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 3hfu_1_D DATA FIRST_RESID 91 DATA SEQUENCE GSLRIAVTPT FTSYFIGPLX ADFYARYPSI TLQLQEXSQE KIEDXLCRDE DATA SEQUENCE LDVGIAFAPV HSPELEAIPL LTESLALVVA QHHPLAVHEQ VALSRLHDEK DATA SEQUENCE LVLLSAEFAT REQIDHYCEK AGLHPQVVIE ANSISAVLEL IRRTSLSTLL DATA SEQUENCE PAAIATQHDG LKAISLAPPL LERTAVLLRR KNSWQTAAAK AFLHXALDKC DATA SEQUENCE AV 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 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 91 G C 0.000 174.907 174.900 0.011 0.000 0.946 91 G CA 0.000 45.104 45.100 0.007 0.000 0.502 92 S N 0.274 115.970 115.700 -0.006 0.000 2.733 92 S HA 0.569 5.022 4.470 -0.027 0.000 0.307 92 S C -1.056 173.510 174.600 -0.057 0.000 1.127 92 S CA -0.447 57.742 58.200 -0.018 0.000 1.097 92 S CB 0.803 63.993 63.200 -0.017 0.000 1.003 92 S HN 0.824 nan 8.310 nan 0.000 0.477 93 L N 6.276 127.446 121.223 -0.089 0.000 2.361 93 L HA 0.496 4.820 4.340 -0.027 0.000 0.278 93 L C -0.063 176.676 176.870 -0.218 0.000 1.113 93 L CA 0.446 55.175 54.840 -0.185 0.000 0.849 93 L CB 0.224 42.102 42.059 -0.303 0.000 1.155 93 L HN 0.608 nan 8.230 nan 0.000 0.452 94 R N 6.321 126.701 120.500 -0.200 0.000 2.229 94 R HA 0.616 4.939 4.340 -0.027 0.000 0.328 94 R C -0.909 175.251 176.300 -0.233 0.000 1.009 94 R CA -0.295 55.699 56.100 -0.178 0.000 0.864 94 R CB 0.945 31.175 30.300 -0.117 0.000 1.085 94 R HN 0.610 nan 8.270 nan 0.000 0.453 95 I N 1.621 122.048 120.570 -0.240 0.000 2.569 95 I HA 0.635 4.789 4.170 -0.027 0.000 0.296 95 I C -0.353 175.689 176.117 -0.124 0.000 1.028 95 I CA -0.924 60.230 61.300 -0.244 0.000 1.082 95 I CB 2.231 40.017 38.000 -0.356 0.000 1.264 95 I HN 0.609 nan 8.210 nan 0.000 0.429 96 A N 5.239 128.007 122.820 -0.087 0.000 2.449 96 A HA 0.909 5.213 4.320 -0.027 0.000 0.302 96 A C -0.971 176.599 177.584 -0.022 0.000 1.048 96 A CA -0.579 51.434 52.037 -0.041 0.000 0.708 96 A CB 1.959 20.935 19.000 -0.039 0.000 1.274 96 A HN 0.705 nan 8.150 nan 0.000 0.410 97 V N -0.749 119.180 119.914 0.025 0.000 3.147 97 V HA 0.893 4.996 4.120 -0.027 0.000 0.306 97 V C -0.023 176.161 176.094 0.151 0.000 1.209 97 V CA -0.163 62.175 62.300 0.063 0.000 1.023 97 V CB 1.251 33.150 31.823 0.128 0.000 1.059 97 V HN 1.482 nan 8.190 nan 0.000 0.435 98 T N 0.091 114.794 114.554 0.248 0.000 2.898 98 T HA 0.409 4.742 4.350 -0.027 0.000 0.301 98 T C -1.556 173.312 174.700 0.280 0.000 1.049 98 T CA -0.636 61.617 62.100 0.254 0.000 1.095 98 T CB 0.750 69.805 68.868 0.312 0.000 0.976 98 T HN 0.646 nan 8.240 nan 0.000 0.539 99 P HA -0.279 nan 4.420 nan 0.000 0.219 99 P C 1.989 179.423 177.300 0.224 0.000 1.158 99 P CA 2.395 65.667 63.100 0.287 0.000 0.895 99 P CB -0.337 31.660 31.700 0.497 0.000 0.792 100 T N -3.972 110.670 114.554 0.147 0.000 2.833 100 T HA -0.171 4.163 4.350 -0.027 0.000 0.269 100 T C 1.590 176.315 174.700 0.040 0.000 1.054 100 T CA 1.112 63.250 62.100 0.064 0.000 1.135 100 T CB -1.527 67.342 68.868 0.002 0.000 0.869 100 T HN 0.010 nan 8.240 nan 0.000 