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 3k9c_1_B DATA FIRST_RESID 68 DATA SEQUENCE QASSRLLGVV FELQQPFHGD LVEQIYAAAT RRGYDVXLSA VAPSRAEKVA DATA SEQUENCE VQALXRERCE AAILLGTRFD TDELGALADR VPALVVARAS GLPGVGAVRG DATA SEQUENCE DDVAGITLAV DHLTELGHRN IAHIDGADAP GGADRRAGFL AAXDRHGLSA DATA SEQUENCE SATVVTGGTT ETEGAEGXHT LLEXPTPPTA VVAFNDRCAT GVLDLLVRSG DATA SEQUENCE RDVPADISVV GYDDSRLARI PHVQXTTISQ DATHXAEAAV DGALAQISGD DATA SEQUENCE KAVDLVLAPH LVRRATTGPV A 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 68 Q HA 0.000 nan 4.340 nan 0.000 0.214 68 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 68 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 68 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 69 A N 0.917 123.723 122.820 -0.024 0.000 2.538 69 A HA 0.480 4.800 4.320 -0.000 0.000 0.269 69 A C 1.772 179.325 177.584 -0.051 0.000 1.231 69 A CA 1.354 53.372 52.037 -0.031 0.000 0.948 69 A CB 0.033 19.020 19.000 -0.022 0.000 1.110 69 A HN 1.123 nan 8.150 nan 0.000 0.529 70 S N -0.772 114.898 115.700 -0.050 0.000 2.593 70 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 70 S C 0.438 174.986 174.600 -0.088 0.000 0.966 70 S CA 0.311 58.473 58.200 -0.063 0.000 0.914 70 S CB -0.107 63.067 63.200 -0.044 0.000 0.776 70 S HN 0.168 nan 8.310 nan 0.000 0.523 71 S N 2.281 117.930 115.700 -0.085 0.000 2.653 71 S HA 0.433 4.902 4.470 -0.000 0.000 0.272 71 S C -0.491 174.041 174.600 -0.114 0.000 1.221 71 S CA -0.841 57.303 58.200 -0.094 0.000 1.149 71 S CB 0.842 64.014 63.200 -0.046 0.000 1.029 71 S HN 0.401 nan 8.310 nan 0.000 0.481 72 R N 2.285 122.645 120.500 -0.233 0.000 2.308 72 R HA 0.463 4.803 4.340 -0.000 0.000 0.305 72 R C -0.755 175.529 176.300 -0.026 0.000 1.053 72 R CA -0.713 55.246 56.100 -0.234 0.000 0.957 72 R CB 0.527 30.434 30.300 -0.654 0.000 1.022 72 R HN 0.323 nan 8.270 nan 0.000 0.461 73 L N 4.356 125.640 121.223 0.102 0.000 2.322 73 L HA 0.494 4.834 4.340 -0.000 0.000 0.279 73 L C -0.045 176.931 176.870 0.177 0.000 1.036 73 L CA -0.551 54.373 54.840 0.140 0.000 0.807 73 L CB 1.127 43.228 42.059 0.071 0.000 1.226 73 L HN 0.540 nan 8.230 nan 0.000 0.433 74 L N 1.894 123.190 121.223 0.121 0.000 2.333 74 L HA 0.559 4.899 4.340 -0.000 0.000 0.280 74 L C 0.502 177.360 176.870 -0.020 0.000 1.004 74 L CA -0.535 54.320 54.840 0.025 0.000 0.820 74 L CB 2.098 44.128 42.059 -0.048 0.000 1.247 74 L HN 0.715 nan 8.230 nan 0.000 0.416 75 G N 2.745 111.532 108.800 -0.021 0.000 2.372 75 G HA2 0.508 4.468 3.960 -0.000 0.000 0.283 75 G HA3 0.508 4.468 3.960 -0.000 0.000 0.283 75 G C -0.744 174.123 174.900 -0.054 0.000 1.177 75 G CA -0.210 44.875 45.100 -0.026 0.000 0.842 75 G HN 0.308 nan 8.290 nan 0.000 0.503 76 V N 2.975 122.854 119.914 -0.057 0.000 2.482 76 V HA 0.282 4.402 4.120 -0.000 0.000 0.295 76 V C -0.159 175.957 176.094 0.035 0.000 1.026 76 V CA -0.706 61.555 62.300 -0.065 0.000 0.856 76 V CB 1.653 33.375 31.823 -0.168 0.000 1.001 76 V HN 0.563 nan 8.190 nan 0.000 0.424 77 V N 6.638 126.565 119.914 0.022 0.000 2.439 77 V HA 0.668 4.788 4.120 -0.000 0.000 0.282 77 V C -0.335 175.837 176.094 0.130 0.000 1.039 77 V CA -0.313 62.017 62.300 0.049 0.000 0.913 77 V CB 1.006 32.788 31.823 -0.068 0.000 0.983 77 V HN 0.819 nan 8.190 nan 0.000 0.460 78 F N 1.457 121.379 119.950 -0.046 0.000 2.668 78 F HA 0.679 5.206 4.527 -0.000 0.000 0.309 78 F C -0.550 175.348 175.800 0.163 0.000 1.117 78 F CA -1.168 56.861 58.000 0.048 0.000 0.951 78 F CB 1.552 40.559 39.000 0.011 0.000 1.323 78 F HN 0.368 nan 8.300 nan 0.000 0.451 79 E N 2.617 122.962 120.200 0.241 0.000 2.180 79 E HA 0.273 4.623 4.350 -0.000 0.000 0.283 79 E C -0.862 175.588 176.600 -0.250 0.000 1.061 79 E CA -0.854 55.461 56.400 -0.142 0.000 0.861 79 E CB 1.416 31.014 29.700 -0.169 0.000 1.056 79 E HN 0.538 nan 8.360 nan 0.000 0.407 80 L N 3.776 124.747 121.223 -0.421 0.000 2.525 80 L HA -0.138 4.202 4.340 -0.000 0.000 0.278 80 L C 0.542 177.391 176.870 -0.035 0.000 1.218 80 L CA 1.125 55.840 54.840 -0.208 0.000 0.878 80 L CB -0.127 41.819 42.059 -0.188 0.000 1.127 80 L HN 0.684 nan 8.230 nan 0.000 0.492 81 Q N 0.856 120.698 119.800 0.070 0.000 2.494 81 Q HA -0.280 4.060 4.340 -0.000 0.000 0.266 81 Q C -0.286 175.730 176.000 0.026 0.000 1.053 81 Q CA 0.804 56.637 55.803 0.050 0.000 1.029 81 Q CB -1.272 27.476 28.738 0.017 0.000 1.423 81 Q HN 0.678 nan 8.270 nan 0.000 0.516 82 Q N 0.237 120.053 119.800 0.028 0.000 2.372 82 Q HA 0.262 4.602 4.340 -0.000 0.000 0.259 82 Q C -1.933 174.105 176.000 0.063 0.000 0.993 82 Q CA -2.183 53.594 55.803 -0.043 0.000 0.854 82 Q CB 1.461 30.003 28.738 -0.325 0.000 1.231 82 Q HN -0.162 nan 8.270 nan 0.000 0.462 83 P HA -0.241 nan 4.420 nan 0.000 0.216 83 P C 0.618 178.035 177.300 0.195 0.000 1.167 83 P CA 1.233 64.407 63.100 0.123 0.000 0.914 83 P CB -0.065 31.699 31.700 0.106 0.000 0.793 84 F N -0.883 119.114 119.950 0.078 0.000 2.216 84 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 84 F C 2.259 178.194 175.800 0.224 0.000 1.085 84 F CA 1.583 59.659 58.000 0.127 0.000 1.326 84 F CB -0.956 38.123 39.000 0.132 0.000 1.027 84 F HN 0.113 nan 8.300 nan 0.000 0.497 85 H N -1.589 117.476 119.070 -0.009 0.000 2.428 85 H HA -0.013 4.542 4.556 -0.000 0.000 0.296 85 H C 2.445 177.710 175.328 -0.104 0.000 1.062 85 H CA 0.442 56.448 56.048 -0.070 0.000 1.350 85 H CB -0.427 29.446 29.762 0.186 0.000 1.403 85 H HN 0.412 nan 8.280 nan 0.000 0.533 86 G N 1.025 109.893 108.800 0.113 0.000 2.421 86 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 86 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 86 G C 1.245 176.112 174.900 -0.055 0.000 1.171 86 G CA 0.973 46.086 45.100 0.021 0.000 0.775 86 G HN 0.351 nan 8.290 nan 0.000 0.543 87 D N 0.543 120.909 120.400 -0.057 0.000 2.097 87 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 87 D C 2.675 178.878 176.300 -0.162 0.000 0.989 87 D CA 0.537 54.492 54.000 -0.076 0.000 0.827 87 D CB -0.214 40.571 40.800 -0.024 0.000 0.966 87 D HN 0.277 nan 8.370 nan 0.000 0.456 88 L N 0.576 121.608 121.223 -0.318 0.000 2.046 88 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 88 L C 2.654 179.379 176.870 -0.243 0.000 1.077 88 L CA 0.612 55.249 54.840 -0.338 0.000 0.747 88 L CB -0.360 41.391 42.059 -0.514 0.000 0.896 88 L HN -0.073 nan 8.230 nan 0.000 0.432 89 V N 0.060 119.817 119.914 -0.262 0.000 2.295 89 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 89 V C 2.505 178.545 176.094 -0.090 0.000 1.049 89 V CA 2.145 64.270 62.300 -0.292 0.000 1.024 89 V CB -0.460 31.071 31.823 -0.487 0.000 0.648 89 V HN 0.538 nan 8.190 nan 0.000 0.447 90 E N -0.413 119.770 120.200 -0.029 0.000 2.070 90 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 90 E C 2.270 178.903 176.600 0.054 0.000 1.004 90 E CA 1.632 58.065 56.400 0.055 0.000 0.805 90 E CB -0.085 29.617 29.700 0.003 0.000 0.744 90 E HN 0.544 nan 8.360 nan 0.000 0.451 91 Q N 0.138 119.933 119.800 -0.009 0.000 2.167 91 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 91 Q C 2.374 178.369 176.000 -0.010 0.000 0.970 91 Q CA 0.931 56.730 55.803 -0.006 0.000 0.855 91 Q CB -0.152 28.572 28.738 -0.023 0.000 0.911 91 Q HN 0.495 nan 8.270 nan 0.000 0.438 92 I N -0.399 120.135 120.570 -0.061 0.000 2.226 92 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 92 I C 2.022 178.111 176.117 -0.047 0.000 1.100 92 I CA 1.176 62.417 61.300 -0.099 0.000 1.374 92 I CB -0.371 37.508 38.000 -0.202 0.000 1.057 92 I HN 0.145 nan 8.210 nan 0.000 0.413 93 Y N 0.753 121.005 120.300 -0.078 0.000 2.128 93 Y HA -0.347 4.203 4.550 -0.000 0.000 0.284 93 Y C 2.683 178.565 175.900 -0.030 0.000 1.154 93 Y CA 1.498 59.566 58.100 -0.053 0.000 1.149 93 Y CB -0.307 38.114 38.460 -0.064 0.000 0.976 93 Y HN 0.166 nan 8.280 nan 0.000 0.505 94 A N -0.204 122.704 122.820 0.146 0.000 1.873 94 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 94 A C 2.357 179.973 177.584 0.055 0.000 1.186 94 A CA 1.691 53.773 52.037 0.075 0.000 0.616 94 A CB -1.263 17.763 19.000 0.043 0.000 0.823 94 A HN 0.446 nan 8.150 nan 0.000 0.442 95 A N -0.109 122.733 122.820 0.036 0.000 1.902 95 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 95 A C 2.507 180.109 177.584 0.029 0.000 1.181 95 A CA 2.092 54.141 52.037 0.021 0.000 0.623 95 A CB -1.038 17.962 19.000 -0.000 0.000 0.818 95 A HN 1.047 nan 8.150 nan 0.000 0.443 96 A N -0.901 121.940 122.820 0.034 0.000 1.883 96 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 96 A C 2.323 179.983 177.584 0.126 0.000 1.186 96 A CA 2.437 54.513 52.037 0.065 0.000 0.624 96 A CB -1.412 17.622 19.000 0.058 0.000 0.822 96 A HN 0.425 nan 8.150 nan 0.000 0.444 97 T N -0.311 114.309 114.554 0.111 0.000 2.746 97 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 97 T C 1.966 176.711 174.700 0.076 0.000 1.039 97 T CA 1.501 63.657 62.100 0.095 0.000 1.142 97 T CB -0.275 68.638 68.868 0.074 0.000 0.866 97 T HN 0.493 nan 8.240 nan 0.000 0.444 98 R N 0.605 121.143 120.500 0.063 0.000 2.193 98 