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 2an6_1_A DATA FIRST_RESID 92 DATA SEQUENCE NSVLFPCKYA SSGCEITLPH TEKAEHEELC EFRPYSCPCP GASCKWQGSL DATA SEQUENCE DAVMPHLMHQ HKSITTLQGE DIVFLATDIN LPGAVDWVMM QSCFGFHFML DATA SEQUENCE VLEKQEKYDG HQQFFAIVQL IGTRKQAENF AYRLELNGHR RRLTWEATPR DATA SEQUENCE SIHEGIATAI MNSDCLVFDT SIAQLFAENG NLGINVTISM C 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 92 N HA 0.000 nan 4.740 nan 0.000 0.220 92 N C 0.000 175.521 175.510 0.018 0.000 1.280 92 N CA 0.000 53.056 53.050 0.009 0.000 0.885 92 N CB 0.000 38.493 38.487 0.010 0.000 1.341 93 S N -0.272 115.443 115.700 0.025 0.000 2.608 93 S HA 0.441 4.912 4.470 0.002 0.000 0.261 93 S C 0.026 174.646 174.600 0.034 0.000 1.314 93 S CA -0.272 57.956 58.200 0.047 0.000 0.992 93 S CB 0.971 64.208 63.200 0.061 0.000 0.935 93 S HN 0.054 nan 8.310 nan 0.000 0.564 94 V N 3.159 123.116 119.914 0.072 0.000 2.472 94 V HA 0.515 4.637 4.120 0.002 0.000 0.290 94 V C -0.274 175.856 176.094 0.060 0.000 1.037 94 V CA -0.693 61.605 62.300 -0.004 0.000 0.908 94 V CB 0.654 32.491 31.823 0.023 0.000 0.985 94 V HN 0.661 nan 8.190 nan 0.000 0.454 95 L N 2.145 123.293 121.223 -0.124 0.000 2.333 95 L HA 0.846 5.187 4.340 0.002 0.000 0.269 95 L C -1.177 175.552 176.870 -0.234 0.000 1.010 95 L CA -0.522 54.332 54.840 0.023 0.000 0.818 95 L CB 1.603 43.678 42.059 0.027 0.000 1.306 95 L HN 0.367 nan 8.230 nan 0.000 0.430 96 F N 0.071 120.035 119.950 0.024 0.000 2.565 96 F HA 0.597 5.125 4.527 0.003 0.000 0.313 96 F C -2.359 173.453 175.800 0.019 0.000 1.091 96 F CA -2.323 55.692 58.000 0.025 0.000 0.915 96 F CB 1.861 40.892 39.000 0.052 0.000 1.208 96 F HN 0.278 nan 8.300 nan 0.000 0.453 97 P HA -0.010 nan 4.420 nan 0.000 0.268 97 P C 0.109 177.479 177.300 0.116 0.000 1.204 97 P CA -0.141 63.016 63.100 0.095 0.000 0.768 97 P CB 0.791 32.522 31.700 0.051 0.000 0.842 98 C N 4.802 124.174 119.300 0.120 0.000 2.522 98 C HA -0.102 4.360 4.460 0.002 0.000 0.394 98 C C 2.421 177.446 174.990 0.059 0.000 1.359 98 C CA 0.236 59.352 59.018 0.163 0.000 1.667 98 C CB -1.153 26.762 27.740 0.291 0.000 2.595 98 C HN 0.807 nan 8.230 nan 0.000 0.604 99 K N 2.714 123.087 120.400 -0.045 0.000 1.980 99 K HA -0.203 4.119 4.320 0.002 0.000 0.223 99 K C 1.565 178.027 176.600 -0.230 0.000 1.052 99 K CA 2.590 58.728 56.287 -0.249 0.000 0.974 99 K CB -0.559 31.593 32.500 -0.579 0.000 0.734 99 K HN 0.913 nan 8.250 nan 0.000 0.447 100 Y N 0.676 120.977 120.300 0.001 0.000 2.651 100 Y HA -0.120 4.432 4.550 0.003 0.000 0.293 100 Y C 2.130 177.974 175.900 -0.094 0.000 1.151 100 Y CA 0.447 58.534 58.100 -0.022 0.000 1.362 100 Y CB -0.796 37.676 38.460 0.021 0.000 0.973 100 Y HN 0.251 nan 8.280 nan 0.000 0.561 101 A N 0.464 123.292 122.820 0.013 0.000 2.009 101 A HA -0.321 4.000 4.320 0.002 0.000 0.222 101 A C 2.409 179.922 177.584 -0.117 0.000 1.175 101 A CA 2.159 54.139 52.037 -0.095 0.000 0.651 101 A CB -1.148 17.822 19.000 -0.049 0.000 0.815 101 A HN 0.557 nan 8.150 nan 0.000 0.459 102 S N -0.362 115.302 115.700 -0.059 0.000 2.537 102 S HA -0.039 4.433 4.470 0.002 0.000 0.240 102 S C 1.065 175.640 174.600 -0.042 0.000 0.981 102 S CA 1.107 59.279 58.200 -0.046 0.000 0.948 102 S CB -0.492 62.691 63.200 -0.028 0.000 0.759 102 S HN 0.514 nan 8.310 nan 0.000 0.531 103 S N 0.931 116.596 115.700 -0.058 0.000 2.537 103 S HA 0.577 5.048 4.470 0.002 0.000 0.246 103 S C 1.042 175.442 174.600 -0.334 0.000 1.036 103 S CA -0.269 57.901 58.200 -0.049 0.000 1.041 103 S CB 0.046 63.326 63.200 0.132 0.000 0.799 103 S HN 1.000 nan 8.310 nan 0.000 0.456 104 G N 1.009 109.595 108.800 -0.357 0.000 2.221 104 G HA2 -0.297 3.664 3.960 0.002 0.000 0.265 104 G HA3 -0.297 3.664 3.960 0.002 0.000 0.265 104 G C 0.222 174.551 174.900 -0.952 0.000 1.041 104 G CA 0.005 44.825 45.100 -0.467 0.000 0.807 104 G HN 0.676 nan 8.290 nan 0.000 0.502 105 C N 0.113 118.887 119.300 -0.877 0.000 2.527 105 C HA 0.607 5.069 4.460 0.002 0.000 0.396 105 C C 1.201 176.067 174.990 -0.207 0.000 1.289 105 C CA -0.245 58.438 59.018 -0.558 0.000 2.047 105 C CB 0.290 27.908 27.740 -0.204 0.000 2.568 105 C HN 0.543 nan 8.230 nan 0.000 0.573 106 E N 4.506 124.654 120.200 -0.087 0.000 2.736 106 E HA 0.262 4.613 4.350 0.002 0.000 0.208 106 E C -0.464 176.124 176.600 -0.020 0.000 0.996 106 E CA -0.198 56.176 56.400 -0.044 0.000 1.104 106 E CB 0.261 29.946 29.700 -0.025 0.000 1.111 106 E HN 0.518 nan 8.360 nan 0.000 0.455 107 I N 1.079 121.643 120.570 -0.010 0.000 2.493 107 I HA 0.333 4.504 4.170 0.002 0.000 0.298 107 I C 0.154 176.255 176.117 -0.027 0.000 0.998 107 I CA -0.798 60.472 61.300 -0.051 0.000 1.137 107 I CB 1.637 39.536 38.000 -0.169 0.000 1.310 107 I HN -0.157 nan 8.210 nan 0.000 0.445 108 T N 6.624 121.157 114.554 -0.036 0.000 2.937 108 T HA 0.759 5.110 4.350 0.002 0.000 0.297 108 T C -0.374 174.334 174.700 0.013 0.000 0.991 108 T CA -0.525 61.579 62.100 0.007 0.000 0.990 108 T CB 1.709 70.570 68.868 -0.012 0.000 0.991 108 T HN 0.314 nan 8.240 nan 0.000 0.440 109 L N 3.911 125.180 121.223 0.077 0.000 2.445 109 L HA 0.533 4.875 4.340 0.002 0.000 0.262 109 L C -2.428 174.545 176.870 0.171 0.000 0.974 109 L CA -2.651 52.235 54.840 0.076 0.000 0.822 109 L CB 3.274 45.348 42.059 0.025 0.000 1.339 109 L HN 0.358 nan 8.230 nan 0.000 0.409 110 P HA -0.017 nan 4.420 nan 0.000 0.269 110 P C -0.005 177.381 177.300 0.144 0.000 1.209 110 P CA 0.070 63.290 63.100 0.200 0.000 0.776 110 P CB 0.747 32.519 31.700 0.120 0.000 0.876 111 H N 2.201 121.296 119.070 0.043 0.000 2.422 111 H HA -0.156 4.402 4.556 0.002 0.000 0.298 111 H C 1.833 177.139 175.328 -0.036 0.000 1.098 111 H CA 2.812 58.803 56.048 -0.096 0.000 1.315 111 H CB -0.558 29.046 29.762 -0.263 0.000 1.382 111 H HN 0.473 nan 8.280 nan 0.000 0.523 112 T N -1.463 113.092 114.554 0.000 0.000 2.802 112 T HA -0.202 4.149 4.350 0.002 0.000 0.269 112 T C 1.366 176.021 174.700 -0.074 0.000 1.062 112 T CA 1.944 64.029 62.100 -0.026 0.000 1.133 112 T CB -0.147 68.737 68.868 0.026 0.000 0.852 112 T HN 0.669 nan 8.240 nan 0.000 0.485 113 E N -0.668 119.491 120.200 -0.069 0.000 2.562 113 E HA 0.248 4.599 4.350 0.002 0.000 0.214 113 E C 1.763 178.342 176.600 -0.034 0.000 0.979 113 E CA -0.267 56.112 56.400 -0.036 0.000 1.002 113 E CB 0.350 30.052 29.700 0.005 0.000 1.048 113 E HN 0.450 nan 8.360 nan 0.000 0.488 114 K N 1.279 121.608 120.400 -0.119 0.000 2.228 114 K HA 0.036 4.357 4.320 0.002 0.000 0.202 114 K C 1.955 178.544 176.600 -0.019 0.000 1.051 114 K CA 0.792 57.051 56.287 -0.045 0.000 0.960 114 K CB 0.115 32.563 32.500 -0.086 0.000 0.743 114 K HN 0.075 nan 8.250 nan 0.000 0.458 115 A N 1.583 124.342 122.820 -0.101 0.000 1.828 115 A HA -0.233 4.089 4.320 0.002 0.000 0.215 115 A