0.466 101 F N 2.131 122.168 119.950 0.146 0.000 2.333 101 F HA 0.019 4.535 4.527 -0.018 0.000 0.300 101 F C 2.848 178.647 175.800 -0.002 0.000 1.083 101 F CA 1.075 59.038 58.000 -0.060 0.000 1.395 101 F CB -1.001 37.951 39.000 -0.080 0.000 1.056 101 F HN 0.175 nan 8.300 nan 0.000 0.529 102 T N -1.542 113.147 114.554 0.224 0.000 2.833 102 T HA -0.153 4.181 4.350 -0.027 0.000 0.269 102 T C 1.936 176.738 174.700 0.170 0.000 1.054 102 T CA 1.548 63.753 62.100 0.175 0.000 1.135 102 T CB -0.298 68.669 68.868 0.165 0.000 0.869 102 T HN 0.145 nan 8.240 nan 0.000 0.466 103 S N 0.234 116.067 115.700 0.222 0.000 2.603 103 S HA 0.149 4.603 4.470 -0.027 0.000 0.220 103 S C 0.986 175.814 174.600 0.379 0.000 0.967 103 S CA 0.092 58.458 58.200 0.277 0.000 0.920 103 S CB -0.115 63.247 63.200 0.270 0.000 0.773 103 S HN 0.898 nan 8.310 nan 0.000 0.529 104 Y N -4.011 116.392 120.300 0.172 0.000 2.540 104 Y HA 0.367 4.901 4.550 -0.026 0.000 0.306 104 Y C 1.063 177.097 175.900 0.224 0.000 0.952 104 Y CA -0.657 57.537 58.100 0.158 0.000 0.928 104 Y CB -0.218 38.330 38.460 0.147 0.000 1.411 104 Y HN 0.066 nan 8.280 nan 0.000 0.578 105 F N 1.385 120.947 119.950 -0.646 0.000 2.135 105 F HA 0.150 4.661 4.527 -0.027 0.000 0.280 105 F C 2.076 177.796 175.800 -0.133 0.000 1.109 105 F CA 1.378 59.120 58.000 -0.430 0.000 1.163 105 F CB -0.575 38.102 39.000 -0.538 0.000 1.062 105 F HN 0.018 nan 8.300 nan 0.000 0.496 106 I N 1.129 121.689 120.570 -0.017 0.000 2.315 106 I HA -0.185 3.969 4.170 -0.027 0.000 0.251 106 I C 2.381 178.457 176.117 -0.068 0.000 1.125 106 I CA 1.800 63.065 61.300 -0.058 0.000 1.392 106 I CB -1.222 36.845 38.000 0.113 0.000 1.065 106 I HN 0.323 nan 8.210 nan 0.000 0.424 107 G N 0.448 109.229 108.800 -0.031 0.000 2.453 107 G HA2 -0.191 3.753 3.960 -0.027 0.000 0.215 107 G HA3 -0.191 3.753 3.960 -0.027 0.000 0.215 107 G C -0.289 174.590 174.900 -0.035 0.000 1.201 107 G CA 0.931 46.025 45.100 -0.011 0.000 0.784 107 G HN 0.331 nan 8.290 nan 0.000 0.545 108 P HA 0.027 nan 4.420 nan 0.000 0.217 108 P C 1.094 178.341 177.300 -0.089 0.000 1.150 108 P CA 0.230 63.289 63.100 -0.069 0.000 0.832 108 P CB 0.011 31.664 31.700 -0.079 0.000 0.787 112 D N -0.248 120.224 120.400 0.119 0.000 2.097 112 D HA -0.046 4.578 4.640 -0.027 0.000 0.197 112 D C 1.614 177.982 176.300 0.114 0.000 0.984 112 D CA 1.591 55.639 54.000 0.079 0.000 0.826 112 D CB -0.312 40.508 40.800 0.033 0.000 0.973 112 D HN 0.420 nan 8.370 nan 0.000 0.460 113 F N 0.748 120.750 119.950 0.087 0.000 2.095 113 F HA -0.303 4.208 4.527 -0.027 0.000 0.298 113 F C 2.409 178.293 175.800 0.139 0.000 1.104 113 F CA 1.381 59.474 58.000 0.155 0.000 1.232 113 F CB -0.367 38.804 39.000 0.285 0.000 0.987 113 F HN -0.059 nan 8.300 nan 0.000 0.475 114 Y N 0.648 121.136 120.300 0.314 0.000 2.181 114 Y HA -0.197 4.337 4.550 -0.027 0.000 0.288 114 Y C 2.329 178.238 175.900 0.014 0.000 1.146 114 Y CA 1.673 59.887 58.100 0.190 0.000 1.164 114 Y CB -0.841 37.711 38.460 0.154 0.000 0.982 114 Y