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 98 R C 1.904 178.242 176.300 0.064 0.000 1.110 98 R CA 0.755 56.884 56.100 0.049 0.000 0.988 98 R CB 0.002 30.322 30.300 0.034 0.000 0.871 98 R HN 0.206 nan 8.270 nan 0.000 0.458 99 R N -0.617 119.943 120.500 0.100 0.000 2.362 99 R HA 0.139 4.479 4.340 -0.000 0.000 0.227 99 R C 0.850 177.284 176.300 0.224 0.000 0.905 99 R CA 0.583 56.772 56.100 0.148 0.000 1.067 99 R CB 0.697 31.080 30.300 0.138 0.000 1.078 99 R HN 0.362 nan 8.270 nan 0.000 0.516 100 G N 0.996 109.887 108.800 0.151 0.000 2.149 100 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.235 100 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.235 100 G C -0.495 174.394 174.900 -0.019 0.000 1.018 100 G CA -0.038 45.096 45.100 0.057 0.000 0.728 100 G HN 0.333 nan 8.290 nan 0.000 0.508 101 Y N 0.100 120.408 120.300 0.012 0.000 2.468 101 Y HA 0.573 5.123 4.550 -0.000 0.000 0.342 101 Y C 0.363 176.276 175.900 0.022 0.000 1.021 101 Y CA -0.912 57.194 58.100 0.010 0.000 1.079 101 Y CB 1.657 40.117 38.460 -0.001 0.000 1.226 101 Y HN 0.081 nan 8.280 nan 0.000 0.460 102 D N 0.813 121.307 120.400 0.156 0.000 2.326 102 D HA 0.572 5.212 4.640 -0.000 0.000 0.251 102 D C -0.703 175.665 176.300 0.114 0.000 1.023 102 D CA -0.107 53.970 54.000 0.128 0.000 0.966 102 D CB 2.299 43.148 40.800 0.081 0.000 1.156 102 D HN 0.186 nan 8.370 nan 0.000 0.494 106 S N 0.950 116.755 115.700 0.176 0.000 2.736 106 S HA 0.840 5.310 4.470 -0.000 0.000 0.285 106 S C -0.728 173.891 174.600 0.031 0.000 1.163 106 S CA -0.132 58.121 58.200 0.088 0.000 1.025 106 S CB 1.478 64.704 63.200 0.044 0.000 1.030 106 S HN 0.780 nan 8.310 nan 0.000 0.486 107 A N 3.972 126.746 122.820 -0.076 0.000 2.304 107 A HA 0.772 5.092 4.320 -0.000 0.000 0.301 107 A C -0.399 177.024 177.584 -0.269 0.000 1.132 107 A CA -0.486 51.325 52.037 -0.376 0.000 0.819 107 A CB 0.818 19.573 19.000 -0.409 0.000 1.094 107 A HN 0.759 nan 8.150 nan 0.000 0.492 108 V N 1.131 120.843 119.914 -0.337 0.000 2.483 108 V HA 0.754 4.874 4.120 -0.000 0.000 0.295 108 V C 0.473 176.455 176.094 -0.187 0.000 1.035 108 V CA 0.382 62.567 62.300 -0.192 0.000 0.896 108 V CB 1.064 32.799 31.823 -0.146 0.000 0.986 108 V HN 1.378 nan 8.190 nan 0.000 0.447 109 A N 5.241 127.992 122.820 -0.115 0.000 2.602 109 A HA 0.826 5.145 4.320 -0.000 0.000 0.290 109 A C -2.516 175.035 177.584 -0.055 0.000 1.114 109 A CA -1.182 50.801 52.037 -0.090 0.000 0.683 109 A CB 1.204 20.154 19.000 -0.084 0.000 1.281 109 A HN 0.530 nan 8.150 nan 0.000 0.416 110 P HA -0.180 nan 4.420 nan 0.000 0.216 110 P C 1.264 178.551 177.300 -0.021 0.000 1.154 110 P CA 2.428 65.512 63.100 -0.028 0.000 0.865 110 P CB 0.163 31.849 31.700 -0.024 0.000 0.789 111 S N -2.557 113.130 115.700 -0.022 0.000 2.634 111 S HA 0.152 4.622 4.470 -0.000 0.000 0.221 111 S C 0.766 175.357 174.600 -0.015 0.000 0.952 111 S CA -0.315 57.876 58.200 -0.015 0.000 0.930 111 S CB -0.378 62.815 63.200 -0.013 0.000 0.780 111 S HN -0.016 nan 8.310 nan 0.000 0.498 112 R N 1.297 121.783 120.500 -0.023 0.000 2.680 112 R HA 0.551 4.891 4.340 -0.000 0.000 0.278 112 R C -0.406 175.882 176.300 -0.019 0.000 1.582 112 R CA -0.248 55.840 56.100 -0.021 0.000 1.177 112 R CB 0.913 31.193 30.300 -0.034 0.000 1.232 112 R HN 0.346 nan 8.270 nan 0.000 0.528 113 A N 1.739 124.560 122.820 0.002 0.000 2.555 113 A HA -0.064 4.256 4.320 -0.000 0.000 0.233 113 A C 1.119 178.720 177.584 0.029 0.000 1.060 113 A CA 0.218 52.268 52.037 0.022 0.000 0.759 113 A CB 0.310 19.336 19.000 0.044 0.000 0.995 113 A HN 0.953 nan 8.150 nan 0.000 0.506 114 E N 1.328 121.548 120.200 0.033 0.000 2.209 114 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 114 E C 1.743 178.417 176.600 0.125 0.000 0.993 114 E CA 1.675 58.069 56.400 -0.010 0.000 0.819 114 E CB -0.049 29.576 29.700 -0.126 0.000 0.745 114 E HN 0.747 nan 8.360 nan 0.000 0.477 115 K N 0.068 120.626 120.400 0.264 0.000 2.057 115 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 115 K C 1.983 178.681 176.600 0.163 0.000 1.049 115 K CA 1.378 57.851 56.287 0.310 0.000 0.931 115 K CB 0.088 32.690 32.500 0.170 0.000 0.714 115 K HN 0.056 nan 8.250 nan 0.000 0.440 116 V N 1.229 121.199 119.914 0.094 0.000 2.427 116 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 116 V C 2.416 178.538 176.094 0.047 0.000 1.051 116 V CA 1.885 64.218 62.300 0.055 0.000 1.048 116 V CB -0.595 31.247 31.823 0.031 0.000 0.666 116 V HN 0.468 nan 8.190 nan 0.000 0.456 117 A N -0.077 122.763 122.820 0.034 0.000 1.902 117 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 117 A C 2.382 179.985 177.584 0.032 0.000 1.181 117 A CA 2.056 54.100 52.037 0.011 0.000 0.623 117 A CB -0.630 18.351 19.000 -0.032 0.000 0.818 117 A HN 0.340 nan 8.150 nan 0.000 0.443 118 V N 0.135 120.088 119.914 0.065 0.000 2.307 118 V HA -0.315 3.805 4.120 -0.000 0.000 0.245 118 V C 2.594 178.740 176.094 0.087 0.000 1.045 118 V CA 2.174 64.530 62.300 0.093 0.000 1.024 118 V CB -1.077 30.876 31.823 0.216 0.000 0.651 118 V HN 0.651 nan 8.190 nan 0.000 0.449 119 Q N 0.185 120.038 119.800 0.089 0.000 2.181 119 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 119 Q C 2.404 178.430 176.000 0.045 0.000 0.980 119 Q CA 1.740 57.580 55.803 0.061 0.000 0.862 119 Q CB -0.483 28.285 28.738 0.050 0.000 0.905 119 Q HN 0.681 nan 8.270 nan 0.000 0.429 120 A N 1.043 123.888 122.820 0.042 0.000 1.902 120 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 120 A C 1.376 178.980 177.584 0.034 0.000 1.181 120 A CA 0.717 52.774 52.037 0.034 0.000 0.623 120 A CB -0.558 18.460 19.000 0.030 0.000 0.818 120 A HN 0.230 nan 8.150 nan 0.000 0.443 124 E N 0.665 120.880 120.200 0.026 0.000 2.393 124 E HA 0.390 4.740 4.350 -0.000 0.000 0.265 124 E C -0.160 176.456 176.600 0.026 0.000 0.941 124 E CA -0.925 55.490 56.400 0.026 0.000 0.801 124 E CB 1.213 30.931 29.700 0.029 0.000 1.313 124 E HN -0.129 nan 8.360 nan 0.000 0.435 125 R N 0.409 120.925 120.500 0.027 0.000 4.394 125 R HA 0.246 4.586 4.340 -0.000 0.000 0.257 125 R C -0.414 175.909 176.300 0.038 0.000 1.727 125 R CA -0.197 55.920 56.100 0.028 0.000 1.497 125 R CB -1.402 28.912 30.300 0.023 0.000 1.406 125 R HN 0.303 nan 8.270 nan 0.000 0.745 126 C N 0.650 119.973 119.300 0.038 0.000 2.576 126 C HA 0.147 4.607 4.460 -0.000 0.000 0.401 126 C C 1.735 176.754 174.990 0.048 0.000 1.314 126 C CA -0.553 58.492 59.018 0.044 0.000 1.855 126 C CB 0.249 28.008 27.740 0.031 0.000 2.537 126 C HN 0.573 nan 8.230 nan 0.000 0.578 127 E N 1.070 121.312 120.200 0.071 0.000 2.489 127 E HA 0.275 4.625 4.350 -0.000 0.000 0.193 127 E C 0.576 177.198 176.600 0.036 0.000 1.057 127 E CA 0.202 56.645 56.400 0.071 0.000 0.866 127 E CB 0.269 30.049 29.700 0.134 0.000 0.916 127 E HN 0.822 nan 8.360 nan 0.000 0.500 128 A N 0.432 123.263 122.820 0.018 0.000 2.583 128 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 128 A C -1.725 175.852 177.584 -0.012 0.000 1.045 128 A CA -0.403 51.629 52.037 -0.008 0.000 0.672 128 A CB 1.223 20.197 19.000 -0.043 0.000 1.283 128 A HN 0.040 nan 8.150 nan 0.000 0.419 129 A N 1.095 123.906 122.820 -0.014 0.000 2.332 129 A HA 0.729 5.049 4.320 -0.000 0.000 0.300 129 A C -0.868 176.694 177.584 -0.036 0.000 1.153 129 A CA -0.243 51.783 52.037 -0.017 0.000 0.764 129 A CB 0.320 19.324 19.000 0.007 0.000 1.174 129 A HN 0.792 nan 8.150 nan 0.000 0.467 130 I N 3.724 124.259 120.570 -0.058 0.000 2.328 130 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 130 I C -0.728 175.338 176.117 -0.085 0.000 1.012 130 I CA -0.228 61.026 61.300 -0.077 0.000 1.195 130 I CB 1.244 39.182 38.000 -0.102 0.000 1.350 130 I HN 0.496 nan 8.210 nan 0.000 0.464 131 L N 7.336 128.506 121.223 -0.089 0.000 2.265 131 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 131 L C -0.325 176.466 176.870 -0.131 0.000 1.033 131 L CA -0.634 54.136 54.840 -0.117 0.000 0.814 131 L CB 0.887 42.857 42.059 -0.149 0.000 1.203 131 L HN 0.419 nan 8.230 nan 0.000 0.423 132 L N 3.767 124.887 121.223 -0.172 0.000 2.315 132 L HA 0.290 4.629 4.340 -0.000 0.000 0.283 132 L C 1.251 177.990 176.870 -0.220 0.000 1.089 132 L CA -0.187 54.477 54.840 -0.293 0.000 0.833 132 L CB 0.744 42.461 42.059 -0.570 0.000 1.170 132 L HN 0.968 nan 8.230 nan 0.000 0.442 133 G N 2.126 110.879 108.800 -0.078 0.000 2.356 133 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.296 133 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.296 133 G C 0.475 175.404 174.900 0.048 0.000 1.022 133 G CA 0.728 45.874 45.100 0.076 0.000 0.961 133 G HN 0.684 nan 8.290 nan 0.000 0.510 134 T N -0.880 113.651 114.554 -0.038 0.000 2.903 134 T HA 0.359 4.709 4.350 -0.000 0.000 0.314 134 T C 1.551 176.234 174.700 -0.028 0.000 1.078 134 T CA 0.180 62.213 62.100 -0.112 0.000 1.114 134 T CB 0.276 69.014 68.868 -0.217 0.000 0.987 134 T HN 0.288 nan 8.240 nan 0.000 0.548 135 R N 2.434 122.919 120.500 -0.025 0.000 2.472 135 R HA 0.175 4.515 4.340 -0.000 0.000 0.279 135 R C -0.154 176.277 176.300 0.218 0.000 0.953 135 R CA -0.244 55.905 56.100 