C 1.785 179.372 177.584 0.005 0.000 1.203 115 A CA 1.785 53.794 52.037 -0.046 0.000 0.614 115 A CB -0.852 18.107 19.000 -0.068 0.000 0.844 115 A HN 0.421 nan 8.150 nan 0.000 0.445 116 E N -1.629 118.577 120.200 0.009 0.000 2.196 116 E HA -0.388 3.963 4.350 0.002 0.000 0.222 116 E C 1.895 178.538 176.600 0.071 0.000 1.072 116 E CA 2.381 58.803 56.400 0.036 0.000 0.902 116 E CB -0.298 29.427 29.700 0.042 0.000 0.780 116 E HN 0.887 nan 8.360 nan 0.000 0.467 117 H N -0.325 118.755 119.070 0.016 0.000 2.384 117 H HA 0.082 4.640 4.556 0.002 0.000 0.300 117 H C 1.882 177.248 175.328 0.064 0.000 1.057 117 H CA 1.401 57.472 56.048 0.039 0.000 1.370 117 H CB 0.082 29.871 29.762 0.045 0.000 1.417 117 H HN 0.100 nan 8.280 nan 0.000 0.527 118 E N 0.138 120.320 120.200 -0.029 0.000 2.233 118 E HA -0.259 4.092 4.350 0.002 0.000 0.199 118 E C 1.995 178.585 176.600 -0.017 0.000 1.004 118 E CA 1.301 57.710 56.400 0.016 0.000 0.819 118 E CB 0.020 29.782 29.700 0.103 0.000 0.738 118 E HN 0.688 nan 8.360 nan 0.000 0.478 119 E N 0.282 120.440 120.200 -0.070 0.000 2.046 119 E HA -0.159 4.192 4.350 0.002 0.000 0.190 119 E C 1.927 178.452 176.600 -0.126 0.000 0.982 119 E CA 0.794 57.135 56.400 -0.099 0.000 0.800 119 E CB 0.070 29.738 29.700 -0.054 0.000 0.756 119 E HN 0.266 nan 8.360 nan 0.000 0.449 120 L N 0.625 121.773 121.223 -0.126 0.000 2.509 120 L HA 0.171 4.512 4.340 0.002 0.000 0.222 120 L C 1.453 178.224 176.870 -0.166 0.000 1.123 120 L CA -0.554 54.230 54.840 -0.094 0.000 0.856 120 L CB -0.348 41.695 42.059 -0.026 0.000 0.985 120 L HN 0.125 nan 8.230 nan 0.000 0.456 121 C N 2.545 121.624 119.300 -0.369 0.000 2.409 121 C HA -0.077 4.384 4.460 0.002 0.000 0.399 121 C C 1.882 176.759 174.990 -0.188 0.000 1.505 121 C CA 0.081 58.870 59.018 -0.382 0.000 1.435 121 C CB -0.685 26.787 27.740 -0.447 0.000 2.462 121 C HN 0.495 nan 8.230 nan 0.000 0.619 122 E N 2.921 123.080 120.200 -0.069 0.000 2.515 122 E HA -0.089 4.262 4.350 0.002 0.000 0.201 122 E C 0.676 177.124 176.600 -0.254 0.000 1.071 122 E CA 0.833 57.155 56.400 -0.129 0.000 0.880 122 E CB 0.079 29.705 29.700 -0.122 0.000 0.828 122 E HN 0.904 nan 8.360 nan 0.000 0.540 123 F N 0.315 120.146 119.950 -0.199 0.000 2.765 123 F HA 0.091 4.620 4.527 0.002 0.000 0.302 123 F C 1.246 176.761 175.800 -0.474 0.000 1.111 123 F CA -0.205 57.666 58.000 -0.214 0.000 1.359 123 F CB 0.361 39.313 39.000 -0.081 0.000 1.097 123 F HN -0.217 nan 8.300 nan 0.000 0.577 124 R N 3.010 123.111 120.500 -0.664 0.000 2.458 124 R HA 0.098 4.439 4.340 0.002 0.000 0.303 124 R C -2.756 173.175 176.300 -0.615 0.000 1.013 124 R CA -1.364 54.096 56.100 -1.067 0.000 1.026 124 R CB 0.182 29.851 30.300 -1.052 0.000 0.948 124 R HN -0.108 nan 8.270 nan 0.000 0.417 125 P HA 0.196 nan 4.420 nan 0.000 0.296 125 P C -1.515 175.596 177.300 -0.315 0.000 1.306 125 P CA -0.368 62.577 63.100 -0.258 0.000 0.818 125 P CB 0.695 32.323 31.700 -0.120 0.000 0.969 126 Y N 0.076 120.380 120.300 0.006 0.000 2.387 126 Y HA 0.400 4.952 4.550 0.002 0.000 0.330 126 Y C 1.609 177.552 175.900 0.072 0.000 1.133 126 Y CA -0.099 58.057 58.100 0.094 0.000 1.152 126 Y CB 1.324 39.888 38.460 0.174 0.000 1.215 126 Y HN 0.281 nan 8.280 nan 0.000 0.466 127 S N 0.037 115.882 115.700 0.242 0.000 2.549 127 S HA 0.157 4.629 4.470 0.002 0.000 0.260 127 S C -0.760 174.009 174.600 0.282 0.000 1.217 127 S CA -0.600 57.711 58.200 0.185 0.000 1.001 127 S CB 0.495 63.760 63.200 0.108 0.000 1.059 127 S HN 0.762 nan 8.310 nan 0.000 0.537 128 C N 3.589 123.016 119.300 0.211 0.000 2.239 128 C HA 0.487 4.948 4.460 0.002 0.000 0.325 128 C C -1.104 173.940 174.990 0.090 0.000 1.231 128 C CA -2.080 57.049 59.018 0.186 0.000 1.652 128 C CB 0.066 27.925 27.740 0.197 0.000 2.284 128 C HN 0.619 nan 8.230 nan 0.000 0.499 129 P HA -0.051 nan 4.420 nan 0.000 0.221 129 P C 0.724 178.004 177.300 -0.033 0.000 1.145 129 P CA 0.623 63.732 63.100 0.016 0.000 0.795 129 P CB -0.186 31.509 31.700 -0.008 0.000 0.775 130 C N 2.937 122.175 119.300 -0.103 0.000 2.648 130 C HA 0.186 4.647 4.460 0.002 0.000 0.406 130 C C -1.886 173.060 174.990 -0.073 0.000 1.406 130 C CA -1.204 57.715 59.018 -0.165 0.000 1.610 130 C CB -1.134 26.355 27.740 -0.420 0.000 2.451 130 C HN 0.193 nan 8.230 nan 0.000 0.608 131 P HA 0.346 nan 4.420 nan 0.000 0.263 131 P C -0.011 177.285 177.300 -0.006 0.000 1.195 131 P CA 1.383 64.479 63.100 -0.007 0.000 0.762 131 P CB 0.081 31.791 31.700 0.016 0.000 0.799 132 G N 2.659 111.460 108.800 0.001 0.000 3.233 132 G HA2 0.130 4.091 3.960 0.002 0.000 0.686 132 G HA3 0.130 4.091 3.960 0.002 0.000 0.686 132 G C 0.483 175.398 174.900 0.024 0.000 1.153 132 G CA -0.354 44.750 45.100 0.008 0.000 0.853 132 G HN 0.512 nan 8.290 nan 0.000 0.582 133 A N 1.925 124.759 122.820 0.023 0.000 2.276 133 A HA 0.349 4.670 4.320 0.002 0.000 0.205 133 A C 2.393 180.009 177.584 0.053 0.000 1.234 133 A CA 1.904 53.962 52.037 0.035 0.000 0.797 133 A CB -0.522 18.491 19.000 0.021 0.000 0.769 133 A HN 1.651 nan 8.150 nan 0.000 0.491 134 S N -0.514 115.224 115.700 0.064 0.000 2.414 134 S HA -0.202 4.270 4.470 0.002 0.000 0.225 134 S C 1.323 175.993 174.600 0.118 0.000 1.041 134 S CA 1.077 59.327 58.200 0.084 0.000 1.114 134 S CB -0.998 62.264 63.200 0.103 0.000 1.064 134 S HN 0.820 nan 8.310 nan 0.000 0.420 135 C N 2.537 121.945 119.300 0.180 0.000 2.605 135 C HA 0.431 4.892 4.460 0.002 0.000 0.404 135 C C 0.806 175.905 174.990 0.182 0.000 1.284 135 C CA -0.484 58.674 59.018 0.233 0.000 2.199 135 C CB -0.123 27.870 27.740 0.422 0.000 2.647 135 C HN 0.523 nan 8.230 nan 0.000 0.604 136 K N 3.286 123.791 120.400 0.176 0.000 2.676 136 K HA 0.122 4.443 4.320 0.002 0.000 0.205 136 K C -0.345 176.335 176.600 0.133 0.000 1.084 136 K CA -0.269 56.092 56.287 0.124 0.000 1.057 136 K CB 0.316 32.861 32.500 0.075 0.000 0.791 136 K HN 0.818 nan 8.250 nan 0.000 0.484 137 W N 2.530 123.805 121.300 -0.041 0.000 2.123 137 W HA -0.009 4.652 4.660 0.002 0.000 0.351 137 W C -0.435 176.011 176.519 -0.122 0.000 1.292 137 W CA 0.907 58.167 57.345 -0.141 0.000 1.263 137 W CB 0.574 29.761 29.460 -0.455 0.000 1.165 137 W HN 0.052 nan 8.180 nan 0.000 0.590 138 Q N 3.215 122.386 119.800 -1.049 0.000 2.327 138 Q HA 0.523 4.864 4.340 0.002 0.000 0.265 138 Q C -0.494 174.549 176.000 -1.596 0.000 0.993 138 Q CA -0.551 54.645 55.803 -1.012 0.000 0.885 138 Q CB 1.881 30.355 28.738 -0.440 0.000 1.379 138 Q HN 0.776 nan 8.270 nan 0.000 0.408 139 G N 0.529 108.524 108.800 -1.341 0.000 2.554 139 G HA2 0.503 4.465 3.960 0.002 0.000 0.306 139 G HA3 0.503 4.465 3.960 0.002 0.000 0.306 139 G C -1.089 173.754 174.900 -0.095 0.000 1.320 139 G CA -0.581 44.069 45.100 -0.750 0.000 0.800 139 G HN 0.525 nan 8.290 nan 0.000 0.481 140 