HN 0.080 nan 8.280 nan 0.000 0.515 115 A N 0.133 123.008 122.820 0.091 0.000 2.019 115 A HA -0.172 4.132 4.320 -0.027 0.000 0.219 115 A C 2.284 179.721 177.584 -0.245 0.000 1.164 115 A CA 1.736 53.749 52.037 -0.040 0.000 0.644 115 A CB -0.677 18.333 19.000 0.018 0.000 0.805 115 A HN 0.567 nan 8.150 nan 0.000 0.449 116 R N -2.140 118.123 120.500 -0.395 0.000 2.090 116 R HA 0.044 4.367 4.340 -0.027 0.000 0.219 116 R C -0.313 175.402 176.300 -0.975 0.000 1.100 116 R CA 0.829 56.485 56.100 -0.739 0.000 0.991 116 R CB 0.024 29.742 30.300 -0.970 0.000 0.893 116 R HN 0.529 nan 8.270 nan 0.000 0.443 117 Y N 0.393 120.421 120.300 -0.453 0.000 2.562 117 Y HA 0.334 4.867 4.550 -0.028 0.000 0.363 117 Y C -1.822 173.848 175.900 -0.382 0.000 0.991 117 Y CA -2.194 55.658 58.100 -0.413 0.000 1.121 117 Y CB 1.631 39.759 38.460 -0.552 0.000 1.159 117 Y HN 0.139 nan 8.280 nan 0.000 0.651 118 P HA -0.169 nan 4.420 nan 0.000 0.222 118 P C 1.072 178.204 177.300 -0.280 0.000 1.142 118 P CA 1.321 64.037 63.100 -0.641 0.000 0.788 118 P CB 0.438 31.832 31.700 -0.511 0.000 0.767 119 S N -0.501 115.135 115.700 -0.107 0.000 2.453 119 S HA -0.024 4.429 4.470 -0.027 0.000 0.231 119 S C 1.040 175.655 174.600 0.025 0.000 1.005 119 S CA 0.473 58.659 58.200 -0.023 0.000 0.949 119 S CB -0.501 62.696 63.200 -0.005 0.000 0.774 119 S HN 0.087 nan 8.310 nan 0.000 0.510 120 I N 3.178 123.787 120.570 0.065 0.000 2.325 120 I HA 0.141 4.295 4.170 -0.027 0.000 0.291 120 I C 0.807 177.021 176.117 0.161 0.000 1.019 120 I CA -0.351 61.027 61.300 0.129 0.000 1.302 120 I CB 0.661 38.806 38.000 0.242 0.000 1.401 120 I HN 0.034 nan 8.210 nan 0.000 0.485 121 T N 5.725 120.347 114.554 0.113 0.000 2.897 121 T HA 0.657 4.991 4.350 -0.027 0.000 0.294 121 T C -0.153 174.595 174.700 0.080 0.000 1.004 121 T CA -0.722 61.449 62.100 0.119 0.000 1.106 121 T CB 0.540 69.452 68.868 0.075 0.000 0.949 121 T HN 0.316 nan 8.240 nan 0.000 0.520 122 L N 2.119 123.392 121.223 0.085 0.000 2.334 122 L HA 0.601 4.925 4.340 -0.027 0.000 0.276 122 L C -0.131 176.721 176.870 -0.030 0.000 1.014 122 L CA -1.085 53.756 54.840 0.002 0.000 0.815 122 L CB 1.888 43.965 42.059 0.029 0.000 1.268 122 L HN 0.643 nan 8.230 nan 0.000 0.428 123 Q N 3.682 123.433 119.800 -0.081 0.000 2.320 123 Q HA 0.476 4.800 4.340 -0.027 0.000 0.268 123 Q C -1.876 174.069 176.000 -0.092 0.000 1.023 123 Q CA -0.249 55.512 55.803 -0.070 0.000 0.744 123 Q CB 1.587 30.284 28.738 -0.068 0.000 1.246 123 Q HN 0.502 nan 8.270 nan 0.000 0.462 124 L N 4.200 125.387 121.223 -0.060 0.000 2.333 124 L HA 0.616 4.939 4.340 -0.027 0.000 0.280 124 L C -1.514 175.342 176.870 -0.023 0.000 1.004 124 L CA -0.286 54.523 54.840 -0.051 0.000 0.820 124 L CB 1.759 43.800 42.059 -0.030 0.000 1.247 124 L HN 0.884 nan 8.230 nan 0.000 0.416 125 Q N 4.001 123.789 119.800 -0.019 0.000 2.305 125 Q HA 0.362 4.686 4.340 -0.027 0.000 0.271 125 Q C -0.935 175.076 176.000 0.018 0.000 1.046 125 Q CA -0.652 55.150 55.803 -0.002 0.000 0.798 125 Q CB 3.018 