0.081 0.000 1.088 135 R CB -0.176 30.167 30.300 0.072 0.000 1.197 135 R HN 0.466 nan 8.270 nan 0.000 0.536 136 F N 2.879 122.838 119.950 0.014 0.000 2.572 136 F HA -0.027 4.500 4.527 0.000 0.000 0.370 136 F C 1.303 177.107 175.800 0.008 0.000 1.103 136 F CA -1.062 56.943 58.000 0.009 0.000 1.286 136 F CB 0.109 39.113 39.000 0.008 0.000 1.105 136 F HN 0.138 nan 8.300 nan 0.000 0.583 137 D N -0.003 120.479 120.400 0.135 0.000 2.478 137 D HA 0.150 4.790 4.640 -0.000 0.000 0.269 137 D C 1.069 177.394 176.300 0.041 0.000 1.232 137 D CA -0.377 53.661 54.000 0.064 0.000 1.059 137 D CB -0.149 40.662 40.800 0.019 0.000 1.104 137 D HN 0.424 nan 8.370 nan 0.000 0.566 138 T N -0.403 114.165 114.554 0.024 0.000 2.685 138 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 138 T C 0.876 175.572 174.700 -0.007 0.000 1.034 138 T CA 2.144 64.253 62.100 0.016 0.000 1.149 138 T CB -0.613 68.260 68.868 0.009 0.000 0.860 138 T HN 0.484 nan 8.240 nan 0.000 0.449 139 D N 0.974 121.354 120.400 -0.032 0.000 2.097 139 D HA -0.063 4.576 4.640 -0.000 0.000 0.195 139 D C 2.261 178.498 176.300 -0.105 0.000 0.989 139 D CA 1.014 54.979 54.000 -0.059 0.000 0.827 139 D CB -0.239 40.523 40.800 -0.065 0.000 0.966 139 D HN 0.510 nan 8.370 nan 0.000 0.456 140 E N 0.249 120.338 120.200 -0.184 0.000 2.077 140 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 140 E C 2.221 178.700 176.600 -0.202 0.000 0.989 140 E CA 0.494 56.661 56.400 -0.387 0.000 0.800 140 E CB -0.116 29.057 29.700 -0.879 0.000 0.746 140 E HN 0.267 nan 8.360 nan 0.000 0.452 141 L N 0.471 121.688 121.223 -0.010 0.000 2.017 141 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 141 L C 2.613 179.511 176.870 0.047 0.000 1.073 141 L CA 1.292 56.200 54.840 0.112 0.000 0.745 141 L CB -0.813 41.318 42.059 0.120 0.000 0.894 141 L HN 0.259 nan 8.230 nan 0.000 0.432 142 G N -0.381 108.425 108.800 0.010 0.000 2.491 142 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.218 142 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.218 142 G C 1.734 176.632 174.900 -0.004 0.000 1.180 142 G CA 0.977 46.079 45.100 0.002 0.000 0.774 142 G HN 0.493 nan 8.290 nan 0.000 0.562 143 A N 0.225 123.028 122.820 -0.028 0.000 1.940 143 A HA 0.010 4.329 4.320 -0.000 0.000 0.219 143 A C 2.387 179.969 177.584 -0.004 0.000 1.176 143 A CA 1.865 53.885 52.037 -0.029 0.000 0.631 143 A CB -0.422 18.540 19.000 -0.064 0.000 0.814 143 A HN 0.521 nan 8.150 nan 0.000 0.446 144 L N -0.428 120.805 121.223 0.017 0.000 2.056 144 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 144 L C 2.585 179.483 176.870 0.048 0.000 1.078 144 L CA 2.141 57.017 54.840 0.060 0.000 0.749 144 L CB -0.721 41.423 42.059 0.141 0.000 0.901 144 L HN 0.302 nan 8.230 nan 0.000 0.433 145 A N -1.096 121.749 122.820 0.041 0.000 2.070 145 A HA -0.171 4.148 4.320 -0.000 0.000 0.220 145 A C 1.835 179.431 177.584 0.020 0.000 1.159 145 A CA 1.625 53.680 52.037 0.030 0.000 0.656 145 A CB -0.694 18.322 19.000 0.027 0.000 0.800 145 A HN 0.561 nan 8.150 nan 0.000 0.453 146 D N -0.793 119.616 120.400 0.015 0.000 2.347 146 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 146 D C 1.886 178.193 176.300 0.012 0.000 0.976 146 D CA 0.623 54.629 54.000 0.010 0.000 0.884 146 D CB -0.015 40.787 40.800 0.004 0.000 0.915 146 D HN 0.522 nan 8.370 nan 0.000 0.526 147 R N -0.399 120.112 120.500 0.018 0.000 2.250 147 R HA 0.240 4.580 4.340 -0.000 0.000 0.194 147 R C 0.338 176.651 176.300 0.021 0.000 0.927 147 R CA 0.103 56.215 56.100 0.019 0.000 1.052 147 R CB 1.784 32.097 30.300 0.022 0.000 1.055 147 R HN -0.077 nan 8.270 nan 0.000 0.537 148 V N 1.309 121.237 119.914 0.024 0.000 3.077 148 V HA 0.331 4.451 4.120 -0.000 0.000 0.299 148 V C -2.850 173.256 176.094 0.019 0.000 1.276 148 V CA -2.465 59.848 62.300 0.022 0.000 0.993 148 V CB 2.614 34.452 31.823 0.025 0.000 1.076 148 V HN -0.085 nan 8.190 nan 0.000 0.434 149 P HA 0.454 nan 4.420 nan 0.000 0.265 149 P C -1.075 176.227 177.300 0.004 0.000 1.193 149 P CA 0.386 63.490 63.100 0.007 0.000 0.765 149 P CB 0.700 32.401 31.700 0.000 0.000 0.823 150 A N 3.393 126.216 122.820 0.006 0.000 2.454 150 A HA 0.826 5.146 4.320 -0.000 0.000 0.302 150 A C -1.577 176.005 177.584 -0.004 0.000 1.079 150 A CA -0.697 51.343 52.037 0.005 0.000 0.731 150 A CB 1.142 20.160 19.000 0.029 0.000 1.299 150 A HN 0.578 nan 8.150 nan 0.000 0.413 151 L N 2.262 123.475 121.223 -0.016 0.000 2.464 151 L HA 0.720 5.060 4.340 -0.000 0.000 0.266 151 L C -0.886 175.965 176.870 -0.032 0.000 0.965 151 L CA -0.850 53.976 54.840 -0.024 0.000 0.833 151 L CB 2.089 44.126 42.059 -0.038 0.000 1.296 151 L HN 0.874 nan 8.230 nan 0.000 0.405 152 V N 2.645 122.545 119.914 -0.023 0.000 2.713 152 V HA 0.774 4.894 4.120 -0.000 0.000 0.307 152 V C -0.564 175.510 176.094 -0.033 0.000 1.052 152 V CA -0.454 61.828 62.300 -0.030 0.000 0.967 152 V CB 1.681 33.499 31.823 -0.008 0.000 1.019 152 V HN 0.491 nan 8.190 nan 0.000 0.459 153 V N 3.402 123.289 119.914 -0.046 0.000 2.680 153 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 153 V C 0.840 176.941 176.094 0.012 0.000 1.052 153 V CA 0.058 62.337 62.300 -0.035 0.000 0.908 153 V CB 0.939 32.712 31.823 -0.084 0.000 1.001 153 V HN 2.147 nan 8.190 nan 0.000 0.431 154 A N 3.541 126.396 122.820 0.059 0.000 2.952 154 A HA -0.177 4.143 4.320 -0.000 0.000 0.252 154 A C 0.395 178.025 177.584 0.076 0.000 1.323 154 A CA 1.790 53.895 52.037 0.113 0.000 0.957 154 A CB -1.613 17.517 19.000 0.216 0.000 1.130 154 A HN 1.444 nan 8.150 nan 0.000 0.799 155 R N -2.855 117.674 120.500 0.048 0.000 2.765 155 R HA 0.743 5.083 4.340 -0.000 0.000 0.277 155 R C -0.352 175.965 176.300 0.029 0.000 1.028 155 R CA -0.404 55.721 56.100 0.042 0.000 0.860 155 R CB 0.416 30.746 30.300 0.049 0.000 1.270 155 R HN 1.512 nan 8.270 nan 0.000 0.484 156 A N 0.820 123.657 122.820 0.028 0.000 2.354 156 A HA 0.377 4.697 4.320 -0.000 0.000 0.269 156 A C 1.134 178.733 177.584 0.026 0.000 1.109 156 A CA -0.089 51.961 52.037 0.023 0.000 0.800 156 A CB 0.926 19.939 19.000 0.022 0.000 1.045 156 A HN 0.952 nan 8.150 nan 0.000 0.489 157 S N 2.086 117.800 115.700 0.023 0.000 2.387 157 S HA 0.207 4.676 4.470 -0.000 0.000 0.226 157 S C 1.516 176.136 174.600 0.033 0.000 1.026 157 S CA 1.253 59.470 58.200 0.029 0.000 0.972 157 S CB -0.644 62.571 63.200 0.024 0.000 0.814 157 S HN 2.629 nan 8.310 nan 0.000 0.477 158 G N 0.502 109.318 108.800 0.026 0.000 2.143 158 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.248 158 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.248 158 G C -0.375 174.538 174.900 0.022 0.000 0.991 158 G CA 0.439 45.553 45.100 0.024 0.000 0.689 158 G HN 0.978 nan 8.290 nan 0.000 0.522 159 L N -0.044 121.191 121.223 0.021 0.000 2.543 159 L HA 0.685 5.025 4.340 -0.000 0.000 0.265 159 L C -2.529 174.350 176.870 0.015 0.000 0.945 159 L CA -1.849 53.002 54.840 0.018 0.000 0.869 159 L CB 2.016 44.089 42.059 0.023 0.000 1.294 159 L HN -0.113 nan 8.230 nan 0.000 0.405 160 P HA 0.496 nan 4.420 nan 0.000 0.271 160 P C 0.456 177.762 177.300 0.010 0.000 1.216 160 P CA 0.773 63.878 63.100 0.010 0.000 0.771 160 P CB 1.188 32.893 31.700 0.008 0.000 0.864 161 G N 1.162 109.967 108.800 0.009 0.000 2.254 161 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.225 161 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.225 161 G C -0.162 174.744 174.900 0.010 0.000 1.003 161 G CA -0.229 44.876 45.100 0.008 0.000 0.622 161 G HN 0.521 nan 8.290 nan 0.000 0.507 162 V N 2.346 122.267 119.914 0.012 0.000 2.328 162 V HA 0.694 4.814 4.120 -0.000 0.000 0.278 162 V C 1.163 177.262 176.094 0.008 0.000 1.021 162 V CA -0.126 62.183 62.300 0.014 0.000 0.838 162 V CB 0.965 32.803 31.823 0.025 0.000 0.999 162 V HN 0.755 nan 8.190 nan 0.000 0.447 163 G N 3.525 112.325 108.800 0.001 0.000 2.606 163 G HA2 0.640 4.599 3.960 -0.000 0.000 0.252 163 G HA3 0.640 4.599 3.960 -0.000 0.000 0.252 163 G C -0.295 174.601 174.900 -0.007 0.000 1.206 163 G CA 0.282 45.379 45.100 -0.005 0.000 0.861 163 G HN 1.194 nan 8.290 nan 0.000 0.561 164 A N -0.673 122.142 122.820 -0.009 0.000 2.574 164 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 164 A C -1.309 176.266 177.584 -0.016 0.000 1.062 164 A CA -0.457 51.575 52.037 -0.010 0.000 0.686 164 A CB 2.092 21.093 19.000 0.001 0.000 1.285 164 A HN 1.233 nan 8.150 nan 0.000 0.403 165 V N 3.367 123.269 119.914 -0.020 0.000 2.462 165 V HA 0.637 4.757 4.120 -0.000 0.000 0.288 165 V C -0.209 175.877 176.094 -0.013 0.000 1.020 165 V CA -0.460 61.822 62.300 -0.029 0.000 0.857 165 V CB 1.240 33.035 31.823 -0.046 0.000 1.013 165 V HN 1.110 nan 8.190 nan 0.000 0.431 166 R N 2.888 123.385 120.500 -0.006 0.000 2.817 166 R HA 0.851 5.191 4.340 -0.000 0.000 0.268 166 R C -0.088 176.220 176.300 0.014 0.000 1.027 166 R CA -0.773 55.338 56.100 0.020 0.000 0.928 166 R CB 2.024 32.338 30.300 0.025 0.000 1.228 166 R HN 0.639 nan 8.270 nan 0.000 0.469 167 G N -0.333 108.488 108.800 0.035 0.000 2.476 167 G HA2 0.123 4.083 3.960 -0.000 0.000 0.286 167 G HA3 0.123 4.083 3.960 -0.000 0.000 0.286 167 G C -0.791 174.129 174.900 0.034 0.000 1.177 167 G CA -0.425 44.695 45.100 0.032 0.000 0.870 167 G HN 0.615 nan 8.290 nan 0.000 0.528 168 D N 0.653 121.076 120.400 0.038 0.000 2.508 168 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 168 D C 0.751 177.089 176.300 0.064 0.000 1.171 168 D CA -0.339 53.685 54.000 0.040 0.000 1.006 168 D CB 0.294 41.116 40.800 0.036 0.000 1.073 168 D HN 0.242 nan 8.370 nan 0.000 0.513 169 D N 2.014 122.440 120.400 0.044 0.000 2.133 169 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 169 D C 2.076 178.402 176.300 0.044 0.000 0.997 169 D CA 0.873 54.885 54.000 0.020 0.000 0.840 169 D CB 0.354 41.116 40.800 -0.064 0.000 0.947 169 D HN 0.283 nan 8.370 nan 0.000 0.452 170 V N 1.626 121.562 119.914 0.037 0.000 2.261 170 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 170 V C 2.621 178.749 176.094 0.057 0.000 1.047 170 V CA 1.945 64.269 62.300 0.039 0.000 1.015 170 V CB -0.848 30.993 31.823 0.030 0.000 0.642 170 V HN 0.195 nan 8.190 nan 0.000 0.446 171 A N 0.382 123.236 122.820 0.057 0.000 1.908 171 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 171 A C 2.411 180.040 177.584 0.076 0.000 1.181 171 A CA 2.047 54.119 52.037 0.058 0.000 0.627 171 A CB -1.270 17.758 19.000 0.047 0.000 0.818 171 A HN 0.546 nan 8.150 nan 0.000 0.445 172 G N -0.206 108.666 108.800 0.119 0.000 2.433 172 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.216 172 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.216 172 G C 1.580 176.594 174.900 0.190 0.000 1.186 172 G CA 1.113 46.304 45.100 0.152 0.000 0.779 172 G HN 0.519 nan 8.290 nan 0.000 0.543 173 I N 0.701 121.417 120.570 0.243 0.000 2.394 173 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 173 I C 2.747 178.942 176.117 0.130 0.000 1.136 173 I CA 1.463 62.879 61.300 0.193 0.000 1.425 173 I CB 0.004 38.068 38.000 0.106 0.000 1.079 173 I HN 0.118 nan 8.210 nan 0.000 0.425 174 T N 1.316 115.928 114.554 0.096 0.000 2.788 174 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 174 T C 1.839 176.590 174.700 0.085 0.000 1.044 174 T CA 1.477 63.623 62.100 0.078 0.000 1.139 174 T CB -0.292 68.615 68.868 0.065 0.000 0.867 174 T HN 0.305 nan 8.240 nan 0.000 0.454 175 L N 0.718 121.985 121.223 0.074 0.000 2.046 175 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 175 L C 3.083 180.003 176.870 0.084 0.000 1.077 175 L CA 1.263 56.141 54.840 0.063 0.000 0.747 175 L CB -0.741 41.329 42.059 0.017 0.000 0.896 175 L HN 0.247 nan 8.230 nan 0.000 0.432 176 A N -0.252 122.617 122.820 0.081 0.000 1.883 176 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 176 A C 2.343 180.008 177.584 0.136 0.000 1.186 176 A CA 2.006 54.111 52.037 0.113 0.000 0.624 176 A CB -0.911 18.163 19.000 0.122 0.000 0.822 176 A HN 0.187 nan 8.150 nan 0.000 0.444 177 V N 0.654 120.631 119.914 0.105 0.000 2.295 177 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 177 V C 2.212 178.267 176.094 -0.066 0.000 1.049 177 V CA 2.312 64.624 62.300 0.020 0.000 1.024 177 V CB -0.873 30.922 31.823 -0.046 0.000 0.648 177 V HN 0.511 nan 8.190 nan 0.000 0.447 178 D N -0.812 119.599 120.400 0.019 0.000 2.123 178 D HA -0.219 4.420 4.640 -0.000 0.000 0.196 178 D C 2.036 178.375 176.300 0.065 0.000 0.992 178 D CA 1.936 55.970 54.000 0.057 0.000 0.833 178 D CB -0.403 40.486 40.800 0.147 0.000 0.954 178 D HN 0.650 nan 8.370 nan 0.000 0.455 179 H N 0.542 119.621 119.070 0.014 0.000 2.319 179 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 179 H C 2.141 177.492 175.328 0.039 0.000 1.092 179 H CA 1.372 57.436 56.048 0.026 0.000 1.302 179 H CB -0.474 29.300 29.762 0.020 0.000 1.373 179 H HN 0.077 nan 8.280 nan 0.000 0.497 180 L N -0.186 120.971 121.223 -0.109 0.000 2.056 180 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 180 L C 2.775 179.638 176.870 -0.012 0.000 1.078 180 L CA 1.629 56.415 54.840 -0.091 0.000 0.749 180 L CB -0.694 41.336 42.059 -0.047 0.000 0.901 180 L HN 0.532 nan 8.230 nan 0.000 0.433 181 T N -3.274 111.215 114.554 -0.108 0.000 2.821 181 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 181 T C 1.664 176.328 174.700 -0.061 0.000 1.046 181 T CA 1.223 63.245 62.100 -0.130 0.000 1.139 181 T CB -0.315 68.303 68.868 -0.416 0.000 0.871 181 T HN 0.348 nan 8.240 nan 0.000 0.454 182 E N 0.783 120.955 120.200 -0.046 0.000 2.209 182 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 182 E C 1.732 178.299 176.600 -0.054 0.000 0.993 182 E CA 0.669 57.060 56.400 -0.016 0.000 0.819 182 E CB -0.239 29.472 29.700 0.018 0.000 0.745 182 E HN 0.547 nan 8.360 nan 0.000 0.477 183 L N -0.732 120.431 121.223 -0.101 0.000 2.612 183 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 183 L C 1.335 178.091 176.870 -0.188 0.000 1.140 183 L CA 0.479 55.246 54.840 -0.121 0.000 0.896 183 L CB 0.387 42.374 42.059 -0.120 0.000 1.065 183 L HN 0.422 nan 8.230 nan 0.000 0.447 184 G N -1.421 107.291 108.800 -0.146 0.000 2.176 184 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 184 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 184 G C 0.270 175.052 174.900 -0.197 0.000 0.986 184 G CA -0.459 44.538 45.100 -0.171 0.000 0.643 184 G HN 0.375 nan 8.290 nan 0.000 0.522 185 H N 0.270 119.304 119.070 -0.060 0.000 2.732 185 H HA 0.421 4.977 4.556 -0.000 0.000 0.351 185 H C 1.466 176.770 175.328 -0.041 0.000 1.090 185 H CA 0.707 56.729 56.048 -0.043 0.000 1.431 185 H CB 0.896 30.631 29.762 -0.044 0.000 1.447 185 H HN 0.418 nan 8.280 nan 0.000 0.582 186 R N 1.609 122.168 120.500 0.097 0.000 2.444 186 R HA 0.056 4.396 4.340 -0.000 0.000 0.201 186 R C -0.076 176.262 176.300 0.064 0.000 0.861 186 R CA -0.088 56.043 56.100 0.051 0.000 1.034 186 R CB 0.333 30.649 30.300 0.028 0.000 1.347 186 R HN 0.481 nan 8.270 nan 0.000 0.659 187 N N 1.747 120.498 118.700 0.084 0.000 2.719 187 N HA 0.261 5.001 4.740 -0.000 0.000 0.243 187 N C -1.128 174.443 175.510 0.103 0.000 1.104 187 N CA 0.086 53.185 53.050 0.082 0.000 0.981 187 N CB 0.655 39.184 38.487 0.069 0.000 1.290 187 N HN 0.056 nan 8.380 nan 0.000 0.513 188 I N 1.234 121.884 120.570 0.133 0.000 2.441 188 I HA 0.608 4.778 4.170 -0.000 0.000 0.295 188 I C -0.040 176.257 176.117 0.299 0.000 0.994 188 I CA -0.976 60.435 61.300 0.185 0.000 1.144 188 I CB 1.750 39.876 38.000 0.210 0.000 1.314 188 I HN 0.301 nan 8.210 nan 0.000 0.445 189 A N 4.266 127.181 122.820 0.159 0.000 2.356 189 A HA 0.739 5.059 4.320 -0.000 0.000 0.323 189 A C -1.353 176.098 177.584 -0.222 0.000 1.119 189 A CA -0.392 51.669 52.037 0.041 0.000 0.790 189 A CB 1.145 20.143 19.000 -0.004 0.000 1.273 189 A HN 0.784 nan 8.150 nan 0.000 0.452 190 H N 0.670 119.383 119.070 -0.596 0.000 2.589 190 H HA 0.626 5.181 4.556 -0.000 0.000 0.351 190 H C -1.446 173.674 175.328 -0.346 0.000 1.074 190 H CA -0.718 54.880 56.048 -0.750 0.000 1.203 190 H CB 0.875 29.693 29.762 -1.573 0.000 1.558 190 H HN 0.460 nan 8.280 nan 0.000 0.522 191 I N 5.414 125.569 120.570 -0.691 0.000 2.306 191 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 191 I C -0.239 175.407 176.117 -0.785 0.000 1.036 191 I CA -0.811 60.183 61.300 -0.510 0.000 1.221 191 I CB 0.554 38.409 38.000 -0.243 0.000 1.385 191 I HN 0.701 nan 8.210 nan 0.000 0.472 192 D N 4.625 124.600 120.400 -0.710 0.000 2.398 192 D HA 0.136 4.776 4.640 -0.000 0.000 0.247 192 D C 1.125 177.177 176.300 -0.414 0.000 1.227 192 D CA -0.624 53.094 54.000 -0.470 0.000 0.980 192 D CB 0.994 41.694 40.800 -0.168 0.000 1.106 192 D HN 0.511 nan 8.370 nan 0.000 0.493 193 G N -1.275 107.089 108.800 -0.728 0.000 3.314 193 G HA2 0.434 4.393 3.960 -0.000 0.000 0.238 193 G HA3 0.434 4.393 3.960 -0.000 0.000 0.238 193 G C 0.863 175.320 174.900 -0.739 0.000 1.184 193 G CA 0.450 44.675 45.100 -1.459 0.000 0.806 193 G HN 0.992 nan 8.290 nan 0.000 0.536 194 A N 0.919 123.496 122.820 -0.405 0.000 5.295 194 A HA -0.270 4.050 4.320 -0.000 0.000 0.313 194 A C 1.196 178.659 177.584 -0.203 0.000 1.912 194 A CA 1.474 53.367 52.037 -0.240 0.000 0.714 194 A CB -1.217 17.661 19.000 -0.204 0.000 1.319 194 A HN 0.289 nan 8.150 nan 0.000 0.375 195 D N 1.080 121.385 120.400 -0.159 0.000 2.368 195 D HA 0.490 5.130 4.640 -0.000 0.000 0.218 195 D C 0.577 176.822 176.300 -0.093 0.000 1.112 195 D CA 0.844 54.783 54.000 -0.100 0.000 0.834 195 D CB -0.210 40.555 40.800 -0.058 0.000 0.953 195 D HN 0.930 nan 8.370 nan 0.000 0.505 196 A N 1.727 124.447 122.820 -0.166 0.000 2.386 196 A HA 0.376 4.696 4.320 -0.000 0.000 0.248 196 A C -2.222 175.368 177.584 0.011 0.000 1.082 196 A CA -0.926 51.059 52.037 -0.085 0.000 0.789 196 A CB -0.071 18.843 19.000 -0.144 0.000 1.025 196 A HN -0.117 nan 8.150 nan 0.000 0.490 197 P HA 0.230 nan 4.420 nan 0.000 0.262 197 P C 1.028 178.448 177.300 0.201 0.000 1.182 197 P CA 2.067 65.240 63.100 0.121 0.000 0.761 197 P CB 0.563 32.340 31.700 0.129 0.000 0.795 198 G N 2.657 111.543 108.800 0.144 0.000 2.234 198 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.235 