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 3jrs_1_C DATA FIRST_RESID 38 DATA SEQUENCE TQLSQSIAEF HTYQXXXGRC SSLLAQRIHA PPETVWSVVR RFDRPQIYKH DATA SEQUENCE FIKSCNVSED FEMRVGCTRD VNVISGLPAN TSRERLDLLD DDRRVTGFSI DATA SEQUENCE TXXXHRLRNY KSVTTVHRFE XXXXXXRIWT VVLESYVVDV PEGNSEEDTR DATA SEQUENCE LFADTVIRLN LQKLASITEA MN 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.741 174.700 0.069 0.000 1.109 38 T CA 0.000 62.136 62.100 0.060 0.000 1.349 38 T CB 0.000 68.891 68.868 0.039 0.000 0.612 39 Q N 1.515 121.391 119.800 0.126 0.000 2.439 39 Q HA -0.010 4.330 4.340 -0.000 0.000 0.211 39 Q C 1.276 177.284 176.000 0.014 0.000 0.978 39 Q CA 0.871 56.722 55.803 0.081 0.000 0.897 39 Q CB 0.066 28.875 28.738 0.119 0.000 0.956 39 Q HN 0.386 nan 8.270 nan 0.000 0.483 40 L N -0.752 120.489 121.223 0.030 0.000 2.592 40 L HA 0.050 4.390 4.340 -0.000 0.000 0.227 40 L C 1.856 178.710 176.870 -0.026 0.000 1.127 40 L CA 0.811 55.618 54.840 -0.055 0.000 0.884 40 L CB -0.157 41.859 42.059 -0.072 0.000 1.065 40 L HN 0.013 nan 8.230 nan 0.000 0.457 41 S N -0.133 115.565 115.700 -0.004 0.000 2.368 41 S HA -0.324 4.146 4.470 -0.000 0.000 0.226 41 S C 1.854 176.453 174.600 -0.002 0.000 1.044 41 S CA 1.757 59.957 58.200 0.001 0.000 1.062 41 S CB -0.209 62.989 63.200 -0.003 0.000 0.931 41 S HN 0.454 nan 8.310 nan 0.000 0.440 42 Q N 1.615 121.409 119.800 -0.010 0.000 2.002 42 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 42 Q C 2.254 178.253 176.000 -0.002 0.000 0.988 42 Q CA 2.252 58.042 55.803 -0.022 0.000 0.843 42 Q CB -0.861 27.865 28.738 -0.021 0.000 0.908 42 Q HN 0.444 nan 8.270 nan 0.000 0.420 43 S N -0.036 115.708 115.700 0.074 0.000 2.359 43 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 43 S C 1.924 176.684 174.600 0.266 0.000 1.035 43 S CA 1.482 59.832 58.200 0.251 0.000 1.018 43 S CB -0.466 62.918 63.200 0.306 0.000 0.876 43 S HN 0.437 nan 8.310 nan 0.000 0.448 44 I N 1.587 122.268 120.570 0.185 0.000 2.264 44 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 44 I C 2.603 178.765 176.117 0.075 0.000 1.111 44 I CA 1.130 62.555 61.300 0.209 0.000 1.382 44 I CB -0.416 37.651 38.000 0.112 0.000 1.060 44 I HN 0.277 nan 8.210 nan 0.000 0.418 45 A N -0.075 122.739 122.820 -0.011 0.000 1.898 45 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 45 A C 2.335 179.804 177.584 -0.192 0.000 1.181 45 A CA 1.756 53.742 52.037 -0.084 0.000 0.620 45 A CB -0.523 18.428 19.000 -0.080 0.000 0.819 45 A HN 0.476 nan 8.150 nan 0.000 0.442 46 E N -1.752 118.278 120.200 -0.283 0.000 2.072 46 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 46 E C 0.991 177.108 176.600 -0.804 0.000 0.982 46 E CA 1.152 57.178 56.400 -0.625 0.000 0.803 46 E CB -0.031 29.108 29.700 -0.934 0.000 0.755 46 E HN 0.635 nan 8.360 nan 0.000 0.453 47 F N -1.932 117.869 119.950 -0.248 0.000 2.752 47 F HA 0.206 4.732 4.527 -0.000 0.000 0.310 47 F C 1.173 176.573 175.800 -0.667 0.000 1.097 47 F CA -0.005 57.711 58.000 -0.474 0.000 1.238 47 F CB 0.732 39.366 39.000 -0.611 0.000 1.061 47 F HN 0.033 nan 8.300 nan 0.000 0.591 48 H N -0.981 118.083 119.070 -0.010 0.000 2.649 48 H HA 0.338 4.893 4.556 -0.000 0.000 0.258 48 H C -0.284 174.948 175.328 -0.160 0.000 1.165 48 H CA 0.095 56.127 56.048 -0.027 0.000 1.006 48 H CB 0.342 30.188 29.762 0.141 0.000 1.743 48 H HN -0.101 nan 8.280 nan 0.000 0.609 49 T N 1.295 115.662 114.554 -0.312 0.000 2.794 49 T HA 0.460 4.810 4.350 -0.000 0.000 0.280 49 T C -0.575 173.819 174.700 -0.511 0.000 0.987 49 T CA -0.342 61.617 62.100 -0.235 0.000 0.993 49 T CB 1.256 70.047 68.868 -0.128 0.000 0.939 49 T HN 0.072 nan 8.240 nan 0.000 0.449 50 Y N 0.789 121.077 120.300 -0.020 0.000 2.536 50 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 50 Y C 0.995 176.879 175.900 -0.026 0.000 1.000 50 Y CA -1.318 56.764 58.100 -0.029 0.000 1.051 50 Y CB 1.310 39.745 38.460 -0.041 0.000 1.259 50 Y HN 0.489 nan 8.280 nan 0.000 0.468 56 R N -0.076 120.432 120.500 0.013 0.000 2.457 56 R HA 0.730 5.070 4.340 -0.000 0.000 0.284 56 R C -0.155 176.140 176.300 -0.007 0.000 1.024 56 R CA -0.410 55.693 56.100 0.004 0.000 1.025 56 R CB 1.668 31.966 30.300 -0.004 0.000 1.063 56 R HN 0.511 nan 8.270 nan 0.000 0.493 57 C N 0.053 119.345 119.300 -0.013 0.000 2.609 57 C HA 0.778 5.237 4.460 -0.000 0.000 0.313 57 C C -0.301 174.595 174.990 -0.156 0.000 1.175 57 C CA -0.589 58.407 59.018 -0.037 0.000 1.434 57 C CB 1.286 29.049 27.740 0.038 0.000 2.005 57 C HN 0.952 nan 8.230 nan 0.000 0.471 58 S N 2.816 118.325 115.700 -0.318 0.000 2.595 58 S HA 0.900 5.370 4.470 -0.000 0.000 0.281 58 S C -0.805 173.429 174.600 -0.610 0.000 1.117 58 S CA -0.467 57.319 58.200 -0.690 0.000 0.873 58 S CB 1.791 64.502 63.200 -0.816 0.000 1.108 58 S HN 1.502 nan 8.310 nan 0.000 0.477 59 S N 0.222 115.395 115.700 -0.879 0.000 2.537 59 S HA 0.671 5.140 4.470 -0.000 0.000 0.270 59 S C -2.075 172.323 174.600 -0.337 0.000 1.142 59 S CA -0.671 57.224 58.200 -0.508 0.000 0.870 59 S CB 1.291 64.198 63.200 -0.488 0.000 1.112 59 S HN 1.059 nan 8.310 nan 0.000 0.466 60 L N 4.491 125.648 121.223 -0.109 0.000 2.362 60 L HA 0.820 5.160 4.340 -0.000 0.000 0.275 60 L C -1.959 174.909 176.870 -0.004 0.000 0.998 60 L CA -0.299 54.523 54.840 -0.030 0.000 0.820 60 L CB 1.243 43.300 42.059 -0.004 0.000 1.270 60 L HN 0.616 nan 8.230 nan 0.000 0.415 61 L N 4.702 125.939 121.223 0.024 0.000 2.342 61 L HA 0.977 5.317 4.340 -0.000 0.000 0.271 61 L C -0.204 176.678 176.870 0.021 0.000 1.008 61 L