31.748 28.738 -0.014 0.000 1.286 125 Q HN 0.703 nan 8.270 nan 0.000 0.435 129 Q N 0.470 120.318 119.800 0.081 0.000 2.170 129 Q HA -0.117 4.206 4.340 -0.027 0.000 0.203 129 Q C 1.280 177.323 176.000 0.073 0.000 0.976 129 Q CA 2.303 58.156 55.803 0.084 0.000 0.858 129 Q CB -0.217 28.596 28.738 0.124 0.000 0.907 129 Q HN 0.765 nan 8.270 nan 0.000 0.433 130 E N 0.665 120.914 120.200 0.081 0.000 2.058 130 E HA -0.184 4.149 4.350 -0.027 0.000 0.194 130 E C 1.790 178.413 176.600 0.038 0.000 0.997 130 E CA 1.645 58.090 56.400 0.075 0.000 0.801 130 E CB 0.021 29.752 29.700 0.050 0.000 0.746 130 E HN 0.347 nan 8.360 nan 0.000 0.450 131 K N 0.262 120.673 120.400 0.019 0.000 1.991 131 K HA -0.114 4.190 4.320 -0.027 0.000 0.212 131 K C 2.263 178.863 176.600 0.000 0.000 1.049 131 K CA 1.477 57.766 56.287 0.003 0.000 0.932 131 K CB -0.403 32.093 32.500 -0.007 0.000 0.717 131 K HN 0.089 nan 8.250 nan 0.000 0.441 132 I N 1.685 122.257 120.570 0.002 0.000 2.087 132 I HA -0.354 3.799 4.170 -0.027 0.000 0.240 132 I C 2.429 178.538 176.117 -0.012 0.000 1.054 132 I CA 1.623 62.917 61.300 -0.010 0.000 1.311 132 I CB -0.474 37.519 38.000 -0.011 0.000 1.024 132 I HN 0.280 nan 8.210 nan 0.000 0.402 133 E N 0.497 120.698 120.200 0.002 0.000 2.049 133 E HA -0.245 4.089 4.350 -0.027 0.000 0.198 133 E C 0.939 177.539 176.600 -0.001 0.000 1.007 133 E CA 1.181 57.582 56.400 0.002 0.000 0.809 133 E CB -0.315 29.402 29.700 0.030 0.000 0.749 133 E HN 0.498 nan 8.360 nan 0.000 0.450 137 C N 0.756 120.032 119.300 -0.039 0.000 2.435 137 C HA -0.037 4.407 4.460 -0.027 0.000 0.279 137 C C 2.316 177.280 174.990 -0.044 0.000 1.321 137 C CA 0.788 59.781 59.018 -0.041 0.000 1.752 137 C CB -0.950 26.773 27.740 -0.028 0.000 1.959 137 C HN 0.311 nan 8.230 nan 0.000 0.500 138 R N 0.449 120.925 120.500 -0.039 0.000 2.334 138 R HA 0.057 4.381 4.340 -0.027 0.000 0.220 138 R C -0.147 176.127 176.300 -0.043 0.000 0.917 138 R CA 0.219 56.296 56.100 -0.038 0.000 1.073 138 R CB -0.189 30.093 30.300 -0.030 0.000 1.056 138 R HN 0.345 nan 8.270 nan 0.000 0.506 139 D N 0.577 120.946 120.400 -0.051 0.000 2.772 139 D HA -0.175 4.449 4.640 -0.027 0.000 0.233 139 D C 0.089 176.359 176.300 -0.050 0.000 1.143 139 D CA 1.044 55.010 54.000 -0.056 0.000 0.700 139 D CB -0.729 40.036 40.800 -0.059 0.000 1.076 139 D HN 0.409 nan 8.370 nan 0.000 0.430 140 E N -0.783 119.389 120.200 -0.047 0.000 2.474 140 E HA 0.197 4.531 4.350 -0.027 0.000 0.195 140 E C 0.444 177.012 176.600 -0.053 0.000 1.039 140 E CA 0.306 56.680 56.400 -0.044 0.000 0.881 140 E CB 0.708 30.386 29.700 -0.037 0.000 0.970 140 E HN 0.344 nan 8.360 nan 0.000 0.486 141 L N 0.086 121.272 121.223 -0.061 0.000 2.409 141 L HA 0.284 4.608 4.340 -0.027 0.000 0.262 141 L C 0.164 176.982 176.870 -0.086 0.000 0.992 141 L CA -0.689 54.105 54.840 -0.076 0.000 0.817 141 L CB 2.144 44.160 42.059 -0.070 0.000 1.350 141 L HN -0.143 nan 8.230 nan 0.000 0.411 142 D N 0.347 120.679 120.400 -0.114 0.000 2.323 142 D HA 0.143 4.767 4.640 -0.027 0.000 0.218 142 D C 0.028 176.263 176.300 -0.108 0.000 0.973 142 D CA 1.142 55.072 54.000 -0.116 0.000 0.890 142 D CB 1.240 41.947 40.800 -0.155 0.000 1.011 142 D HN 0.119 nan 8.370 nan 0.000 0.499 143 V N -0.417 119.416 119.914 -0.135 0.000 3.012 143 V HA 0.718 4.822 4.120 -0.027 0.000 0.307 143 V C -0.010 176.038 176.094 -0.076 0.000 1.166 143 V CA -1.054 61.197 62.300 -0.081 0.000 0.974 143 V CB 2.320 34.112 31.823 -0.051 0.000 1.040 143 V HN 0.117 nan 8.190 nan 0.000 0.428 144 G N 1.909 110.680 108.800 -0.048 0.000 2.612 144 G HA2 0.831 4.775 3.960 -0.027 0.000 0.298 144 G HA3 0.831 4.775 3.960 -0.027 0.000 0.298 144 G C -1.593 173.238 174.900 -0.114 0.000 1.336 144 G CA -0.596 44.462 45.100 -0.070 0.000 0.953 144 G HN 0.601 nan 8.290 nan 0.000 0.482 145 I N 1.135 121.592 120.570 -0.188 0.000 2.478 145 I HA 0.665 4.819 4.170 -0.027 0.000 0.287 145 I C 0.274 176.119 176.117 -0.452 0.000 1.042 145 I CA -0.574 60.469 61.300 -0.429 0.000 1.067 145 I CB 1.769 39.364 38.000 -0.675 0.000 1.233 145 I HN 0.780 nan 8.210 nan 0.000 0.431 146 A N 5.484 128.033 122.820 -0.452 0.000 3.742 146 A HA 0.864 5.168 4.320 -0.027 0.000 0.282 146 A C -1.725 175.554 177.584 -0.510 0.000 1.117 146 A CA -0.417 51.406 52.037 -0.358 0.000 0.624 146 A CB 0.859 19.803 19.000 -0.094 0.000 1.548 146 A HN 0.433 nan 8.150 nan 0.000 0.723 147 F N -0.598 119.410 119.950 0.097 0.000 2.594 147 F HA 0.735 5.251 4.527 -0.020 0.000 0.335 147 F C 0.808 176.602 175.800 -0.011 0.000 1.058 147 F CA -0.245 57.794 58.000 0.065 0.000 0.981 147 F CB 1.714 40.765 39.000 0.084 0.000 1.289 147 F HN 0.714 nan 8.300 nan 0.000 0.490 148 A N 1.559 124.504 122.820 0.209 0.000 2.316 148 A HA 0.683 4.987 4.320 -0.027 0.000 0.284 148 A C -2.380 175.250 177.584 0.077 0.000 1.115 148 A CA -1.291 50.795 52.037 0.081 0.000 0.812 148 A CB -0.301 18.739 19.000 0.068 0.000 1.064 148 A HN 0.500 nan 8.150 nan 0.000 0.489 149 P HA 0.439 nan 4.420 nan 0.000 0.284 149 P C -0.859 176.328 177.300 -0.189 0.000 1.258 149 P CA -0.330 62.747 63.100 -0.039 0.000 0.824 149 P CB 1.183 32.887 31.700 0.006 0.000 1.038 150 V N 3.258 123.080 119.914 -0.152 0.000 2.509 150 V HA 0.102 4.206 4.120 -0.027 0.000 0.284 150 V C 1.670 177.656 176.094 -0.179 0.000 1.047 150 V CA -0.300 61.875 62.300 -0.209 0.000 0.952 150 V CB 0.382 32.153 31.823 -0.087 0.000 0.988 150 V HN 0.621 nan 8.190 nan 0.000 0.469 151 H N 1.014 120.097 119.070 0.021 0.000 2.355 151 H HA 0.062 4.600 4.556 -0.029 0.000 0.303 151 H C 1.566 176.898 175.328 0.005 0.000 1.061 151 H CA 0.911 56.967 56.048 0.013 0.000 1.368 151 H CB 0.194 29.964 29.762 0.012 0.000 1.412 151 H HN 0.595 nan 8.280 nan 0.000 0.523 152 S N 3.586 119.351 115.700 0.109 0.000 2.516 152 S HA 0.031 4.484 4.470 -0.027 0.000 0.282 152 S C -1.161 173.454 174.600 0.025 0.000 1.286 152 S CA -1.237 56.994 58.200 0.053 0.000 1.066 152 S CB 0.898 64.115 63.200 0.029 0.000 0.884 152 S HN 0.169 nan 8.310 nan 0.000 0.491 153 P HA 0.039 nan 4.420 nan 0.000 0.231 153 