S N -0.532 115.205 115.700 0.062 0.000 2.592 140 S HA 0.325 4.797 4.470 0.002 0.000 0.271 140 S C 1.634 176.403 174.600 0.282 0.000 1.326 140 S CA -0.253 58.035 58.200 0.145 0.000 1.024 140 S CB 1.651 64.860 63.200 0.015 0.000 0.921 140 S HN 0.850 nan 8.310 nan 0.000 0.527 141 L N 0.663 122.069 121.223 0.305 0.000 2.054 141 L HA -0.279 4.062 4.340 0.002 0.000 0.220 141 L C 1.883 178.776 176.870 0.040 0.000 1.081 141 L CA 2.086 56.935 54.840 0.014 0.000 0.780 141 L CB -0.471 41.585 42.059 -0.005 0.000 0.893 141 L HN 0.742 nan 8.230 nan 0.000 0.438 142 D N -0.709 119.731 120.400 0.067 0.000 2.264 142 D HA -0.098 4.543 4.640 0.002 0.000 0.208 142 D C 1.855 178.203 176.300 0.080 0.000 0.966 142 D CA 1.234 55.263 54.000 0.049 0.000 0.864 142 D CB 0.095 40.912 40.800 0.027 0.000 0.933 142 D HN 0.515 nan 8.370 nan 0.000 0.499 143 A N 0.363 123.290 122.820 0.179 0.000 2.251 143 A HA 0.099 4.421 4.320 0.002 0.000 0.209 143 A C 2.211 179.900 177.584 0.175 0.000 1.187 143 A CA 0.076 52.271 52.037 0.264 0.000 0.823 143 A CB 0.071 19.361 19.000 0.484 0.000 0.846 143 A HN 0.053 nan 8.150 nan 0.000 0.486 144 V N -0.897 119.080 119.914 0.105 0.000 2.446 144 V HA -0.146 3.975 4.120 0.002 0.000 0.244 144 V C 2.468 178.462 176.094 -0.167 0.000 1.039 144 V CA 1.659 63.906 62.300 -0.089 0.000 1.045 144 V CB -0.432 31.385 31.823 -0.010 0.000 0.681 144 V HN 0.537 nan 8.190 nan 0.000 0.459 145 M N -0.066 119.465 119.600 -0.115 0.000 2.200 145 M HA 0.028 4.510 4.480 0.002 0.000 0.265 145 M C -0.349 175.847 176.300 -0.172 0.000 1.066 145 M CA 1.321 56.515 55.300 -0.176 0.000 1.127 145 M CB -1.859 30.633 32.600 -0.180 0.000 1.379 145 M HN 0.224 nan 8.290 nan 0.000 0.420 146 P HA -0.128 nan 4.420 nan 0.000 0.215 146 P C 1.407 178.631 177.300 -0.126 0.000 1.157 146 P CA 1.432 64.486 63.100 -0.077 0.000 0.859 146 P CB -0.348 31.323 31.700 -0.048 0.000 0.786 147 H N -0.104 118.762 119.070 -0.341 0.000 2.394 147 H HA -0.145 4.413 4.556 0.002 0.000 0.297 147 H C 1.755 176.909 175.328 -0.291 0.000 1.113 147 H CA 1.644 57.372 56.048 -0.534 0.000 1.277 147 H CB -1.044 27.892 29.762 -1.376 0.000 1.370 147 H HN -0.008 nan 8.280 nan 0.000 0.506 148 L N -0.758 120.239 121.223 -0.376 0.000 2.109 148 L HA -0.091 4.250 4.340 0.002 0.000 0.207 148 L C 1.738 178.480 176.870 -0.214 0.000 1.086 148 L CA 0.797 55.471 54.840 -0.277 0.000 0.760 148 L CB -0.138 41.802 42.059 -0.198 0.000 0.910 148 L HN 0.370 nan 8.230 nan 0.000 0.437 149 M N -1.597 117.890 119.600 -0.188 0.000 2.568 149 M HA 0.016 4.498 4.480 0.002 0.000 0.226 149 M C 1.288 177.496 176.300 -0.153 0.000 1.148 149 M CA 0.910 56.119 55.300 -0.152 0.000 1.007 149 M CB -0.738 31.779 32.600 -0.138 0.000 1.651 149 M HN 0.291 nan 8.290 nan 0.000 0.488 150 H N -0.927 117.990 119.070 -0.255 0.000 2.317 150 H HA 0.091 4.648 4.556 0.002 0.000 0.291 150 H C 1.525 176.688 175.328 -0.275 0.000 0.999 150 H CA 0.955 56.867 56.048 -0.228 0.000 1.336 150 H CB 0.660 30.306 29.762 -0.193 0.000 1.485 150 H HN 0.321 nan 8.280 nan 0.000 0.597 151 Q N 0.522 120.126 119.800 -0.326 0.000 2.354 151 Q HA -0.022 4.319 4.340 0.002 0.000 0.203 151 Q C -0.274 175.362 176.000 -0.607 0.000 0.933 151 Q CA 0.658 56.188 55.803 -0.455 0.000 0.901 151 Q CB 0.475 28.903 28.738 -0.518 0.000 1.007 151 Q HN 0.404 nan 8.270 nan 0.000 0.495 152 H N 0.667 119.574 119.070 -0.272 0.000 2.632 152 H HA 0.265 4.822 4.556 0.002 0.000 0.258 152 H C -0.302 174.927 175.328 -0.164 0.000 1.278 152 H CA -0.238 55.697 56.048 -0.188 0.000 1.352 152 H CB 0.948 30.600 29.762 -0.184 0.000 1.418 152 H HN 0.219 nan 8.280 nan 0.000 0.513 153 K N 0.608 120.964 120.400 -0.073 0.000 2.374 153 K HA 0.070 4.391 4.320 0.002 0.000 0.196 153 K C 1.435 178.005 176.600 -0.049 0.000 1.023 153 K CA 0.053 56.293 56.287 -0.078 0.000 1.103 153 K CB 0.687 33.123 32.500 -0.106 0.000 0.848 153 K HN 0.221 nan 8.250 nan 0.000 0.528 154 S N 1.660 117.344 115.700 -0.026 0.000 2.368 154 S HA -0.068 4.403 4.470 0.002 0.000 0.225 154 S C 1.077 175.664 174.600 -0.021 0.000 1.030 154 S CA 0.570 58.760 58.200 -0.018 0.000 0.999 154 S CB -0.286 62.912 63.200 -0.003 0.000 0.844 154 S HN 0.189 nan 8.310 nan 0.000 0.459 155 I N 3.831 124.386 120.570 -0.024 0.000 2.792 155 I HA 0.011 4.182 4.170 0.002 0.000 0.284 155 I C 0.595 176.680 176.117 -0.053 0.000 1.166 155 I CA 0.462 61.735 61.300 -0.045 0.000 1.375 155 I CB -1.692 36.269 38.000 -0.064 0.000 1.421 155 I HN 0.077 nan 8.210 nan 0.000 0.544 156 T N 6.650 121.176 114.554 -0.047 0.000 2.903 156 T HA 0.232 4.583 4.350 0.002 0.000 0.314 156 T C 0.652 175.317 174.700 -0.058 0.000 1.078 156 T CA 0.131 62.205 62.100 -0.044 0.000 1.114 156 T CB 0.568 69.418 68.868 -0.030 0.000 0.987 156 T HN 0.664 nan 8.240 nan 0.000 0.548 157 T N 2.696 117.223 114.554 -0.045 0.000 2.916 157 T HA 0.687 5.038 4.350 0.002 0.000 0.292 157 T C -1.316 173.371 174.700 -0.022 0.000 1.055 157 T CA -0.724 61.353 62.100 -0.037 0.000 1.009 157 T CB 1.669 70.517 68.868 -0.034 0.000 1.118 157 T HN 0.274 nan 8.240 nan 0.000 0.497 158 L N 2.107 123.324 121.223 -0.010 0.000 2.455 158 L HA 0.471 4.812 4.340 0.002 0.000 0.264 158 L C -1.285 175.586 176.870 0.003 0.000 0.968 158 L CA -0.636 54.200 54.840 -0.006 0.000 0.827 158 L CB 2.259 44.310 42.059 -0.013 0.000 1.317 158 L HN 0.475 nan 8.230 nan 0.000 0.407 159 Q N 2.755 122.550 119.800 -0.007 0.000 2.288 159 Q HA 0.764 5.106 4.340 0.002 0.000 0.258 159 Q C 0.139 176.115 176.000 -0.040 0.000 0.957 159 Q CA 0.036 55.824 55.803 -0.024 0.000 0.919 159 Q CB 1.336 30.056 28.738 -0.029 0.000 1.185 159 Q HN 0.884 nan 8.270 nan 0.000 0.408 160 G N 1.578 110.338 108.800 -0.067 0.000 2.340 160 G HA2 0.204 4.166 3.960 0.002 0.000 0.298 160 G HA3 0.204 4.166 3.960 0.002 0.000 0.298 160 G C -0.534 174.290 174.900 -0.127 0.000 1.498 160 G CA -0.597 44.452 45.100 -0.084 0.000 0.847 160 G HN 0.445 nan 8.290 nan 0.000 0.594 161 E N -0.985 119.136 120.200 -0.132 0.000 2.413 161 E HA 0.149 4.500 4.350 0.002 0.000 0.203 161 E C -0.342 176.223 176.600 -0.058 0.000 0.957 161 E CA 0.035 56.347 56.400 -0.147 0.000 0.950 161 E CB 0.821 30.432 29.700 -0.148 0.000 0.957 161 E HN 0.318 nan 8.360 nan 0.000 0.497 162 D N 0.754 121.130 120.400 -0.039 0.000 2.593 162 D HA 0.303 4.944 4.640 0.002 0.000 0.251 162 D C -0.769 175.526 176.300 -0.008 0.000 1.140 162 D CA -0.524 53.467 54.000 -0.014 0.000 0.855 162 D CB 1.049 41.847 40.800 -0.003 0.000 1.267 162 D HN 0.096 nan 8.370 nan 0.000 0.532 163 I N -0.592 119.982 120.570 0.007 0.000 3.457 163 I HA 0.680 4.851 4.170 0.002 0.000 0.307 163 I C -1.239 174.903 176.117 0.042 0.000 1.138 163 I CA -1.024 60.289 61.300 0.021 0.000 0.974 163 I CB 2.084 40.098 38.000 0.023 0.000 1.324 163 I HN 0.006 