121.916 119.914 0.083 0.000 2.380 141 V HA 0.415 4.535 4.120 0.000 0.000 0.272 141 V C 0.243 176.375 176.094 0.062 0.000 1.011 141 V CA -0.417 61.929 62.300 0.077 0.000 0.826 141 V CB 0.115 31.985 31.823 0.078 0.000 1.040 141 V HN 0.953 nan 8.190 nan 0.000 0.441 142 D N 2.471 122.904 120.400 0.055 0.000 1.864 142 D HA -0.069 4.571 4.640 0.000 0.000 0.255 142 D C 1.638 177.969 176.300 0.051 0.000 1.119 142 D CA 1.247 55.271 54.000 0.040 0.000 0.941 142 D CB 0.360 41.178 40.800 0.030 0.000 1.300 142 D HN 0.636 nan 8.370 nan 0.000 0.485 143 E N -1.646 118.584 120.200 0.051 0.000 2.804 143 E HA -0.334 4.016 4.350 0.000 0.000 0.249 143 E C 1.931 178.557 176.600 0.043 0.000 1.029 143 E CA 2.003 58.430 56.400 0.044 0.000 1.625 143 E CB -0.527 29.201 29.700 0.046 0.000 1.500 143 E HN 0.396 nan 8.360 nan 0.000 0.428 144 L N -1.055 120.197 121.223 0.048 0.000 2.375 144 L HA 0.142 4.482 4.340 0.000 0.000 0.215 144 L C 1.306 178.215 176.870 0.064 0.000 1.108 144 L CA 0.477 55.351 54.840 0.058 0.000 0.830 144 L CB 0.079 42.182 42.059 0.073 0.000 0.959 144 L HN 0.453 nan 8.230 nan 0.000 0.457 145 G N -0.320 108.518 108.800 0.063 0.000 2.526 145 G HA2 -0.147 3.813 3.960 0.000 0.000 0.250 145 G HA3 -0.147 3.813 3.960 0.000 0.000 0.250 145 G C -2.858 172.088 174.900 0.077 0.000 1.289 145 G CA -1.175 43.962 45.100 0.063 0.000 0.947 145 G HN -0.099 nan 8.290 nan 0.000 0.517 146 P HA 0.418 nan 4.420 nan 0.000 0.265 146 P C -0.260 177.108 177.300 0.113 0.000 1.193 146 P CA 0.526 63.677 63.100 0.085 0.000 0.765 146 P CB 1.073 32.813 31.700 0.066 0.000 0.823 147 S N 2.129 117.919 115.700 0.150 0.000 2.627 147 S HA 0.724 5.194 4.470 0.000 0.000 0.283 147 S C -0.688 174.063 174.600 0.252 0.000 1.127 147 S CA -0.524 57.821 58.200 0.242 0.000 0.863 147 S CB 1.060 64.472 63.200 0.352 0.000 1.121 147 S HN 0.244 nan 8.310 nan 0.000 0.479 148 I N 2.300 123.034 120.570 0.272 0.000 2.590 148 I HA 0.312 4.482 4.170 0.000 0.000 0.283 148 I C -1.875 174.326 176.117 0.140 0.000 1.154 148 I CA -0.367 61.064 61.300 0.219 0.000 1.067 148 I CB 1.184 39.252 38.000 0.113 0.000 1.243 148 I HN 0.573 nan 8.210 nan 0.000 0.451 149 Y N 4.393 124.829 120.300 0.228 0.000 2.446 149 Y HA 0.591 5.141 4.550 0.000 0.000 0.345 149 Y C -0.076 176.006 175.900 0.303 0.000 0.984 149 Y CA -0.765 57.502 58.100 0.279 0.000 1.058 149 Y CB 2.627 41.262 38.460 0.292 0.000 1.220 149 Y HN 0.388 nan 8.280 nan 0.000 0.455 150 K N 1.179 121.836 120.400 0.427 0.000 2.375 150 K HA 0.718 5.038 4.320 0.000 0.000 0.249 150 K C -1.155 175.660 176.600 0.360 0.000 0.942 150 K CA -0.581 55.898 56.287 0.321 0.000 0.806 150 K CB 1.750 34.444 32.500 0.323 0.000 1.227 150 K HN 0.765 nan 8.250 nan 0.000 0.430 151 T N -0.652 114.049 114.554 0.246 0.000 2.896 151 T HA 0.637 4.987 4.350 0.000 0.000 0.297 151 T C -1.281 173.507 174.700 0.148 0.000 1.108 151 T CA -0.905 61.353 62.100 0.265 0.000 1.004 151 T CB 1.603 70.629 68.868 0.263 0.000 1.159 151 T HN 0.632 nan 8.240 nan 0.000 0.499 152 D N -0.236 120.243 120.400 0.131 0.000 2.579 152 D HA 0.512 5.153 4.640 0.000 0.000 0.257 152 D C -2.446 173.787 176.300 -0.111 0.000 1.176 