CA -0.239 54.627 54.840 0.043 0.000 0.818 61 L CB 1.911 44.025 42.059 0.092 0.000 1.296 61 L HN 0.815 nan 8.230 nan 0.000 0.427 62 A N 1.846 124.683 122.820 0.028 0.000 2.435 62 A HA 0.882 5.202 4.320 -0.000 0.000 0.304 62 A C -1.274 176.338 177.584 0.047 0.000 1.064 62 A CA -0.494 51.561 52.037 0.031 0.000 0.727 62 A CB 1.854 20.864 19.000 0.016 0.000 1.284 62 A HN 0.580 nan 8.150 nan 0.000 0.415 63 Q N 0.894 120.731 119.800 0.062 0.000 2.268 63 Q HA 0.447 4.787 4.340 -0.000 0.000 0.266 63 Q C -0.961 175.075 176.000 0.060 0.000 1.006 63 Q CA -0.312 55.526 55.803 0.058 0.000 0.824 63 Q CB 1.431 30.209 28.738 0.067 0.000 1.306 63 Q HN 0.794 nan 8.270 nan 0.000 0.424 64 R N 3.983 124.506 120.500 0.038 0.000 2.441 64 R HA 0.615 4.955 4.340 -0.000 0.000 0.284 64 R C -0.796 175.493 176.300 -0.019 0.000 1.070 64 R CA -0.179 55.931 56.100 0.016 0.000 1.047 64 R CB 0.610 30.894 30.300 -0.027 0.000 1.016 64 R HN 0.770 nan 8.270 nan 0.000 0.477 65 I N 3.694 124.244 120.570 -0.035 0.000 2.499 65 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 65 I C -0.291 175.774 176.117 -0.086 0.000 1.048 65 I CA -0.820 60.468 61.300 -0.021 0.000 1.062 65 I CB 2.070 40.099 38.000 0.050 0.000 1.238 65 I HN 0.606 nan 8.210 nan 0.000 0.426 66 H N 5.753 124.895 119.070 0.119 0.000 2.640 66 H HA 0.606 5.162 4.556 -0.000 0.000 0.220 66 H C -0.255 175.146 175.328 0.122 0.000 1.852 66 H CA -0.054 56.065 56.048 0.117 0.000 1.275 66 H CB 0.290 30.070 29.762 0.029 0.000 1.675 66 H HN 0.681 nan 8.280 nan 0.000 0.523 67 A N 2.043 124.971 122.820 0.180 0.000 2.606 67 A HA 0.547 4.867 4.320 -0.000 0.000 0.293 67 A C -2.941 174.729 177.584 0.143 0.000 1.082 67 A CA -1.711 50.413 52.037 0.145 0.000 0.685 67 A CB 1.662 20.723 19.000 0.101 0.000 1.284 67 A HN 0.051 nan 8.150 nan 0.000 0.408 68 P HA 0.249 nan 4.420 nan 0.000 0.275 68 P C -1.902 175.442 177.300 0.074 0.000 1.228 68 P CA -1.202 61.954 63.100 0.093 0.000 0.786 68 P CB 0.598 32.344 31.700 0.077 0.000 0.927 69 P HA -0.222 nan 4.420 nan 0.000 0.218 69 P C 1.329 178.677 177.300 0.080 0.000 1.149 69 P CA 1.395 64.518 63.100 0.037 0.000 0.817 69 P CB 0.056 31.733 31.700 -0.038 0.000 0.785 70 E N 0.178 120.420 120.200 0.071 0.000 2.085 70 E HA -0.136 4.213 4.350 -0.000 0.000 0.194 70 E C 1.756 178.439 176.600 0.137 0.000 0.994 70 E CA 1.650 58.128 56.400 0.129 0.000 0.801 70 E CB -0.860 28.893 29.700 0.089 0.000 0.743 70 E HN 0.138 nan 8.360 nan 0.000 0.453 71 T N 0.750 115.358 114.554 0.089 0.000 2.684 71 T HA -0.125 4.224 4.350 -0.000 0.000 0.267 71 T C 2.029 176.760 174.700 0.051 0.000 1.036 71 T CA 1.567 63.705 62.100 0.062 0.000 1.148 71 T CB -0.275 68.626 68.868 0.055 0.000 0.863 71 T HN 0.019 nan 8.240 nan 0.000 0.436 72 V N 0.506 120.461 119.914 0.069 0.000 2.358 72 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 72 V C 2.021 178.150 176.094 0.059 0.000 1.047 72 V CA 1.258 63.582 62.300 0.040 0.000 1.035 72 V CB -0.605 31.253 31.823 0.059 0.000 0.658 72 V HN 0.686 nan 8.190 nan 0.000 0.452 73 W N 1.368 122.628 121.300 -0.066 0.000 2.363 73 W HA -0.242 4.418 4.660 -0.000 0.000 0.296 73 W C 2.688 179.180 176.519 -0.043 0.000 1.212 73 W CA 1.889 59.195 57.345 -0.064 0.000 1.260 73 W CB -0.189 29.233 29.460 -0.063 0.000 1.131 73 W HN 0.495 nan 8.180 nan 0.000 0.530 74 S N 0.233 115.884 115.700 -0.082 0.000 2.419 74 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 74 S C 1.601 176.072 174.600 -0.215 0.000 1.016 74 S CA 1.602 59.696 58.200 -0.178 0.000 0.974 74 S CB -0.729 62.448 63.200 -0.039 0.000 0.786 74 S HN 0.094 nan 8.310 nan 0.000 0.492 75 V N 0.933 120.737 119.914 -0.184 0.000 2.500 75 V HA 0.015 4.134 4.120 -0.000 0.000 0.243 75 V C 2.628 178.571 176.094 -0.253 0.000 1.039 75 V CA 1.071 63.266 62.300 -0.176 0.000 1.053 75 V CB -0.534 31.196 31.823 -0.154 0.000 0.695 75 V HN 0.424 nan 8.190 nan 0.000 0.463 76 V N 1.842 121.548 119.914 -0.345 0.000 2.332 76 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 76 V C 2.668 178.564 176.094 -0.330 0.000 1.055 76 V CA 2.638 64.748 62.300 -0.317 0.000 1.038 76 V CB -0.887 30.850 31.823 -0.144 0.000 0.651 76 V HN 0.716 nan 8.190 nan 0.000 0.450 77 R N 0.046 120.114 120.500 -0.720 0.000 2.235 77 R HA -0.038 4.302 4.340 -0.000 0.000 0.213 77 R C 1.007 177.141 176.300 -0.276 0.000 1.059 77 R CA 0.490 56.109 56.100 -0.802 0.000 0.997 77 R CB -0.175 29.251 30.300 -1.457 0.000 0.884 77 R HN 0.206 nan 8.270 nan 0.000 0.462 78 R N 1.626 122.023 120.500 -0.171 0.000 2.893 78 R HA 0.019 4.359 4.340 -0.000 0.000 0.243 78 R C 0.131 176.456 176.300 0.040 0.000 1.481 78 R CA -0.347 55.735 56.100 -0.030 0.000 1.250 78 R CB -0.318 29.956 30.300 -0.043 0.000 1.213 78 R HN 0.248 nan 8.270 nan 0.000 0.609 79 F N 2.514 122.451 119.950 -0.023 0.000 2.250 79 F HA -0.206 4.320 4.527 -0.000 0.000 0.301 79 F C 1.527 177.235 175.800 -0.153 0.000 1.077 79 F CA 1.765 59.744 58.000 -0.035 0.000 1.348 79 F CB 0.325 39.380 39.000 0.092 0.000 1.040 79 F HN 0.399 nan 8.300 nan 0.000 0.509 80 D N -0.335 119.966 120.400 -0.165 0.000 2.349 80 D HA -0.083 4.557 4.640 -0.000 0.000 0.224 80 D C 0.811 176.924 176.300 -0.312 0.000 1.029 80 D CA 0.439 54.169 54.000 -0.450 0.000 0.879 80 D CB -0.522 39.990 40.800 -0.480 0.000 0.906 80 D HN 0.350 nan 8.370 nan 0.000 0.528 81 R N 0.612 120.987 120.500 -0.209 0.000 2.772 81 R HA 0.205 4.545 4.340 -0.000 0.000 0.358 81 R C -1.816 174.404 176.300 -0.134 0.000 1.143 81 R CA -0.985 55.024 56.100 -0.151 0.000 1.153 81 R CB 1.041 