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 2pd7_1_A DATA FIRST_RESID 36 DATA SEQUENCE MHTLYAPGGY DIMGYLIQIM NRPNPQVELG PVDTSCALIL CDLKQKDTPI DATA SEQUENCE VYASEAFLYM TGYSNAEVLG RNCRFLQSPD GMVKPKSTRK YVDSNTINTM DATA SEQUENCE RKAIDRNAEV QVEVVNFKKN GQRFVNFLTM IPVRDETGEY RYSMGFQCE 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 175.905 176.300 -0.659 0.000 1.140 36 M CA 0.000 55.025 55.300 -0.458 0.000 0.988 36 M CB 0.000 32.480 32.600 -0.199 0.000 1.302 37 H N 0.588 119.638 119.070 -0.034 0.000 2.505 37 H HA 0.323 4.852 4.556 -0.045 0.000 0.260 37 H C -0.475 174.793 175.328 -0.099 0.000 1.168 37 H CA -0.349 55.673 56.048 -0.044 0.000 0.945 37 H CB 0.420 30.165 29.762 -0.028 0.000 1.800 37 H HN 0.558 nan 8.280 nan 0.000 0.586 38 T N 1.919 116.409 114.554 -0.106 0.000 2.781 38 T HA -0.091 4.230 4.350 -0.048 0.000 0.270 38 T C 0.214 174.639 174.700 -0.457 0.000 1.022 38 T CA 0.445 62.402 62.100 -0.239 0.000 1.144 38 T CB 0.227 68.931 68.868 -0.272 0.000 1.039 38 T HN 0.081 nan 8.240 nan 0.000 0.494 39 L N 3.731 124.733 121.223 -0.367 0.000 2.317 39 L HA 0.483 4.794 4.340 -0.048 0.000 0.281 39 L C -0.604 176.058 176.870 -0.345 0.000 1.024 39 L CA -0.622 54.023 54.840 -0.325 0.000 0.810 39 L CB 0.985 42.989 42.059 -0.090 0.000 1.240 39 L HN 0.561 nan 8.230 nan 0.000 0.427 40 Y N 1.606 121.990 120.300 0.140 0.000 2.361 40 Y HA 0.625 5.141 4.550 -0.057 0.000 0.332 40 Y C 0.678 176.644 175.900 0.109 0.000 1.101 40 Y CA -1.175 57.043 58.100 0.197 0.000 1.137 40 Y CB 1.000 39.569 38.460 0.180 0.000 1.207 40 Y HN 0.675 nan 8.280 nan 0.000 0.463 41 A N 5.780 128.717 122.820 0.196 0.000 2.522 41 A HA 0.208 4.499 4.320 -0.048 0.000 0.256 41 A C -2.205 175.307 177.584 -0.121 0.000 1.086 41 A CA -1.175 50.793 52.037 -0.114 0.000 0.763 41 A CB -0.795 17.847 19.000 -0.597 0.000 1.024 41 A HN 0.494 nan 8.150 nan 0.000 0.502 42 P HA 0.267 nan 4.420 nan 0.000 0.271 42 P C 0.764 178.015 177.300 -0.082 0.000 1.233 42 P CA 1.151 64.230 63.100 -0.035 0.000 0.764 42 P CB 0.826 32.521 31.700 -0.009 0.000 0.825 43 G N 2.081 110.834 108.800 -0.078 0.000 2.179 43 G HA2 0.084 4.015 3.960 -0.048 0.000 0.220 43 G HA3 0.084 4.015 3.960 -0.048 0.000 0.220 43 G C 0.472 175.289 174.900 -0.139 0.000 0.990 43 G CA 0.153 45.199 45.100 -0.091 0.000 0.646 43 G HN 0.991 nan 8.290 nan 0.000 0.517 44 G N -1.308 107.371 108.800 -0.202 0.000 2.741 44 G HA2 0.136 4.067 3.960 -0.048 0.000 0.222 44 G HA3 0.136 4.067 3.960 -0.048 0.000 0.222 44 G C -0.332 174.269 174.900 -0.498 0.000 1.364 44 G CA 0.004 44.953 45.100 -0.251 0.000 0.866 44 G HN 1.318 nan 8.290 nan 0.000 0.555 45 Y N -0.400 119.823 120.300 -0.129 0.000 2.457 45 Y HA 0.524 5.055 4.550 -0.032 0.000 0.333 45 Y C 0.650 176.334 175.900 -0.359 0.000 1.119 45 Y CA -0.350 57.616 58.100 -0.224 0.000 1.143 45 Y CB 1.768 40.079 38.460 -0.249 0.000 1.230 45 Y HN 0.505 nan 8.280 nan 0.000 0.469 46 D N 2.455 122.625 120.400 -0.383 0.000 2.688 46 D HA 0.086 4.697 4.640 -0.048 0.000 0.228 46 D C 0.991 176.807 176.300 -0.806 0.000 1.116 46 D CA 0.297 53.940 54.000 -0.594 0.000 1.023 46 D CB -0.125 40.272 40.800 -0.671 0.000 1.100 46 D HN 0.395 nan 8.370 nan 0.000 0.487 47 I N 0.991 121.277 120.570 -0.473 0.000 2.208 47 I HA -0.275 3.866 4.170 -0.048 0.000 0.245 47 I C 2.208 178.202 176.117 -0.205 0.000 1.097 47 I CA 1.041 62.137 61.300 -0.339 0.000 1.363 47 I CB -0.632 37.061 38.000 -0.512 0.000 1.051 47 I HN 0.415 nan 8.210 nan 0.000 0.413 48 M N 0.174 119.654 119.600 -0.200 0.000 2.132 48 M HA -0.109 4.342 4.480 -0.048 0.000 0.263 48 M C 2.299 178.544 176.300 -0.091 0.000 1.065 48 M CA 1.948 57.187 55.300 -0.103 0.000 1.122 48 M CB -0.767 31.781 32.600 -0.086 0.000 1.365 48 M HN 0.308 nan 8.290 nan 0.000 0.411 49 G N -0.893 107.791 108.800 -0.194 0.000 2.432 49 G HA2 -0.215 3.716 3.960 -0.048 0.000 0.219 49 G HA3 -0.215 3.716 3.960 -0.048 0.000 0.219 49 G C 1.042 175.944 174.900 0.003 0.000 1.135 49 G CA 0.712 45.728 45.100 -0.140 0.000 0.767 49 G HN 0.342 nan 8.290 nan 0.000 0.550 50 Y N 0.436 120.733 120.300 -0.005 0.000 2.263 50 Y HA 0.160 4.683 4.550 -0.045 0.000 0.292 50 Y C 2.735 178.668 175.900 0.055 0.000 1.130 50 Y CA -0.125 57.987 58.100 0.020 0.000 1.179 50 Y CB -0.749 37.700 38.460 -0.019 0.000 0.998 50 Y HN 0.083 nan 8.280 nan 0.000 0.532 51 L N -0.704 120.637 121.223 0.197 0.000 2.046 51 L HA -0.225 4.086 4.340 -0.048 0.000 0.208 51 L C 2.238 179.193 176.870 0.141 0.000 1.077 51 L CA 1.292 56.242 54.840 0.184 0.000 0.747 51 L CB -0.590 41.553 42.059 0.139 0.000 0.896 51 L HN 0.168 nan 8.230 nan 0.000 0.432 52 I N -0.602 120.028 120.570 0.101 0.000 2.252 52 I HA -0.315 3.826 4.170 -0.048 0.000 0.245 52 I C 2.726 178.897 176.117 0.091 0.000 1.102 52 I CA 1.250 62.596 61.300 0.076 0.000 1.385 52 I CB -0.309 37.720 38.000 0.048 0.000 1.064 52 I HN 0.394 nan 8.210 nan 0.000 0.414 53 Q N 1.421 121.296 119.800 0.125 0.000 2.096 53 Q HA -0.226 4.085 4.340 -0.048 0.000 0.204 53 Q C 2.311 178.381 176.000 0.117 0.000 0.982 53 Q CA 1.861 57.742 55.803 0.129 0.000 0.850 53 Q CB -0.039 28.810 28.738 0.186 0.000 0.901 53 Q HN 0.520 nan 8.270 nan 0.000 0.422 54 I N 0.146 120.799 120.570 0.139 0.000 2.163 