152 D CA -2.057 51.909 54.000 -0.057 0.000 0.914 152 D CB 0.684 41.452 40.800 -0.054 0.000 1.431 152 D HN 0.217 nan 8.370 nan 0.000 0.454 153 P HA -0.118 nan 4.420 nan 0.000 0.218 153 P C 1.098 178.385 177.300 -0.022 0.000 1.146 153 P CA 1.986 64.975 63.100 -0.184 0.000 0.813 153 P CB 0.027 31.541 31.700 -0.310 0.000 0.778 154 A N -0.889 121.971 122.820 0.066 0.000 2.015 154 A HA 0.224 4.545 4.320 0.000 0.000 0.219 154 A C 1.798 179.493 177.584 0.184 0.000 1.163 154 A CA 1.463 53.650 52.037 0.250 0.000 0.646 154 A CB -1.288 17.969 19.000 0.428 0.000 0.806 154 A HN 0.279 nan 8.150 nan 0.000 0.448 155 G N -3.255 105.644 108.800 0.165 0.000 2.138 155 G HA2 -0.249 3.711 3.960 0.000 0.000 0.193 155 G HA3 -0.249 3.711 3.960 0.000 0.000 0.193 155 G C -0.048 174.997 174.900 0.242 0.000 0.998 155 G CA 0.116 45.300 45.100 0.140 0.000 0.668 155 G HN 0.750 nan 8.290 nan 0.000 0.516 156 Y N 0.889 121.284 120.300 0.158 0.000 2.299 156 Y HA 0.633 5.183 4.550 0.000 0.000 0.326 156 Y C 0.041 176.089 175.900 0.247 0.000 1.164 156 Y CA -0.746 57.463 58.100 0.182 0.000 1.234 156 Y CB 0.793 39.352 38.460 0.165 0.000 1.219 156 Y HN 0.654 nan 8.280 nan 0.000 0.497 157 Y N 4.620 124.824 120.300 -0.160 0.000 2.482 157 Y HA 0.696 5.246 4.550 0.000 0.000 0.334 157 Y C -2.292 173.452 175.900 -0.261 0.000 1.091 157 Y CA -1.312 56.765 58.100 -0.039 0.000 1.027 157 Y CB 0.985 39.471 38.460 0.043 0.000 1.306 157 Y HN 0.662 nan 8.280 nan 0.000 0.446 158 V N 2.668 122.295 119.914 -0.478 0.000 3.242 158 V HA 0.886 5.006 4.120 0.000 0.000 0.298 158 V C -0.683 175.075 176.094 -0.559 0.000 1.352 158 V CA -0.187 61.690 62.300 -0.705 0.000 1.052 158 V CB 2.270 33.683 31.823 -0.683 0.000 1.101 158 V HN 1.399 nan 8.190 nan 0.000 0.446 159 G N 1.910 110.246 108.800 -0.774 0.000 2.371 159 G HA2 0.642 4.602 3.960 0.000 0.000 0.326 159 G HA3 0.642 4.602 3.960 0.000 0.000 0.326 159 G C -1.745 172.715 174.900 -0.734 0.000 1.127 159 G CA -0.266 44.175 45.100 -1.099 0.000 0.885 159 G HN 0.588 nan 8.290 nan 0.000 0.477 160 Y N 0.108 120.193 120.300 -0.357 0.000 2.487 160 Y HA 0.345 4.895 4.550 0.000 0.000 0.337 160 Y C 1.518 177.338 175.900 -0.133 0.000 1.076 160 Y CA -0.796 57.199 58.100 -0.176 0.000 1.115 160 Y CB 2.680 41.081 38.460 -0.099 0.000 1.235 160 Y HN 0.506 nan 8.280 nan 0.000 0.468 161 K N 1.545 121.991 120.400 0.077 0.000 2.288 161 K HA 0.321 4.641 4.320 0.000 0.000 0.201 161 K C -0.120 176.508 176.600 0.047 0.000 1.048 161 K CA 0.913 57.220 56.287 0.033 0.000 0.956 161 K CB 0.202 32.715 32.500 0.023 0.000 0.746 161 K HN 0.663 nan 8.250 nan 0.000 0.461 162 A N -0.432 122.442 122.820 0.090 0.000 2.517 162 A HA 0.465 4.785 4.320 0.000 0.000 0.296 162 A C -0.939 176.637 177.584 -0.013 0.000 0.983 162 A CA -0.662 51.397 52.037 0.037 0.000 0.634 162 A CB 1.315 20.325 19.000 0.018 0.000 1.341 162 A HN -0.065 nan 8.150 nan 0.000 0.438 163 T N -1.309 113.178 114.554 -0.113 0.000 2.700 163 T HA 0.883 5.233 4.350 0.000 0.000 0.307 163 T C -1.364 173.226 174.700 -0.183 0.000 1.580 163 T CA 0.606 62.541 62.100 -0.276 0.000 0.992 163 T CB 1.358 69.760 68.868 -0.776 0.000 1.577 163 T HN 