31.295 30.300 -0.076 0.000 1.329 81 R HN 0.074 nan 8.270 nan 0.000 0.615 82 P HA -0.247 nan 4.420 nan 0.000 0.221 82 P C 1.050 178.154 177.300 -0.326 0.000 1.145 82 P CA 1.174 64.094 63.100 -0.299 0.000 0.795 82 P CB 0.332 31.772 31.700 -0.433 0.000 0.775 83 Q N -0.471 119.189 119.800 -0.233 0.000 2.439 83 Q HA -0.112 4.228 4.340 -0.000 0.000 0.211 83 Q C 1.741 177.663 176.000 -0.130 0.000 0.978 83 Q CA 1.001 56.691 55.803 -0.190 0.000 0.897 83 Q CB -0.968 27.680 28.738 -0.149 0.000 0.956 83 Q HN 0.221 nan 8.270 nan 0.000 0.483 84 I N 0.766 121.297 120.570 -0.065 0.000 2.315 84 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 84 I C 1.831 177.999 176.117 0.085 0.000 1.117 84 I CA 1.400 62.711 61.300 0.019 0.000 1.404 84 I CB -0.782 37.257 38.000 0.065 0.000 1.071 84 I HN 0.380 nan 8.210 nan 0.000 0.419 85 Y N -0.542 119.721 120.300 -0.062 0.000 2.448 85 Y HA 0.440 4.990 4.550 -0.000 0.000 0.257 85 Y C 0.641 176.522 175.900 -0.032 0.000 1.089 85 Y CA -1.100 56.977 58.100 -0.039 0.000 1.245 85 Y CB -0.435 38.013 38.460 -0.020 0.000 1.282 85 Y HN -0.235 nan 8.280 nan 0.000 0.529 86 K N 1.944 121.957 120.400 -0.646 0.000 2.297 86 K HA 0.044 4.364 4.320 -0.000 0.000 0.286 86 K C 0.086 176.557 176.600 -0.216 0.000 1.053 86 K CA -0.132 55.859 56.287 -0.493 0.000 0.940 86 K CB 0.822 32.995 32.500 -0.545 0.000 1.019 86 K HN 0.350 nan 8.250 nan 0.000 0.475 87 H N 2.391 121.308 119.070 -0.256 0.000 2.319 87 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 87 H C 0.521 175.639 175.328 -0.351 0.000 1.097 87 H CA 2.089 57.924 56.048 -0.354 0.000 1.285 87 H CB 0.173 29.589 29.762 -0.577 0.000 1.368 87 H HN 0.565 nan 8.280 nan 0.000 0.495 88 F N -0.394 119.538 119.950 -0.030 0.000 2.695 88 F HA 0.273 4.800 4.527 -0.000 0.000 0.303 88 F C 0.178 175.919 175.800 -0.098 0.000 1.091 88 F CA -0.216 57.750 58.000 -0.056 0.000 1.300 88 F CB 0.371 39.385 39.000 0.022 0.000 1.071 88 F HN 0.003 nan 8.300 nan 0.000 0.578 89 I N 1.134 121.713 120.570 0.015 0.000 2.379 89 I HA 0.053 4.223 4.170 -0.000 0.000 0.290 89 I C 1.029 177.095 176.117 -0.085 0.000 1.063 89 I CA 0.082 61.344 61.300 -0.064 0.000 1.351 89 I CB 1.376 39.285 38.000 -0.152 0.000 1.410 89 I HN 0.122 nan 8.210 nan 0.000 0.505 90 K N 3.506 123.865 120.400 -0.068 0.000 2.166 90 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 90 K C 0.484 177.032 176.600 -0.086 0.000 1.052 90 K CA 0.607 56.852 56.287 -0.070 0.000 0.969 90 K CB 0.260 32.729 32.500 -0.052 0.000 0.761 90 K HN 0.773 nan 8.250 nan 0.000 0.459 91 S N -1.444 114.197 115.700 -0.099 0.000 2.656 91 S HA 0.478 4.948 4.470 -0.000 0.000 0.273 91 S C -1.491 173.022 174.600 -0.146 0.000 1.168 91 S CA -1.194 56.938 58.200 -0.113 0.000 0.817 91 S CB 1.929 65.074 63.200 -0.091 0.000 1.146 91 S HN 0.146 nan 8.310 nan 0.000 0.475 92 C N 1.361 120.563 119.300 -0.164 0.000 2.551 92 C HA 0.729 5.189 4.460 -0.000 0.000 0.332 92 C C -1.299 173.574 174.990 -0.195 0.000 1.139 92 C CA -0.337 58.552 59.018 -0.215 0.000 1.328 92 C CB -0.103 27.465 27.740 -0.287 0.000 1.903 92 C HN 1.007 nan 8.230 nan 0.000 0.459 93 N N 3.216 121.807 118.700 -0.181 0.000 2.362 93 N HA 0.819 5.559 4.740 -0.000 0.000 0.298 93 N C -0.959 174.447 175.510 -0.174 0.000 1.048 93 N CA -0.571 52.391 53.050 -0.147 0.000 0.858 93 N CB 2.151 40.583 38.487 -0.092 0.000 1.218 93 N HN 0.487 nan 8.380 nan 0.000 0.488 94 V N 0.192 120.010 119.914 -0.161 0.000 3.165 94 V HA 0.516 4.636 4.120 -0.000 0.000 0.309 94 V C -0.458 175.637 176.094 0.001 0.000 1.267 94 V CA -0.620 61.574 62.300 -0.177 0.000 1.067 94 V CB 2.293 33.793 31.823 -0.539 0.000 1.082 94 V HN 0.873 nan 8.190 nan 0.000 0.451 95 S N 0.719 116.515 115.700 0.160 0.000 2.681 95 S HA 0.492 4.962 4.470 -0.000 0.000 0.270 95 S C -0.279 174.415 174.600 0.157 0.000 1.209 95 S CA -0.589 57.706 58.200 0.158 0.000 0.988 95 S CB 0.755 64.067 63.200 0.188 0.000 1.006 95 S HN 0.620 nan 8.310 nan 0.000 0.558 96 E N 1.341 121.603 120.200 0.103 0.000 2.452 96 E HA 0.046 4.396 4.350 -0.000 0.000 0.261 96 E C -0.328 176.335 176.600 0.105 0.000 0.987 96 E CA 0.549 57.000 56.400 0.085 0.000 0.926 96 E CB -0.207 29.524 29.700 0.052 0.000 0.934 96 E HN 0.626 nan 8.360 nan 0.000 0.452 97 D N 1.336 121.795 120.400 0.098 0.000 2.697 97 D HA -0.259 4.381 4.640 -0.000 0.000 0.238 97 D C -0.121 176.239 176.300 0.101 0.000 1.152 97 D CA 0.485 54.534 54.000 0.081 0.000 0.666 97 D CB -1.797 39.027 40.800 0.039 0.000 1.037 97 D HN 0.379 nan 8.370 nan 0.000 0.423 98 F N 1.241 121.203 119.950 0.020 0.000 2.604 98 F HA -0.063 4.464 4.527 -0.000 0.000 0.390 98 F C 0.980 176.800 175.800 0.033 0.000 1.053 98 F CA 0.461 58.481 58.000 0.033 0.000 1.256 98 F CB 0.412 39.438 39.000 0.043 0.000 0.996 98 F HN -0.013 nan 8.300 nan 0.000 0.564 99 E N 7.288 126.982 120.200 -0.843 0.000 1.963 99 E HA 0.105 4.454 4.350 -0.000 0.000 0.274 99 E C -0.300 175.633 176.600 -1.111 0.000 1.061 99 E CA -0.417 55.533 56.400 -0.749 0.000 0.847 99 E CB 0.588 30.069 29.700 -0.365 0.000 1.083 99 E HN 0.638 nan 8.360 nan 0.000 0.402 100 M N 5.218 124.370 119.600 -0.747 0.000 2.618 100 M HA 0.125 4.605 4.480 -0.000 0.000 0.322 100 M C -0.711 175.464 176.300 -0.208 0.000 1.471 100 M CA 0.564 55.642 55.300 -0.370 0.000 1.450 100 M CB -0.207 32.386 32.600 -0.012 0.000 1.444 100 M HN 0.209 nan 8.290 nan 0.000 0.471 101 R N 2.358 122.728 120.500 -0.217 0.000 2.698 101 R HA 0.449 4.789 4.340 -0.000 0.000 0.275 101 R C -1.006 175.217 176.300 -0.128 0.000 1.001 101 R CA -1.074 54.946 56.100 -0.134 0.000 0.896 101 R CB 1.934 32.161 30.300 -0.121 0.000 1.218 101 R HN 0.283 nan 8.270 nan 0.000 0.462 102 V N 1.899 121.762 119.914 -0.086 0.000 2.790 102 V HA -0.060 4.060 4.120 -0.000 0.000 0.304 102 V C 1.524 177.581 176.094 -0.062 0.000 1.142 102 V CA 2.403 64.659 62.300 -0.073 0.000 1.282 102 V CB 0.627 32.433 31.823 -0.027 0.000 0.877 102 V HN 1.163 nan 8.190 nan 0.000 0.504 103 G N 2.688 111.454 108.800 -0.056 0.000 2.234 103 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 103 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 103 G C 0.535 175.434 174.900 -0.001 0.000 0.987 103 G CA 0.238 45.329 45.100 -0.016 0.000 0.625 103 G HN 1.502 nan 8.290 nan 0.000 0.532 104 C N 1.302 120.579 119.300 -0.038 0.000 2.705 104 C HA 0.807 5.267 4.460 -0.000 0.000 0.382 104 C C 1.088 176.200 174.990 0.203 0.000 1.322 104 C CA 0.437 59.510 59.018 0.091 0.000 2.290 104 C CB 0.532 28.334 27.740 0.103 0.000 2.650 104 C HN 1.340 nan 8.230 nan 0.000 0.695 105 T N -0.469 114.312 114.554 0.379 0.000 2.926 105 T HA 0.875 5.225 4.350 -0.000 0.000 0.289 105 T C -0.742 174.199 174.700 0.402 0.000 1.054 105 T CA -0.875 61.464 62.100 0.398 0.000 1.015 105 T CB 1.478 70.481 68.868 0.226 0.000 1.167 105 T HN 1.200 nan 8.240 nan 0.000 0.526 106 R N -0.069 120.555 120.500 0.207 0.000 2.707 106 R HA 0.613 4.953 4.340 -0.000 0.000 0.272 106 R C -1.986 174.261 176.300 -0.088 0.000 1.011 106 R CA -0.947 55.102 56.100 -0.086 0.000 0.893 106 R CB 1.480 31.504 30.300 -0.461 0.000 1.233 106 R HN 0.544 nan 8.270 nan 0.000 0.464 107 D N 2.439 122.768 120.400 -0.119 0.000 2.308 107 D HA 0.303 4.942 4.640 -0.000 0.000 0.242 107 D C -0.089 176.116 176.300 -0.159 0.000 1.059 107 D CA -0.436 53.500 54.000 -0.107 0.000 0.830 107 D CB 2.536 43.297 40.800 -0.066 0.000 1.161 107 D HN 0.429 nan 8.370 nan 0.000 0.494 108 V N 0.449 120.263 119.914 -0.166 0.000 2.630 108 V HA 0.561 4.680 4.120 -0.000 0.000 0.305 108 V C -0.170 175.847 176.094 -0.129 0.000 1.046 108 V CA -0.849 61.343 62.300 -0.180 0.000 0.934 108 V CB 2.031 33.718 31.823 -0.227 0.000 1.003 108 V HN 0.330 nan 8.190 nan 0.000 0.451 109 N N 2.387 121.017 118.700 -0.116 0.000 2.372 109 N HA 0.672 5.412 4.740 -0.000 0.000 0.291 109 N C -0.528 174.939 175.510 -0.072 0.000 1.024 109 N CA -0.274 52.724 53.050 -0.087 0.000 0.873 109 N CB 2.356 40.797 38.487 -0.077 0.000 1.206 109 N HN 0.932 nan 8.380 nan 0.000 0.486 110 V N -0.852 119.028 119.914 -0.056 0.000 3.019 110 V HA 0.639 4.759 4.120 -0.000 0.000 0.317 110 V C 0.682 176.767 176.094 -0.016 0.000 1.094 110 V CA -1.204 61.082 62.300 -0.022 0.000 1.000 110 V CB 1.228 33.038 31.823 -0.021 0.000 1.060 110 V HN 0.611 nan 8.190 nan 0.000 0.443 111 I N 0.454 121.040 120.570 0.028 0.000 2.993 111 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 111 I C 0.670 176.775 176.117 -0.018 0.000 1.215 111 I CA 0.372 61.685 61.300 0.023 0.000 1.393 111 I CB 0.274 38.327 38.000 0.089 0.000 1.371 111 I HN 0.686 nan 8.210 nan 0.000 0.602 112 S N 2.761 118.448 115.700 -0.021 0.000 2.584 112 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 112 S C 1.012 175.582 174.600 -0.050 0.000 1.346 112 S CA 0.297 58.472 58.200 -0.040 0.000 1.018 112 S CB 0.959 64.141 63.200 -0.030 0.000 0.899 112 S HN 1.309 nan 8.310 nan 0.000 0.542 113 G N 0.238 108.995 108.800 -0.072 0.000 2.184 113 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.206 113 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.206 113 G C -0.168 174.655 174.900 -0.128 0.000 0.995 113 G CA -0.292 44.763 45.100 -0.076 0.000 0.651 113 G HN 0.506 nan 8.290 nan 0.000 0.511 114 L N -0.262 120.859 121.223 -0.170 0.000 2.365 114 L HA 0.545 4.885 4.340 -0.000 0.000 0.267 114 L C -0.837 175.883 176.870 -0.250 0.000 1.033 114 L CA -2.160 52.538 54.840 -0.235 0.000 0.802 114 L CB 0.749 42.658 42.059 -0.250 0.000 1.267 114 L HN -0.179 nan 8.230 nan 0.000 0.457 115 P HA -0.005 nan 4.420 nan 0.000 0.220 115 P C -0.438 176.730 177.300 -0.220 0.000 1.148 115 P CA 0.738 63.636 63.100 -0.337 0.000 0.803 115 P CB 0.308 31.698 31.700 -0.516 0.000 0.782 116 A N -0.092 122.613 122.820 -0.191 0.000 2.515 116 A HA 0.458 4.778 4.320 -0.000 0.000 0.296 116 A C 0.308 177.819 177.584 -0.122 0.000 1.094 116 A CA -0.674 51.276 52.037 -0.145 0.000 0.718 116 A CB 0.823 19.725 19.000 -0.163 0.000 1.307 116 A HN 0.115 nan 8.150 nan 0.000 0.408 117 N N -0.137 118.503 118.700 -0.101 0.000 2.184 117 N HA 0.080 4.820 4.740 -0.000 0.000 0.206 117 N C 0.002 175.464 175.510 -0.081 0.000 1.151 117 N CA 0.356 53.354 53.050 -0.086 0.000 0.878 117 N CB 1.053 39.497 38.487 -0.073 0.000 1.014 117 N HN 0.515 nan 8.380 nan 0.000 0.512 118 T N -0.308 114.193 114.554 -0.089 0.000 2.900 118 T HA 0.417 4.767 4.350 -0.000 0.000 0.303 118 T C -1.918 172.719 174.700 -0.105 0.000 1.142 118 T CA -0.400 61.648 62.100 -0.087 0.000 1.007 118 T CB 2.206 71.032 68.868 -0.070 0.000 1.156 118 T HN 0.015 nan 8.240 nan 0.000 0.490 119 S N 1.199 116.840 115.700 -0.098 0.000 2.575 119 S HA 0.679 5.148 4.470 -0.000 0.000 0.278 119 S C -1.360 173.209 174.600 -0.051 0.000 1.139 119 S CA -0.784 57.361 58.200 -0.092 0.000 0.954 119 S CB 1.302 64.445 63.200 -0.095 0.000 1.054 119 S HN 0.789 nan 8.310 nan 0.000 0.483 120 R N 3.174 123.674 120.500 -0.001 0.000 2.255 120 R HA 0.598 4.938 4.340 -0.000 0.000 0.326 120 R C -0.855 175.518 176.300 0.123 0.000 0.986 120 R CA -0.068 56.060 56.100 0.046 0.000 0.847 120 R CB 0.442 30.778 30.300 