198 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.235 198 G C 1.298 176.355 174.900 0.262 0.000 0.997 198 G CA 0.308 45.502 45.100 0.157 0.000 0.623 198 G HN 0.707 nan 8.290 nan 0.000 0.514 199 G N 1.111 110.028 108.800 0.195 0.000 2.511 199 G HA2 0.154 4.114 3.960 -0.000 0.000 0.216 199 G HA3 0.154 4.114 3.960 -0.000 0.000 0.216 199 G C 2.094 177.035 174.900 0.068 0.000 1.218 199 G CA 3.276 48.393 45.100 0.028 0.000 0.788 199 G HN 1.654 nan 8.290 nan 0.000 0.560 200 A N 0.922 123.762 122.820 0.033 0.000 1.892 200 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 200 A C 2.134 179.751 177.584 0.054 0.000 1.188 200 A CA 2.399 54.459 52.037 0.038 0.000 0.631 200 A CB -0.644 18.370 19.000 0.024 0.000 0.822 200 A HN 0.322 nan 8.150 nan 0.000 0.447 201 D N -0.762 119.669 120.400 0.051 0.000 2.097 201 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 201 D C 2.209 178.530 176.300 0.034 0.000 0.989 201 D CA 1.244 55.267 54.000 0.037 0.000 0.827 201 D CB -0.302 40.513 40.800 0.024 0.000 0.966 201 D HN 0.449 nan 8.370 nan 0.000 0.456 202 R N 0.030 120.555 120.500 0.040 0.000 2.148 202 R HA 0.011 4.351 4.340 -0.000 0.000 0.227 202 R C 2.307 178.596 176.300 -0.017 0.000 1.103 202 R CA 0.626 56.723 56.100 -0.006 0.000 0.983 202 R CB -0.003 30.287 30.300 -0.016 0.000 0.874 202 R HN 0.109 nan 8.270 nan 0.000 0.451 203 R N 0.638 121.197 120.500 0.098 0.000 2.062 203 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 203 R C 2.118 178.496 176.300 0.130 0.000 1.128 203 R CA 1.452 57.641 56.100 0.148 0.000 0.960 203 R CB -0.184 30.218 30.300 0.170 0.000 0.855 203 R HN 0.192 nan 8.270 nan 0.000 0.432 204 A N 0.295 123.165 122.820 0.084 0.000 1.898 204 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 204 A C 2.348 179.960 177.584 0.047 0.000 1.181 204 A CA 1.628 53.702 52.037 0.062 0.000 0.620 204 A CB -1.197 17.828 19.000 0.042 0.000 0.819 204 A HN 0.584 nan 8.150 nan 0.000 0.442 205 G N -1.213 107.612 108.800 0.042 0.000 2.422 205 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.218 205 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.218 205 G C 1.454 176.370 174.900 0.027 0.000 1.146 205 G CA 1.184 46.302 45.100 0.030 0.000 0.769 205 G HN 0.496 nan 8.290 nan 0.000 0.547 206 F N 1.213 121.095 119.950 -0.114 0.000 2.102 206 F HA 0.040 4.566 4.527 -0.000 0.000 0.298 206 F C 2.429 178.202 175.800 -0.044 0.000 1.105 206 F CA 1.203 59.123 58.000 -0.134 0.000 1.239 206 F CB -0.259 38.551 39.000 -0.316 0.000 0.991 206 F HN 0.048 nan 8.300 nan 0.000 0.474 207 L N -0.147 121.033 121.223 -0.072 0.000 2.083 207 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 207 L C 2.790 179.576 176.870 -0.140 0.000 1.083 207 L CA 1.092 55.857 54.840 -0.125 0.000 0.752 207 L CB -1.198 40.886 42.059 0.043 0.000 0.899 207 L HN 0.264 nan 8.230 nan 0.000 0.433 208 A N 0.225 122.998 122.820 -0.079 0.000 1.877 208 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 208 A C 1.687 179.231 177.584 -0.067 0.000 1.186 208 A CA 1.118 53.123 52.037 -0.053 0.000 0.620 208 A CB -0.674 18.313 19.000 -0.021 0.000 0.822 208 A HN 0.352 nan 8.150 nan 0.000 0.443 212 R N -0.409 120.079 120.500 -0.020 0.000 2.152 212 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 212 R C 0.799 177.014 176.300 -0.142 0.000 1.117 212 R CA 1.235 57.289 56.100 -0.077 0.000 0.981 212 R CB -0.148 30.093 30.300 -0.098 0.000 0.870 212 R HN 0.315 nan 8.270 nan 0.000 0.451 213 H N -1.738 117.300 119.070 -0.053 0.000 2.526 213 H HA 0.203 4.758 4.556 -0.000 0.000 0.274 213 H C 0.821 176.128 175.328 -0.035 0.000 0.999 213 H CA 0.611 56.635 56.048 -0.040 0.000 1.157 213 H CB 0.912 30.649 29.762 -0.042 0.000 1.407 213 H HN 0.406 nan 8.280 nan 0.000 0.568 214 G N 0.928 109.755 108.800 0.045 0.000 2.176 214 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 214 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 214 G C 0.462 175.377 174.900 0.025 0.000 1.024 214 G CA 0.451 45.564 45.100 0.022 0.000 0.755 214 G HN 0.456 nan 8.290 nan 0.000 0.507 215 L N -0.061 121.175 121.223 0.022 0.000 3.014 215 L HA 0.231 4.571 4.340 -0.000 0.000 0.263 215 L C 2.185 179.047 176.870 -0.013 0.000 1.207 215 L CA 0.363 55.206 54.840 0.005 0.000 1.017 215 L CB 0.431 42.487 42.059 -0.004 0.000 1.360 215 L HN 0.170 nan 8.230 nan 0.000 0.560 216 S N 1.192 116.882 115.700 -0.015 0.000 2.419 216 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 216 S C 2.082 176.686 174.600 0.007 0.000 1.019 216 S CA 1.559 59.750 58.200 -0.015 0.000 0.982 216 S CB 0.026 63.220 63.200 -0.011 0.000 0.789 216 S HN 0.577 nan 8.310 nan 0.000 0.490 217 A N 0.800 123.627 122.820 0.011 0.000 2.208 217 A HA 0.138 4.458 4.320 -0.000 0.000 0.209 217 A C 1.714 179.314 177.584 0.027 0.000 1.161 217 A CA 0.890 52.938 52.037 0.018 0.000 0.782 217 A CB -0.100 18.908 19.000 0.014 0.000 0.816 217 A HN 0.490 nan 8.150 nan 0.000 0.477 218 S N -1.382 114.336 115.700 0.030 0.000 2.754 218 S HA 0.636 5.105 4.470 -0.000 0.000 0.247 218 S C 0.321 174.963 174.600 0.070 0.000 1.031 218 S CA 0.226 58.452 58.200 0.043 0.000 1.014 218 S CB -0.027 63.196 63.200 0.038 0.000 0.918 218 S HN 0.707 nan 8.310 nan 0.000 0.519 219 A N 1.433 124.299 122.820 0.076 0.000 2.292 219 A HA 0.729 5.049 4.320 -0.000 0.000 0.319 219 A C -0.076 177.627 177.584 0.199 0.000 1.206 219 A CA -0.400 51.727 52.037 0.150 0.000 0.835 219 A CB 0.742 19.773 19.000 0.051 0.000 1.164 219 A HN 0.295 nan 8.150 nan 0.000 0.505 220 T N 1.739 116.452 114.554 0.264 0.000 2.848 220 T HA 0.554 4.904 4.350 -0.000 0.000 0.285 220 T C -0.764 174.028 174.700 0.153 0.000 0.995 220 T CA -0.377 61.823 62.100 0.165 0.000 0.970 220 T CB 1.440 70.359 68.868 0.086 0.000 0.976 220 T HN 0.454 nan 8.240 nan 0.000 0.441 221 V N 3.789 123.767 119.914 0.107 0.000 2.444 221 V HA 0.642 4.762 4.120 -0.000 0.000 0.294 221 V C -0.096 175.986 176.094 -0.020 0.000 1.022 221 V CA -0.883 61.441 62.300 0.040 0.000 0.850 221 V CB 1.541 33.442 31.823 0.131 0.000 0.992 221 V HN 0.831 nan 8.190 nan 0.000 0.426 222 V N 1.407 121.265 119.914 -0.093 0.000 2.628 222 V HA 0.670 4.789 4.120 -0.000 0.000 0.306 222 V C 0.158 176.176 176.094 -0.126 0.000 1.045 222 V CA -0.463 61.785 62.300 -0.087 0.000 0.905 222 V CB 1.678 33.453 31.823 -0.081 0.000 0.997 222 V HN 0.737 nan 8.190 nan 0.000 0.436 223 T N 4.224 118.721 114.554 -0.096 0.000 2.853 223 T HA 0.537 4.887 4.350 -0.000 0.000 0.298 223 T C 0.739 175.362 174.700 -0.128 0.000 0.978 223 T CA 0.813 62.845 62.100 -0.114 0.000 1.152 223 T CB 0.831 69.650 68.868 -0.082 0.000 0.914 223 T HN 1.255 nan 8.240 nan 0.000 0.539 224 G N 1.446 110.142 108.800 -0.172 0.000 3.407 224 G HA2 0.862 4.822 3.960 -0.000 0.000 0.187 224 G HA3 0.862 4.822 3.960 -0.000 0.000 0.187 224 G C 0.031 174.834 174.900 -0.162 0.000 1.262 224 G CA -0.032 44.976 45.100 -0.153 0.000 0.808 224 G HN 1.057 nan 8.290 nan 0.000 0.687 225 G N -2.100 106.598 108.800 -0.170 0.000 2.364 225 G HA2 0.466 4.426 3.960 -0.000 0.000 0.286 225 G HA3 0.466 4.426 3.960 -0.000 0.000 0.286 225 G C 0.314 175.168 174.900 -0.076 0.000 1.241 225 G CA 1.267 46.266 45.100 -0.168 0.000 0.887 225 G HN 1.252 nan 8.290 nan 0.000 0.484 226 T N -2.119 112.434 114.554 -0.002 0.000 3.054 226 T HA 0.404 4.754 4.350 -0.000 0.000 0.255 226 T C 1.006 175.752 174.700 0.075 0.000 1.035 226 T CA 1.257 63.436 62.100 0.132 0.000 0.941 226 T CB -0.083 68.867 68.868 0.138 0.000 1.026 226 T HN 1.224 nan 8.240 nan 0.000 0.533 227 T N -0.737 113.835 114.554 0.030 0.000 2.949 227 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 227 T C 0.686 175.394 174.700 0.014 0.000 1.034 227 T CA -0.642 61.469 62.100 0.018 0.000 1.018 227 T CB 1.957 70.826 68.868 0.001 0.000 1.135 227 T HN -0.054 nan 8.240 nan 0.000 0.532 228 E N 0.476 120.683 120.200 0.011 0.000 2.160 228 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 228 E C 2.093 178.694 176.600 0.001 0.000 0.991 228 E CA 1.710 58.115 56.400 0.009 0.000 0.810 228 E CB -0.712 28.994 29.700 0.009 0.000 0.742 228 E HN 0.752 nan 8.360 nan 0.000 0.466 229 T N 0.748 115.299 114.554 -0.004 0.000 2.746 229 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 229 T C 1.493 176.185 174.700 -0.013 0.000 1.039 229 T CA 1.495 63.589 62.100 -0.011 0.000 1.142 229 T CB -0.214 68.646 68.868 -0.015 0.000 0.866 229 T HN 0.127 nan 8.240 nan 0.000 0.444 230 E N 0.690 120.880 120.200 -0.017 0.000 2.150 230 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 230 E C 2.382 178.968 176.600 -0.023 0.000 0.985 230 E CA 0.851 57.235 56.400 -0.027 0.000 0.814 230 E CB -0.707 28.966 29.700 -0.044 0.000 0.752 230 E HN 0.509 nan 8.360 nan 0.000 0.466 231 G N 0.824 109.617 108.800 -0.012 0.000 2.433 231 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 231 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 231 G C 1.687 176.585 174.900 -0.003 0.000 1.186 231 G CA 1.027 46.122 45.100 -0.010 0.000 0.779 231 G HN 0.397 nan 8.290 nan 0.000 0.543 232 A N 0.546 123.368 122.820 0.002 