nan 8.210 nan 0.000 0.485 164 V N 2.355 122.302 119.914 0.055 0.000 2.357 164 V HA 0.313 4.435 4.120 0.002 0.000 0.284 164 V C -0.565 175.625 176.094 0.161 0.000 1.018 164 V CA -0.309 62.039 62.300 0.079 0.000 0.841 164 V CB 1.157 33.008 31.823 0.047 0.000 0.991 164 V HN 0.596 nan 8.190 nan 0.000 0.437 165 F N 6.588 126.530 119.950 -0.013 0.000 2.375 165 F HA 0.524 5.052 4.527 0.002 0.000 0.362 165 F C -0.336 175.447 175.800 -0.029 0.000 1.129 165 F CA -0.912 57.085 58.000 -0.004 0.000 1.154 165 F CB 0.892 39.894 39.000 0.003 0.000 1.205 165 F HN 0.438 nan 8.300 nan 0.000 0.513 166 L N 7.631 129.048 121.223 0.323 0.000 2.314 166 L HA 0.454 4.796 4.340 0.002 0.000 0.275 166 L C -0.164 176.729 176.870 0.039 0.000 1.068 166 L CA -0.287 54.595 54.840 0.071 0.000 0.894 166 L CB 0.329 42.434 42.059 0.077 0.000 1.275 166 L HN 0.621 nan 8.230 nan 0.000 0.432 167 A N 3.129 125.778 122.820 -0.285 0.000 2.395 167 A HA 0.444 4.766 4.320 0.002 0.000 0.286 167 A C 0.435 177.911 177.584 -0.180 0.000 1.193 167 A CA -0.043 51.694 52.037 -0.501 0.000 0.852 167 A CB -0.199 17.978 19.000 -1.371 0.000 1.118 167 A HN 0.620 nan 8.150 nan 0.000 0.524 168 T N 2.362 117.116 114.554 0.334 0.000 2.845 168 T HA 0.392 4.744 4.350 0.002 0.000 0.288 168 T C -0.405 174.540 174.700 0.408 0.000 0.980 168 T CA 0.183 62.463 62.100 0.300 0.000 1.071 168 T CB 0.019 69.050 68.868 0.271 0.000 0.941 168 T HN 0.758 nan 8.240 nan 0.000 0.487 169 D N 3.280 123.819 120.400 0.232 0.000 2.956 169 D HA -0.144 4.497 4.640 0.002 0.000 0.240 169 D C 0.851 177.346 176.300 0.325 0.000 1.141 169 D CA 0.068 54.201 54.000 0.221 0.000 0.820 169 D CB -0.491 40.417 40.800 0.181 0.000 0.988 169 D HN 0.343 nan 8.370 nan 0.000 0.417 170 I N 0.838 121.541 120.570 0.221 0.000 2.493 170 I HA -0.173 3.999 4.170 0.002 0.000 0.254 170 I C 1.905 178.212 176.117 0.316 0.000 1.160 170 I CA 1.137 62.562 61.300 0.209 0.000 1.445 170 I CB -0.220 37.735 38.000 -0.074 0.000 1.086 170 I HN 0.235 nan 8.210 nan 0.000 0.433 171 N N 0.357 119.193 118.700 0.227 0.000 2.412 171 N HA -0.008 4.733 4.740 0.002 0.000 0.184 171 N C 0.436 176.054 175.510 0.179 0.000 1.101 171 N CA -0.155 53.018 53.050 0.204 0.000 0.881 171 N CB 0.274 38.843 38.487 0.137 0.000 0.969 171 N HN 0.118 nan 8.380 nan 0.000 0.459 172 L N 3.331 124.665 121.223 0.184 0.000 2.720 172 L HA -0.071 4.270 4.340 0.002 0.000 0.289 172 L C -1.725 175.212 176.870 0.113 0.000 1.232 172 L CA -0.051 54.864 54.840 0.126 0.000 0.915 172 L CB -0.592 41.529 42.059 0.103 0.000 1.184 172 L HN 0.077 nan 8.230 nan 0.000 0.491 173 P HA 0.394 nan 4.420 nan 0.000 0.280 173 P C 0.317 177.632 177.300 0.024 0.000 1.244 173 P CA 0.420 63.548 63.100 0.046 0.000 0.784 173 P CB 1.504 33.224 31.700 0.034 0.000 0.913 174 G N 1.844 110.649 108.800 0.008 0.000 2.472 174 G HA2 0.147 4.108 3.960 0.002 0.000 0.205 174 G HA3 0.147 4.108 3.960 0.002 0.000 0.205 174 G C -0.762 174.126 174.900 -0.020 0.000 1.270 174 G CA -0.293 44.799 45.100 -0.013 0.000 0.974 174 G HN 0.665 nan 8.290 nan 0.000 0.542 175 A N -0.979 121.823 122.820 -0.031 0.000 2.327 175 A HA 0.837 5.159 4.320 0.002 0.000 0.283 175 A C 0.290 177.857 177.584 -0.029 0.000 1.127 175 A CA 0.514 52.533 52.037 -0.031 0.000 0.810 175 A CB 1.105 20.079 19.000 -0.044 0.000 1.066 175 A HN 2.004 nan 8.150 nan 0.000 0.492 176 V N 1.224 121.136 119.914 -0.003 0.000 3.202 176 V HA 0.598 4.719 4.120 0.002 0.000 0.306 176 V C -1.454 174.587 176.094 -0.087 0.000 1.283 176 V CA -0.839 61.379 62.300 -0.137 0.000 1.065 176 V CB 2.620 34.297 31.823 -0.244 0.000 1.079 176 V HN 0.903 nan 8.190 nan 0.000 0.448 177 D N 0.646 120.833 120.400 -0.355 0.000 2.891 177 D HA 0.315 4.956 4.640 0.002 0.000 0.224 177 D C -1.427 174.756 176.300 -0.196 0.000 1.321 177 D CA -0.123 53.852 54.000 -0.041 0.000 0.929 177 D CB 1.495 42.291 40.800 -0.007 0.000 1.551 177 D HN 0.445 nan 8.370 nan 0.000 0.574 178 W N 1.814 123.226 121.300 0.187 0.000 2.448 178 W HA 0.673 5.334 4.660 0.002 0.000 0.339 178 W C -0.296 176.381 176.519 0.263 0.000 1.124 178 W CA -0.885 56.616 57.345 0.260 0.000 1.262 178 W CB 1.855 31.557 29.460 0.403 0.000 1.251 178 W HN -0.020 nan 8.180 nan 0.000 0.597 179 V N 2.779 122.889 119.914 0.327 0.000 2.924 179 V HA 0.478 4.599 4.120 0.002 0.000 0.300 179 V C -0.231 175.799 176.094 -0.106 0.000 1.227 179 V CA -0.936 61.410 62.300 0.077 0.000 0.954 179 V CB 1.470 33.313 31.823 0.034 0.000 1.055 179 V HN 0.719 nan 8.190 nan 0.000 0.429 180 M N 2.472 121.896 119.600 -0.293 0.000 3.213 180 M HA 0.845 5.326 4.480 0.002 0.000 0.278 180 M C -1.854 174.314 176.300 -0.221 0.000 1.332 180 M CA -0.775 54.359 55.300 -0.276 0.000 0.810 180 M CB 2.629 34.974 32.600 -0.425 0.000 1.676 180 M HN 0.430 nan 8.290 nan 0.000 0.463 181 M N 1.053 120.564 119.600 -0.148 0.000 2.501 181 M HA 0.452 4.933 4.480 0.002 0.000 0.293 181 M C -1.745 174.545 176.300 -0.017 0.000 1.192 181 M CA -0.292 54.969 55.300 -0.066 0.000 0.886 181 M CB 2.745 35.318 32.600 -0.046 0.000 1.710 181 M HN 0.844 nan 8.290 nan 0.000 0.457 182 Q N 1.540 121.379 119.800 0.067 0.000 2.337 182 Q HA 0.425 4.766 4.340 0.002 0.000 0.264 182 Q C -1.472 174.649 176.000 0.201 0.000 1.007 182 Q CA -0.192 55.667 55.803 0.093 0.000 0.727 182 Q CB 1.906 30.675 28.738 0.052 0.000 1.256 182 Q HN 0.725 nan 8.270 nan 0.000 0.467 183 S N 2.084 117.871 115.700 0.145 0.000 2.565 183 S HA 0.702 5.173 4.470 0.002 0.000 0.274 183 S C -0.539 174.074 174.600 0.021 0.000 1.309 183 S CA -0.203 58.057 58.200 0.100 0.000 1.043 183 S CB 0.375 63.636 63.200 0.103 0.000 0.939 183 S HN 0.809 nan 8.310 nan 0.000 0.504 184 C N 0.465 119.768 119.300 0.005 0.000 2.951 184 C HA 0.467 4.928 4.460 0.002 0.000 0.331 184 C C -0.453 174.584 174.990 0.078 0.000 1.256 184 C CA -1.489 57.451 59.018 -0.130 0.000 1.176 184 C CB -1.240 26.301 27.740 -0.330 0.000 1.349 184 C HN 0.919 nan 8.230 nan 0.000 0.473 185 F N 1.226 121.296 119.950 0.199 0.000 3.079 185 F HA -0.041 4.487 4.527 0.002 0.000 0.274 185 F C 1.811 177.745 175.800 0.225 0.000 0.940 185 F CA 1.859 60.051 58.000 0.321 0.000 0.932 185 F CB -1.411 37.969 39.000 0.634 0.000 0.891 185 F HN 2.357 nan 8.300 nan 0.000 0.722 186 G N -1.149 107.683 108.800 0.053 0.000 2.187 186 G HA2 -0.325 3.636 3.960 0.002 0.000 0.261 186 G HA3 -0.325 3.636 3.960 0.002 0.000 0.261 186 G C -0.096 174.400 174.900 -0.672 0.000 1.000 186 G CA 0.518 45.449 45.100 -0.283 0.000 0.718 186 G HN 0.523 nan 8.290 nan 0.000 0.519 187 F N -0.957 118.873 119.950 -0.201 0.000 2.640 187 F HA 0.689 5.217 4.527 0.002 0.000 0.324 187 F C 0.357 175.735 175.800 -0.704 0.000 1.077 187 F CA -1.112 56.611 58.000 -0.462 0.000 0.965 187 F CB 1.545 40.256 39.000 -0.481 0.000 1.351 187 F HN 0.003 