0.060 0.000 1.111 120 R HN 0.721 nan 8.270 nan 0.000 0.452 121 E N 2.620 122.913 120.200 0.155 0.000 2.369 121 E HA 0.474 4.824 4.350 -0.000 0.000 0.270 121 E C -1.081 175.774 176.600 0.425 0.000 0.909 121 E CA -1.176 55.408 56.400 0.308 0.000 0.775 121 E CB 2.610 32.446 29.700 0.227 0.000 1.270 121 E HN 0.450 nan 8.360 nan 0.000 0.445 122 R N 1.821 122.609 120.500 0.480 0.000 2.621 122 R HA 0.379 4.719 4.340 -0.000 0.000 0.292 122 R C -1.464 174.983 176.300 0.246 0.000 0.969 122 R CA -0.902 55.400 56.100 0.337 0.000 0.887 122 R CB 1.065 31.495 30.300 0.216 0.000 1.180 122 R HN 0.409 nan 8.270 nan 0.000 0.450 123 L N 4.348 125.455 121.223 -0.193 0.000 2.313 123 L HA 0.235 4.575 4.340 -0.000 0.000 0.282 123 L C -0.089 176.733 176.870 -0.081 0.000 1.092 123 L CA 0.559 55.163 54.840 -0.393 0.000 0.831 123 L CB 1.108 42.575 42.059 -0.987 0.000 1.159 123 L HN 0.740 nan 8.230 nan 0.000 0.442 124 D N 4.485 124.917 120.400 0.054 0.000 2.323 124 D HA 0.215 4.855 4.640 -0.000 0.000 0.218 124 D C -0.023 176.308 176.300 0.053 0.000 0.973 124 D CA 0.977 55.017 54.000 0.066 0.000 0.890 124 D CB 0.411 41.270 40.800 0.099 0.000 1.011 124 D HN 0.368 nan 8.370 nan 0.000 0.499 125 L N 0.374 121.641 121.223 0.073 0.000 2.434 125 L HA 0.532 4.872 4.340 -0.000 0.000 0.260 125 L C -1.486 175.442 176.870 0.097 0.000 0.983 125 L CA -0.942 53.945 54.840 0.078 0.000 0.820 125 L CB 3.119 45.233 42.059 0.092 0.000 1.361 125 L HN -0.194 nan 8.230 nan 0.000 0.410 126 L N 2.555 123.839 121.223 0.100 0.000 2.753 126 L HA 0.475 4.815 4.340 -0.000 0.000 0.259 126 L C -1.885 175.083 176.870 0.163 0.000 0.958 126 L CA -0.002 54.941 54.840 0.171 0.000 0.955 126 L CB 1.602 43.730 42.059 0.114 0.000 1.317 126 L HN 0.506 nan 8.230 nan 0.000 0.436 127 D N 2.957 123.464 120.400 0.178 0.000 2.469 127 D HA 0.302 4.942 4.640 -0.000 0.000 0.251 127 D C -0.105 176.209 176.300 0.023 0.000 1.173 127 D CA -0.166 53.868 54.000 0.056 0.000 0.882 127 D CB 1.518 42.298 40.800 -0.033 0.000 1.129 127 D HN 0.540 nan 8.370 nan 0.000 0.549 128 D N 2.074 122.550 120.400 0.127 0.000 2.317 128 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 128 D C 0.839 177.065 176.300 -0.123 0.000 0.966 128 D CA 0.405 54.504 54.000 0.166 0.000 0.876 128 D CB 0.611 41.587 40.800 0.293 0.000 0.927 128 D HN 0.492 nan 8.370 nan 0.000 0.519 129 D N 0.407 120.733 120.400 -0.123 0.000 2.149 129 D HA -0.013 4.626 4.640 -0.000 0.000 0.201 129 D C 1.700 177.852 176.300 -0.248 0.000 0.972 129 D CA 0.708 54.618 54.000 -0.149 0.000 0.835 129 D CB 0.237 40.987 40.800 -0.083 0.000 0.966 129 D HN 0.242 nan 8.370 nan 0.000 0.476 130 R N -0.259 120.057 120.500 -0.306 0.000 2.404 130 R HA 0.285 4.625 4.340 -0.000 0.000 0.237 130 R C -0.038 175.908 176.300 -0.590 0.000 0.907 130 R CA -0.288 55.613 56.100 -0.332 0.000 1.063 130 R CB 1.004 31.194 30.300 -0.184 0.000 1.134 130 R HN -0.051 nan 8.270 nan 0.000 0.529 131 R N 0.607 120.531 120.500 -0.959 0.000 3.201 131 R HA -0.107 4.233 4.340 -0.000 0.000 0.254 131 R C -1.266 174.347 176.300 -1.146 0.000 0.978 131 R CA 0.242 55.239 56.100 -1.837 0.000 0.661 131 R CB -1.904 27.522 30.300 -1.458 0.000 1.170 131 R HN -0.026 nan 8.270 nan 0.000 0.430 132 V N 0.040 119.532 119.914 -0.704 0.000 2.588 132 V HA 0.671 4.791 4.120 -0.000 0.000 0.304 132 V C 0.345 176.514 176.094 0.125 0.000 1.042 132 V CA -0.403 61.697 62.300 -0.333 0.000 0.877 132 V CB 2.218 33.695 31.823 -0.577 0.000 0.996 132 V HN 0.379 nan 8.190 nan 0.000 0.425 133 T N 2.259 116.947 114.554 0.224 0.000 2.816 133 T HA 0.899 5.249 4.350 -0.000 0.000 0.299 133 T C -0.553 174.289 174.700 0.236 0.000 1.230 133 T CA 0.149 62.417 62.100 0.281 0.000 1.007 133 T CB 2.042 71.117 68.868 0.344 0.000 1.289 133 T HN 1.319 nan 8.240 nan 0.000 0.508 134 G N 1.078 110.042 108.800 0.273 0.000 2.489 134 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 134 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 134 G C -1.840 173.292 174.900 0.386 0.000 1.487 134 G CA -0.396 44.885 45.100 0.302 0.000 0.795 134 G HN 1.015 nan 8.290 nan 0.000 0.513 135 F N -1.098 118.992 119.950 0.232 0.000 2.715 135 F HA 0.911 5.437 4.527 -0.000 0.000 0.318 135 F C -0.529 175.425 175.800 0.257 0.000 1.141 135 F CA -1.402 56.752 58.000 0.257 0.000 0.950 135 F CB 1.463 40.713 39.000 0.417 0.000 1.374 135 F HN 0.531 nan 8.300 nan 0.000 0.477 136 S N 0.930 116.839 115.700 0.349 0.000 2.542 136 S HA 0.713 5.183 4.470 -0.000 0.000 0.293 136 S C -0.877 173.994 174.600 0.452 0.000 1.089 136 S CA -0.698 57.647 58.200 0.241 0.000 0.961 136 S CB 1.689 65.008 63.200 0.198 0.000 1.062 136 S HN 0.577 nan 8.310 nan 0.000 0.483 137 I N 2.107 122.923 120.570 0.411 0.000 2.353 137 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 137 I C 0.911 177.235 176.117 0.345 0.000 0.992 137 I CA -0.327 61.215 61.300 0.404 0.000 1.268 137 I CB 1.440 39.671 38.000 0.384 0.000 1.387 137 I HN 0.480 nan 8.210 nan 0.000 0.478 143 R N 2.887 123.520 120.500 0.221 0.000 2.276 143 R HA 0.128 4.468 4.340 -0.000 0.000 0.203 143 R C 0.588 176.990 176.300 0.169 0.000 1.017 143 R CA 0.543 56.719 56.100 0.127 0.000 1.010 143 R CB 0.408 30.725 30.300 0.030 0.000 0.900 143 R HN 0.481 nan 8.270 nan 0.000 0.469 144 L N 2.328 123.759 121.223 0.347 0.000 3.036 144 L HA 0.205 4.545 4.340 -0.000 0.000 0.237 144 L C 0.014 177.006 176.870 0.204 0.000 1.319 144 L CA -0.609 54.403 54.840 0.286 0.000 1.112 144 L CB -0.105 42.082 42.059 0.212 0.000 1.480 144 L HN 0.051 nan 8.230 nan 0.000 