54 I HA -0.292 3.849 4.170 -0.048 0.000 0.240 54 I C 2.476 178.637 176.117 0.073 0.000 1.081 54 I CA 1.095 62.467 61.300 0.121 0.000 1.353 54 I CB -0.208 37.897 38.000 0.176 0.000 1.054 54 I HN 0.313 nan 8.210 nan 0.000 0.407 55 M N 0.083 119.724 119.600 0.068 0.000 2.358 55 M HA -0.177 4.274 4.480 -0.048 0.000 0.264 55 M C 1.160 177.481 176.300 0.035 0.000 1.064 55 M CA 1.404 56.726 55.300 0.037 0.000 1.093 55 M CB -0.444 32.180 32.600 0.039 0.000 1.401 55 M HN 0.290 nan 8.290 nan 0.000 0.440 56 N N 0.985 119.712 118.700 0.046 0.000 2.270 56 N HA 0.045 4.756 4.740 -0.048 0.000 0.198 56 N C -0.105 175.429 175.510 0.040 0.000 1.117 56 N CA -0.019 53.054 53.050 0.039 0.000 0.845 56 N CB 0.234 38.745 38.487 0.041 0.000 0.980 56 N HN 0.485 nan 8.380 nan 0.000 0.486 57 R N 1.911 122.438 120.500 0.046 0.000 2.537 57 R HA 0.147 4.458 4.340 -0.048 0.000 0.280 57 R C -1.808 174.513 176.300 0.035 0.000 1.058 57 R CA -0.758 55.371 56.100 0.048 0.000 1.057 57 R CB 0.323 30.661 30.300 0.062 0.000 0.973 57 R HN -0.094 nan 8.270 nan 0.000 0.438 58 P HA -0.088 nan 4.420 nan 0.000 0.231 58 P C -0.297 177.019 177.300 0.026 0.000 1.168 58 P CA 0.707 63.823 63.100 0.026 0.000 0.779 58 P CB 0.201 31.915 31.700 0.023 0.000 0.844 59 N N 0.060 118.780 118.700 0.034 0.000 2.336 59 N HA 0.015 4.725 4.740 -0.048 0.000 0.177 59 N C -1.370 174.154 175.510 0.025 0.000 1.018 59 N CA -0.090 52.980 53.050 0.033 0.000 0.878 59 N CB -2.513 36.003 38.487 0.048 0.000 0.997 59 N HN 0.084 nan 8.380 nan 0.000 0.433 60 P HA -0.165 nan 4.420 nan 0.000 0.015 60 P C 0.144 177.449 177.300 0.009 0.000 0.490 60 P CA 0.680 63.787 63.100 0.012 0.000 1.035 60 P CB -0.179 31.526 31.700 0.008 0.000 1.905 61 Q N -0.060 119.745 119.800 0.008 0.000 2.096 61 Q HA 0.030 4.341 4.340 -0.048 0.000 0.197 61 Q C 1.011 177.013 176.000 0.004 0.000 0.964 61 Q CA 1.216 57.023 55.803 0.006 0.000 0.838 61 Q CB 0.310 29.050 28.738 0.003 0.000 0.906 61 Q HN 0.335 nan 8.270 nan 0.000 0.444 62 V N 2.789 122.701 119.914 -0.003 0.000 2.417 62 V HA 0.172 4.263 4.120 -0.048 0.000 0.291 62 V C -0.071 176.012 176.094 -0.019 0.000 1.024 62 V CA -0.896 61.401 62.300 -0.005 0.000 0.861 62 V CB 1.818 33.632 31.823 -0.015 0.000 0.985 62 V HN 0.196 nan 8.190 nan 0.000 0.436 63 E N 6.184 126.378 120.200 -0.009 0.000 2.134 63 E HA 0.313 4.634 4.350 -0.048 0.000 0.278 63 E C -0.567 176.015 176.600 -0.030 0.000 0.959 63 E CA -0.566 55.822 56.400 -0.020 0.000 0.783 63 E CB 1.793 31.490 29.700 -0.005 0.000 1.095 63 E HN 0.571 nan 8.360 nan 0.000 0.399 64 L N 1.429 122.604 121.223 -0.080 0.000 2.966 64 L HA 0.498 4.809 4.340 -0.048 0.000 0.262 64 L C 0.768 177.580 176.870 -0.098 0.000 1.165 64 L CA 0.228 55.001 54.840 -0.113 0.000 0.978 64 L CB -0.117 41.778 42.059 -0.273 0.000 1.337 64 L HN 0.817 nan 8.230 nan 0.000 0.563 65 G N 0.826 109.588 108.800 -0.065 0.000 2.752 65 G HA2 -0.190 3.740 3.960 -0.048 0.000 0.234 65 G HA3 -0.190 3.740 3.960 -0.048 0.000 0.234 65 G C -2.443 172.430 174.900 -0.045 0.000 1.367 65 G CA -0.288 44.788 45.100 -0.039 0.000 0.879 65 G HN 0.385 nan 8.290 nan 0.000 0.563 66 P HA 0.469 nan 4.420 nan 0.000 0.268 66 P C -0.371 176.934 177.300 0.009 0.000 1.204 66 P CA 0.135 63.236 63.100 0.002 0.000 0.768 66 P CB 1.597 33.306 31.700 0.015 0.000 0.842 67 V N 2.622 122.556 119.914 0.034 0.000 3.049 67 V HA 0.623 4.714 4.120 -0.048 0.000 0.309 67 V C -1.207 174.966 176.094 0.132 0.000 1.148 67 V CA -0.470 61.882 62.300 0.088 0.000 0.990 67 V CB 2.548 34.423 31.823 0.087 0.000 1.039 67 V HN 0.862 nan 8.190 nan 0.000 0.430 68 D N 1.331 121.823 120.400 0.154 0.000 2.895 68 D HA 0.244 4.855 4.640 -0.048 0.000 0.320 68 D C 0.610 176.992 176.300 0.137 0.000 1.249 68 D CA 0.573 54.650 54.000 0.128 0.000 0.997 68 D CB 1.047 41.898 40.800 0.085 0.000 1.430 68 D HN 0.609 nan 8.370 nan 0.000 0.558 69 T N -2.767 111.849 114.554 0.103 0.000 3.118 69 T HA -0.003 4.318 4.350 -0.048 0.000 0.260 69 T C 1.484 176.252 174.700 0.113 0.000 1.139 69 T CA 1.207 63.374 62.100 0.112 0.000 1.085 69 T CB -0.673 68.252 68.868 0.095 0.000 0.934 69 T HN 0.415 nan 8.240 nan 0.000 0.518 70 S N 0.697 116.457 115.700 0.100 0.000 2.489 70 S HA 0.040 4.481 4.470 -0.048 0.000 0.228 70 S C 1.338 176.003 174.600 0.108 0.000 0.995 70 S CA -0.063 58.191 58.200 0.090 0.000 0.934 70 S CB -1.404 61.839 63.200 0.071 0.000 0.771 70 S HN 0.877 nan 8.310 nan 0.000 0.522 71 C N 1.107 120.487 119.300 0.133 0.000 2.345 71 C HA 0.905 5.336 4.460 -0.048 0.000 0.369 71 C C 0.764 175.850 174.990 0.161 0.000 1.273 71 C CA -1.005 58.105 59.018 0.154 0.000 2.310 71 C CB 0.114 27.969 27.740 0.191 0.000 2.219 71 C HN 0.532 nan 8.230 nan 0.000 0.587 72 A N 1.881 124.808 122.820 0.178 0.000 2.444 72 A HA 0.571 4.862 4.320 -0.048 0.000 0.273 72 A C -0.300 177.374 177.584 0.150 0.000 1.136 72 A CA -0.050 52.115 52.037 0.214 0.000 0.799 72 A CB -0.783 18.363 19.000 0.244 0.000 1.081 72 A HN 1.639 nan 8.150 nan 0.000 0.509 73 L N 1.565 122.819 121.223 0.051 0.000 2.469 73 L HA 0.963 5.274 4.340 -0.048 0.000 0.256 73 L C -0.711 175.998 176.870 -0.268 0.000 1.006 73 L CA -0.856 53.884 54.840 -0.166 0.000 0.832 73 L CB 1.647 43.570 42.059 -0.227 0.000 