P C 0.401 177.698 177.300 -0.006 0.000 1.168 153 P CA 0.613 63.718 63.100 0.009 0.000 0.779 153 P CB 0.181 31.887 31.700 0.010 0.000 0.844 154 E N -0.456 119.736 120.200 -0.013 0.000 2.435 154 E HA 0.100 4.433 4.350 -0.027 0.000 0.195 154 E C 0.648 177.225 176.600 -0.038 0.000 1.029 154 E CA 0.055 56.437 56.400 -0.031 0.000 0.865 154 E CB -0.044 29.634 29.700 -0.038 0.000 0.833 154 E HN 0.319 nan 8.360 nan 0.000 0.510 155 L N 1.161 122.368 121.223 -0.027 0.000 2.343 155 L HA 0.326 4.649 4.340 -0.027 0.000 0.275 155 L C 0.220 177.076 176.870 -0.024 0.000 1.056 155 L CA -0.542 54.279 54.840 -0.031 0.000 0.804 155 L CB 1.407 43.448 42.059 -0.030 0.000 1.203 155 L HN 0.000 nan 8.230 nan 0.000 0.440 156 E N 1.350 121.536 120.200 -0.023 0.000 2.248 156 E HA 0.667 5.001 4.350 -0.027 0.000 0.272 156 E C -1.256 175.335 176.600 -0.016 0.000 1.008 156 E CA -0.748 55.645 56.400 -0.011 0.000 0.856 156 E CB 1.848 31.549 29.700 0.001 0.000 1.120 156 E HN 0.656 nan 8.360 nan 0.000 0.397 157 A N 5.150 127.963 122.820 -0.012 0.000 2.375 157 A HA 0.376 4.680 4.320 -0.027 0.000 0.291 157 A C -1.199 176.377 177.584 -0.014 0.000 1.160 157 A CA -0.686 51.337 52.037 -0.022 0.000 0.747 157 A CB 0.859 19.844 19.000 -0.025 0.000 1.170 157 A HN 0.546 nan 8.150 nan 0.000 0.458 158 I N 4.107 124.665 120.570 -0.020 0.000 2.330 158 I HA 0.409 4.563 4.170 -0.027 0.000 0.289 158 I C -2.580 173.521 176.117 -0.027 0.000 1.001 158 I CA -2.504 58.790 61.300 -0.011 0.000 1.193 158 I CB 1.596 39.599 38.000 0.003 0.000 1.345 158 I HN 0.289 nan 8.210 nan 0.000 0.461 159 P HA -0.017 nan 4.420 nan 0.000 0.261 159 P C 0.100 177.385 177.300 -0.026 0.000 1.183 159 P CA 0.223 63.315 63.100 -0.014 0.000 0.761 159 P CB 0.813 32.517 31.700 0.006 0.000 0.785 160 L N 5.173 126.363 121.223 -0.056 0.000 2.435 160 L HA 0.356 4.679 4.340 -0.027 0.000 0.195 160 L C 0.207 177.055 176.870 -0.036 0.000 1.072 160 L CA 1.423 56.216 54.840 -0.079 0.000 0.833 160 L CB -0.242 41.686 42.059 -0.218 0.000 1.081 160 L HN 0.348 nan 8.230 nan 0.000 0.485 161 L N -5.187 116.026 121.223 -0.017 0.000 2.999 161 L HA 0.542 4.865 4.340 -0.027 0.000 0.274 161 L C -0.814 176.108 176.870 0.086 0.000 1.044 161 L CA -0.575 54.290 54.840 0.042 0.000 0.943 161 L CB 1.114 43.208 42.059 0.059 0.000 1.522 161 L HN -0.328 nan 8.230 nan 0.000 0.400 162 T N 0.878 115.484 114.554 0.087 0.000 2.788 162 T HA 0.577 4.910 4.350 -0.027 0.000 0.296 162 T C -0.772 173.978 174.700 0.084 0.000 1.009 162 T CA -0.291 61.861 62.100 0.086 0.000 0.949 162 T CB 0.600 69.496 68.868 0.046 0.000 0.946 162 T HN 0.801 nan 8.240 nan 0.000 0.453 163 E N 1.905 122.173 120.200 0.114 0.000 2.151 163 E HA 0.609 4.942 4.350 -0.027 0.000 0.275 163 E C -0.559 176.026 176.600 -0.025 0.000 0.936 163 E CA -0.935 55.499 56.400 0.057 0.000 0.777 163 E CB 1.051 30.824 29.700 0.121 0.000 1.108 163 E HN 0.446 nan 8.360 nan 0.000 0.401 164 S N 4.138 119.801 115.700 -0.061 0.000 2.482 164 S HA 0.417 4.871 4.470 -0.027 0.000 0.303 164 S C 