nan 8.300 nan 0.000 0.487 188 H N 1.373 120.317 119.070 -0.210 0.000 2.589 188 H HA 0.401 4.958 4.556 0.002 0.000 0.335 188 H C -1.386 173.715 175.328 -0.379 0.000 1.019 188 H CA -0.641 55.290 56.048 -0.195 0.000 1.213 188 H CB 1.340 31.031 29.762 -0.117 0.000 1.472 188 H HN 0.320 nan 8.280 nan 0.000 0.508 189 F N 1.932 121.911 119.950 0.048 0.000 2.492 189 F HA 0.406 4.934 4.527 0.002 0.000 0.327 189 F C 0.482 176.255 175.800 -0.045 0.000 1.079 189 F CA -0.823 57.156 58.000 -0.034 0.000 0.967 189 F CB 2.036 40.975 39.000 -0.101 0.000 1.169 189 F HN 0.250 nan 8.300 nan 0.000 0.472 190 M N 4.935 124.608 119.600 0.121 0.000 2.134 190 M HA 0.532 5.013 4.480 0.002 0.000 0.310 190 M C -1.870 174.431 176.300 0.003 0.000 0.966 190 M CA -0.522 54.793 55.300 0.025 0.000 0.922 190 M CB 0.950 33.548 32.600 -0.004 0.000 1.537 190 M HN 0.526 nan 8.290 nan 0.000 0.424 191 L N 5.462 126.654 121.223 -0.052 0.000 2.289 191 L HA 0.713 5.054 4.340 0.002 0.000 0.285 191 L C -0.860 176.069 176.870 0.098 0.000 1.049 191 L CA -1.048 53.791 54.840 -0.001 0.000 0.804 191 L CB 1.337 43.362 42.059 -0.057 0.000 1.195 191 L HN 0.393 nan 8.230 nan 0.000 0.428 192 V N 4.251 124.319 119.914 0.256 0.000 2.447 192 V HA 0.294 4.416 4.120 0.002 0.000 0.292 192 V C -0.271 176.066 176.094 0.406 0.000 1.021 192 V CA -0.426 62.067 62.300 0.322 0.000 0.850 192 V CB 2.016 33.954 31.823 0.192 0.000 1.005 192 V HN 0.502 nan 8.190 nan 0.000 0.426 193 L N 4.559 126.103 121.223 0.534 0.000 2.375 193 L HA 0.721 5.062 4.340 0.002 0.000 0.271 193 L C -0.098 177.053 176.870 0.468 0.000 1.107 193 L CA 0.412 55.445 54.840 0.322 0.000 0.806 193 L CB 1.280 43.306 42.059 -0.055 0.000 1.146 193 L HN 0.877 nan 8.230 nan 0.000 0.447 194 E N 3.901 124.342 120.200 0.403 0.000 2.343 194 E HA 0.284 4.636 4.350 0.002 0.000 0.288 194 E C -1.680 175.132 176.600 0.353 0.000 0.907 194 E CA -0.739 55.901 56.400 0.400 0.000 0.792 194 E CB 1.204 31.054 29.700 0.250 0.000 1.275 194 E HN 0.638 nan 8.360 nan 0.000 0.402 195 K N 3.209 123.814 120.400 0.341 0.000 2.130 195 K HA 0.345 4.666 4.320 0.002 0.000 0.268 195 K C -1.023 175.581 176.600 0.006 0.000 0.983 195 K CA -0.379 55.938 56.287 0.051 0.000 0.893 195 K CB 1.471 34.019 32.500 0.080 0.000 1.066 195 K HN 0.561 nan 8.250 nan 0.000 0.450 196 Q N 2.394 122.147 119.800 -0.079 0.000 2.313 196 Q HA 0.050 4.392 4.340 0.002 0.000 0.255 196 Q C -1.072 174.843 176.000 -0.141 0.000 0.944 196 Q CA -0.339 55.417 55.803 -0.079 0.000 0.881 196 Q CB 1.603 30.306 28.738 -0.058 0.000 1.375 196 Q HN 0.814 nan 8.270 nan 0.000 0.422 197 E N 2.600 122.701 120.200 -0.166 0.000 2.423 197 E HA 0.101 4.453 4.350 0.002 0.000 0.198 197 E C 0.319 176.772 176.600 -0.246 0.000 1.038 197 E CA -0.395 55.907 56.400 -0.164 0.000 1.011 197 E CB 0.368 30.006 29.700 -0.105 0.000 1.118 197 E HN 0.315 nan 8.360 nan 0.000 0.451 198 K N 0.638 120.757 120.400 -0.469 0.000 2.362 198 K HA -0.121 4.200 4.320 0.002 0.000 0.202 198 K C -0.265 175.872 176.600 -0.772 0.000 1.045 198 K CA 0.957 56.821 56.287 -0.704 0.000 0.936 198 K CB -0.306 31.662 32.500 -0.886 0.000 0.747 198 K HN 0.415 nan 8.250 nan 0.000 0.467 199 Y N 1.016 121.315 120.300 -0.001 0.000 2.426 199 Y HA 0.252 4.802 4.550 0.001 0.000 0.325 199 Y C -0.359 175.566 175.900 0.042 0.000 0.989 199 Y CA -2.010 56.109 58.100 0.033 0.000 1.284 199 Y CB 0.482 38.990 38.460 0.080 0.000 1.104 199 Y HN -0.170 nan 8.280 nan 0.000 0.481 200 D N 2.378 122.848 120.400 0.118 0.000 2.973 200 D HA 0.059 4.700 4.640 0.002 0.000 0.214 200 D C 1.400 177.768 176.300 0.115 0.000 1.079 200 D CA 2.603 56.651 54.000 0.080 0.000 0.797 200 D CB 0.660 41.493 40.800 0.055 0.000 1.168 200 D HN 1.025 nan 8.370 nan 0.000 0.515 201 G N 2.290 111.143 108.800 0.088 0.000 2.328 201 G HA2 -0.329 3.632 3.960 0.002 0.000 0.256 201 G HA3 -0.329 3.632 3.960 0.002 0.000 0.256 201 G C 0.366 175.360 174.900 0.157 0.000 1.014 201 G CA 0.625 45.782 45.100 0.095 0.000 0.620 201 G HN 0.822 nan 8.290 nan 0.000 0.530 202 H N 1.246 120.365 119.070 0.082 0.000 2.724 202 H HA 0.559 5.115 4.556 0.002 0.000 0.278 202 H C -0.263 175.130 175.328 0.108 0.000 1.159 202 H CA -0.365 55.740 56.048 0.095 0.000 1.254 202 H CB 0.278 30.105 29.762 0.109 0.000 1.412 202 H HN 0.367 nan 8.280 nan 0.000 0.488 203 Q N 4.138 123.910 119.800 -0.047 0.000 2.303 203 Q HA 0.200 4.542 4.340 0.002 0.000 0.257 203 Q C -0.876 174.876 176.000 -0.413 0.000 0.941 203 Q CA -0.473 55.201 55.803 -0.215 0.000 0.931 203 Q CB 1.452 30.081 28.738 -0.181 0.000 1.215 203 Q HN 0.676 nan 8.270 nan 0.000 0.437 204 Q N 2.086 121.599 119.800 -0.478 0.000 2.345 204 Q HA 0.438 4.779 4.340 0.002 0.000 0.268 204 Q C -1.286 174.191 176.000 -0.872 0.000 1.054 204 Q CA -0.644 54.758 55.803 -0.669 0.000 0.835 204 Q CB 1.531 29.861 28.738 -0.680 0.000 1.339 204 Q HN 0.501 nan 8.270 nan 0.000 0.447 205 F N 1.334 120.825 119.950 -0.764 0.000 2.379 205 F HA 0.465 4.994 4.527 0.003 0.000 0.332 205 F C -0.370 174.875 175.800 -0.927 0.000 1.096 205 F CA -0.279 57.255 58.000 -0.775 0.000 1.105 205 F CB 0.698 38.996 39.000 -1.171 0.000 1.189 205 F HN 0.352 nan 8.300 nan 0.000 0.515 206 F N 1.668 121.561 119.950 -0.096 0.000 2.612 206 F HA 0.621 5.149 4.527 0.002 0.000 0.332 206 F C -0.158 175.669 175.800 0.045 0.000 1.167 206 F CA -0.851 57.121 58.000 -0.046 0.000 0.970 206 F CB 1.408 40.382 39.000 -0.042 0.000 1.234 206 F HN 0.543 nan 8.300 nan 0.000 0.453 207 A N 4.600 127.551 122.820 0.219 0.000 2.337 207 A HA 0.946 5.268 4.320 0.002 0.000 0.329 207 A C -1.170 176.543 177.584 0.214 0.000 1.146 207 A CA -0.725 51.443 52.037 0.218 0.000 0.800 207 A CB 1.421 20.537 19.000 0.194 0.000 1.220 207 A HN 0.851 nan 8.150 nan 0.000 0.472 208 I N 1.217 121.912 120.570 0.208 0.000 3.066 208 I HA 0.557 4.728 4.170 0.002 0.000 0.307 208 I C -1.590 174.509 176.117 -0.029 0.000 1.366 208 I CA -0.708 60.685 61.300 0.155 0.000 0.972 208 I CB 2.256 40.358 38.000 0.170 0.000 1.307 208 I HN 0.465 nan 8.210 nan 0.000 0.470 209 V N 4.306 124.004 119.914 -0.361 0.000 2.769 209 V HA 0.604 4.725 4.120 0.002 0.000 0.312 209 V C -0.895 175.081 176.094 -0.197 0.000 1.061 209 V CA -0.444 61.619 62.300 -0.395 0.000 0.931 209 V CB 1.773 33.111 31.823 -0.808 0.000 1.010 209 V HN 0.743 nan 8.190 nan 0.000 0.433 210 Q N 2.866 122.651 119.800 -0.025 0.000 2.340 210 Q HA 0.620 4.962 4.340 0.002 0.000 0.276 210 Q C -2.232 173.829 176.000 0.102 0.000 1.048 210 Q CA -0.781 55.056 55.803 0.057 0.000 0.832 210 Q CB 2.600 31.366 28.738 0.047 0.000 1.373 210 Q HN 0.689 nan 8.270 nan 0.000 0.409 211 L N 4.089 125.359 121.223 0.078 0.000 2.275 211 L HA 0.411 4.753 4.340 0.002 0.000 0.288 211 L C -0.690 176.111 176.870 -0.116 0.000 1.046 211 L CA -0.495 