1.421 73 L HN 0.743 nan 8.230 nan 0.000 0.410 74 I N -0.501 119.854 120.570 -0.359 0.000 2.913 74 I HA 0.779 4.920 4.170 -0.048 0.000 0.302 74 I C -1.909 174.075 176.117 -0.221 0.000 1.246 74 I CA -1.075 60.006 61.300 -0.365 0.000 1.010 74 I CB 2.379 39.991 38.000 -0.646 0.000 1.259 74 I HN 0.731 nan 8.210 nan 0.000 0.434 75 L N 4.500 125.647 121.223 -0.125 0.000 2.356 75 L HA 0.729 5.040 4.340 -0.048 0.000 0.277 75 L C -1.027 175.756 176.870 -0.145 0.000 0.996 75 L CA 0.142 54.890 54.840 -0.153 0.000 0.822 75 L CB 1.454 43.381 42.059 -0.219 0.000 1.256 75 L HN 0.890 nan 8.230 nan 0.000 0.413 76 C N 2.310 121.567 119.300 -0.071 0.000 2.529 76 C HA 0.501 4.932 4.460 -0.048 0.000 0.329 76 C C -0.425 174.630 174.990 0.109 0.000 1.194 76 C CA -0.849 58.164 59.018 -0.009 0.000 1.779 76 C CB 1.624 29.350 27.740 -0.023 0.000 2.322 76 C HN 0.711 nan 8.230 nan 0.000 0.500 77 D N 1.476 121.943 120.400 0.112 0.000 2.396 77 D HA 0.264 4.875 4.640 -0.048 0.000 0.225 77 D C 0.789 177.084 176.300 -0.009 0.000 1.121 77 D CA -0.085 53.986 54.000 0.118 0.000 0.853 77 D CB 0.823 41.707 40.800 0.141 0.000 1.043 77 D HN 0.492 nan 8.370 nan 0.000 0.500 78 L N 2.877 124.059 121.223 -0.069 0.000 2.275 78 L HA -0.106 4.205 4.340 -0.048 0.000 0.215 78 L C 1.741 178.568 176.870 -0.072 0.000 1.119 78 L CA 0.857 55.655 54.840 -0.069 0.000 0.790 78 L CB -0.015 41.995 42.059 -0.081 0.000 0.919 78 L HN 0.080 nan 8.230 nan 0.000 0.443 79 K N -0.399 119.940 120.400 -0.103 0.000 2.417 79 K HA 0.160 4.451 4.320 -0.048 0.000 0.196 79 K C 0.070 176.645 176.600 -0.042 0.000 1.023 79 K CA 0.223 56.463 56.287 -0.077 0.000 1.122 79 K CB 0.258 32.693 32.500 -0.109 0.000 0.850 79 K HN 0.272 nan 8.250 nan 0.000 0.521 80 Q N 0.080 119.863 119.800 -0.028 0.000 2.351 80 Q HA 0.228 4.539 4.340 -0.048 0.000 0.273 80 Q C -0.793 175.199 176.000 -0.013 0.000 1.077 80 Q CA -1.126 54.668 55.803 -0.014 0.000 0.843 80 Q CB 1.782 30.515 28.738 -0.008 0.000 1.367 80 Q HN -0.107 nan 8.270 nan 0.000 0.449 81 K N 1.394 121.789 120.400 -0.008 0.000 2.466 81 K HA -0.147 4.144 4.320 -0.048 0.000 0.278 81 K C -0.414 176.181 176.600 -0.008 0.000 1.048 81 K CA 0.708 56.992 56.287 -0.005 0.000 1.088 81 K CB 0.038 32.540 32.500 0.003 0.000 0.884 81 K HN 0.601 nan 8.250 nan 0.000 0.478 82 D N 3.101 123.497 120.400 -0.006 0.000 2.981 82 D HA -0.170 4.441 4.640 -0.048 0.000 0.223 82 D C -1.066 175.235 176.300 0.001 0.000 1.151 82 D CA 1.620 55.619 54.000 -0.002 0.000 0.827 82 D CB -1.660 39.140 40.800 -0.000 0.000 1.101 82 D HN 0.914 nan 8.370 nan 0.000 0.426 83 T N -1.105 113.447 114.554 -0.004 0.000 3.287 83 T HA -0.189 4.132 4.350 -0.048 0.000 0.428 83 T C -2.174 172.532 174.700 0.011 0.000 0.770 83 T CA 0.714 62.813 62.100 -0.002 0.000 2.165 83 T CB -0.902 67.960 68.868 -0.010 0.000 1.677 83 T HN 0.400 nan 8.240 nan 0.000 0.633 84 P HA 0.375 nan 4.420 nan 0.000 0.275 84 P C 0.373 177.699 177.300 0.044 0.000 1.228 84 P CA -0.634 62.485 63.100 0.032 0.000 0.786 84 P CB 0.793 32.502 31.700 0.015 0.000 0.927 85 I N 2.453 123.057 120.570 0.055 0.000 2.471 85 I HA -0.023 4.118 4.170 -0.048 0.000 0.286 85 I C 1.652 177.828 176.117 0.099 0.000 1.079 85 I CA -0.009 61.304 61.300 0.021 0.000 1.398 85 I CB 0.920 38.918 38.000 -0.003 0.000 1.403 85 I HN 0.207 nan 8.210 nan 0.000 0.530 86 V N 4.010 123.936 119.914 0.020 0.000 3.605 86 V HA 0.284 4.375 4.120 -0.048 0.000 0.284 86 V C -0.278 175.821 176.094 0.008 0.000 1.386 86 V CA -0.153 62.212 62.300 0.108 0.000 1.053 86 V CB -0.548 31.218 31.823 -0.096 0.000 0.857 86 V HN 0.708 nan 8.190 nan 0.000 0.436 87 Y N 0.112 120.284 120.300 -0.214 0.000 2.474 87 Y HA 0.743 5.260 4.550 -0.054 0.000 0.326 87 Y C -1.075 174.709 175.900 -0.193 0.000 1.160 87 Y CA -0.420 57.576 58.100 -0.173 0.000 1.056 87 Y CB 1.292 39.633 38.460 -0.198 0.000 1.330 87 Y HN 0.218 nan 8.280 nan 0.000 0.447 88 A N 3.857 126.090 122.820 -0.978 0.000 2.374 88 A HA 0.682 4.973 4.320 -0.048 0.000 0.305 88 A C -0.719 176.333 177.584 -0.887 0.000 1.053 88 A CA -0.233 51.347 52.037 -0.761 0.000 0.726 88 A CB 1.006 19.819 19.000 -0.312 0.000 1.229 88 A HN 1.163 nan 8.150 nan 0.000 0.431 89 S N 1.357 116.754 115.700 -0.505 0.000 2.614 89 S HA 0.237 4.678 4.470 -0.048 0.000 0.265 89 S C 0.596 175.194 174.600 -0.004 0.000 1.303 89 S CA 0.065 58.158 58.200 -0.178 0.000 1.000 89 S CB 0.688 63.929 63.200 0.068 0.000 0.935 89 S HN 0.692 nan 8.310 nan 0.000 0.551 90 E N 1.103 121.324 120.200 0.035 0.000 2.153 90 E HA -0.153 4.167 4.350 -0.048 0.000 0.194 90 E C 2.285 178.958 176.600 0.122 0.000 0.988 90 E CA 1.238 57.677 56.400 0.066 0.000 0.811 90 E CB -0.458 29.268 29.700 0.042 0.000 0.746 90 E HN 0.828 nan 8.360 nan 0.000 0.466 91 A N 1.080 123.982 122.820 0.137 0.000 1.933 91 A HA -0.184 4.107 4.320 -0.048 0.000 0.218 91 A C 1.940 179.642 177.584 0.197 0.000 1.175 91 A CA 0.996 53.140 52.037 0.177 0.000 0.628 91 A CB -0.670 18.425 19.000 0.157 0.000 0.814 91 A HN 0.329 nan 8.150 nan 0.000 0.444 92 F N 0.779 120.756 119.950 0.045 0.000 2.075 92 F HA -0.158 4.330 4.527 -0.065 0.000 0.297 92 F C 1.906 177.739 175.800 0.056 0.000 1.113 92 F CA 1.822 59.839 58.000 0.029 0.000 1.218 92 F CB -0.338 