2.573 nan 8.240 nan 0.000 0.496 164 A N 0.835 123.540 122.820 -0.192 0.000 2.609 164 A HA 0.889 5.209 4.320 0.000 0.000 0.291 164 A C -1.067 176.449 177.584 -0.112 0.000 1.096 164 A CA -0.564 51.406 52.037 -0.113 0.000 0.684 164 A CB 1.903 20.869 19.000 -0.057 0.000 1.282 164 A HN 0.835 nan 8.150 nan 0.000 0.412 165 T N -0.545 113.963 114.554 -0.077 0.000 2.932 165 T HA 0.825 5.175 4.350 0.000 0.000 0.318 165 T C -0.015 174.659 174.700 -0.043 0.000 1.265 165 T CA 0.222 62.287 62.100 -0.059 0.000 1.036 165 T CB 1.725 70.554 68.868 -0.065 0.000 1.209 165 T HN 2.571 nan 8.240 nan 0.000 0.484 166 G N 2.065 110.849 108.800 -0.026 0.000 2.325 166 G HA2 0.173 4.133 3.960 0.000 0.000 0.285 166 G HA3 0.173 4.133 3.960 0.000 0.000 0.285 166 G C -2.685 172.210 174.900 -0.009 0.000 1.303 166 G CA -0.525 44.560 45.100 -0.025 0.000 0.970 166 G HN 0.520 nan 8.290 nan 0.000 0.490 167 P HA 0.089 nan 4.420 nan 0.000 0.216 167 P C 1.201 178.500 177.300 -0.001 0.000 1.153 167 P CA 1.389 64.487 63.100 -0.002 0.000 0.844 167 P CB 0.039 31.736 31.700 -0.005 0.000 0.787 168 K N 0.048 120.446 120.400 -0.003 0.000 2.627 168 K HA 0.025 4.345 4.320 0.000 0.000 0.212 168 K C 1.768 178.367 176.600 -0.001 0.000 1.041 168 K CA -0.123 56.164 56.287 -0.000 0.000 1.205 168 K CB -0.172 32.331 32.500 0.005 0.000 0.936 168 K HN 0.132 nan 8.250 nan 0.000 0.489 169 Q N 1.596 121.393 119.800 -0.005 0.000 2.012 169 Q HA -0.335 4.005 4.340 0.000 0.000 0.211 169 Q C 1.922 177.918 176.000 -0.007 0.000 1.009 169 Q CA 2.094 57.891 55.803 -0.011 0.000 0.866 169 Q CB 0.036 28.768 28.738 -0.010 0.000 0.945 169 Q HN 0.318 nan 8.270 nan 0.000 0.414 170 Q N 0.424 120.222 119.800 -0.003 0.000 2.112 170 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 170 Q C 1.754 177.757 176.000 0.004 0.000 0.987 170 Q CA 2.245 58.048 55.803 0.000 0.000 0.858 170 Q CB -0.164 28.574 28.738 -0.001 0.000 0.905 170 Q HN 0.417 nan 8.270 nan 0.000 0.420 171 E N -0.260 119.942 120.200 0.003 0.000 2.033 171 E HA -0.192 4.158 4.350 0.000 0.000 0.199 171 E C 1.877 178.485 176.600 0.013 0.000 1.011 171 E CA 1.890 58.294 56.400 0.005 0.000 0.815 171 E CB -0.298 29.404 29.700 0.003 0.000 0.755 171 E HN 0.455 nan 8.360 nan 0.000 0.451 172 I N 0.461 121.040 120.570 0.016 0.000 2.163 172 I HA -0.304 3.866 4.170 0.000 0.000 0.243 172 I C 2.245 178.380 176.117 0.030 0.000 1.085 172 I CA 1.504 62.821 61.300 0.028 0.000 1.347 172 I CB -0.797 37.217 38.000 0.023 0.000 1.044 172 I HN 0.163 nan 8.210 nan 0.000 0.408 173 T N 0.481 115.043 114.554 0.014 0.000 2.635 173 T HA -0.220 4.130 4.350 0.000 0.000 0.267 173 T C 1.980 176.699 174.700 0.031 0.000 1.040 173 T CA 2.428 64.537 62.100 0.015 0.000 1.156 173 T CB -0.851 68.020 68.868 0.005 0.000 0.863 173 T HN 0.582 nan 8.240 nan 0.000 0.430 174 T N 1.734 116.304 114.554 0.026 0.000 2.684 174 T HA -0.214 4.136 4.350 0.000 0.000 0.267 174 T C 1.930 176.655 174.700 0.042 0.000 1.036 174 T CA 1.444 63.562 62.100 0.029 0.000 1.148 174 T CB -0.677 68.202 68.868 0.018 0.000 0.863 174 T HN 0.326 nan 8.240 nan 0.000 0.436 175 N N 1.698 120.425 118.700 0.046 0.000 2.036 175 N HA -0.103 