0.506 145 R N -0.427 120.045 120.500 -0.048 0.000 2.537 145 R HA 0.044 4.384 4.340 -0.000 0.000 0.280 145 R C 0.387 176.660 176.300 -0.044 0.000 1.058 145 R CA 0.366 56.298 56.100 -0.280 0.000 1.057 145 R CB -0.199 29.984 30.300 -0.195 0.000 0.973 145 R HN 0.350 nan 8.270 nan 0.000 0.438 146 N N -0.032 118.646 118.700 -0.036 0.000 2.741 146 N HA -0.309 4.431 4.740 -0.000 0.000 0.251 146 N C -1.151 174.428 175.510 0.115 0.000 1.112 146 N CA 0.748 53.826 53.050 0.047 0.000 0.750 146 N CB -0.972 37.528 38.487 0.022 0.000 1.119 146 N HN 0.664 nan 8.380 nan 0.000 0.561 147 Y N 2.095 122.425 120.300 0.050 0.000 2.526 147 Y HA 0.174 4.724 4.550 -0.000 0.000 0.330 147 Y C 0.292 176.187 175.900 -0.007 0.000 1.156 147 Y CA 0.590 58.715 58.100 0.043 0.000 1.419 147 Y CB 0.544 39.040 38.460 0.060 0.000 1.250 147 Y HN 0.006 nan 8.280 nan 0.000 0.540 148 K N 4.324 124.450 120.400 -0.456 0.000 2.513 148 K HA 0.545 4.864 4.320 -0.000 0.000 0.251 148 K C -1.549 174.712 176.600 -0.564 0.000 0.939 148 K CA -0.599 55.470 56.287 -0.364 0.000 0.793 148 K CB 1.213 33.642 32.500 -0.117 0.000 1.241 148 K HN 0.721 nan 8.250 nan 0.000 0.431 149 S N 1.138 116.530 115.700 -0.513 0.000 2.599 149 S HA 0.746 5.216 4.470 -0.000 0.000 0.287 149 S C -1.143 173.451 174.600 -0.011 0.000 1.105 149 S CA -0.699 57.349 58.200 -0.253 0.000 0.899 149 S CB 1.970 65.050 63.200 -0.200 0.000 1.100 149 S HN 0.232 nan 8.310 nan 0.000 0.482 150 V N 1.515 121.533 119.914 0.174 0.000 2.638 150 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 150 V C -0.632 175.666 176.094 0.339 0.000 1.052 150 V CA -0.441 61.986 62.300 0.211 0.000 0.885 150 V CB 2.123 34.021 31.823 0.124 0.000 0.999 150 V HN 1.077 nan 8.190 nan 0.000 0.424 151 T N 3.069 117.797 114.554 0.290 0.000 2.792 151 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 151 T C -0.128 174.690 174.700 0.195 0.000 0.990 151 T CA -0.498 61.782 62.100 0.300 0.000 0.960 151 T CB 1.507 70.561 68.868 0.311 0.000 0.939 151 T HN 0.915 nan 8.240 nan 0.000 0.439 152 T N -0.246 114.421 114.554 0.189 0.000 2.876 152 T HA 0.751 5.101 4.350 -0.000 0.000 0.289 152 T C -0.710 173.869 174.700 -0.201 0.000 1.014 152 T CA -0.746 61.317 62.100 -0.061 0.000 0.986 152 T CB 1.327 70.179 68.868 -0.028 0.000 1.021 152 T HN 0.287 nan 8.240 nan 0.000 0.458 153 V N 4.041 123.660 119.914 -0.493 0.000 2.448 153 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 153 V C -0.560 175.132 176.094 -0.670 0.000 1.025 153 V CA -0.771 61.325 62.300 -0.340 0.000 0.859 153 V CB 1.226 33.000 31.823 -0.082 0.000 0.988 153 V HN 0.941 nan 8.190 nan 0.000 0.431 154 H N 3.950 122.994 119.070 -0.044 0.000 2.529 154 H HA 0.446 5.002 4.556 -0.000 0.000 0.348 154 H C -0.269 174.917 175.328 -0.237 0.000 1.079 154 H CA -0.732 55.227 56.048 -0.149 0.000 1.198 154 H CB 2.152 31.853 29.762 -0.102 0.000 1.521 154 H HN 0.553 nan 8.280 nan 0.000 0.514 155 R N 2.753 123.077 120.500 -0.293 0.000 2.389 155 R HA 0.275 4.615 4.340 -0.000 0.000 0.295 155 R C -1.316 174.529 176.300 -0.759 0.000 1.075 155 R CA -0.132 55.748 56.100 -0.366 0.000 1.005 155 R CB 0.299 30.425 30.300 -0.291 0.000 0.987 155 R HN 0.340 nan 8.270 nan 0.000 0.452 156 F N 2.643 122.237 119.950 -0.593 0.000 2.539 156 F HA 0.365 4.892 4.527 -0.000 0.000 0.318 156 F C -0.010 175.173 175.800 -1.028 0.000 1.135 156 F CA -0.552 56.832 58.000 -1.028 0.000 0.915 156 F CB 2.130 40.011 39.000 -1.865 0.000 1.176 156 F HN 0.509 nan 8.300 nan 0.000 0.440 165 I N 2.435 123.207 120.570 0.337 0.000 2.775 165 I HA 0.777 4.947 4.170 -0.000 0.000 0.295 165 I C -1.817 174.561 176.117 0.435 0.000 1.287 165 I CA -0.361 61.101 61.300 0.270 0.000 1.029 165 I CB 1.313 39.381 38.000 0.114 0.000 1.282 165 I HN 0.790 nan 8.210 nan 0.000 0.426 166 W N 4.134 125.505 121.300 0.118 0.000 3.039 166 W HA 0.844 5.504 4.660 -0.000 0.000 0.354 166 W C -1.934 174.663 176.519 0.130 0.000 1.206 166 W CA -0.699 56.694 57.345 0.080 0.000 1.134 166 W CB 0.945 30.406 29.460 0.002 0.000 1.493 166 W HN 0.407 nan 8.180 nan 0.000 0.591 167 T N 1.414 116.106 114.554 0.230 0.000 2.907 167 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 167 T C -1.308 173.530 174.700 0.230 0.000 1.043 167 T CA -0.602 61.592 62.100 0.158 0.000 1.003 167 T CB 1.871 70.809 68.868 0.116 0.000 1.084 167 T HN 0.410 nan 8.240 nan 0.000 0.483 168 V N 2.417 122.515 119.914 0.307 0.000 2.540 168 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 168 V C -0.478 175.784 176.094 0.281 0.000 1.035 168 V CA -0.736 61.728 62.300 0.273 0.000 0.873 168 V CB 1.970 33.972 31.823 0.300 0.000 0.992 168 V HN 0.715 nan 8.190 nan 0.000 0.428 169 V N 6.191 126.222 119.914 0.195 0.000 2.417 169 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 169 V C -0.225 175.971 176.094 0.171 0.000 1.024 169 V CA -0.478 61.932 62.300 0.183 0.000 0.861 169 V CB 1.624 33.518 31.823 0.118 0.000 0.985 169 V HN 0.613 nan 8.190 nan 0.000 0.436 170 L N 4.420 125.760 121.223 0.194 0.000 2.317 170 L HA 0.712 5.052 4.340 -0.000 0.000 0.281 170 L C -0.211 176.677 176.870 0.030 0.000 1.024 170 L CA -0.331 54.522 54.840 0.022 0.000 0.810 170 L CB 1.878 43.857 42.059 -0.132 0.000 1.240 170 L HN 0.710 nan 8.230 nan 0.000 0.427 171 E N 2.104 122.311 120.200 0.012 0.000 2.275 171 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 171 E C -1.377 175.317 176.600 0.157 0.000 0.882 171 E CA -0.460 56.047 56.400 0.179 0.000 0.758 171 E CB 2.006 31.851 29.700 0.242 0.000 1.195 171 E HN 0.629 nan 8.360 