0.080 174.616 174.600 -0.108 0.000 1.091 164 S CA -0.997 57.147 58.200 -0.092 0.000 1.057 164 S CB 0.787 63.941 63.200 -0.077 0.000 1.031 164 S HN 0.561 nan 8.310 nan 0.000 0.485 165 L N 2.373 123.522 121.223 -0.124 0.000 2.485 165 L HA 0.504 4.827 4.340 -0.027 0.000 0.275 165 L C 0.627 177.437 176.870 -0.101 0.000 1.207 165 L CA 0.109 54.880 54.840 -0.115 0.000 0.855 165 L CB 0.389 42.378 42.059 -0.116 0.000 1.114 165 L HN 1.005 nan 8.230 nan 0.000 0.485 166 A N 3.165 125.926 122.820 -0.098 0.000 2.566 166 A HA 0.667 4.970 4.320 -0.027 0.000 0.292 166 A C -1.333 176.194 177.584 -0.096 0.000 1.112 166 A CA -0.665 51.317 52.037 -0.091 0.000 0.707 166 A CB 1.448 20.395 19.000 -0.088 0.000 1.302 166 A HN 0.523 nan 8.150 nan 0.000 0.409 167 L N 1.692 122.855 121.223 -0.101 0.000 2.283 167 L HA 0.522 4.846 4.340 -0.027 0.000 0.287 167 L C -0.762 176.021 176.870 -0.145 0.000 1.073 167 L CA 0.073 54.839 54.840 -0.123 0.000 0.822 167 L CB 0.692 42.671 42.059 -0.134 0.000 1.186 167 L HN 0.399 nan 8.230 nan 0.000 0.436 168 V N 6.380 126.210 119.914 -0.140 0.000 2.407 168 V HA 0.626 4.730 4.120 -0.027 0.000 0.278 168 V C 0.042 176.028 176.094 -0.179 0.000 1.037 168 V CA -0.225 61.993 62.300 -0.137 0.000 0.900 168 V CB 1.352 33.112 31.823 -0.104 0.000 0.983 168 V HN 0.656 nan 8.190 nan 0.000 0.459 169 V N 2.097 121.891 119.914 -0.199 0.000 3.181 169 V HA 1.036 5.140 4.120 -0.027 0.000 0.308 169 V C -0.008 175.995 176.094 -0.152 0.000 1.214 169 V CA -0.790 61.364 62.300 -0.244 0.000 1.053 169 V CB 1.765 33.273 31.823 -0.526 0.000 1.069 169 V HN 1.023 nan 8.190 nan 0.000 0.441 170 A N 0.567 123.285 122.820 -0.169 0.000 2.272 170 A HA 0.536 4.840 4.320 -0.027 0.000 0.275 170 A C 0.869 178.355 177.584 -0.162 0.000 1.096 170 A CA -0.399 51.525 52.037 -0.188 0.000 0.822 170 A CB 0.540 19.306 19.000 -0.389 0.000 1.088 170 A HN 0.939 nan 8.150 nan 0.000 0.495 171 Q N 0.517 120.290 119.800 -0.045 0.000 2.226 171 Q HA -0.152 4.172 4.340 -0.027 0.000 0.204 171 Q C 1.347 177.377 176.000 0.050 0.000 0.975 171 Q CA 1.825 57.641 55.803 0.022 0.000 0.866 171 Q CB -0.306 28.474 28.738 0.069 0.000 0.915 171 Q HN 0.984 nan 8.270 nan 0.000 0.440 172 H N -1.983 117.127 119.070 0.067 0.000 2.533 172 H HA 0.076 4.617 4.556 -0.025 0.000 0.271 172 H C 0.244 175.616 175.328 0.072 0.000 1.000 172 H CA -0.135 55.946 56.048 0.055 0.000 1.149 172 H CB -0.307 29.473 29.762 0.031 0.000 1.375 172 H HN 0.089 nan 8.280 nan 0.000 0.582 173 H N 3.931 122.847 119.070 -0.258 0.000 2.683 173 H HA 0.064 4.601 4.556 -0.031 0.000 0.339 173 H C -1.364 173.944 175.328 -0.032 0.000 1.081 173 H CA -1.909 54.045 56.048 -0.157 0.000 1.432 173 H CB 1.865 31.513 29.762 -0.191 0.000 1.462 173 H HN 0.123 nan 8.280 nan 0.000 0.557 174 P HA -0.155 nan 4.420 nan 0.000 0.218 174 P C 1.258 178.686 177.300 0.214 0.000 1.146 174 P CA 1.078 64.217 63.100 0.065 0.000 0.813 174 P CB 0.404 32.073 31.700 -0.052 0.000 0.778 175 L N -1.582 119.883 121.223 0.403 0.000 2.585 175 L HA 0.208 