54.279 54.840 -0.111 0.000 0.805 211 L CB 1.030 42.986 42.059 -0.172 0.000 1.193 211 L HN 0.656 nan 8.230 nan 0.000 0.426 212 I N 6.390 126.873 120.570 -0.146 0.000 2.593 212 I HA 0.418 4.589 4.170 0.002 0.000 0.304 212 I C 0.901 176.971 176.117 -0.078 0.000 1.176 212 I CA 0.413 61.654 61.300 -0.097 0.000 1.533 212 I CB -1.921 36.049 38.000 -0.051 0.000 1.492 212 I HN 0.817 nan 8.210 nan 0.000 0.704 213 G N 4.521 113.264 108.800 -0.096 0.000 2.427 213 G HA2 0.493 4.454 3.960 0.002 0.000 0.306 213 G HA3 0.493 4.454 3.960 0.002 0.000 0.306 213 G C -0.668 174.214 174.900 -0.031 0.000 1.280 213 G CA -0.401 44.669 45.100 -0.050 0.000 0.837 213 G HN 0.373 nan 8.290 nan 0.000 0.482 214 T N -1.478 113.083 114.554 0.012 0.000 2.884 214 T HA 0.504 4.855 4.350 0.002 0.000 0.277 214 T C 1.295 176.023 174.700 0.048 0.000 0.976 214 T CA -0.552 61.578 62.100 0.049 0.000 0.956 214 T CB 2.372 71.268 68.868 0.048 0.000 1.113 214 T HN 0.512 nan 8.240 nan 0.000 0.554 215 R N -0.176 120.360 120.500 0.060 0.000 2.115 215 R HA 0.016 4.357 4.340 0.002 0.000 0.226 215 R C 2.145 178.471 176.300 0.044 0.000 1.100 215 R CA 0.679 56.819 56.100 0.067 0.000 0.980 215 R CB -0.053 30.292 30.300 0.076 0.000 0.875 215 R HN 0.353 nan 8.270 nan 0.000 0.445 216 K N 0.709 121.125 120.400 0.026 0.000 2.097 216 K HA -0.150 4.172 4.320 0.002 0.000 0.206 216 K C 1.986 178.583 176.600 -0.005 0.000 1.049 216 K CA 1.429 57.722 56.287 0.011 0.000 0.933 216 K CB -0.085 32.421 32.500 0.010 0.000 0.717 216 K HN 0.373 nan 8.250 nan 0.000 0.442 217 Q N -0.392 119.405 119.800 -0.005 0.000 2.079 217 Q HA -0.032 4.309 4.340 0.002 0.000 0.200 217 Q C 2.102 178.085 176.000 -0.028 0.000 0.974 217 Q CA 1.276 57.047 55.803 -0.053 0.000 0.840 217 Q CB -0.162 28.538 28.738 -0.065 0.000 0.898 217 Q HN 0.279 nan 8.270 nan 0.000 0.430 218 A N 1.315 124.161 122.820 0.043 0.000 1.940 218 A HA -0.232 4.089 4.320 0.002 0.000 0.219 218 A C 1.833 179.516 177.584 0.166 0.000 1.176 218 A CA 1.641 53.768 52.037 0.150 0.000 0.631 218 A CB -0.418 18.665 19.000 0.138 0.000 0.814 218 A HN 0.258 nan 8.150 nan 0.000 0.446 219 E N 0.608 120.845 120.200 0.062 0.000 2.338 219 E HA -0.074 4.277 4.350 0.002 0.000 0.197 219 E C 0.815 177.386 176.600 -0.048 0.000 1.007 219 E CA 0.752 57.166 56.400 0.023 0.000 0.849 219 E CB -0.127 29.574 29.700 0.001 0.000 0.774 219 E HN 0.646 nan 8.360 nan 0.000 0.506 220 N N -0.183 118.428 118.700 -0.149 0.000 2.362 220 N HA 0.043 4.784 4.740 0.002 0.000 0.204 220 N C -0.762 174.399 175.510 -0.582 0.000 1.166 220 N CA 0.444 53.272 53.050 -0.370 0.000 0.831 220 N CB 0.367 38.558 38.487 -0.493 0.000 1.008 220 N HN 0.055 nan 8.380 nan 0.000 0.472 221 F N -0.164 119.754 119.950 -0.055 0.000 2.641 221 F HA 0.529 5.057 4.527 0.002 0.000 0.308 221 F C -0.822 174.961 175.800 -0.028 0.000 1.105 221 F CA -1.219 56.757 58.000 -0.040 0.000 0.964 221 F CB 1.810 40.844 39.000 0.057 0.000 1.294 221 F HN -0.210 nan 8.300 nan 0.000 0.442 222 A N 2.124 125.057 122.820 0.188 0.000 2.393 222 A HA 0.739 5.060 4.320 0.002 0.000 0.306 222 A C -1.807 175.790 177.584 0.023 0.000 1.050 222 A CA -0.621 51.438 52.037 0.038 0.000 0.724 222 A CB 0.837 19.794 19.000 -0.071 0.000 1.248 222 A HN 0.758 nan 8.150 nan 0.000 0.424 223 Y N 0.624 120.862 120.300 -0.104 0.000 2.453 223 Y HA 0.838 5.389 4.550 0.002 0.000 0.326 223 Y C 0.067 175.888 175.900 -0.131 0.000 1.186 223 Y CA -1.166 56.858 58.100 -0.126 0.000 1.200 223 Y CB 1.176 39.571 38.460 -0.108 0.000 1.247 223 Y HN 0.652 nan 8.280 nan 0.000 0.482 224 R N 4.711 125.181 120.500 -0.048 0.000 2.507 224 R HA 0.405 4.747 4.340 0.002 0.000 0.298 224 R C -2.030 174.315 176.300 0.074 0.000 1.087 224 R CA -0.480 55.555 56.100 -0.109 0.000 0.917 224 R CB 0.747 30.984 30.300 -0.104 0.000 1.173 224 R HN 1.001 nan 8.270 nan 0.000 0.472 225 L N 2.842 124.178 121.223 0.189 0.000 2.375 225 L HA 0.493 4.834 4.340 0.002 0.000 0.271 225 L C 0.262 177.161 176.870 0.049 0.000 1.107 225 L CA -0.258 54.686 54.840 0.173 0.000 0.806 225 L CB 1.095 43.322 42.059 0.280 0.000 1.146 225 L HN 0.596 nan 8.230 nan 0.000 0.447 226 E N 3.230 123.404 120.200 -0.043 0.000 2.304 226 E HA 0.464 4.815 4.350 0.002 0.000 0.277 226 E C -1.902 174.555 176.600 -0.238 0.000 0.898 226 E CA -0.633 55.693 56.400 -0.124 0.000 0.764 226 E CB 2.023 31.677 29.700 -0.076 0.000 1.216 226 E HN 0.513 nan 8.360 nan 0.000 0.419 227 L N 3.287 124.256 121.223 -0.423 0.000 2.334 227 L HA 0.581 4.923 4.340 0.002 0.000 0.275 227 L C 0.096 176.794 176.870 -0.286 0.000 1.036 227 L CA -0.900 53.586 54.840 -0.589 0.000 0.807 227 L CB 1.411 42.666 42.059 -1.340 0.000 1.231 227 L HN 0.457 nan 8.230 nan 0.000 0.438 228 N N 0.874 119.595 118.700 0.035 0.000 2.225 228 N HA 0.716 5.457 4.740 0.002 0.000 0.298 228 N C -0.591 175.138 175.510 0.364 0.000 1.076 228 N CA -0.399 52.783 53.050 0.219 0.000 0.792 228 N CB 2.835 41.362 38.487 0.066 0.000 1.498 228 N HN 0.789 nan 8.380 nan 0.000 0.474 229 G N -0.617 108.301 108.800 0.198 0.000 2.782 229 G HA2 0.182 4.143 3.960 0.002 0.000 0.304 229 G HA3 0.182 4.143 3.960 0.002 0.000 0.304 229 G C -1.522 173.374 174.900 -0.008 0.000 1.315 229 G CA -0.487 44.606 45.100 -0.013 0.000 0.791 229 G HN 0.574 nan 8.290 nan 0.000 0.519 230 H N 0.870 119.869 119.070 -0.119 0.000 2.899 230 H HA 0.346 4.904 4.556 0.002 0.000 0.303 230 H C 1.086 176.369 175.328 -0.076 0.000 1.042 230 H CA 0.345 56.346 56.048 -0.079 0.000 1.479 230 H CB 0.121 29.837 29.762 -0.078 0.000 1.493 230 H HN 0.474 nan 8.280 nan 0.000 0.534 231 R N 3.185 123.469 120.500 -0.360 0.000 3.184 231 R HA -0.242 4.099 4.340 0.002 0.000 0.242 231 R C -0.673 175.565 176.300 -0.103 0.000 0.907 231 R CA 1.235 57.194 56.100 -0.235 0.000 0.618 231 R CB -1.418 28.723 30.300 -0.265 0.000 1.016 231 R HN 0.827 nan 8.270 nan 0.000 0.469 232 R N -1.160 119.304 120.500 -0.061 0.000 2.664 232 R HA 0.568 4.910 4.340 0.002 0.000 0.260 232 R C -1.227 175.154 176.300 0.134 0.000 1.062 232 R CA -1.344 54.757 56.100 0.003 0.000 0.902 232 R CB 1.672 31.936 30.300 -0.059 0.000 1.258 232 R HN 0.240 nan 8.270 nan 0.000 0.465 233 R N 1.775 122.379 120.500 0.173 0.000 2.604 233 R HA 0.647 4.988 4.340 0.002 0.000 0.270 233 R C -2.116 174.241 176.300 0.095 0.000 1.052 233 R CA -0.949 55.250 56.100 0.165 0.000 0.902 233 R CB 2.154 32.487 30.300 0.055 0.000 1.233 233 R HN 0.680 nan 8.270 nan 0.000 0.455 234 L N 2.076 123.268 121.223 -0.051 0.000 2.476 234 L HA 0.645 4.986 4.340 0.002 0.000 0.269 234 L C -1.776 174.998 176.870 -0.162 0.000 0.965 234 L CA 0.225 54.997 54.840 -0.113 0.000 0.845 234 L CB 2.749 44.697 42.059 -0.186 0.000 1.259 234 L HN 0.835 nan 8.230 nan 0.000 0.403 235 T N 4.090 118.617 114.554 -0.046 0.000 2.876 