0.000 1.858 232 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 232 A C 2.267 179.871 177.584 0.033 0.000 1.190 232 A CA 2.039 54.083 52.037 0.012 0.000 0.617 232 A CB -0.407 18.591 19.000 -0.002 0.000 0.827 232 A HN 0.281 nan 8.150 nan 0.000 0.443 233 E N 0.213 120.426 120.200 0.021 0.000 2.051 233 E HA -0.072 4.277 4.350 -0.000 0.000 0.192 233 E C 1.548 178.186 176.600 0.063 0.000 0.991 233 E CA 0.787 57.218 56.400 0.051 0.000 0.799 233 E CB -1.065 28.646 29.700 0.019 0.000 0.748 233 E HN 0.526 nan 8.360 nan 0.000 0.449 237 T N 2.563 117.049 114.554 -0.113 0.000 2.665 237 T HA -0.125 4.224 4.350 -0.000 0.000 0.268 237 T C 2.012 176.631 174.700 -0.136 0.000 1.035 237 T CA 2.030 64.037 62.100 -0.156 0.000 1.151 237 T CB -0.404 68.430 68.868 -0.057 0.000 0.862 237 T HN 0.245 nan 8.240 nan 0.000 0.438 238 L N 0.288 121.462 121.223 -0.081 0.000 2.083 238 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 238 L C 2.469 179.302 176.870 -0.062 0.000 1.083 238 L CA 1.069 55.874 54.840 -0.057 0.000 0.752 238 L CB -0.608 41.429 42.059 -0.037 0.000 0.899 238 L HN 0.258 nan 8.230 nan 0.000 0.433 239 L N -1.023 120.153 121.223 -0.078 0.000 2.201 239 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 239 L C 1.523 178.338 176.870 -0.091 0.000 1.105 239 L CA 0.456 55.258 54.840 -0.064 0.000 0.775 239 L CB -0.262 41.776 42.059 -0.035 0.000 0.913 239 L HN 0.263 nan 8.230 nan 0.000 0.440 243 T N 2.070 116.625 114.554 0.002 0.000 3.150 243 T HA 0.485 4.835 4.350 -0.000 0.000 0.383 243 T C -2.729 171.977 174.700 0.011 0.000 1.313 243 T CA -0.931 61.175 62.100 0.009 0.000 1.235 243 T CB 1.482 70.358 68.868 0.015 0.000 1.088 243 T HN -0.098 nan 8.240 nan 0.000 0.556 244 P HA 0.227 nan 4.420 nan 0.000 0.268 244 P C -2.295 175.019 177.300 0.022 0.000 1.208 244 P CA -1.008 62.096 63.100 0.007 0.000 0.777 244 P CB 0.083 31.784 31.700 0.002 0.000 0.875 245 P HA 0.073 nan 4.420 nan 0.000 0.279 245 P C 0.298 177.624 177.300 0.043 0.000 1.252 245 P CA -0.214 62.910 63.100 0.041 0.000 0.811 245 P CB 0.824 32.547 31.700 0.038 0.000 1.035 246 T N -2.270 112.329 114.554 0.075 0.000 3.060 246 T HA 0.476 4.826 4.350 -0.000 0.000 0.249 246 T C 0.586 175.283 174.700 -0.005 0.000 1.079 246 T CA -0.012 62.154 62.100 0.110 0.000 1.013 246 T CB -0.092 68.925 68.868 0.248 0.000 0.975 246 T HN 0.617 nan 8.240 nan 0.000 0.518 247 A N 0.407 123.168 122.820 -0.097 0.000 2.549 247 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 247 A C -1.416 176.115 177.584 -0.089 0.000 1.061 247 A CA -0.740 51.148 52.037 -0.249 0.000 0.690 247 A CB 2.020 20.679 19.000 -0.567 0.000 1.287 247 A HN 0.301 nan 8.150 nan 0.000 0.402 248 V N 1.348 121.218 119.914 -0.074 0.000 2.668 248 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 248 V C -0.751 175.332 176.094 -0.018 0.000 1.071 248 V CA -0.599 61.677 62.300 -0.039 0.000 0.894 248 V CB 1.826 33.625 31.823 -0.040 0.000 1.008 248 V HN 0.733 nan 8.190 nan 0.000 0.425 249 V N 4.186 124.097 119.914 -0.005 0.000 2.328 249 V HA 0.715 4.835 4.120 -0.000 0.000 0.278 249 V C 0.661 176.804 176.094 0.082 0.000 1.021 249 V CA -0.325 62.013 62.300 0.064 0.000 0.838 249 V CB 1.392 33.282 31.823 0.112 0.000 0.999 249 V HN 1.022 nan 8.190 nan 0.000 0.447 250 A N 3.813 126.666 122.820 0.055 0.000 2.304 250 A HA 0.544 4.864 4.320 -0.000 0.000 0.271 250 A C 0.682 178.329 177.584 0.104 0.000 1.091 250 A CA -0.306 51.748 52.037 0.028 0.000 0.812 250 A CB 0.244 19.256 19.000 0.018 0.000 1.056 250 A HN 0.769 nan 8.150 nan 0.000 0.489 251 F N 1.582 121.486 119.950 -0.077 0.000 2.095 251 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 251 F C 0.908 176.691 175.800 -0.029 0.000 1.104 251 F CA 2.217 60.190 58.000 -0.046 0.000 1.232 251 F CB -0.050 38.884 39.000 -0.110 0.000 0.987 251 F HN 0.777 nan 8.300 nan 0.000 0.475 252 N N -1.530 117.099 118.700 -0.118 0.000 2.853 252 N HA 0.140 4.880 4.740 -0.000 0.000 0.258 252 N C -0.009 175.484 175.510 -0.027 0.000 1.444 252 N CA -0.179 52.769 53.050 -0.169 0.000 0.837 252 N CB 0.140 38.478 38.487 -0.249 0.000 1.489 252 N HN -0.186 nan 8.380 nan 0.000 0.529 253 D N -0.014 120.369 120.400 -0.029 0.000 2.123 253 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 253 D C 1.530 177.834 176.300 0.007 0.000 0.992 253 D CA 1.364 55.359 54.000 -0.009 0.000 0.833 253 D CB 0.013 40.806 40.800 -0.012 0.000 0.954 253 D HN 0.635 nan 8.370 nan 0.000 0.455 254 R N 0.140 120.652 120.500 0.020 0.000 2.092 254 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 254 R C 2.359 178.676 176.300 0.029 0.000 1.119 254 R CA 1.192 57.309 56.100 0.027 0.000 0.970 254 R CB -0.560 29.762 30.300 0.037 0.000 0.864 254 R HN 0.242 nan 8.270 nan 0.000 0.440 255 C N 0.133 119.458 119.300 0.042 0.000 2.446 255 C HA 0.102 4.562 4.460 -0.000 0.000 0.277 255 C C 2.838 177.840 174.990 0.020 0.000 1.275 255 C CA 0.933 59.975 59.018 0.040 0.000 1.727 255 C CB -0.915 26.871 27.740 0.077 0.000 2.010 255 C HN 0.654 nan 8.230 nan 0.000 0.486 256 A N -0.307 122.523 122.820 0.017 0.000 1.933 256 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 256 A C 2.270 179.858 177.584 0.007 0.000 1.175 256 A CA 2.461 54.503 52.037 0.008 0.000 0.628 256 A CB -1.271 17.732 19.000 0.005 0.000 0.814 256 A HN 0.622 nan 8.150 nan 0.000 0.444 257 T N -0.223 114.336 114.554 0.008 0.000 2.759 257 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 257 T C 1.888 176.596 174.700 0.013 0.000 1.042 257 T CA 1.565 63.670 62.100 0.009 0.000 1.140 257 T CB -0.504 68.370 68.868 0.011 0.000 0.864 257 T HN 0.602 nan 8.240 nan 0.000 0.455 258 G N 0.554 109.361 108.800 0.012 0.000 2.421 258 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 258 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 258 G C 1.675 176.581 174.900 0.010 0.000 1.143 258 G CA 0.550 45.656 45.100 0.010 0.000 0.784 258 G HN 0.435 nan 8.290 nan 0.000 0.541 259 V N 0.965 120.884 119.914 0.008 0.000 2.307 259 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 259 V C 2.889 178.990 176.094 0.012 0.000 1.045 259 V CA 1.384 63.688 62.300 0.007 0.000 1.024 259 V CB -0.428 31.394 31.823 -0.001 0.000 0.651 259 V HN 0.332 nan 8.190 nan 0.000 0.449 260 L N -0.227 121.004 121.223 0.013 0.000 2.093 260 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 260 L C 2.404 179.288 176.870 0.023 0.000 1.085 260 L CA 1.459 56.310 54.840 0.018 0.000 0.755 260 L CB -0.785 41.285 42.059 0.018 0.000 0.904 260 L HN 0.346 nan 8.230 nan 0.000 0.435 261 D N 0.127 120.541 120.400 0.022 0.000 2.117 261 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 261 D C 2.093 178.404 176.300 0.019 0.000 0.987 261 D CA 1.206 55.220 54.000 0.023 0.000 0.829 261 D CB -0.136 40.676 40.800 0.019 0.000 0.961 261 D HN 0.178 nan 8.370 nan 0.000 0.460 262 L N 0.604 121.837 121.223 0.018 0.000 2.027 262 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 262 L C 2.273 179.159 176.870 0.026 0.000 1.074 262 L CA 1.225 56.077 54.840 0.020 0.000 0.745 262 L CB -0.473 41.603 42.059 0.028 0.000 0.898 262 L HN -0.028 nan 8.230 nan 0.000 0.433 263 L N -1.421 119.818 121.223 0.026 0.000 2.042 263 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 263 L C 2.617 179.502 176.870 0.025 0.000 1.076 263 L CA 1.435 56.291 54.840 0.026 0.000 0.749 263 L CB -0.744 41.328 42.059 0.022 0.000 0.893 263 L HN 0.262 nan 8.230 nan 0.000 0.432 264 V N -0.019 119.909 119.914 0.025 0.000 2.453 264 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 264 V C 2.513 178.619 176.094 0.020 0.000 1.048 264 V CA 1.589 63.904 62.300 0.024 0.000 1.049 264 V CB -0.327 31.513 31.823 0.028 0.000 0.672 264 V HN 0.403 nan 8.190 nan 0.000 0.457 265 R N -0.361 120.150 120.500 0.018 0.000 2.276 265 R HA 0.044 4.384 4.340 -0.000 0.000 0.203 265 R C 2.007 178.317 176.300 0.016 0.000 1.017 265 R CA 1.118 57.227 56.100 0.014 0.000 1.010 265 R CB -0.136 30.169 30.300 0.009 0.000 0.900 265 R HN 0.456 nan 8.270 nan 0.000 0.469 266 S N -0.691 115.022 115.700 0.022 0.000 2.556 266 S HA 0.144 4.614 4.470 -0.000 0.000 0.216 266 S C 1.116 175.730 174.600 0.023 0.000 0.970 266 S CA 0.525 58.741 58.200 0.026 0.000 0.912 266 S CB 1.185 64.407 63.200 0.037 0.000 0.790 266 S HN 0.617 nan 8.310 nan 0.000 0.504 267 G N 2.076 110.888 108.800 0.020 0.000 2.159 267 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 267 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 267 G C -0.014 174.897 174.900 0.020 0.000 0.977 267 G CA -0.347 44.764 45.100 0.018 0.000 0.652 267 G HN 0.448 nan 8.290 nan 0.000 0.531 268 R N 0.714 121.228 120.500 0.022 0.000 2.368 268 R HA 0.465 4.805 4.340 -0.000 0.000 0.302 268 R C -0.834 175.481 176.300 0.024 0.000 1.002 268 R CA -0.793 55.321 56.100 0.023 0.000 0.929 268 R CB 0.916 31.230 30.300 0.024 0.000 1.073 268 R HN 0.138 nan 8.270 nan 0.000 0.464 269 D N 1.677 122.092 120.400 0.026 0.000 2.255 269 D HA 0.239 4.879 4.640 -0.000 0.000 0.249 269 D C -0.533 175.786 176.300 0.031 0.000 1.078 269 D CA -0.201 53.816 