4.637 4.740 0.000 0.000 0.195 175 N C 1.984 177.563 175.510 0.114 0.000 1.037 175 N CA 1.670 54.759 53.050 0.065 0.000 0.855 175 N CB -0.505 38.020 38.487 0.063 0.000 1.033 175 N HN 0.474 nan 8.380 nan 0.000 0.423 176 L N 1.043 122.336 121.223 0.116 0.000 2.046 176 L HA -0.111 4.229 4.340 0.000 0.000 0.208 176 L C 2.437 179.368 176.870 0.100 0.000 1.077 176 L CA 1.079 55.996 54.840 0.128 0.000 0.747 176 L CB -0.426 41.688 42.059 0.091 0.000 0.896 176 L HN 0.240 nan 8.230 nan 0.000 0.432 177 E N 0.298 120.542 120.200 0.073 0.000 2.114 177 E HA -0.223 4.127 4.350 0.000 0.000 0.199 177 E C 0.507 177.144 176.600 0.063 0.000 1.008 177 E CA 0.962 57.397 56.400 0.059 0.000 0.810 177 E CB -0.380 29.347 29.700 0.046 0.000 0.739 177 E HN 0.551 nan 8.360 nan 0.000 0.456 178 N N 1.528 120.269 118.700 0.069 0.000 2.394 178 N HA -0.027 4.713 4.740 0.000 0.000 0.288 178 N C 0.127 175.692 175.510 0.090 0.000 1.272 178 N CA 0.063 53.153 53.050 0.068 0.000 1.004 178 N CB 0.381 38.903 38.487 0.057 0.000 1.393 178 N HN 0.055 nan 8.380 nan 0.000 0.488 179 K N 1.442 121.854 120.400 0.021 0.000 2.374 179 K HA 0.151 4.471 4.320 0.000 0.000 0.196 179 K C 0.276 176.880 176.600 0.006 0.000 1.023 179 K CA -0.034 56.261 56.287 0.014 0.000 1.103 179 K CB 0.445 32.953 32.500 0.013 0.000 0.848 179 K HN 0.386 nan 8.250 nan 0.000 0.528 187 E N 2.047 121.933 120.200 -0.523 0.000 2.110 187 E HA -0.130 4.220 4.350 0.000 0.000 0.193 187 E C 2.095 178.621 176.600 -0.123 0.000 0.988 187 E CA 1.970 58.092 56.400 -0.463 0.000 0.804 187 E CB 0.032 29.319 29.700 -0.688 0.000 0.745 187 E HN -0.044 nan 8.360 nan 0.000 0.458 188 K N 0.178 120.532 120.400 -0.076 0.000 2.062 188 K HA -0.035 4.285 4.320 0.000 0.000 0.205 188 K C 2.179 178.830 176.600 0.085 0.000 1.051 188 K CA 0.688 56.981 56.287 0.010 0.000 0.941 188 K CB -0.458 32.049 32.500 0.011 0.000 0.719 188 K HN 0.077 nan 8.250 nan 0.000 0.440 189 V N 1.512 121.478 119.914 0.086 0.000 2.324 189 V HA -0.219 3.901 4.120 0.000 0.000 0.250 189 V C 2.521 178.713 176.094 0.163 0.000 1.060 189 V CA 1.472 63.838 62.300 0.110 0.000 1.042 189 V CB -0.580 31.294 31.823 0.085 0.000 0.650 189 V HN -0.033 nan 8.190 nan 0.000 0.450 190 V N -0.123 119.888 119.914 0.162 0.000 2.343 190 V HA -0.275 3.845 4.120 0.000 0.000 0.247 190 V C 2.400 178.577 176.094 0.138 0.000 1.051 190 V CA 2.083 64.472 62.300 0.148 0.000 1.036 190 V CB -0.682 31.241 31.823 0.168 0.000 0.654 190 V HN 0.638 nan 8.190 nan 0.000 0.451 191 E N -0.317 119.961 120.200 0.129 0.000 2.012 191 E HA -0.284 4.066 4.350 0.000 0.000 0.197 191 E C 2.077 178.779 176.600 0.170 0.000 1.007 191 E CA 1.812 58.283 56.400 0.120 0.000 0.816 191 E CB -0.397 29.357 29.700 0.091 0.000 0.762 191 E HN 0.555 nan 8.360 nan 0.000 0.451 192 F N 1.768 121.756 119.950 0.064 0.000 2.085 192 F HA -0.360 4.167 4.527 0.000 0.000 0.299 192 F C 2.140 178.006 175.800 0.111 0.000 1.096 192 F CA 1.807 59.860 58.000 0.089 0.000 1.227 192 F CB -0.480 38.529 39.000 0.015 0.000 0.983 192 F HN 0.004 nan 8.300 nan 0.000 0.482 193 A N 1.121 124.139 122.820 0.330 0.000 1.829 193 A HA -0.209 4.111 4.320 0.000 0.000 0.216 