nan 0.000 0.419 172 S N 2.774 118.661 115.700 0.311 0.000 2.634 172 S HA 0.775 5.245 4.470 -0.000 0.000 0.296 172 S C -1.032 173.701 174.600 0.222 0.000 1.104 172 S CA -0.719 57.638 58.200 0.261 0.000 0.920 172 S CB 1.035 64.518 63.200 0.471 0.000 1.111 172 S HN 0.595 nan 8.310 nan 0.000 0.493 173 Y N -1.692 118.538 120.300 -0.117 0.000 2.625 173 Y HA 0.862 5.412 4.550 -0.000 0.000 0.338 173 Y C -1.368 174.149 175.900 -0.639 0.000 1.123 173 Y CA -1.459 56.396 58.100 -0.408 0.000 1.046 173 Y CB 1.078 39.198 38.460 -0.567 0.000 1.299 173 Y HN 0.729 nan 8.280 nan 0.000 0.464 174 V N 2.541 122.200 119.914 -0.425 0.000 2.789 174 V HA 0.883 5.003 4.120 -0.000 0.000 0.311 174 V C -1.766 174.267 176.094 -0.102 0.000 1.073 174 V CA -0.663 61.420 62.300 -0.361 0.000 0.921 174 V CB 1.815 33.374 31.823 -0.441 0.000 1.009 174 V HN 0.996 nan 8.190 nan 0.000 0.426 175 V N 4.548 124.489 119.914 0.046 0.000 3.012 175 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 175 V C -1.633 174.514 176.094 0.088 0.000 1.166 175 V CA -0.594 61.785 62.300 0.131 0.000 0.974 175 V CB 2.594 34.604 31.823 0.313 0.000 1.040 175 V HN 0.995 nan 8.190 nan 0.000 0.428 176 D N 3.734 124.176 120.400 0.070 0.000 2.317 176 D HA 0.273 4.912 4.640 -0.000 0.000 0.234 176 D C -0.149 176.183 176.300 0.052 0.000 1.112 176 D CA 0.184 54.211 54.000 0.044 0.000 0.840 176 D CB 1.886 42.700 40.800 0.022 0.000 1.078 176 D HN 0.459 nan 8.370 nan 0.000 0.486 177 V N 4.154 124.101 119.914 0.054 0.000 2.439 177 V HA 0.216 4.336 4.120 -0.000 0.000 0.271 177 V C -2.299 173.814 176.094 0.030 0.000 1.040 177 V CA -1.301 61.030 62.300 0.051 0.000 1.002 177 V CB 0.545 32.401 31.823 0.056 0.000 1.000 177 V HN 0.321 nan 8.190 nan 0.000 0.477 178 P HA 0.059 nan 4.420 nan 0.000 0.266 178 P C -0.194 177.113 177.300 0.012 0.000 1.193 178 P CA 0.125 63.231 63.100 0.011 0.000 0.770 178 P CB 0.338 32.042 31.700 0.006 0.000 0.836 179 E N 1.158 121.363 120.200 0.009 0.000 2.414 179 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 179 E C 1.436 178.041 176.600 0.008 0.000 1.000 179 E CA 1.484 57.890 56.400 0.009 0.000 0.914 179 E CB 0.157 29.861 29.700 0.007 0.000 0.948 179 E HN 0.784 nan 8.360 nan 0.000 0.444 180 G N 4.069 112.874 108.800 0.009 0.000 2.299 180 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.237 180 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.237 180 G C 0.447 175.352 174.900 0.008 0.000 1.027 180 G CA 0.164 45.269 45.100 0.007 0.000 0.619 180 G HN 0.604 nan 8.290 nan 0.000 0.513 181 N N 0.907 119.613 118.700 0.011 0.000 2.453 181 N HA 0.376 5.116 4.740 -0.000 0.000 0.253 181 N C 0.275 175.796 175.510 0.019 0.000 1.252 181 N CA 0.670 53.727 53.050 0.013 0.000 0.917 181 N CB 0.727 39.225 38.487 0.017 0.000 1.117 181 N HN 0.319 nan 8.380 nan 0.000 0.442 182 S N 0.555 116.267 115.700 0.019 0.000 2.448 182 S HA -0.002 4.467 4.470 -0.000 0.000 0.279 182 S C 1.078 175.703 174.600 0.042 0.000 1.195 182 S CA -0.539 57.677 58.200 0.026 0.000 1.051 182 S CB 0.917 64.130 63.200 0.023 0.000 0.948 182 S HN 0.664 nan 8.310 nan 0.000 0.493 183 E N 3.891 124.117 120.200 0.045 0.000 2.031 183 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 183 E C 1.737 178.381 176.600 0.073 0.000 0.994 183 E CA 1.924 58.360 56.400 0.059 0.000 0.800 183 E CB -0.238 29.491 29.700 0.047 0.000 0.752 183 E HN 0.964 nan 8.360 nan 0.000 0.447 184 E N 0.180 120.416 120.200 0.060 0.000 2.077 184 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 184 E C 1.612 178.259 176.600 0.079 0.000 0.989 184 E CA 1.445 57.884 56.400 0.066 0.000 0.800 184 E CB -0.249 29.480 29.700 0.049 0.000 0.746 184 E HN 0.246 nan 8.360 nan 0.000 0.452 185 D N 0.844 121.285 120.400 0.069 0.000 2.117 185 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 185 D C 2.019 178.387 176.300 0.113 0.000 0.987 185 D CA 1.982 56.028 54.000 0.077 0.000 0.829 185 D CB -0.497 40.329 40.800 0.043 0.000 0.961 185 D HN 0.251 nan 8.370 nan 0.000 0.460 186 T N 0.565 115.184 114.554 0.108 0.000 2.708 186 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 186 T C 1.919 176.734 174.700 0.191 0.000 1.037 186 T CA 1.043 63.229 62.100 0.144 0.000 1.146 186 T CB -0.025 68.915 68.868 0.121 0.000 0.865 186 T HN 0.150 nan 8.240 nan 0.000 0.435 187 R N 0.676 121.289 120.500 0.187 0.000 2.081 187 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 187 R C 2.463 178.880 176.300 0.194 0.000 1.131 187 R CA 1.211 57.453 56.100 0.236 0.000 0.960 187 R CB -0.560 29.852 30.300 0.187 0.000 0.856 187 R HN 0.322 nan 8.270 nan 0.000 0.436 188 L N 0.569 121.885 121.223 0.155 0.000 2.042 188 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 188 L C 2.078 179.029 176.870 0.134 0.000 1.076 188 L CA 1.771 56.689 54.840 0.130 0.000 0.749 188 L CB -0.734 41.394 42.059 0.116 0.000 0.893 188 L HN 0.224 nan 8.230 nan 0.000 0.432 189 F N 0.164 120.134 119.950 0.033 0.000 2.113 189 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 189 F C 2.289 178.087 175.800 -0.004 0.000 1.103 189 F CA 1.451 59.454 58.000 0.005 0.000 1.248 189 F CB -0.706 38.276 39.000 -0.029 0.000 0.999 189 F HN 0.149 nan 8.300 nan 0.000 0.475 190 A N 0.063 122.837 122.820 -0.076 0.000 1.877 190 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 190 A C 1.970 179.472 177.584 -0.136 0.000 1.186 190 A CA 1.938 53.827 52.037 -0.246 0.000 0.620 190 A CB -1.097 17.664 19.000 -0.398 0.000 0.822 190 A HN 0.417 nan 8.150 nan 0.000 0.443 191 D N -0.472 119.961 120.400 0.054 0.000 