38.654 39.000 -0.012 0.000 0.984 92 F HN 0.148 nan 8.300 nan 0.000 0.472 93 L N -0.855 120.461 121.223 0.156 0.000 2.012 93 L HA -0.275 4.036 4.340 -0.048 0.000 0.210 93 L C 2.457 179.340 176.870 0.022 0.000 1.073 93 L CA 1.880 56.765 54.840 0.075 0.000 0.748 93 L CB -1.248 40.897 42.059 0.143 0.000 0.891 93 L HN 0.285 nan 8.230 nan 0.000 0.431 94 Y N 0.542 120.805 120.300 -0.061 0.000 2.114 94 Y HA -0.330 4.192 4.550 -0.047 0.000 0.284 94 Y C 2.708 178.521 175.900 -0.144 0.000 1.143 94 Y CA 1.840 59.892 58.100 -0.081 0.000 1.135 94 Y CB -0.383 38.045 38.460 -0.052 0.000 0.980 94 Y HN 0.066 nan 8.280 nan 0.000 0.499 95 M N -0.300 119.105 119.600 -0.324 0.000 2.082 95 M HA -0.225 4.226 4.480 -0.048 0.000 0.258 95 M C 1.978 177.940 176.300 -0.564 0.000 1.069 95 M CA 2.853 57.839 55.300 -0.524 0.000 1.102 95 M CB -0.440 31.955 32.600 -0.342 0.000 1.336 95 M HN 0.511 nan 8.290 nan 0.000 0.404 96 T N -3.560 110.719 114.554 -0.459 0.000 3.067 96 T HA 0.287 4.608 4.350 -0.048 0.000 0.257 96 T C 1.502 176.112 174.700 -0.149 0.000 1.105 96 T CA 0.870 62.807 62.100 -0.271 0.000 1.104 96 T CB -0.032 68.688 68.868 -0.246 0.000 0.925 96 T HN 0.723 nan 8.240 nan 0.000 0.498 97 G N 0.224 108.904 108.800 -0.200 0.000 2.199 97 G HA2 -0.242 3.689 3.960 -0.048 0.000 0.254 97 G HA3 -0.242 3.689 3.960 -0.048 0.000 0.254 97 G C -0.067 174.716 174.900 -0.194 0.000 0.982 97 G CA 0.161 45.135 45.100 -0.211 0.000 0.632 97 G HN 0.635 nan 8.290 nan 0.000 0.529 98 Y N 1.726 122.007 120.300 -0.033 0.000 2.316 98 Y HA 0.551 5.082 4.550 -0.031 0.000 0.324 98 Y C 1.260 177.176 175.900 0.026 0.000 1.267 98 Y CA 0.088 58.202 58.100 0.024 0.000 1.311 98 Y CB 1.265 39.782 38.460 0.096 0.000 1.267 98 Y HN 0.363 nan 8.280 nan 0.000 0.516 99 S N 0.299 116.120 115.700 0.201 0.000 2.693 99 S HA 0.169 4.610 4.470 -0.048 0.000 0.276 99 S C 0.919 175.585 174.600 0.110 0.000 1.192 99 S CA -0.762 57.507 58.200 0.115 0.000 0.994 99 S CB 1.057 64.299 63.200 0.069 0.000 1.012 99 S HN 0.787 nan 8.310 nan 0.000 0.550 100 N N 0.980 119.716 118.700 0.059 0.000 2.069 100 N HA -0.140 4.571 4.740 -0.048 0.000 0.191 100 N C 1.851 177.358 175.510 -0.005 0.000 1.031 100 N CA 1.750 54.811 53.050 0.019 0.000 0.852 100 N CB -0.890 37.585 38.487 -0.020 0.000 1.018 100 N HN 0.829 nan 8.380 nan 0.000 0.423 101 A N 0.585 123.404 122.820 -0.002 0.000 2.067 101 A HA -0.067 4.224 4.320 -0.048 0.000 0.219 101 A C 1.886 179.464 177.584 -0.011 0.000 1.158 101 A CA 1.050 53.080 52.037 -0.012 0.000 0.661 101 A CB -0.240 18.759 19.000 -0.001 0.000 0.801 101 A HN 0.403 nan 8.150 nan 0.000 0.452 102 E N -0.587 119.618 120.200 0.008 0.000 2.435 102 E HA -0.013 4.307 4.350 -0.048 0.000 0.195 102 E C 1.770 178.255 176.600 -0.191 0.000 1.029 102 E CA 0.924 57.303 56.400 -0.033 0.000 0.865 102 E CB 0.152 29.919 29.700 0.111 0.000 0.833 102 E HN 0.644 nan 8.360 nan 0.000 0.510 103 V N -1.921 117.937 119.914 -0.093 0.000 2.806 103 V HA 0.108 4.199 4.120 -0.048 0.000 0.239 103 V C 0.726 176.797 176.094 -0.038 0.000 1.113 103 V CA -0.300 61.937 62.300 -0.106 0.000 1.137 103 V CB -0.190 31.762 31.823 0.214 0.000 0.865 103 V HN -0.029 nan 8.190 nan 0.000 0.482 104 L N 2.881 124.099 121.223 -0.008 0.000 2.615 104 L HA 0.471 4.781 4.340 -0.048 0.000 0.284 104 L C 1.566 178.539 176.870 0.172 0.000 1.237 104 L CA 2.015 56.881 54.840 0.044 0.000 0.905 104 L CB -0.292 41.699 42.059 -0.113 0.000 1.149 104 L HN 0.762 nan 8.230 nan 0.000 0.499 105 G N 2.333 111.297 108.800 0.272 0.000 2.217 105 G HA2 -0.268 3.663 3.960 -0.048 0.000 0.246 105 G HA3 -0.268 3.663 3.960 -0.048 0.000 0.246 105 G C 0.510 175.438 174.900 0.046 0.000 0.990 105 G CA 0.092 45.300 45.100 0.180 0.000 0.627 105 G HN 0.531 nan 8.290 nan 0.000 0.522 106 R N 0.476 120.993 120.500 0.028 0.000 2.643 106 R HA 0.564 4.875 4.340 -0.048 0.000 0.272 106 R C 0.219 176.579 176.300 0.099 0.000 0.995 106 R CA -0.767 55.339 56.100 0.010 0.000 1.032 106 R CB 0.532 30.758 30.300 -0.123 0.000 1.126 106 R HN 0.235 nan 8.270 nan 0.000 0.505 107 N N 1.141 119.911 118.700 0.116 0.000 2.497 107 N HA -0.020 4.691 4.740 -0.048 0.000 0.271 107 N C 0.178 175.831 175.510 0.238 0.000 1.142 107 N CA -0.207 52.916 53.050 0.121 0.000 0.965 107 N CB 0.811 39.343 38.487 0.075 0.000 1.077 107 N HN 0.673 nan 8.380 nan 0.000 0.462 108 C N 3.249 122.632 119.300 0.138 0.000 2.460 108 C HA -0.043 4.387 4.460 -0.048 0.000 0.291 108 C C 2.210 177.118 174.990 -0.137 0.000 1.493 108 C CA -0.172 58.897 59.018 0.084 0.000 1.748 108 C CB -1.783 25.944 27.740 -0.023 0.000 1.656 108 C HN 0.804 nan 8.230 nan 0.000 0.576 109 R N 2.272 122.766 120.500 -0.011 0.000 2.261 109 R HA -0.191 4.120 4.340 -0.048 0.000 0.236 109 R C 1.799 178.079 176.300 -0.033 0.000 1.141 109 R CA 1.976 58.056 56.100 -0.033 0.000 1.001 109 R CB -1.123 29.191 30.300 0.023 0.000 0.866 109 R HN 0.590 nan 8.270 nan 0.000 0.468 110 F N 0.551 120.509 119.950 0.015 0.000 2.250 110 F HA -0.026 4.496 4.527 -0.007 0.000 0.301 110 F C 1.544 177.378 175.800 0.056 0.000 1.077 110 F CA 0.727 58.733 58.000 0.011 0.000 1.348 110 F CB -0.436 38.532 39.000 -0.052 0.000 1.040 110 F HN -0.083 nan 8.300 nan 0.000 0.509 111 L N 0.250 