235 T HA 0.493 4.844 4.350 0.002 0.000 0.289 235 T C -1.837 172.928 174.700 0.109 0.000 1.014 235 T CA -0.353 61.742 62.100 -0.008 0.000 0.986 235 T CB 1.682 70.533 68.868 -0.029 0.000 1.021 235 T HN 0.666 nan 8.240 nan 0.000 0.458 236 W N 2.881 124.122 121.300 -0.098 0.000 2.839 236 W HA 0.604 5.266 4.660 0.003 0.000 0.334 236 W C -1.556 174.862 176.519 -0.169 0.000 1.064 236 W CA -0.663 56.629 57.345 -0.088 0.000 1.236 236 W CB 1.401 30.845 29.460 -0.028 0.000 1.405 236 W HN 0.666 nan 8.180 nan 0.000 0.478 237 E N 3.013 122.589 120.200 -1.040 0.000 2.277 237 E HA 0.820 5.171 4.350 0.002 0.000 0.266 237 E C -0.747 174.807 176.600 -1.743 0.000 0.901 237 E CA -0.477 55.214 56.400 -1.181 0.000 0.782 237 E CB 2.324 31.661 29.700 -0.606 0.000 1.228 237 E HN 0.549 nan 8.360 nan 0.000 0.424 238 A N 0.553 122.533 122.820 -1.401 0.000 2.540 238 A HA 0.608 4.929 4.320 0.002 0.000 0.291 238 A C -1.124 176.160 177.584 -0.501 0.000 1.083 238 A CA -0.867 50.632 52.037 -0.898 0.000 0.650 238 A CB 1.017 19.601 19.000 -0.692 0.000 1.292 238 A HN 0.543 nan 8.150 nan 0.000 0.435 239 T N 0.674 115.181 114.554 -0.078 0.000 2.837 239 T HA 0.667 5.019 4.350 0.002 0.000 0.285 239 T C -2.686 172.238 174.700 0.374 0.000 0.984 239 T CA -1.797 60.386 62.100 0.138 0.000 1.049 239 T CB 0.915 69.840 68.868 0.096 0.000 0.947 239 T HN 0.436 nan 8.240 nan 0.000 0.472 240 P HA -0.004 nan 4.420 nan 0.000 0.256 240 P C 0.509 177.953 177.300 0.239 0.000 1.173 240 P CA -0.042 63.251 63.100 0.321 0.000 0.768 240 P CB 0.401 32.294 31.700 0.322 0.000 0.758 241 R N 1.752 122.372 120.500 0.201 0.000 2.924 241 R HA 0.129 4.470 4.340 0.002 0.000 0.272 241 R C 0.596 176.976 176.300 0.133 0.000 1.012 241 R CA 0.433 56.631 56.100 0.165 0.000 1.171 241 R CB 0.054 30.441 30.300 0.145 0.000 1.086 241 R HN 0.399 nan 8.270 nan 0.000 0.489 242 S N 0.676 116.456 115.700 0.133 0.000 2.605 242 S HA 0.192 4.664 4.470 0.002 0.000 0.308 242 S C 1.440 176.128 174.600 0.148 0.000 1.113 242 S CA -0.672 57.606 58.200 0.129 0.000 1.049 242 S CB 0.705 63.991 63.200 0.143 0.000 1.001 242 S HN 0.632 nan 8.310 nan 0.000 0.480 243 I N 4.219 124.853 120.570 0.106 0.000 2.356 243 I HA -0.344 3.827 4.170 0.002 0.000 0.259 243 I C 2.083 178.335 176.117 0.224 0.000 1.096 243 I CA 1.813 63.179 61.300 0.109 0.000 1.389 243 I CB -0.093 37.914 38.000 0.012 0.000 1.070 243 I HN 0.845 nan 8.210 nan 0.000 0.445 244 H N 0.562 119.758 119.070 0.209 0.000 2.281 244 H HA -0.126 4.432 4.556 0.002 0.000 0.310 244 H C 1.959 177.379 175.328 0.154 0.000 1.052 244 H CA 1.513 57.718 56.048 0.262 0.000 1.331 244 H CB -0.196 29.739 29.762 0.289 0.000 1.419 244 H HN 0.291 nan 8.280 nan 0.000 0.518 245 E N 0.493 120.823 120.200 0.218 0.000 2.277 245 E HA -0.254 4.097 4.350 0.002 0.000 0.216 245 E C 1.217 177.851 176.600 0.057 0.000 1.068 245 E CA 1.045 57.515 56.400 0.118 0.000 0.866 245 E CB -0.404 29.388 29.700 0.153 0.000 0.749 245 E HN 0.734 nan 8.360 nan 0.000 0.465 246 G N 0.437 109.283 108.800 0.076 0.000 2.569 246 G HA2 -0.314 3.647 3.960 0.002 0.000 0.259 246 G HA3 -0.314 3.647 3.960 0.002 0.000 0.259 246 G C 0.586 175.523 174.900 0.061 0.000 1.263 246 G CA 0.330 45.464 45.100 0.056 0.000 0.928 246 G HN 0.569 nan 8.290 nan 0.000 0.572 247 I N -4.238 116.357 120.570 0.042 0.000 4.661 247 I HA 0.652 4.824 4.170 0.002 0.000 0.372 247 I C 1.748 177.872 176.117 0.012 0.000 1.209 247 I CA 0.953 62.280 61.300 0.045 0.000 1.313 247 I CB -0.065 37.968 38.000 0.056 0.000 1.949 247 I HN 1.088 nan 8.210 nan 0.000 0.651 248 A N 1.944 124.760 122.820 -0.005 0.000 1.968 248 A HA -0.050 4.271 4.320 0.002 0.000 0.217 248 A C 2.369 179.929 177.584 -0.040 0.000 1.169 248 A CA 2.427 54.441 52.037 -0.038 0.000 0.638 248 A CB -0.914 18.062 19.000 -0.040 0.000 0.812 248 A HN 0.635 nan 8.150 nan 0.000 0.446 249 T N -2.059 112.490 114.554 -0.008 0.000 2.732 249 T HA 0.101 4.453 4.350 0.002 0.000 0.261 249 T C 2.079 176.788 174.700 0.015 0.000 1.040 249 T CA 1.540 63.641 62.100 0.003 0.000 1.145 249 T CB -0.891 67.990 68.868 0.022 0.000 0.866 249 T HN 0.600 nan 8.240 nan 0.000 0.427 250 A N 2.103 124.949 122.820 0.043 0.000 1.896 250 A HA -0.120 4.201 4.320 0.002 0.000 0.220 250 A C 2.448 180.051 177.584 0.032 0.000 1.206 250 A CA 2.187 54.267 52.037 0.072 0.000 0.647 250 A CB -1.202 17.863 19.000 0.108 0.000 0.828 250 A HN 0.641 nan 8.150 nan 0.000 0.455 251 I N -1.249 119.306 120.570 -0.024 0.000 2.315 251 I HA -0.261 3.910 4.170 0.002 0.000 0.248 251 I C 2.713 178.712 176.117 -0.197 0.000 1.117 251 I CA 1.132 62.347 61.300 -0.141 0.000 1.404 251 I CB -0.341 37.521 38.000 -0.229 0.000 1.071 251 I HN 0.308 nan 8.210 nan 0.000 0.419 252 M N 0.517 120.045 119.600 -0.120 0.000 2.086 252 M HA -0.188 4.293 4.480 0.002 0.000 0.261 252 M C 1.850 178.145 176.300 -0.007 0.000 1.067 252 M CA 1.940 57.194 55.300 -0.078 0.000 1.116 252 M CB -1.479 31.094 32.600 -0.044 0.000 1.348 252 M HN 0.233 nan 8.290 nan 0.000 0.407 253 N N 0.359 119.070 118.700 0.018 0.000 2.453 253 N HA -0.058 4.683 4.740 0.002 0.000 0.183 253 N C 0.200 175.749 175.510 0.066 0.000 1.041 253 N CA 0.823 53.902 53.050 0.048 0.000 0.900 253 N CB -0.076 38.445 38.487 0.058 0.000 0.961 253 N HN 0.262 nan 8.380 nan 0.000 0.443 254 S N -0.736 115.008 115.700 0.074 0.000 3.695 254 S HA -0.176 4.296 4.470 0.002 0.000 0.310 254 S C -0.307 174.307 174.600 0.024 0.000 1.166 254 S CA 0.518 58.784 58.200 0.110 0.000 0.882 254 S CB -1.855 61.422 63.200 0.128 0.000 0.949 254 S HN 0.488 nan 8.310 nan 0.000 0.540 255 D N 1.804 122.236 120.400 0.052 0.000 2.713 255 D HA 0.469 5.110 4.640 0.002 0.000 0.229 255 D C 0.531 176.872 176.300 0.070 0.000 1.136 255 D CA 0.397 54.453 54.000 0.094 0.000 1.010 255 D CB -0.700 40.202 40.800 0.169 0.000 1.084 255 D HN 0.709 nan 8.370 nan 0.000 0.495 256 C N 0.274 119.393 119.300 -0.302 0.000 3.260 256 C HA 0.641 5.102 4.460 0.002 0.000 0.366 256 C C -0.756 173.460 174.990 -1.291 0.000 1.537 256 C CA -1.321 57.438 59.018 -0.431 0.000 1.160 256 C CB 0.114 27.853 27.740 -0.001 0.000 1.760 256 C HN 0.307 nan 8.230 nan 0.000 0.432 257 L N 2.143 122.790 121.223 -0.961 0.000 2.334 257 L HA 0.858 5.200 4.340 0.002 0.000 0.277 257 L C -0.061 176.720 176.870 -0.149 0.000 1.075 257 L CA 0.084 54.551 54.840 -0.621 0.000 0.804 257 L CB 1.462 43.355 42.059 -0.277 0.000 1.174 257 L HN 1.542 nan 8.230 nan 0.000 0.438 258 V N 3.688 123.554 119.914 -0.079 0.000 2.969 258 V HA 0.800 4.921 4.120 0.002 0.000 0.304 258 V C -1.580 174.523 176.094 0.015 0.000 1.192 258 V CA -0.499 61.682 62.300 -0.198 0.000 0.962 258 V CB 1.714 33.279 31.823 -0.429 0.000 1.045 258 V HN 0.943 nan 8.190 nan 0.000 0.428 259 F N 1.226 121.027 119.950 -0.248 0.000 2.654 259 