2.133 191 D HA -0.110 4.529 4.640 -0.000 0.000 0.195 191 D C 2.000 178.309 176.300 0.015 0.000 0.997 191 D CA 1.929 56.001 54.000 0.121 0.000 0.840 191 D CB -0.630 40.254 40.800 0.140 0.000 0.947 191 D HN 0.419 nan 8.370 nan 0.000 0.452 192 T N 0.064 114.581 114.554 -0.062 0.000 2.812 192 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 192 T C 2.230 176.855 174.700 -0.124 0.000 1.042 192 T CA 0.621 62.672 62.100 -0.081 0.000 1.140 192 T CB -0.253 68.570 68.868 -0.076 0.000 0.870 192 T HN -0.032 nan 8.240 nan 0.000 0.445 193 V N 1.259 121.030 119.914 -0.238 0.000 2.358 193 V HA -0.105 4.014 4.120 -0.000 0.000 0.246 193 V C 2.348 178.406 176.094 -0.060 0.000 1.047 193 V CA 1.412 63.616 62.300 -0.160 0.000 1.035 193 V CB -0.539 31.093 31.823 -0.319 0.000 0.658 193 V HN 0.457 nan 8.190 nan 0.000 0.452 194 I N -0.417 120.139 120.570 -0.024 0.000 2.202 194 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 194 I C 2.731 178.891 176.117 0.071 0.000 1.091 194 I CA 1.632 62.980 61.300 0.081 0.000 1.368 194 I CB -0.407 37.690 38.000 0.162 0.000 1.058 194 I HN 0.198 nan 8.210 nan 0.000 0.410 195 R N 1.245 121.766 120.500 0.035 0.000 2.083 195 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 195 R C 2.342 178.628 176.300 -0.024 0.000 1.137 195 R CA 1.673 57.784 56.100 0.018 0.000 0.951 195 R CB -0.311 29.990 30.300 0.002 0.000 0.851 195 R HN 0.297 nan 8.270 nan 0.000 0.434 196 L N 0.845 122.004 121.223 -0.105 0.000 2.046 196 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 196 L C 2.100 178.929 176.870 -0.068 0.000 1.077 196 L CA 1.266 55.970 54.840 -0.225 0.000 0.747 196 L CB -0.529 41.199 42.059 -0.551 0.000 0.896 196 L HN 0.279 nan 8.230 nan 0.000 0.432 197 N N 0.037 118.740 118.700 0.005 0.000 2.120 197 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 197 N C 1.907 177.559 175.510 0.236 0.000 1.024 197 N CA 1.236 54.356 53.050 0.116 0.000 0.852 197 N CB -0.342 38.217 38.487 0.119 0.000 1.003 197 N HN 0.284 nan 8.380 nan 0.000 0.424 198 L N 0.841 122.166 121.223 0.169 0.000 2.141 198 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 198 L C 2.265 179.199 176.870 0.105 0.000 1.094 198 L CA 0.942 55.872 54.840 0.149 0.000 0.763 198 L CB -0.312 41.817 42.059 0.117 0.000 0.908 198 L HN 0.184 nan 8.230 nan 0.000 0.437 199 Q N -0.033 119.812 119.800 0.074 0.000 2.119 199 Q HA -0.240 4.100 4.340 -0.000 0.000 0.201 199 Q C 2.194 178.240 176.000 0.077 0.000 0.972 199 Q CA 1.488 57.325 55.803 0.056 0.000 0.847 199 Q CB -0.008 28.740 28.738 0.016 0.000 0.903 199 Q HN 0.343 nan 8.270 nan 0.000 0.433 200 K N 0.617 121.082 120.400 0.108 0.000 2.103 200 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 200 K C 2.002 178.684 176.600 0.135 0.000 1.052 200 K CA 0.603 56.962 56.287 0.120 0.000 0.945 200 K CB -0.092 32.489 32.500 0.134 0.000 0.722 200 K HN 0.086 nan 8.250 nan 0.000 0.443 201 L N 1.172 122.505 121.223 0.183 0.000 2.013 201 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 201 L C 2.216 179.107 176.870 0.035 0.000 1.073 201 L CA 2.269 57.151 54.840 0.070 0.000 0.753 201 L CB -0.823 41.192 42.059 -0.074 0.000 0.890 201 L HN 0.260 nan 8.230 nan 0.000 0.432 202 A N -1.431 121.422 122.820 0.054 0.000 1.883 202 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 202 A C 2.545 180.165 177.584 0.059 0.000 1.186 202 A CA 2.172 54.243 52.037 0.056 0.000 0.624 202 A CB -1.276 17.763 19.000 0.065 0.000 0.822 202 A HN 0.604 nan 8.150 nan 0.000 0.444 203 S N -0.577 115.157 115.700 0.058 0.000 2.368 203 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 203 S C 1.903 176.529 174.600 0.044 0.000 1.030 203 S CA 1.485 59.715 58.200 0.050 0.000 0.999 203 S CB -0.435 62.791 63.200 0.045 0.000 0.844 203 S HN 0.319 nan 8.310 nan 0.000 0.459 204 I N 2.454 123.051 120.570 0.045 0.000 2.226 204 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 204 I C 2.814 178.949 176.117 0.030 0.000 1.100 204 I CA 2.068 63.389 61.300 0.036 0.000 1.374 204 I CB -2.072 35.956 38.000 0.047 0.000 1.057 204 I HN 0.617 nan 8.210 nan 0.000 0.413 205 T N -2.305 112.266 114.554 0.029 0.000 2.937 205 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 205 T C 1.663 176.393 174.700 0.049 0.000 1.051 205 T CA 0.600 62.718 62.100 0.030 0.000 1.141 205 T CB -0.397 68.483 68.868 0.020 0.000 0.879 205 T HN 0.337 nan 8.240 nan 0.000 0.459 206 E N 1.763 122.000 120.200 0.061 0.000 2.118 206 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 206 E C 2.533 179.166 176.600 0.054 0.000 0.992 206 E CA 1.026 57.470 56.400 0.074 0.000 0.804 206 E CB -0.357 29.396 29.700 0.088 0.000 0.741 206 E HN 0.695 nan 8.360 nan 0.000 0.458 207 A N 0.852 123.696 122.820 0.041 0.000 1.969 207 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 207 A C 2.085 179.686 177.584 0.029 0.000 1.169 207 A CA 1.141 53.196 52.037 0.030 0.000 0.635 207 A CB -0.382 18.633 19.000 0.023 0.000 0.810 207 A HN 0.150 nan 8.150 nan 0.000 0.445 208 M N -0.644 118.975 119.600 0.032 0.000 2.296 208 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 208 M C 1.063 177.385 176.300 0.037 0.000 1.064 208 M CA 0.527 55.846 55.300 0.030 0.000 1.109 208 M CB -0.282 32.336 32.600 0.029 0.000 1.396 208 M HN 0.413 nan 8.290 nan 0.000 0.430 209 N N 0.000 118.728 118.700 0.047 0.000 1.763 209 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 209 N CA 0.000 53.082 53.050 0.054 0.000 0.885 209 N CB 0.000 38.532 38.487 0.075 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667