121.057 121.223 -0.693 0.000 2.362 111 L HA -0.129 4.182 4.340 -0.048 0.000 0.219 111 L C 2.240 179.127 176.870 0.029 0.000 1.134 111 L CA 0.897 55.536 54.840 -0.336 0.000 0.807 111 L CB -0.783 41.023 42.059 -0.422 0.000 0.927 111 L HN 0.287 nan 8.230 nan 0.000 0.447 112 Q N -1.049 118.775 119.800 0.039 0.000 2.515 112 Q HA -0.017 4.294 4.340 -0.048 0.000 0.212 112 Q C 0.613 176.855 176.000 0.402 0.000 0.970 112 Q CA 0.232 56.140 55.803 0.174 0.000 0.941 112 Q CB 0.246 29.034 28.738 0.084 0.000 0.998 112 Q HN 0.244 nan 8.270 nan 0.000 0.518 113 S N -0.376 115.519 115.700 0.327 0.000 2.536 113 S HA 0.301 4.742 4.470 -0.048 0.000 0.287 113 S C -2.146 172.405 174.600 -0.081 0.000 1.101 113 S CA -2.001 56.263 58.200 0.107 0.000 0.950 113 S CB 1.345 64.603 63.200 0.097 0.000 1.056 113 S HN -0.145 nan 8.310 nan 0.000 0.481 114 P HA -0.090 nan 4.420 nan 0.000 0.221 114 P C 0.088 177.347 177.300 -0.069 0.000 1.145 114 P CA 1.288 64.106 63.100 -0.469 0.000 0.795 114 P CB -0.221 31.030 31.700 -0.748 0.000 0.775 115 D N -2.397 117.994 120.400 -0.014 0.000 2.402 115 D HA 0.251 4.862 4.640 -0.048 0.000 0.216 115 D C 1.249 177.643 176.300 0.157 0.000 1.128 115 D CA -0.101 53.938 54.000 0.066 0.000 0.833 115 D CB -0.889 39.931 40.800 0.033 0.000 0.971 115 D HN 0.116 nan 8.370 nan 0.000 0.503 116 G N 0.953 109.894 108.800 0.235 0.000 2.258 116 G HA2 -0.275 3.656 3.960 -0.048 0.000 0.274 116 G HA3 -0.275 3.656 3.960 -0.048 0.000 0.274 116 G C -0.067 174.966 174.900 0.221 0.000 1.021 116 G CA 0.306 45.608 45.100 0.337 0.000 0.798 116 G HN 0.260 nan 8.290 nan 0.000 0.507 117 M N 0.271 119.959 119.600 0.148 0.000 2.027 117 M HA 0.583 5.034 4.480 -0.048 0.000 0.329 117 M C -0.301 176.051 176.300 0.085 0.000 0.971 117 M CA -1.042 54.317 55.300 0.099 0.000 0.933 117 M CB 1.064 33.702 32.600 0.063 0.000 1.392 117 M HN 0.278 nan 8.290 nan 0.000 0.394 118 V N 6.153 126.122 119.914 0.092 0.000 2.567 118 V HA 0.476 4.567 4.120 -0.048 0.000 0.298 118 V C -0.682 175.443 176.094 0.052 0.000 1.047 118 V CA -0.810 61.530 62.300 0.068 0.000 0.880 118 V CB 1.785 33.654 31.823 0.077 0.000 1.009 118 V HN 0.786 nan 8.190 nan 0.000 0.429 119 K N 6.191 126.609 120.400 0.031 0.000 2.298 119 K HA 0.473 4.763 4.320 -0.048 0.000 0.280 119 K C -2.806 173.804 176.600 0.017 0.000 1.032 119 K CA -1.679 54.620 56.287 0.021 0.000 0.958 119 K CB 0.513 33.019 32.500 0.011 0.000 0.978 119 K HN 0.377 nan 8.250 nan 0.000 0.472 120 P HA -0.107 nan 4.420 nan 0.000 0.265 120 P C -0.247 177.056 177.300 0.005 0.000 1.187 120 P CA 0.279 63.386 63.100 0.011 0.000 0.766 120 P CB 0.282 31.988 31.700 0.009 0.000 0.820 121 K N -0.963 119.439 120.400 0.003 0.000 3.281 121 K HA -0.204 4.087 4.320 -0.048 0.000 0.308 121 K C 0.188 176.786 176.600 -0.004 0.000 1.218 121 K CA 1.107 57.393 56.287 -0.001 0.000 0.923 121 K CB -2.792 29.707 32.500 -0.002 0.000 1.222 121 K HN 0.647 nan 8.250 nan 0.000 0.440 122 S N 0.413 116.111 115.700 -0.003 0.000 2.603 122 S HA 0.275 4.716 4.470 -0.048 0.000 0.268 122 S C 0.247 174.838 174.600 -0.015 0.000 1.317 122 S CA -0.451 57.743 58.200 -0.010 0.000 1.012 122 S CB 1.392 64.587 63.200 -0.009 0.000 0.926 122 S HN 0.161 nan 8.310 nan 0.000 0.539 123 T N 3.040 117.579 114.554 -0.025 0.000 2.739 123 T HA 0.304 4.625 4.350 -0.048 0.000 0.298 123 T C 0.189 174.858 174.700 -0.050 0.000 0.929 123 T CA -0.350 61.731 62.100 -0.032 0.000 1.014 123 T CB -0.103 68.744 68.868 -0.035 0.000 0.914 123 T HN 0.463 nan 8.240 nan 0.000 0.509 124 R N 2.992 123.467 120.500 -0.043 0.000 2.623 124 R HA 0.095 4.405 4.340 -0.048 0.000 0.271 124 R C 1.743 177.965 176.300 -0.130 0.000 1.043 124 R CA -0.108 55.955 56.100 -0.061 0.000 1.083 124 R CB 0.400 30.697 30.300 -0.006 0.000 0.974 124 R HN 0.538 nan 8.270 nan 0.000 0.436 125 K N 2.140 122.367 120.400 -0.288 0.000 2.374 125 K HA 0.011 4.302 4.320 -0.048 0.000 0.196 125 K C -0.186 176.049 176.600 -0.609 0.000 1.023 125 K CA 0.886 56.879 56.287 -0.490 0.000 1.103 125 K CB 0.622 32.711 32.500 -0.686 0.000 0.848 125 K HN 0.565 nan 8.250 nan 0.000 0.528 126 Y N 0.212 120.557 120.300 0.074 0.000 2.666 126 Y HA 0.215 4.732 4.550 -0.055 0.000 0.260 126 Y C 0.248 176.208 175.900 0.100 0.000 1.089 126 Y CA -0.957 57.221 58.100 0.129 0.000 1.246 126 Y CB 0.984 39.617 38.460 0.288 0.000 1.353 126 Y HN -0.205 nan 8.280 nan 0.000 0.558 127 V N -0.118 119.890 119.914 0.157 0.000 2.628 127 V HA 0.267 4.358 4.120 -0.048 0.000 0.306 127 V C -0.165 175.951 176.094 0.036 0.000 1.045 127 V CA -1.416 60.934 62.300 0.084 0.000 0.905 127 V CB 2.311 34.174 31.823 0.067 0.000 0.997 127 V HN 0.031 nan 8.190 nan 0.000 0.436 128 D N 2.150 122.561 120.400 0.019 0.000 2.412 128 D HA 0.045 4.656 4.640 -0.048 0.000 0.257 128 D C 1.189 177.490 176.300 0.002 0.000 1.217 128 D CA 0.434 54.438 54.000 0.008 0.000 0.897 128 D CB 1.479 42.280 40.800 0.003 0.000 1.132 128 D HN 0.584 nan 8.370 nan 0.000 0.493 129 S N 3.591 119.290 115.700 -0.001 0.000 2.383 129 S HA -0.230 4.211 4.470 -0.048 0.000 0.229 129 S C 1.641 176.239 174.600 -0.004 0.000 1.030 129 S CA 1.238 59.436 58.200 -0.004 0.000 1.002 129 S CB -0.139 63.057 63.200 -0.007 0.000 0.829 129 S HN 0.665 nan 8.310 