193 A C 2.269 179.919 177.584 0.109 0.000 1.207 193 A CA 2.342 54.503 52.037 0.208 0.000 0.622 193 A CB -1.427 17.671 19.000 0.163 0.000 0.846 193 A HN 0.493 nan 8.150 nan 0.000 0.447 194 I N -0.420 120.208 120.570 0.097 0.000 2.236 194 I HA -0.297 3.874 4.170 0.000 0.000 0.249 194 I C 2.571 178.756 176.117 0.112 0.000 1.102 194 I CA 1.814 63.176 61.300 0.103 0.000 1.365 194 I CB -1.257 36.800 38.000 0.096 0.000 1.051 194 I HN 0.317 nan 8.210 nan 0.000 0.420 195 T N -0.218 114.368 114.554 0.053 0.000 2.580 195 T HA -0.244 4.106 4.350 0.000 0.000 0.265 195 T C 1.838 176.495 174.700 -0.071 0.000 1.063 195 T CA 1.677 63.763 62.100 -0.025 0.000 1.170 195 T CB -0.562 68.258 68.868 -0.079 0.000 0.863 195 T HN 0.448 nan 8.240 nan 0.000 0.418 196 H N 0.046 118.973 119.070 -0.238 0.000 2.457 196 H HA -0.044 4.512 4.556 0.000 0.000 0.297 196 H C 2.359 177.650 175.328 -0.062 0.000 1.092 196 H CA 1.523 57.453 56.048 -0.197 0.000 1.309 196 H CB -0.216 29.375 29.762 -0.284 0.000 1.382 196 H HN 0.311 nan 8.280 nan 0.000 0.535 197 M N 0.775 120.444 119.600 0.116 0.000 2.086 197 M HA -0.136 4.344 4.480 0.000 0.000 0.261 197 M C 2.081 178.447 176.300 0.110 0.000 1.067 197 M CA 1.527 56.914 55.300 0.146 0.000 1.116 197 M CB -0.046 32.693 32.600 0.232 0.000 1.348 197 M HN 0.097 nan 8.290 nan 0.000 0.407 198 I N 0.052 120.672 120.570 0.084 0.000 2.142 198 I HA -0.304 3.866 4.170 0.000 0.000 0.240 198 I C 1.617 177.683 176.117 -0.085 0.000 1.078 198 I CA 1.315 62.582 61.300 -0.055 0.000 1.343 198 I CB -1.012 36.936 38.000 -0.086 0.000 1.046 198 I HN 0.242 nan 8.210 nan 0.000 0.405 199 D N 0.658 120.993 120.400 -0.109 0.000 2.393 199 D HA -0.139 4.501 4.640 0.000 0.000 0.220 199 D C 1.652 177.894 176.300 -0.097 0.000 0.974 199 D CA 1.291 55.206 54.000 -0.142 0.000 0.931 199 D CB 0.118 40.763 40.800 -0.258 0.000 0.889 199 D HN 0.485 nan 8.370 nan 0.000 0.512 200 A N -0.905 121.882 122.820 -0.055 0.000 1.964 200 A HA 0.172 4.492 4.320 0.000 0.000 0.198 200 A C 1.721 179.289 177.584 -0.026 0.000 1.599 200 A CA -0.287 51.733 52.037 -0.029 0.000 0.968 200 A CB -0.003 18.998 19.000 0.002 0.000 1.029 200 A HN 0.124 nan 8.150 nan 0.000 0.508 201 L N 0.577 121.791 121.223 -0.015 0.000 2.610 201 L HA 0.046 4.386 4.340 0.000 0.000 0.232 201 L C 1.745 178.571 176.870 -0.074 0.000 1.149 201 L CA 1.109 55.937 54.840 -0.020 0.000 0.872 201 L CB -0.969 41.111 42.059 0.034 0.000 0.992 201 L HN 0.662 nan 8.230 nan 0.000 0.447 202 G N 1.117 109.862 108.800 -0.093 0.000 2.309 202 G HA2 -0.310 3.650 3.960 0.000 0.000 0.286 202 G HA3 -0.310 3.650 3.960 0.000 0.000 0.286 202 G C 0.316 175.114 174.900 -0.169 0.000 1.002 202 G CA 0.967 45.998 45.100 -0.116 0.000 0.786 202 G HN 0.407 nan 8.290 nan 0.000 0.511 203 T N -0.704 113.689 114.554 -0.268 0.000 2.885 203 T HA 0.581 4.931 4.350 0.000 0.000 0.285 203 T C -0.219 174.098 174.700 -0.637 0.000 1.019 203 T CA -0.626 61.244 62.100 -0.383 0.000 1.010 203 T CB 2.463 71.112 68.868 -0.365 0.000 1.022 203 T HN 0.255 nan 8.240 nan 0.000 0.466 204 E N 0.795 120.706 120.200 -0.483 0.000 2.319 204 E HA 0.599 4.949 4.350 0.000 0.000 0.268 204 E C -1.344 174.944 176.600 -0.520 0.000 1.050 204 E CA -0.356 55.790 56.400 -0.424 0.000 0.878 204 E CB 0.590 30.176 29.700 -0.190 0.000 1.066 204 E HN 0.477 nan 8.360 nan 0.000 0.406 205 F N 0.810 120.752 119.950 -0.014 0.000 2.561 205 F HA 0.471 4.998 4.527 0.000 0.000 0.321 205 F C 0.375 176.171 175.800 -0.006 0.000 1.065 205 F CA -0.882 57.112 58.000 -0.010 0.000 0.934 205 F CB 2.001 40.996 39.000 -0.009 0.000 1.215 205 F HN 0.475 nan 8.300 nan 0.000 0.471 206 S N 0.581 116.422 115.700 0.235 0.000 2.715 206 S HA 0.372 4.842 4.470 0.000 0.000 0.307 206 S C 0.654 175.307 174.600 0.088 0.000 1.119 206 S CA -0.727 57.545 58.200 0.119 0.000 0.937 206 S CB 1.906 65.154 63.200 0.080 0.000 1.150 206 S HN 0.794 nan 8.310 nan 0.000 0.521 207 K N 0.918 121.350 120.400 0.053 0.000 2.032 207 K HA -0.110 4.210 4.320 0.000 0.000 0.209 207 K C 0.556 177.163 176.600 0.012 0.000 1.048 207 K CA 1.711 58.015 56.287 0.028 0.000 0.927 207 K CB -0.881 31.635 32.500 0.025 0.000 0.712 207 K HN 0.501 nan 8.250 nan 0.000 0.441 208 N N 1.387 120.100 118.700 0.020 0.000 2.551 208 N HA -0.038 4.702 4.740 0.000 0.000 0.199 208 N C -0.097 175.419 175.510 0.009 0.000 1.277 208 N CA 0.651 53.709 53.050 0.013 0.000 0.870 208 N CB 0.286 38.785 38.487 0.019 0.000 1.028 208 N HN 0.370 nan 8.380 nan 0.000 0.452 209 D N -0.783 119.617 120.400 0.001 0.000 2.473 209 D HA 0.165 4.805 4.640 0.000 0.000 0.230 209 D C 0.486 176.700 176.300 -0.144 0.000 1.097 209 D CA 0.059 54.051 54.000 -0.015 0.000 0.861 209 D CB 1.407 42.268 40.800 0.102 0.000 1.114 209 D HN 0.143 nan 8.370 nan 0.000 0.500 210 L N 0.813 121.932 121.223 -0.173 0.000 2.332 210 L HA 0.493 4.833 4.340 0.000 0.000 0.269 210 L C -0.192 176.594 176.870 -0.140 0.000 1.016 210 L CA -0.556 54.135 54.840 -0.248 0.000 0.809 210 L CB 2.320 44.203 42.059 -0.293 0.000 1.280 210 L HN -0.166 nan 8.230 nan 0.000 0.447 211 E N 0.583 120.699 120.200 -0.139 0.000 2.308 211 E HA 0.643 4.993 4.350 0.000 0.000 0.275 211 E C -1.983 174.557 176.600 -0.100 0.000 0.890 211 E CA -0.518 55.825 56.400 -0.095 0.000 0.754 211 E CB 2.560 32.214 29.700 -0.077 0.000 1.207 211 E HN 0.273 nan 8.360 nan 0.000 0.426 212 V N 1.617 121.474 119.914 -0.094 0.000 3.114 212 V HA 0.907 5.027 4.120 0.000 0.000 0.308 212 V C -0.083 175.908 176.094 -0.172 0.000 1.168 212 V CA -0.440 61.795 62.300 -0.109 0.000 1.015 212 V CB 2.175 33.943 31.823 -0.091 0.000 1.050 212 V HN 0.779 nan 8.190 nan 0.000 0.433 213 G N 0.476 109.149 108.800 -0.212 0.000 2.706 213 G HA2 0.727 4.687 3.960 0.000 0.000 0.297 213 G HA3 0.727 4.687 3.960 0.000 0.000 0.297 213 G C -1.800 172.808 174.900 -0.487 0.000 1.403 213 G CA -0.533 44.322 45.100 -0.409 0.000 0.954 213 G HN 0.665 nan 8.290 nan 0.000 0.500 214 V N -0.262 119.085 119.914 -0.944 0.000 3.102 214 V HA 0.931 5.051 4.120 0.000 0.000 0.312 214 V C 0.065 175.840 176.094 -0.531 0.000 1.135 214 V CA -0.838 61.010 62.300 -0.753 0.000 1.022 214 V CB 1.849 32.999 31.823 -1.122 0.000 1.056 214 V HN 1.427 nan 8.190 nan 0.000 0.436 215 A N 1.418 124.127 122.820 -0.185 0.000 2.393 215 A HA 0.980 5.300 4.320 0.000 0.000 0.306 215 A C -0.302 