F HA 0.763 5.291 4.527 0.003 0.000 0.314 259 F C -0.891 174.929 175.800 0.034 0.000 1.116 259 F CA -0.859 57.097 58.000 -0.073 0.000 1.017 259 F CB 0.864 39.833 39.000 -0.051 0.000 1.285 259 F HN 0.512 nan 8.300 nan 0.000 0.448 260 D N 1.263 121.739 120.400 0.127 0.000 2.377 260 D HA 0.218 4.860 4.640 0.002 0.000 0.245 260 D C 1.102 177.577 176.300 0.292 0.000 1.196 260 D CA -0.113 53.959 54.000 0.121 0.000 0.962 260 D CB 1.460 42.376 40.800 0.193 0.000 1.127 260 D HN 0.749 nan 8.370 nan 0.000 0.471 261 T N -0.469 114.271 114.554 0.311 0.000 2.759 261 T HA -0.177 4.174 4.350 0.002 0.000 0.269 261 T C 1.971 176.828 174.700 0.262 0.000 1.042 261 T CA 1.806 64.174 62.100 0.447 0.000 1.140 261 T CB -0.300 68.768 68.868 0.333 0.000 0.864 261 T HN 0.485 nan 8.240 nan 0.000 0.455 262 S N 2.016 117.830 115.700 0.190 0.000 2.365 262 S HA -0.120 4.351 4.470 0.002 0.000 0.225 262 S C 2.017 176.694 174.600 0.128 0.000 1.039 262 S CA 0.972 59.249 58.200 0.128 0.000 1.033 262 S CB -0.932 62.325 63.200 0.094 0.000 0.887 262 S HN 0.462 nan 8.310 nan 0.000 0.447 263 I N 2.692 123.378 120.570 0.193 0.000 2.052 263 I HA -0.276 3.896 4.170 0.002 0.000 0.235 263 I C 3.100 179.412 176.117 0.324 0.000 1.046 263 I CA 1.328 62.785 61.300 0.262 0.000 1.308 263 I CB -0.987 37.244 38.000 0.385 0.000 1.031 263 I HN 0.423 nan 8.210 nan 0.000 0.395 264 A N 0.315 123.372 122.820 0.395 0.000 1.935 264 A HA -0.376 3.945 4.320 0.002 0.000 0.224 264 A C 2.125 179.781 177.584 0.119 0.000 1.324 264 A CA 2.409 54.583 52.037 0.229 0.000 0.686 264 A CB -0.962 18.018 19.000 -0.034 0.000 0.837 264 A HN 0.569 nan 8.150 nan 0.000 0.481 265 Q N -0.646 119.201 119.800 0.078 0.000 2.181 265 Q HA -0.132 4.209 4.340 0.002 0.000 0.205 265 Q C 1.981 177.957 176.000 -0.038 0.000 0.980 265 Q CA 1.537 57.352 55.803 0.021 0.000 0.862 265 Q CB -0.593 28.161 28.738 0.026 0.000 0.905 265 Q HN 0.726 nan 8.270 nan 0.000 0.429 266 L N -1.486 119.670 121.223 -0.112 0.000 2.492 266 L HA 0.018 4.360 4.340 0.002 0.000 0.223 266 L C 1.421 178.036 176.870 -0.425 0.000 1.132 266 L CA 0.740 55.403 54.840 -0.294 0.000 0.850 266 L CB -0.167 41.631 42.059 -0.435 0.000 0.966 266 L HN 0.031 nan 8.230 nan 0.000 0.454 267 F N -0.382 119.524 119.950 -0.073 0.000 2.678 267 F HA 0.416 4.944 4.527 0.002 0.000 0.305 267 F C 1.306 177.037 175.800 -0.115 0.000 1.090 267 F CA -0.483 57.450 58.000 -0.112 0.000 1.272 267 F CB 0.119 39.004 39.000 -0.192 0.000 1.060 267 F HN -0.085 nan 8.300 nan 0.000 0.576 268 A N 0.123 122.967 122.820 0.041 0.000 2.279 268 A HA 0.629 4.950 4.320 0.002 0.000 0.303 268 A C -0.234 177.344 177.584 -0.010 0.000 1.108 268 A CA -0.260 51.773 52.037 -0.008 0.000 0.830 268 A CB 0.678 19.665 19.000 -0.022 0.000 1.106 268 A HN 0.044 nan 8.150 nan 0.000 0.493 269 E N 1.633 121.823 120.200 -0.016 0.000 2.255 269 E HA 0.187 4.538 4.350 0.002 0.000 0.256 269 E C -0.845 175.755 176.600 -0.001 0.000 0.887 269 E CA -0.468 55.928 56.400 -0.007 0.000 0.782 269 E CB 0.777 30.474 29.700 -0.006 0.000 1.214 269 E HN 0.763 nan 8.360 nan 0.000 0.417 270 N N 2.324 121.025 118.700 0.003 0.000 2.701 270 N HA -0.311 4.431 4.740 0.002 0.000 0.252 270 N C 0.778 176.300 175.510 0.019 0.000 1.002 270 N CA 0.748 53.804 53.050 0.011 0.000 0.758 270 N CB -0.934 37.561 38.487 0.014 0.000 0.937 270 N HN 0.872 nan 8.380 nan 0.000 0.538 271 G N -0.794 108.016 108.800 0.016 0.000 2.179 271 G HA2 -0.302 3.660 3.960 0.002 0.000 0.260 271 G HA3 -0.302 3.660 3.960 0.002 0.000 0.260 271 G C -0.150 174.764 174.900 0.023 0.000 0.977 271 G CA 0.286 45.403 45.100 0.029 0.000 0.641 271 G HN 0.571 nan 8.290 nan 0.000 0.533 272 N N -0.080 118.620 118.700 -0.001 0.000 2.399 272 N HA 0.557 5.298 4.740 0.002 0.000 0.295 272 N C -0.921 174.535 175.510 -0.090 0.000 1.048 272 N CA -0.508 52.525 53.050 -0.028 0.000 0.886 272 N CB 2.082 40.566 38.487 -0.005 0.000 1.185 272 N HN 0.203 nan 8.380 nan 0.000 0.487 273 L N 1.581 122.694 121.223 -0.184 0.000 2.276 273 L HA 0.502 4.843 4.340 0.002 0.000 0.286 273 L C 0.304 177.023 176.870 -0.252 0.000 1.024 273 L CA -0.541 54.154 54.840 -0.242 0.000 0.826 273 L CB 0.668 42.500 42.059 -0.379 0.000 1.211 273 L HN 0.580 nan 8.230 nan 0.000 0.422 274 G N 6.720 115.420 108.800 -0.166 0.000 2.338 274 G HA2 0.473 4.434 3.960 0.002 0.000 0.295 274 G HA3 0.473 4.434 3.960 0.002 0.000 0.295 274 G C -0.350 174.439 174.900 -0.184 0.000 1.132 274 G CA -0.434 44.583 45.100 -0.138 0.000 0.922 274 G HN 0.634 nan 8.290 nan 0.000 0.427 275 I N 2.842 123.287 120.570 -0.209 0.000 2.312 275 I HA 0.142 4.313 4.170 0.002 0.000 0.290 275 I C 0.235 176.318 176.117 -0.057 0.000 1.008 275 I CA -0.719 60.466 61.300 -0.191 0.000 1.226 275 I CB 0.992 38.826 38.000 -0.277 0.000 1.371 275 I HN 0.420 nan 8.210 nan 0.000 0.468 276 N N 5.259 123.925 118.700 -0.056 0.000 2.482 276 N HA 0.389 5.131 4.740 0.002 0.000 0.260 276 N C -0.867 174.662 175.510 0.031 0.000 1.236 276 N CA -0.162 52.884 53.050 -0.006 0.000 0.938 276 N CB 2.083 40.559 38.487 -0.019 0.000 1.128 276 N HN 0.231 nan 8.380 nan 0.000 0.448 277 V N 0.691 120.635 119.914 0.050 0.000 2.668 277 V HA 0.344 4.466 4.120 0.002 0.000 0.304 277 V C -0.242 175.872 176.094 0.033 0.000 1.071 277 V CA -0.824 61.518 62.300 0.069 0.000 0.894 277 V CB 1.821 33.705 31.823 0.102 0.000 1.008 277 V HN 0.860 nan 8.190 nan 0.000 0.425 278 T N 2.906 117.477 114.554 0.028 0.000 2.886 278 T HA 0.788 5.139 4.350 0.002 0.000 0.292 278 T C -0.923 173.776 174.700 -0.001 0.000 1.012 278 T CA -0.683 61.422 62.100 0.008 0.000 0.982 278 T CB 1.759 70.633 68.868 0.011 0.000 1.018 278 T HN 0.332 nan 8.240 nan 0.000 0.451 279 I N 3.302 123.854 120.570 -0.030 0.000 2.412 279 I HA 0.614 4.785 4.170 0.002 0.000 0.296 279 I C 0.520 176.730 176.117 0.156 0.000 0.987 279 I CA -0.665 60.596 61.300 -0.065 0.000 1.180 279 I CB 1.473 39.257 38.000 -0.360 0.000 1.340 279 I HN 1.022 nan 8.210 nan 0.000 0.455 280 S N 6.081 121.880 115.700 0.165 0.000 2.667 280 S HA 0.755 5.227 4.470 0.002 0.000 0.292 280 S C -0.622 174.064 174.600 0.143 0.000 1.126 280 S CA -0.998 57.319 58.200 0.196 0.000 0.881 280 S CB 2.612 65.862 63.200 0.084 0.000 1.132 280 S HN 0.495 nan 8.310 nan 0.000 0.492 281 M N 1.215 120.751 119.600 -0.106 0.000 2.409 281 M HA 0.647 5.129 4.480 0.002 0.000 0.329 281 M C -0.511 175.655 176.300 -0.223 0.000 1.180 281 M CA -0.564 54.547 55.300 -0.315 0.000 1.053 281 M CB 1.216 33.478 32.600 -0.564 0.000 1.586 281 M HN 1.108 nan 8.290 nan 0.000 0.461 282 C N 0.000 119.127 119.300 -0.289 0.000 2.653 282 C HA 0.000 4.461 4.460 0.002 0.000 0.325 282 C CA 0.000 58.899 59.018 -0.199 0.000 1.963 282 C CB 0.000 27.662 27.740 -0.130 0.000 2.134 282 C HN 0.000 nan 8.230 nan 0.000 0.568