nan 0.000 0.467 130 N N 0.921 119.619 118.700 -0.003 0.000 2.142 130 N HA -0.092 4.619 4.740 -0.048 0.000 0.186 130 N C 1.641 177.149 175.510 -0.003 0.000 1.023 130 N CA 1.919 54.967 53.050 -0.003 0.000 0.852 130 N CB -0.503 37.983 38.487 -0.002 0.000 0.998 130 N HN 0.206 nan 8.380 nan 0.000 0.424 131 T N 1.397 115.949 114.554 -0.003 0.000 2.622 131 T HA -0.130 4.191 4.350 -0.048 0.000 0.266 131 T C 1.801 176.497 174.700 -0.007 0.000 1.047 131 T CA 1.809 63.907 62.100 -0.004 0.000 1.159 131 T CB -0.493 68.371 68.868 -0.005 0.000 0.863 131 T HN 0.485 nan 8.240 nan 0.000 0.422 132 I N 0.449 121.014 120.570 -0.008 0.000 2.567 132 I HA -0.075 4.066 4.170 -0.048 0.000 0.257 132 I C 2.217 178.328 176.117 -0.010 0.000 1.184 132 I CA 1.580 62.874 61.300 -0.010 0.000 1.451 132 I CB -0.620 37.375 38.000 -0.007 0.000 1.089 132 I HN 0.130 nan 8.210 nan 0.000 0.441 133 N N 1.346 120.041 118.700 -0.008 0.000 2.376 133 N HA -0.096 4.615 4.740 -0.048 0.000 0.177 133 N C 1.654 177.158 175.510 -0.010 0.000 1.024 133 N CA 1.480 54.525 53.050 -0.009 0.000 0.893 133 N CB -0.074 38.409 38.487 -0.008 0.000 0.980 133 N HN 0.236 nan 8.380 nan 0.000 0.439 134 T N 0.397 114.945 114.554 -0.009 0.000 2.821 134 T HA -0.060 4.261 4.350 -0.048 0.000 0.267 134 T C 1.822 176.514 174.700 -0.014 0.000 1.046 134 T CA 1.110 63.205 62.100 -0.009 0.000 1.139 134 T CB -0.113 68.752 68.868 -0.004 0.000 0.871 134 T HN 0.266 nan 8.240 nan 0.000 0.454 135 M N 0.422 120.013 119.600 -0.015 0.000 2.099 135 M HA -0.038 4.413 4.480 -0.048 0.000 0.262 135 M C 2.567 178.853 176.300 -0.024 0.000 1.067 135 M CA 1.458 56.745 55.300 -0.021 0.000 1.124 135 M CB -0.379 32.208 32.600 -0.021 0.000 1.353 135 M HN 0.084 nan 8.290 nan 0.000 0.410 136 R N 1.058 121.546 120.500 -0.020 0.000 2.083 136 R HA -0.168 4.143 4.340 -0.048 0.000 0.237 136 R C 1.971 178.257 176.300 -0.024 0.000 1.137 136 R CA 1.730 57.818 56.100 -0.020 0.000 0.951 136 R CB -0.049 30.242 30.300 -0.015 0.000 0.851 136 R HN 0.302 nan 8.270 nan 0.000 0.434 137 K N -0.301 120.086 120.400 -0.021 0.000 2.155 137 K HA -0.036 4.255 4.320 -0.048 0.000 0.203 137 K C 2.109 178.690 176.600 -0.031 0.000 1.052 137 K CA 1.049 57.322 56.287 -0.023 0.000 0.948 137 K CB -0.049 32.441 32.500 -0.017 0.000 0.728 137 K HN 0.240 nan 8.250 nan 0.000 0.448 138 A N 1.774 124.574 122.820 -0.033 0.000 1.858 138 A HA -0.150 4.141 4.320 -0.048 0.000 0.216 138 A C 2.150 179.695 177.584 -0.064 0.000 1.190 138 A CA 1.293 53.303 52.037 -0.044 0.000 0.617 138 A CB -0.607 18.369 19.000 -0.039 0.000 0.827 138 A HN 0.147 nan 8.150 nan 0.000 0.443 139 I N -0.014 120.521 120.570 -0.058 0.000 2.163 139 I HA -0.264 3.877 4.170 -0.048 0.000 0.243 139 I C 1.861 177.935 176.117 -0.071 0.000 1.085 139 I CA 1.596 62.853 61.300 -0.071 0.000 1.347 139 I CB -0.515 37.453 38.000 -0.053 0.000 1.044 139 I HN 0.217 nan 8.210 nan 0.000 0.408 140 D N 0.824 121.194 120.400 -0.051 0.000 2.182 140 D HA -0.158 4.453 4.640 -0.048 0.000 0.201 140 D C 1.927 178.199 176.300 -0.047 0.000 0.986 140 D CA 1.232 55.207 54.000 -0.042 0.000 0.847 140 D CB -0.137 40.646 40.800 -0.029 0.000 0.942 140 D HN 0.337 nan 8.370 nan 0.000 0.467 141 R N 0.149 120.615 120.500 -0.057 0.000 2.427 141 R HA 0.149 4.460 4.340 -0.048 0.000 0.262 141 R C -0.085 176.155 176.300 -0.101 0.000 0.943 141 R CA -0.221 55.845 56.100 -0.056 0.000 1.081 141 R CB 0.166 30.441 30.300 -0.041 0.000 1.166 141 R HN -0.046 nan 8.270 nan 0.000 0.534 142 N N 0.637 119.240 118.700 -0.161 0.000 2.716 142 N HA -0.193 4.518 4.740 -0.048 0.000 0.250 142 N C -0.958 174.373 175.510 -0.298 0.000 1.033 142 N CA 1.278 54.129 53.050 -0.332 0.000 0.727 142 N CB -0.990 37.197 38.487 -0.500 0.000 0.950 142 N HN 0.380 nan 8.380 nan 0.000 0.541 143 A N 0.116 122.835 122.820 -0.169 0.000 2.304 143 A HA 0.469 4.759 4.320 -0.048 0.000 0.323 143 A C 0.467 177.995 177.584 -0.093 0.000 1.195 143 A CA -0.633 51.337 52.037 -0.111 0.000 0.826 143 A CB 1.045 20.007 19.000 -0.064 0.000 1.184 143 A HN 0.240 nan 8.150 nan 0.000 0.496 144 E N 0.221 120.379 120.200 -0.071 0.000 2.436 144 E HA 0.320 4.641 4.350 -0.048 0.000 0.262 144 E C -0.609 175.973 176.600 -0.032 0.000 1.063 144 E CA 0.285 56.658 56.400 -0.045 0.000 0.944 144 E CB 1.033 30.718 29.700 -0.025 0.000 0.950 144 E HN 0.424 nan 8.360 nan 0.000 0.444 145 V N 1.641 121.540 119.914 -0.025 0.000 3.167 145 V HA 0.209 4.299 4.120 -0.048 0.000 0.293 145 V C -1.810 174.276 176.094 -0.014 0.000 1.379 145 V CA -0.512 61.779 62.300 -0.015 0.000 1.019 145 V CB 2.442 34.254 31.823 -0.018 0.000 1.115 145 V HN 0.718 nan 8.190 nan 0.000 0.442 146 Q N 2.099 121.904 119.800 0.008 0.000 2.305 146 Q HA 0.820 5.131 4.340 -0.048 0.000 0.271 146 Q C -1.480 174.564 176.000 0.074 0.000 1.046 146 Q CA -0.509 55.306 55.803 0.021 0.000 0.798 146 Q CB 2.382 31.166 28.738 0.077 0.000 1.286 146 Q HN 1.024 nan 8.270 nan 0.000 0.435 147 V N -0.678 119.284 119.914 0.079 0.000 3.188 147 V HA 0.642 4.732 4.120 -0.048 0.000 0.305 147 V C -1.350 174.840 176.094 0.160 0.000 1.232 147 V CA -0.900 61.460 62.300 0.099 0.000 1.043 147 V CB 2.391 34.236 31.823 0.036 0.000 1.068 147 V HN 0.778 nan 8.190 nan 0.000 0.439 148 