177.297 177.584 0.025 0.000 1.050 215 A CA -0.229 51.831 52.037 0.039 0.000 0.724 215 A CB 1.785 20.872 19.000 0.144 0.000 1.248 215 A HN 1.169 nan 8.150 nan 0.000 0.424 216 T N -1.132 113.470 114.554 0.080 0.000 2.816 216 T HA 0.572 4.922 4.350 0.000 0.000 0.299 216 T C -0.373 174.380 174.700 0.089 0.000 1.230 216 T CA -1.011 61.136 62.100 0.079 0.000 1.007 216 T CB 1.033 69.942 68.868 0.068 0.000 1.289 216 T HN 0.766 nan 8.240 nan 0.000 0.508 217 K N 1.879 122.327 120.400 0.080 0.000 2.440 217 K HA 0.150 4.470 4.320 0.000 0.000 0.275 217 K C -0.160 176.481 176.600 0.068 0.000 1.082 217 K CA 0.820 57.150 56.287 0.071 0.000 1.135 217 K CB -1.022 31.517 32.500 0.065 0.000 0.864 217 K HN 0.690 nan 8.250 nan 0.000 0.479 221 F N 3.110 123.162 119.950 0.169 0.000 2.613 221 F HA 0.799 5.326 4.527 0.000 0.000 0.310 221 F C -1.941 174.057 175.800 0.329 0.000 1.085 221 F CA -0.497 57.606 58.000 0.171 0.000 0.945 221 F CB 1.356 40.387 39.000 0.051 0.000 1.298 221 F HN 0.500 nan 8.300 nan 0.000 0.455 222 F N 0.516 119.733 119.950 -1.222 0.000 2.770 222 F HA 0.608 5.135 4.527 0.000 0.000 0.313 222 F C -1.242 174.018 175.800 -0.900 0.000 1.154 222 F CA -0.779 56.721 58.000 -0.834 0.000 0.923 222 F CB 0.927 39.688 39.000 -0.399 0.000 1.301 222 F HN 0.673 nan 8.300 nan 0.000 0.449 223 T N 0.331 114.672 114.554 -0.355 0.000 2.929 223 T HA 0.733 5.083 4.350 0.000 0.000 0.284 223 T C -0.640 174.003 174.700 -0.095 0.000 1.014 223 T CA -0.789 61.146 62.100 -0.275 0.000 1.051 223 T CB 1.560 70.371 68.868 -0.094 0.000 1.028 223 T HN 0.781 nan 8.240 nan 0.000 0.485 224 L N 2.865 124.029 121.223 -0.098 0.000 2.357 224 L HA 0.450 4.790 4.340 0.000 0.000 0.273 224 L C 1.155 178.041 176.870 0.026 0.000 1.080 224 L CA -0.945 53.905 54.840 0.017 0.000 0.803 224 L CB 1.468 43.541 42.059 0.024 0.000 1.174 224 L HN 0.989 nan 8.230 nan 0.000 0.443 225 S N 1.422 117.156 115.700 0.056 0.000 2.603 225 S HA 0.333 4.803 4.470 0.000 0.000 0.268 225 S C 1.150 175.769 174.600 0.032 0.000 1.317 225 S CA -0.194 58.029 58.200 0.039 0.000 1.012 225 S CB 1.566 64.793 63.200 0.045 0.000 0.926 225 S HN 0.732 nan 8.310 nan 0.000 0.539 226 A N 1.995 124.828 122.820 0.022 0.000 1.870 226 A HA -0.225 4.095 4.320 0.000 0.000 0.219 226 A C 2.203 179.804 177.584 0.028 0.000 1.224 226 A CA 2.051 54.099 52.037 0.018 0.000 0.650 226 A CB -1.326 17.684 19.000 0.017 0.000 0.836 226 A HN 0.930 nan 8.150 nan 0.000 0.454 227 E N 0.038 120.257 120.200 0.032 0.000 2.070 227 E HA -0.245 4.105 4.350 0.000 0.000 0.197 227 E C 1.770 178.399 176.600 0.048 0.000 1.004 227 E CA 1.714 58.136 56.400 0.036 0.000 0.805 227 E CB -0.802 28.919 29.700 0.034 0.000 0.744 227 E HN 0.822 nan 8.360 nan 0.000 0.451 228 N N 0.606 119.345 118.700 0.065 0.000 2.137 228 N HA -0.138 4.603 4.740 0.000 0.000 0.190 228 N C 2.032 177.594 175.510 0.086 0.000 1.017 228 N CA 1.053 54.161 53.050 0.097 0.000 0.859 228 N CB -0.171 38.403 38.487 0.146 0.000 1.002 228 N HN 0.150 nan 8.380 nan 0.000 0.428 229 I N 0.483 121.090 120.570 0.063 0.000 2.202 229 I HA -0.223 3.947 4.170 0.000 0.000 0.242 229 I C 2.446 178.589 176.117 0.043 0.000 