54.000 0.027 0.000 0.896 269 D CB 2.102 42.918 40.800 0.027 0.000 1.194 269 D HN 0.043 nan 8.370 nan 0.000 0.429 270 V N 3.927 123.860 119.914 0.031 0.000 2.487 270 V HA 0.230 4.350 4.120 -0.000 0.000 0.298 270 V C -1.407 174.709 176.094 0.036 0.000 1.028 270 V CA -1.079 61.240 62.300 0.033 0.000 0.860 270 V CB 2.152 33.991 31.823 0.027 0.000 0.991 270 V HN 0.492 nan 8.190 nan 0.000 0.427 271 P HA 0.120 nan 4.420 nan 0.000 0.251 271 P C 1.254 178.591 177.300 0.062 0.000 1.223 271 P CA 0.632 63.765 63.100 0.055 0.000 0.796 271 P CB 0.688 32.429 31.700 0.068 0.000 1.068 272 A N 1.867 124.716 122.820 0.048 0.000 1.882 272 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 272 A C 2.057 179.670 177.584 0.048 0.000 1.253 272 A CA 2.524 54.587 52.037 0.042 0.000 0.664 272 A CB -1.305 17.714 19.000 0.031 0.000 0.838 272 A HN 0.149 nan 8.150 nan 0.000 0.460 273 D N -1.234 119.193 120.400 0.045 0.000 2.144 273 D HA 0.187 4.827 4.640 -0.000 0.000 0.207 273 D C 0.642 176.980 176.300 0.063 0.000 0.970 273 D CA 0.914 54.942 54.000 0.046 0.000 0.853 273 D CB 0.112 40.932 40.800 0.034 0.000 1.007 273 D HN 0.436 nan 8.370 nan 0.000 0.469 274 I N 0.291 120.893 120.570 0.053 0.000 2.582 274 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 274 I C -0.450 175.678 176.117 0.019 0.000 1.066 274 I CA -0.444 60.881 61.300 0.041 0.000 1.053 274 I CB 2.599 40.611 38.000 0.019 0.000 1.241 274 I HN -0.290 nan 8.210 nan 0.000 0.421 275 S N 3.719 119.396 115.700 -0.039 0.000 2.578 275 S HA 0.711 5.181 4.470 -0.000 0.000 0.283 275 S C -0.503 174.053 174.600 -0.074 0.000 1.195 275 S CA -0.570 57.590 58.200 -0.067 0.000 1.050 275 S CB 1.898 64.994 63.200 -0.173 0.000 1.012 275 S HN 0.304 nan 8.310 nan 0.000 0.511 276 V N 2.760 122.659 119.914 -0.025 0.000 2.760 276 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 276 V C -0.822 175.276 176.094 0.007 0.000 1.077 276 V CA -0.671 61.621 62.300 -0.013 0.000 0.910 276 V CB 2.013 33.834 31.823 -0.003 0.000 1.008 276 V HN 0.641 nan 8.190 nan 0.000 0.424 277 V N 2.731 122.654 119.914 0.015 0.000 2.656 277 V HA 0.862 4.982 4.120 -0.000 0.000 0.307 277 V C 0.602 176.710 176.094 0.023 0.000 1.051 277 V CA 0.042 62.357 62.300 0.024 0.000 0.893 277 V CB 1.783 33.638 31.823 0.053 0.000 0.999 277 V HN 1.009 nan 8.190 nan 0.000 0.426 278 G N 2.007 110.806 108.800 -0.001 0.000 2.828 278 G HA2 0.654 4.614 3.960 -0.000 0.000 0.244 278 G HA3 0.654 4.614 3.960 -0.000 0.000 0.244 278 G C -1.822 173.090 174.900 0.019 0.000 1.365 278 G CA -0.528 44.577 45.100 0.007 0.000 1.041 278 G HN 0.570 nan 8.290 nan 0.000 0.560 279 Y N -1.259 118.942 120.300 -0.165 0.000 2.480 279 Y HA 0.402 4.952 4.550 -0.000 0.000 0.329 279 Y C -0.255 175.462 175.900 -0.306 0.000 1.127 279 Y CA -0.292 57.662 58.100 -0.243 0.000 1.037 279 Y CB 2.149 40.420 38.460 -0.315 0.000 1.320 279 Y HN 0.660 nan 8.280 nan 0.000 0.446 280 D N 1.475 121.740 120.400 -0.224 0.000 1.616 280 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 280 D C -0.252 175.955 176.300 -0.154 0.000 0.929 280 D CA 1.441 55.263 54.000 -0.297 0.000 1.134 280 D CB -0.972 39.645 40.800 -0.305 0.000 1.434 280 D HN 0.694 nan 8.370 nan 0.000 0.733 281 D N 0.532 120.857 120.400 -0.126 0.000 2.705 281 D HA -0.147 4.493 4.640 -0.000 0.000 0.240 281 D C -0.071 176.240 176.300 0.018 0.000 1.137 281 D CA 1.278 55.238 54.000 -0.066 0.000 0.677 281 D CB -0.841 39.908 40.800 -0.085 0.000 1.049 281 D HN 0.477 nan 8.370 nan 0.000 0.427 282 S N -0.373 115.350 115.700 0.038 0.000 2.713 282 S HA 0.482 4.952 4.470 -0.000 0.000 0.277 282 S C 1.775 176.401 174.600 0.044 0.000 1.168 282 S CA -0.054 58.199 58.200 0.088 0.000 0.994 282 S CB 1.481 64.754 63.200 0.122 0.000 1.054 282 S HN 0.461 nan 8.310 nan 0.000 0.555 283 R N 0.015 120.544 120.500 0.048 0.000 2.170 283 R HA -0.085 4.255 4.340 -0.000 0.000 0.242 283 R C 1.797 178.098 176.300 0.003 0.000 1.145 283 R CA 1.708 57.822 56.100 0.024 0.000 0.984 283 R CB -1.187 29.130 30.300 0.028 0.000 0.869 283 R HN 0.660 nan 8.270 nan 0.000 0.455 284 L N 0.884 122.111 121.223 0.007 0.000 2.046 284 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 284 L C 2.932 179.779 176.870 -0.040 0.000 1.077 284 L CA 1.422 56.254 54.840 -0.015 0.000 0.747 284 L CB -0.644 41.415 42.059 -0.000 0.000 0.896 284 L HN 0.381 nan 8.230 nan 0.000 0.432 285 A N 0.832 123.635 122.820 -0.029 0.000 1.969 285 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 285 A C 2.368 179.924 177.584 -0.047 0.000 1.169 285 A CA 1.476 53.488 52.037 -0.040 0.000 0.635 285 A CB -0.492 18.486 19.000 -0.038 0.000 0.810 285 A HN 0.547 nan 8.150 nan 0.000 0.445 286 R N -0.329 120.148 120.500 -0.038 0.000 2.276 286 R HA 0.234 4.574 4.340 -0.000 0.000 0.196 286 R C -0.021 176.248 176.300 -0.053 0.000 0.961 286 R CA -0.150 55.929 56.100 -0.035 0.000 1.024 286 R CB -0.618 29.672 30.300 -0.015 0.000 0.940 286 R HN 0.375 nan 8.270 nan 0.000 0.480 287 I N 3.716 124.235 120.570 -0.085 0.000 2.906 287 I HA -0.068 4.102 4.170 -0.000 0.000 0.301 287 I C -1.370 174.654 176.117 -0.155 0.000 1.221 287 I CA -1.058 60.162 61.300 -0.133 0.000 1.435 287 I CB 0.656 38.513 38.000 -0.239 0.000 1.345 287 I HN -0.030 nan 8.210 nan 0.000 0.558 288 P HA -0.234 nan 4.420 nan 0.000 0.220 288 P C 0.899 178.203 177.300 0.007 0.000 1.155 288 P CA 1.881 64.975 63.100 -0.010 0.000 0.880 288 P CB -0.046 31.686 31.700 0.052 0.000 0.790 289 H N -3.751 115.325 119.070 0.009 0.000 2.551 289 H HA 0.245 4.800 4.556 -0.000 0.000 0.271 289 H C 1.162 176.496 175.328 0.010 0.000 0.984 289 H CA -0.058 55.995 56.048 0.009 0.000 1.164 289 H CB -0.699 29.068 29.762 0.009 0.000 1.437 289 H HN -0.061 nan 8.280 nan 0.000 0.550 290 V N 0.585 120.320 119.914 -0.297 0.000 2.521 290 V HA -0.048 4.072 4.120 -0.000 0.000 0.239 290 V C 0.808 176.859 176.094 -0.071 0.000 1.053 290 V CA 0.849 63.046 62.300 -0.172 0.000 1.073 290 V CB -0.328 31.363 31.823 -0.220 0.000 0.746 290 V HN 0.677 nan 8.190 nan 0.000 0.476 294 T N 1.686 116.173 114.554 -0.111 0.000 2.731 294 T HA 0.775 5.125 4.350 -0.000 0.000 0.300 294 T C -1.614 172.934 174.700 -0.254 0.000 1.283 294 T CA -0.590 61.417 62.100 -0.155 0.000 1.005 294 T CB 1.075 69.861 68.868 -0.136 0.000 1.420 294 T HN 0.518 nan 8.240 nan 0.000 0.503 295 I N 2.556 122.866 120.570 -0.434 0.000 2.355 295 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 295 I C 0.322 176.029 176.117 -0.682 0.000 0.999 295 I CA -0.611 60.300 61.300 -0.649 0.000 1.163 295 I CB 1.780 39.105 38.000 -1.125 0.000 1.316 295 I HN 0.487 nan 8.210 nan 0.000 0.454 296 S N 4.809 120.182 115.700 -0.546 0.000 2.565 296 S HA 0.231 4.701 4.470 -0.000 0.000 0.274 296 S C 0.570 174.866 174.600 -0.508 0.000 1.309 296 S CA -0.239 57.654 58.200 -0.511 0.000 1.043 296 S CB 1.005 63.855 63.200 -0.583 0.000 0.939 296 S HN 0.674 nan 8.310 nan 0.000 0.504 297 Q N 1.287 120.930 119.800 -0.263 0.000 2.247 297 Q HA 0.120 4.460 4.340 -0.000 0.000 0.211 297 Q C -0.779 175.220 176.000 -0.001 0.000 0.861 297 Q CA -0.126 55.614 55.803 -0.105 0.000 0.949 297 Q CB 0.217 28.955 28.738 0.001 0.000 1.115 297 Q HN 0.871 nan 8.270 nan 0.000 0.507 298 D N 0.559 120.948 120.400 -0.019 0.000 3.133 298 D HA -0.192 4.448 4.640 -0.000 0.000 0.239 298 D C 0.694 177.076 176.300 0.136 0.000 1.136 298 D CA 0.587 54.651 54.000 0.106 0.000 0.898 298 D CB -0.488 40.424 40.800 0.188 0.000 0.959 298 D HN 0.396 nan 8.370 nan 0.000 0.415 299 A N 1.937 124.846 122.820 0.149 0.000 1.903 299 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 299 A C 2.304 179.919 177.584 0.052 0.000 1.191 299 A CA 2.564 54.658 52.037 0.094 0.000 0.638 299 A CB -0.498 18.537 19.000 0.058 0.000 0.823 299 A HN 0.573 nan 8.150 nan 0.000 0.451 300 T N -1.063 113.536 114.554 0.075 0.000 2.652 300 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 300 T C 1.168 175.940 174.700 0.120 0.000 1.039 300 T CA 1.388 63.530 62.100 0.070 0.000 1.153 300 T CB -0.472 68.434 68.868 0.064 0.000 0.863 300 T HN 0.765 nan 8.240 nan 0.000 0.428 304 E N 0.840 121.059 120.200 0.032 0.000 2.077 304 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 304 E C 2.181 178.803 176.600 0.038 0.000 0.989 304 E CA 1.188 57.614 56.400 0.042 0.000 0.800 304 E CB -0.157 29.592 29.700 0.081 0.000 0.746 304 E HN 0.648 nan 8.360 nan 0.000 0.452 305 A N 1.598 124.454 122.820 0.061 0.000 1.930 305 A HA -0.055 4.264 4.320 -0.000 0.000 0.217 305 A C 2.400 179.969 177.584 -0.025 0.000 1.175 305 A CA 1.548 53.598 52.037 0.023 0.000 0.627 305 A CB -0.498 18.482 19.000 -0.032 0.000 0.815 305 A HN 0.279 nan 8.150 nan 0.000 0.443 306 A N -0.569 122.224 122.820 -0.045 0.000 1.902 306 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 306 A C 2.231 179.767 177.584 -0.080 0.000 1.181 306 A CA 1.744 53.742 52.037 -0.065 0.000 0.623 306 A CB -0.920 18.030 19.000 -0.083 0.000 0.818 306 A HN 0.358 nan 8.150 nan 0.000 0.443 307 V N 0.663 120.526 119.914 -0.084 0.000 2.295 307 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 