E N 0.778 121.050 120.200 0.120 0.000 2.129 148 E HA 0.689 5.010 4.350 -0.048 0.000 0.268 148 E C -1.476 175.131 176.600 0.011 0.000 0.900 148 E CA -0.532 55.929 56.400 0.103 0.000 0.755 148 E CB 2.333 32.073 29.700 0.066 0.000 1.117 148 E HN 0.699 nan 8.360 nan 0.000 0.410 149 V N 3.825 123.715 119.914 -0.040 0.000 2.789 149 V HA 0.319 4.410 4.120 -0.048 0.000 0.311 149 V C -0.741 175.218 176.094 -0.226 0.000 1.073 149 V CA -0.746 61.493 62.300 -0.101 0.000 0.921 149 V CB 2.157 33.928 31.823 -0.088 0.000 1.009 149 V HN 0.409 nan 8.190 nan 0.000 0.426 150 V N 7.054 126.824 119.914 -0.240 0.000 2.555 150 V HA 0.365 4.456 4.120 -0.048 0.000 0.286 150 V C 0.392 176.133 176.094 -0.589 0.000 1.044 150 V CA 0.219 62.263 62.300 -0.428 0.000 1.026 150 V CB 0.547 32.185 31.823 -0.309 0.000 0.981 150 V HN 0.998 nan 8.190 nan 0.000 0.480 151 N N 2.693 120.784 118.700 -1.014 0.000 2.629 151 N HA 0.735 5.446 4.740 -0.048 0.000 0.279 151 N C -1.703 173.151 175.510 -1.094 0.000 1.344 151 N CA -0.702 51.804 53.050 -0.906 0.000 0.789 151 N CB 2.286 40.199 38.487 -0.957 0.000 1.508 151 N HN 0.447 nan 8.380 nan 0.000 0.516 152 F N 0.733 120.655 119.950 -0.045 0.000 2.569 152 F HA 0.418 4.912 4.527 -0.054 0.000 0.312 152 F C 0.047 176.047 175.800 0.333 0.000 1.109 152 F CA -0.891 57.208 58.000 0.165 0.000 0.919 152 F CB 1.612 40.656 39.000 0.074 0.000 1.211 152 F HN 0.053 nan 8.300 nan 0.000 0.446 153 K N 1.558 122.219 120.400 0.435 0.000 2.138 153 K HA 0.160 4.451 4.320 -0.048 0.000 0.251 153 K C 1.116 177.768 176.600 0.086 0.000 1.015 153 K CA -0.664 55.741 56.287 0.196 0.000 0.917 153 K CB 1.005 33.482 32.500 -0.039 0.000 1.021 153 K HN 0.648 nan 8.250 nan 0.000 0.485 154 K N 1.858 122.087 120.400 -0.285 0.000 2.113 154 K HA -0.245 4.046 4.320 -0.048 0.000 0.208 154 K C 1.204 177.661 176.600 -0.238 0.000 1.047 154 K CA 2.223 58.122 56.287 -0.647 0.000 0.928 154 K CB -0.162 31.639 32.500 -1.166 0.000 0.716 154 K HN 0.707 nan 8.250 nan 0.000 0.446 155 N N -1.446 117.159 118.700 -0.157 0.000 2.449 155 N HA 0.009 4.720 4.740 -0.048 0.000 0.191 155 N C 0.829 176.325 175.510 -0.022 0.000 1.161 155 N CA 0.424 53.424 53.050 -0.084 0.000 0.863 155 N CB 0.418 38.856 38.487 -0.081 0.000 0.980 155 N HN 0.324 nan 8.380 nan 0.000 0.458 156 G N 0.444 109.261 108.800 0.029 0.000 2.175 156 G HA2 -0.346 3.585 3.960 -0.048 0.000 0.244 156 G HA3 -0.346 3.585 3.960 -0.048 0.000 0.244 156 G C -0.177 174.821 174.900 0.163 0.000 0.982 156 G CA 0.007 45.151 45.100 0.074 0.000 0.641 156 G HN 0.573 nan 8.290 nan 0.000 0.527 157 Q N 0.840 120.720 119.800 0.134 0.000 2.286 157 Q HA 0.328 4.639 4.340 -0.048 0.000 0.267 157 Q C 0.795 176.939 176.000 0.240 0.000 1.028 157 Q CA -0.409 55.477 55.803 0.139 0.000 0.901 157 Q CB 0.374 29.135 28.738 0.039 0.000 1.183 157 Q HN 0.565 nan 8.270 nan 0.000 0.392 158 R N 4.015 124.630 120.500 0.191 0.000 2.490 158 R HA 0.332 4.643 4.340 -0.048 0.000 0.280 158 R C -1.070 175.259 176.300 0.047 0.000 1.077 158 R CA -0.006 56.074 56.100 -0.034 0.000 1.065 158 R CB 0.385 30.645 30.300 -0.068 0.000 1.003 158 R HN 0.519 nan 8.270 nan 0.000 0.470 159 F N 0.465 120.226 119.950 -0.315 0.000 2.693 159 F HA 0.442 4.937 4.527 -0.055 0.000 0.309 159 F C -1.825 173.856 175.800 -0.198 0.000 1.129 159 F CA -1.332 56.549 58.000 -0.198 0.000 0.948 159 F CB 0.890 39.803 39.000 -0.144 0.000 1.315 159 F HN 0.082 nan 8.300 nan 0.000 0.447 160 V N 2.826 122.707 119.914 -0.056 0.000 2.364 160 V HA 0.307 4.398 4.120 -0.048 0.000 0.272 160 V C -0.423 175.670 176.094 -0.002 0.000 1.036 160 V CA -0.517 61.703 62.300 -0.133 0.000 0.880 160 V CB 0.835 32.637 31.823 -0.034 0.000 0.991 160 V HN 0.742 nan 8.190 nan 0.000 0.460 161 N N 4.368 122.971 118.700 -0.163 0.000 2.426 161 N HA 0.199 4.910 4.740 -0.048 0.000 0.257 161 N C -0.840 174.763 175.510 0.155 0.000 1.002 161 N CA -0.509 52.577 53.050 0.059 0.000 0.942 161 N CB 0.845 39.278 38.487 -0.090 0.000 1.112 161 N HN 0.659 nan 8.380 nan 0.000 0.499 162 F N 5.468 125.458 119.950 0.068 0.000 2.405 162 F HA 0.302 4.810 4.527 -0.032 0.000 0.358 162 F C -0.675 175.170 175.800 0.076 0.000 1.151 162 F CA -1.082 56.948 58.000 0.050 0.000 1.161 162 F CB 0.375 39.406 39.000 0.052 0.000 1.245 162 F HN 0.347 nan 8.300 nan 0.000 0.545 163 L N 6.680 127.824 121.223 -0.132 0.000 2.296 163 L HA 0.519 4.830 4.340 -0.048 0.000 0.286 163 L C -0.775 175.943 176.870 -0.253 0.000 1.023 163 L CA 0.125 54.858 54.840 -0.179 0.000 0.812 163 L CB 1.775 43.809 42.059 -0.042 0.000 1.223 163 L HN 0.473 nan 8.230 nan 0.000 0.421 164 T N 6.376 120.811 114.554 -0.199 0.000 2.824 164 T HA 0.615 4.936 4.350 -0.048 0.000 0.282 164 T C -0.414 174.329 174.700 0.070 0.000 0.993 164 T CA -0.348 61.686 62.100 -0.109 0.000 0.967 164 T CB 1.184 69.942 68.868 -0.183 0.000 0.960 164 T HN 0.546 nan 8.240 nan 0.000 0.441 165 M N 3.970 123.593 119.600 0.038 0.000 2.190 165 M HA 0.550 5.001 4.480 -0.048 0.000 0.312 165 M C -1.166 175.160 176.300 0.043 0.000 0.990 165 M CA -0.559 54.769 55.300 0.047 0.000 0.927 165 M CB 1.724 34.317 32.600 -0.011 0.000 1.571 165 M HN 0.422 nan 8.290 nan 0.000 0.427 166 I N 5.176 125.798 120.570 0.087 0.000 2.466 166 I HA 