1.091 229 I CA 0.965 62.294 61.300 0.049 0.000 1.368 229 I CB -0.256 37.758 38.000 0.022 0.000 1.058 229 I HN 0.145 nan 8.210 nan 0.000 0.410 230 E N 1.594 121.816 120.200 0.037 0.000 2.108 230 E HA -0.338 4.013 4.350 0.000 0.000 0.203 230 E C 2.002 178.621 176.600 0.031 0.000 1.022 230 E CA 1.967 58.387 56.400 0.034 0.000 0.823 230 E CB -0.244 29.473 29.700 0.029 0.000 0.744 230 E HN 0.383 nan 8.360 nan 0.000 0.456 231 E N -0.921 119.297 120.200 0.031 0.000 2.219 231 E HA -0.279 4.071 4.350 0.000 0.000 0.198 231 E C 1.860 178.470 176.600 0.017 0.000 0.998 231 E CA 0.987 57.400 56.400 0.021 0.000 0.818 231 E CB 0.069 29.780 29.700 0.019 0.000 0.741 231 E HN 0.040 nan 8.360 nan 0.000 0.477 232 R N -0.279 120.238 120.500 0.028 0.000 2.057 232 R HA -0.001 4.339 4.340 0.000 0.000 0.224 232 R C 2.172 178.492 176.300 0.035 0.000 1.136 232 R CA 0.507 56.625 56.100 0.030 0.000 0.968 232 R CB -0.833 29.495 30.300 0.047 0.000 0.863 232 R HN 0.121 nan 8.270 nan 0.000 0.433 233 L N 0.218 121.466 121.223 0.042 0.000 2.043 233 L HA -0.166 4.174 4.340 0.000 0.000 0.212 233 L C 2.192 179.083 176.870 0.034 0.000 1.075 233 L CA 1.467 56.336 54.840 0.048 0.000 0.752 233 L CB -0.907 41.187 42.059 0.057 0.000 0.891 233 L HN -0.009 nan 8.230 nan 0.000 0.432 234 V N -0.392 119.538 119.914 0.026 0.000 2.261 234 V HA -0.287 3.833 4.120 0.000 0.000 0.246 234 V C 2.628 178.729 176.094 0.012 0.000 1.047 234 V CA 1.629 63.939 62.300 0.017 0.000 1.015 234 V CB -1.137 30.694 31.823 0.013 0.000 0.642 234 V HN 0.514 nan 8.190 nan 0.000 0.446 235 A N 0.374 123.200 122.820 0.011 0.000 2.131 235 A HA -0.175 4.145 4.320 0.000 0.000 0.220 235 A C 2.006 179.596 177.584 0.010 0.000 1.158 235 A CA 2.036 54.077 52.037 0.006 0.000 0.665 235 A CB -0.675 18.325 19.000 -0.001 0.000 0.795 235 A HN 0.775 nan 8.150 nan 0.000 0.460 236 I N -3.447 117.133 120.570 0.016 0.000 2.852 236 I HA 0.311 4.481 4.170 0.000 0.000 0.264 236 I C 1.728 177.848 176.117 0.005 0.000 1.179 236 I CA 0.831 62.140 61.300 0.015 0.000 1.480 236 I CB -0.462 37.552 38.000 0.024 0.000 1.111 236 I HN 0.064 nan 8.210 nan 0.000 0.441 237 A N 0.880 123.703 122.820 0.005 0.000 2.190 237 A HA 0.125 4.445 4.320 0.000 0.000 0.226 237 A C 1.342 178.924 177.584 -0.003 0.000 1.402 237 A CA 0.609 52.646 52.037 -0.001 0.000 1.288 237 A CB -1.155 17.846 19.000 0.001 0.000 0.833 237 A HN 0.690 nan 8.150 nan 0.000 0.564 238 E N -2.162 118.036 120.200 -0.003 0.000 2.633 238 E HA -0.011 4.339 4.350 0.000 0.000 0.222 238 E C 1.634 178.232 176.600 -0.004 0.000 0.899 238 E CA 0.147 56.545 56.400 -0.003 0.000 1.292 238 E CB 0.140 29.840 29.700 -0.001 0.000 1.257 238 E HN 0.715 nan 8.360 nan 0.000 0.626 239 Q N 0.543 120.341 119.800 -0.004 0.000 2.259 239 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 239 Q C 0.192 176.183 176.000 -0.016 0.000 0.938 239 Q CA 0.819 56.619 55.803 -0.006 0.000 0.872 239 Q CB 0.659 29.395 28.738 -0.003 0.000 0.971 239 Q HN 0.015 nan 8.270 nan 0.000 0.494 240 D N 0.000 120.388 120.400 -0.020 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 240 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683