307 V C 2.185 178.206 176.094 -0.122 0.000 1.049 307 V CA 2.311 64.540 62.300 -0.119 0.000 1.024 307 V CB -0.742 31.018 31.823 -0.106 0.000 0.648 307 V HN 0.517 nan 8.190 nan 0.000 0.447 308 D N 0.464 120.821 120.400 -0.073 0.000 2.117 308 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 308 D C 2.190 178.455 176.300 -0.058 0.000 0.987 308 D CA 1.657 55.622 54.000 -0.058 0.000 0.829 308 D CB -0.478 40.312 40.800 -0.018 0.000 0.961 308 D HN 0.488 nan 8.370 nan 0.000 0.460 309 G N 0.916 109.686 108.800 -0.050 0.000 2.418 309 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 309 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 309 G C 1.723 176.589 174.900 -0.058 0.000 1.158 309 G CA 1.224 46.298 45.100 -0.044 0.000 0.771 309 G HN 0.387 nan 8.290 nan 0.000 0.545 310 A N 0.341 123.110 122.820 -0.085 0.000 1.873 310 A HA 0.138 4.458 4.320 -0.000 0.000 0.215 310 A C 2.321 179.833 177.584 -0.120 0.000 1.186 310 A CA 1.302 53.279 52.037 -0.100 0.000 0.616 310 A CB -0.416 18.507 19.000 -0.129 0.000 0.823 310 A HN 0.278 nan 8.150 nan 0.000 0.442 311 L N -0.339 120.783 121.223 -0.168 0.000 2.191 311 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 311 L C 2.880 179.707 176.870 -0.071 0.000 1.103 311 L CA 1.663 56.400 54.840 -0.171 0.000 0.769 311 L CB -0.706 41.223 42.059 -0.217 0.000 0.908 311 L HN 0.405 nan 8.230 nan 0.000 0.438 312 A N -1.422 121.365 122.820 -0.054 0.000 1.929 312 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 312 A C 2.231 179.804 177.584 -0.018 0.000 1.176 312 A CA 1.218 53.240 52.037 -0.026 0.000 0.628 312 A CB -0.363 18.625 19.000 -0.021 0.000 0.816 312 A HN 0.489 nan 8.150 nan 0.000 0.444 313 Q N -0.659 119.126 119.800 -0.025 0.000 2.230 313 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 313 Q C 1.874 177.870 176.000 -0.008 0.000 0.963 313 Q CA 1.109 56.903 55.803 -0.015 0.000 0.866 313 Q CB -0.205 28.522 28.738 -0.018 0.000 0.931 313 Q HN 0.750 nan 8.270 nan 0.000 0.452 314 I N -0.081 120.482 120.570 -0.012 0.000 2.439 314 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 314 I C 1.844 177.972 176.117 0.018 0.000 1.139 314 I CA 0.666 61.970 61.300 0.007 0.000 1.438 314 I CB 0.002 38.011 38.000 0.014 0.000 1.085 314 I HN -0.003 nan 8.210 nan 0.000 0.427 315 S N 0.308 116.016 115.700 0.013 0.000 2.555 315 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 315 S C 1.634 176.242 174.600 0.013 0.000 0.978 315 S CA 0.928 59.139 58.200 0.018 0.000 0.934 315 S CB 0.071 63.281 63.200 0.015 0.000 0.766 315 S HN 0.740 nan 8.310 nan 0.000 0.533 316 G N 1.385 110.191 108.800 0.009 0.000 2.195 316 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.224 316 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.224 316 G C -0.440 174.463 174.900 0.005 0.000 0.990 316 G CA -0.193 44.912 45.100 0.008 0.000 0.639 316 G HN 0.452 nan 8.290 nan 0.000 0.514 317 D N 0.934 121.336 120.400 0.003 0.000 2.400 317 D HA 0.398 5.038 4.640 -0.000 0.000 0.238 317 D C 0.875 177.175 176.300 0.001 0.000 1.157 317 D CA 0.203 54.204 54.000 0.002 0.000 0.889 317 D CB 0.764 41.565 40.800 0.000 0.000 1.199 317 D HN 0.235 nan 8.370 nan 0.000 0.436 318 K N 0.194 120.595 120.400 0.002 0.000 2.319 318 K HA 0.327 4.647 4.320 -0.000 0.000 0.265 318 K C -0.488 176.112 176.600 0.000 0.000 1.000 318 K CA -0.344 55.944 56.287 0.002 0.000 0.943 318 K CB 0.502 33.004 32.500 0.003 0.000 0.950 318 K HN 0.442 nan 8.250 nan 0.000 0.485 319 A N 2.662 125.482 122.820 0.000 0.000 2.440 319 A HA 0.366 4.686 4.320 -0.000 0.000 0.251 319 A C -0.684 176.900 177.584 -0.000 0.000 1.089 319 A CA -0.445 51.591 52.037 -0.001 0.000 0.779 319 A CB 0.295 19.296 19.000 0.001 0.000 1.022 319 A HN 0.411 nan 8.150 nan 0.000 0.492 320 V N 2.154 122.066 119.914 -0.003 0.000 2.769 320 V HA 0.327 4.447 4.120 -0.000 0.000 0.312 320 V C -0.526 175.566 176.094 -0.003 0.000 1.061 320 V CA -0.534 61.765 62.300 -0.002 0.000 0.931 320 V CB 2.094 33.916 31.823 -0.002 0.000 1.010 320 V HN 0.980 nan 8.190 nan 0.000 0.433 321 D N 3.105 123.505 120.400 -0.000 0.000 2.485 321 D HA 0.358 4.998 4.640 -0.000 0.000 0.221 321 D C -0.762 175.536 176.300 -0.003 0.000 1.112 321 D CA -0.285 53.715 54.000 -0.000 0.000 0.911 321 D CB 0.888 41.690 40.800 0.004 0.000 1.019 321 D HN 0.331 nan 8.370 nan 0.000 0.516 322 L N 5.114 126.331 121.223 -0.009 0.000 2.261 322 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 322 L C -1.174 175.683 176.870 -0.021 0.000 1.059 322 L CA -0.483 54.347 54.840 -0.016 0.000 0.816 322 L CB 1.205 43.249 42.059 -0.025 0.000 1.191 322 L HN 0.187 nan 8.230 nan 0.000 0.431 323 V N 6.805 126.711 119.914 -0.014 0.000 2.394 323 V HA 0.401 4.521 4.120 -0.000 0.000 0.282 323 V C 0.218 176.299 176.094 -0.021 0.000 1.031 323 V CA -0.575 61.718 62.300 -0.011 0.000 0.881 323 V CB 1.341 33.166 31.823 0.003 0.000 0.982 323 V HN 0.580 nan 8.190 nan 0.000 0.451 324 L N 3.983 125.184 121.223 -0.036 0.000 2.334 324 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 324 L C 0.553 177.421 176.870 -0.003 0.000 1.036 324 L CA -0.674 54.137 54.840 -0.049 0.000 0.807 324 L CB 1.566 43.544 42.059 -0.135 0.000 1.231 324 L HN 0.675 nan 8.230 nan 0.000 0.438 325 A N 3.979 126.814 122.820 0.025 0.000 2.409 325 A HA 0.644 4.964 4.320 -0.000 0.000 0.262 325 A C -2.179 175.435 177.584 0.049 0.000 1.113 325 A CA -0.919 51.145 52.037 0.046 0.000 0.790 325 A CB -0.254 18.786 19.000 0.066 0.000 1.046 325 A HN 0.526 nan 8.150 nan 0.000 0.496 326 P HA 0.651 nan 4.420 nan 0.000 0.286 326 P C -1.311 175.960 177.300 -0.049 0.000 1.292 326 P CA -0.240 62.798 63.100 -0.102 0.000 0.842 326 P CB 1.327 32.950 31.700 -0.128 0.000 1.207 327 H N -1.961 117.054 119.070 -0.091 0.000 2.980 327 H HA 0.614 5.170 4.556 -0.000 0.000 0.367 327 H C -0.963 174.284 175.328 -0.135 0.000 1.206 327 H CA -1.260 54.736 56.048 -0.086 0.000 1.126 327 H CB 0.409 30.139 29.762 -0.052 0.000 1.838 327 H HN 0.246 nan 8.280 nan 0.000 0.552 328 L N 1.752 122.986 121.223 0.018 0.000 2.349 328 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 328 L C -1.000 175.845 176.870 -0.042 0.000 1.115 328 L CA -0.338 54.451 54.840 -0.085 0.000 0.820 328 L CB 0.958 42.944 42.059 -0.121 0.000 1.135 328 L HN 0.633 nan 8.230 nan 0.000 0.445 329 V N 6.190 126.045 119.914 -0.099 0.000 2.325 329 V HA 0.465 4.585 4.120 -0.000 0.000 0.280 329 V C 0.121 176.149 176.094 -0.110 0.000 1.016 329 V CA -0.631 61.632 62.300 -0.063 0.000 0.818 329 V CB 0.946 32.744 31.823 -0.042 0.000 1.019 329 V HN 0.705 nan 8.190 nan 0.000 0.434 330 R N 4.004 124.434 120.500 -0.116 0.000 2.340 330 R HA 0.613 4.953 4.340 -0.000 0.000 0.300 330 R C 0.273 176.543 176.300 -0.050 0.000 1.069 330 R CA -0.207 55.822 56.100 -0.119 0.000 0.984 330 R CB 1.445 31.671 30.300 -0.122 0.000 1.003 330 R HN 0.651 nan 8.270 nan 0.000 0.459 331 R N 1.059 121.542 120.500 -0.029 0.000 2.926 331 R HA 0.429 4.769 4.340 -0.000 0.000 0.106 331 R C 0.115 176.423 176.300 0.014 0.000 0.788 331 R CA -0.442 55.653 56.100 -0.009 0.000 0.536 331 R CB 0.140 30.429 30.300 -0.017 0.000 0.665 331 R HN 0.534 nan 8.270 nan 0.000 0.348 332 A N 0.685 123.514 122.820 0.016 0.000 2.503 332 A HA 0.095 4.415 4.320 -0.000 0.000 0.263 332 A C 0.898 178.504 177.584 0.036 0.000 1.258 332 A CA 0.112 52.167 52.037 0.030 0.000 0.936 332 A CB -0.101 18.914 19.000 0.025 0.000 1.070 332 A HN 0.647 nan 8.150 nan 0.000 0.522 333 T N -1.926 112.649 114.554 0.035 0.000 3.122 333 T HA 0.239 4.588 4.350 -0.000 0.000 0.250 333 T C 0.595 175.328 174.700 0.054 0.000 1.067 333 T CA 0.628 62.750 62.100 0.036 0.000 0.966 333 T CB -0.602 68.278 68.868 0.019 0.000 1.002 333 T HN 0.466 nan 8.240 nan 0.000 0.542 334 T N -1.943 112.666 114.554 0.091 0.000 2.906 334 T HA 0.808 5.158 4.350 -0.000 0.000 0.295 334 T C -0.180 174.600 174.700 0.133 0.000 1.061 334 T CA -0.515 61.662 62.100 0.129 0.000 1.000 334 T CB 2.097 71.128 68.868 0.271 0.000 1.103 334 T HN 0.533 nan 8.240 nan 0.000 0.486 335 G N 0.770 109.653 108.800 0.140 0.000 2.441 335 G HA2 0.619 4.579 3.960 -0.000 0.000 0.294 335 G HA3 0.619 4.579 3.960 -0.000 0.000 0.294 335 G C -3.415 171.551 174.900 0.110 0.000 1.393 335 G CA -1.112 44.051 45.100 0.106 0.000 0.796 335 G HN 0.692 nan 8.290 nan 0.000 0.494 336 P HA 0.250 nan 4.420 nan 0.000 0.266 336 P C 0.377 177.578 177.300 -0.164 0.000 1.193 336 P CA -0.299 62.745 63.100 -0.094 0.000 0.770 336 P CB 0.611 32.273 31.700 -0.063 0.000 0.836 337 V N 2.138 121.781 119.914 -0.452 0.000 2.763 337 V HA 0.181 4.301 4.120 -0.000 0.000 0.306 337 V C 1.123 177.136 176.094 -0.135 0.000 1.059 337 V CA -0.072 61.960 62.300 -0.447 0.000 1.138 337 V CB -0.099 31.408 31.823 -0.528 0.000 0.940 337 V HN 0.724 nan 8.190 nan 0.000 0.489 338 A N 0.000 122.802 122.820 -0.030 0.000 2.254 338 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 338 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 338 A CB 0.000 19.013 19.000 0.022 0.000 0.831 338 A HN 0.000 nan 8.150 nan 0.000 0.486