0.458 4.599 4.170 -0.048 0.000 0.289 166 I C -2.173 173.948 176.117 0.006 0.000 1.026 166 I CA -1.967 59.366 61.300 0.056 0.000 1.078 166 I CB 2.224 40.309 38.000 0.141 0.000 1.249 166 I HN 0.385 nan 8.210 nan 0.000 0.429 167 P HA 0.150 nan 4.420 nan 0.000 0.271 167 P C -0.879 176.473 177.300 0.088 0.000 1.218 167 P CA -0.103 62.910 63.100 -0.145 0.000 0.780 167 P CB 1.498 32.808 31.700 -0.651 0.000 0.901 168 V N 4.093 124.092 119.914 0.141 0.000 2.588 168 V HA 0.377 4.468 4.120 -0.048 0.000 0.304 168 V C 0.563 176.723 176.094 0.111 0.000 1.042 168 V CA -0.841 61.505 62.300 0.076 0.000 0.877 168 V CB 1.941 33.618 31.823 -0.243 0.000 0.996 168 V HN 0.465 nan 8.190 nan 0.000 0.425 169 R N 2.642 123.173 120.500 0.052 0.000 2.349 169 R HA 0.443 4.754 4.340 -0.048 0.000 0.299 169 R C -0.426 175.917 176.300 0.072 0.000 1.027 169 R CA -0.666 55.425 56.100 -0.015 0.000 0.958 169 R CB 1.005 31.234 30.300 -0.118 0.000 1.047 169 R HN 0.892 nan 8.270 nan 0.000 0.468 170 D N 1.337 121.802 120.400 0.109 0.000 2.496 170 D HA -0.011 4.600 4.640 -0.048 0.000 0.283 170 D C 0.547 176.947 176.300 0.168 0.000 1.214 170 D CA -0.426 53.728 54.000 0.257 0.000 1.089 170 D CB 0.379 41.369 40.800 0.316 0.000 1.141 170 D HN 0.308 nan 8.370 nan 0.000 0.580 171 E N -1.012 119.286 120.200 0.164 0.000 2.409 171 E HA -0.079 4.242 4.350 -0.048 0.000 0.198 171 E C 1.732 178.363 176.600 0.052 0.000 1.024 171 E CA 0.795 57.252 56.400 0.094 0.000 0.861 171 E CB -0.398 29.349 29.700 0.078 0.000 0.788 171 E HN 0.499 nan 8.360 nan 0.000 0.521 172 T N -0.656 113.924 114.554 0.044 0.000 2.867 172 T HA -0.008 4.313 4.350 -0.048 0.000 0.268 172 T C 1.473 176.166 174.700 -0.012 0.000 1.057 172 T CA 1.358 63.464 62.100 0.011 0.000 1.136 172 T CB 0.046 68.914 68.868 -0.000 0.000 0.874 172 T HN 0.472 nan 8.240 nan 0.000 0.466 173 G N 1.474 110.261 108.800 -0.021 0.000 2.218 173 G HA2 -0.165 3.765 3.960 -0.048 0.000 0.216 173 G HA3 -0.165 3.765 3.960 -0.048 0.000 0.216 173 G C -0.050 174.769 174.900 -0.135 0.000 0.994 173 G CA 0.073 45.137 45.100 -0.059 0.000 0.637 173 G HN 0.634 nan 8.290 nan 0.000 0.505 174 E N -0.148 119.973 120.200 -0.130 0.000 2.264 174 E HA 0.631 4.952 4.350 -0.048 0.000 0.260 174 E C -0.814 175.676 176.600 -0.183 0.000 0.961 174 E CA -1.394 54.879 56.400 -0.212 0.000 0.834 174 E CB 1.136 30.766 29.700 -0.116 0.000 1.230 174 E HN 0.114 nan 8.360 nan 0.000 0.412 175 Y N 0.681 120.953 120.300 -0.047 0.000 2.729 175 Y HA 0.033 4.560 4.550 -0.039 0.000 0.331 175 Y C 1.309 177.131 175.900 -0.130 0.000 1.208 175 Y CA 0.318 58.374 58.100 -0.072 0.000 1.521 175 Y CB 0.271 38.697 38.460 -0.057 0.000 1.233 175 Y HN 0.622 nan 8.280 nan 0.000 0.539 176 R N 1.584 122.055 120.500 -0.048 0.000 2.470 176 R HA 0.249 4.560 4.340 -0.048 0.000 0.210 176 R C -1.179 174.782 176.300 -0.564 0.000 0.873 176 R CA 0.408 56.292 56.100 -0.360 0.000 1.015 176 R CB 0.279 30.264 30.300 -0.526 0.000 1.348 176 R HN 0.578 nan 8.270 nan 0.000 0.650 177 Y N -1.570 118.698 120.300 -0.053 0.000 2.693 177 Y HA 0.668 5.182 4.550 -0.059 0.000 0.331 177 Y C -0.489 175.338 175.900 -0.120 0.000 1.092 177 Y CA -1.136 56.898 58.100 -0.110 0.000 1.131 177 Y CB 1.972 40.315 38.460 -0.197 0.000 1.318 177 Y HN -0.138 nan 8.280 nan 0.000 0.510 178 S N 1.202 116.937 115.700 0.058 0.000 2.571 178 S HA 0.564 5.005 4.470 -0.048 0.000 0.284 178 S C -1.449 173.113 174.600 -0.064 0.000 1.128 178 S CA -0.675 57.511 58.200 -0.025 0.000 0.970 178 S CB 0.745 63.917 63.200 -0.045 0.000 1.039 178 S HN 0.658 nan 8.310 nan 0.000 0.485 179 M N 4.709 124.263 119.600 -0.076 0.000 2.205 179 M HA 0.631 5.082 4.480 -0.048 0.000 0.344 179 M C 0.069 176.240 176.300 -0.215 0.000 1.085 179 M CA -0.307 54.880 55.300 -0.189 0.000 1.001 179 M CB 0.984 33.456 32.600 -0.214 0.000 1.626 179 M HN 0.771 nan 8.290 nan 0.000 0.442 180 G N 4.148 112.760 108.800 -0.314 0.000 2.388 180 G HA2 0.675 4.606 3.960 -0.048 0.000 0.330 180 G HA3 0.675 4.606 3.960 -0.048 0.000 0.330 180 G C -1.659 173.015 174.900 -0.376 0.000 1.142 180 G CA -0.458 44.520 45.100 -0.204 0.000 0.908 180 G HN 0.677 nan 8.290 nan 0.000 0.473 181 F N 0.512 120.428 119.950 -0.057 0.000 2.445 181 F HA 0.401 4.898 4.527 -0.050 0.000 0.348 181 F C 0.154 175.926 175.800 -0.047 0.000 1.125 181 F CA -0.805 57.173 58.000 -0.038 0.000 0.983 181 F CB 2.463 41.422 39.000 -0.068 0.000 1.198 181 F HN 0.205 nan 8.300 nan 0.000 0.436 182 Q N 2.690 122.597 119.800 0.178 0.000 2.271 182 Q HA 0.630 4.941 4.340 -0.048 0.000 0.258 182 Q C -1.194 174.915 176.000 0.181 0.000 0.936 182 Q CA -0.292 55.617 55.803 0.178 0.000 0.909 182 Q CB 1.865 30.771 28.738 0.280 0.000 1.253 182 Q HN 0.611 nan 8.270 nan 0.000 0.440 183 C N 2.022 121.434 119.300 0.187 0.000 2.431 183 C HA 0.440 4.871 4.460 -0.048 0.000 0.321 183 C C 0.298 175.445 174.990 0.261 0.000 1.202 183 C CA -0.894 58.260 59.018 0.226 0.000 1.398 183 C CB 1.093 29.023 27.740 0.316 0.000 2.047 183 C HN 0.868 nan 8.230 nan 0.000 0.465 184 E N 0.000 120.306 120.200 0.176 0.000 2.725 184 E HA 0.000 4.321 4.350 -0.048 0.000 0.291 184 E CA 0.000 56.504 56.400 0.173 0.000 0.976 184 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440