4.531 4.340 -0.027 0.000 0.226 175 L C 2.599 179.597 176.870 0.213 0.000 1.113 175 L CA 0.426 55.407 54.840 0.235 0.000 0.876 175 L CB -0.701 41.411 42.059 0.088 0.000 1.072 175 L HN -0.121 nan 8.230 nan 0.000 0.468 176 A N 0.192 123.114 122.820 0.171 0.000 2.032 176 A HA -0.212 4.091 4.320 -0.027 0.000 0.221 176 A C 2.364 180.004 177.584 0.093 0.000 1.165 176 A CA 1.838 53.923 52.037 0.080 0.000 0.645 176 A CB -0.737 18.296 19.000 0.054 0.000 0.807 176 A HN 0.230 nan 8.150 nan 0.000 0.453 177 V N -0.096 119.892 119.914 0.125 0.000 2.720 177 V HA -0.126 3.978 4.120 -0.027 0.000 0.256 177 V C 0.922 176.980 176.094 -0.060 0.000 1.082 177 V CA 1.447 63.756 62.300 0.016 0.000 1.101 177 V CB -0.981 30.814 31.823 -0.048 0.000 0.693 177 V HN 0.714 nan 8.190 nan 0.000 0.479 178 H N -0.776 118.296 119.070 0.003 0.000 2.495 178 H HA 0.466 5.008 4.556 -0.023 0.000 0.350 178 H C 0.818 176.137 175.328 -0.015 0.000 1.202 178 H CA -0.018 56.027 56.048 -0.005 0.000 1.322 178 H CB 1.148 30.907 29.762 -0.004 0.000 1.544 178 H HN 0.068 nan 8.280 nan 0.000 0.565 179 E N -0.244 120.022 120.200 0.110 0.000 2.340 179 E HA 0.072 4.406 4.350 -0.027 0.000 0.198 179 E C -0.369 176.254 176.600 0.039 0.000 0.961 179 E CA 0.249 56.677 56.400 0.047 0.000 0.905 179 E CB 0.786 30.500 29.700 0.023 0.000 0.884 179 E HN 0.564 nan 8.360 nan 0.000 0.491 180 Q N -0.071 119.767 119.800 0.064 0.000 2.340 180 Q HA 0.504 4.827 4.340 -0.027 0.000 0.276 180 Q C -1.633 174.379 176.000 0.019 0.000 1.048 180 Q CA -0.807 55.011 55.803 0.024 0.000 0.832 180 Q CB 2.122 30.868 28.738 0.014 0.000 1.373 180 Q HN 0.025 nan 8.270 nan 0.000 0.409 181 V N -0.600 119.293 119.914 -0.034 0.000 3.130 181 V HA 0.988 5.092 4.120 -0.027 0.000 0.310 181 V C -0.449 175.610 176.094 -0.058 0.000 1.158 181 V CA -0.652 61.600 62.300 -0.080 0.000 1.029 181 V CB 1.385 33.114 31.823 -0.157 0.000 1.057 181 V HN 0.936 nan 8.190 nan 0.000 0.436 182 A N 1.394 124.179 122.820 -0.058 0.000 2.483 182 A HA 0.457 4.761 4.320 -0.027 0.000 0.238 182 A C 0.866 178.427 177.584 -0.040 0.000 1.070 182 A CA 0.224 52.237 52.037 -0.040 0.000 0.770 182 A CB 0.143 19.121 19.000 -0.036 0.000 1.008 182 A HN 1.543 nan 8.150 nan 0.000 0.497 183 L N 2.979 124.183 121.223 -0.032 0.000 2.191 183 L HA -0.132 4.192 4.340 -0.027 0.000 0.212 183 L C 2.574 179.433 176.870 -0.018 0.000 1.103 183 L CA 2.750 57.572 54.840 -0.030 0.000 0.769 183 L CB -0.667 41.376 42.059 -0.028 0.000 0.908 183 L HN 0.862 nan 8.230 nan 0.000 0.438 184 S N -1.371 114.321 115.700 -0.014 0.000 2.442 184 S HA -0.160 4.293 4.470 -0.027 0.000 0.236 184 S C 1.994 176.603 174.600 0.015 0.000 1.007 184 S CA 0.384 58.584 58.200 0.001 0.000 0.965 184 S CB -0.635 62.557 63.200 -0.014 0.000 0.773 184 S HN 0.465 nan 8.310 nan 0.000 0.504 185 R N 1.018 121.515 120.500 -0.006 0.000 2.249 185 R HA 0.108 4.432 4.340 -0.027 0.000 0.230 185 R C 2.023 178.340 176.300 0.029 0.000 1.121 185 R CA 0.719 56.819 56.100 -0.001 0.000 0.997 185 R CB -0.931 29.346 30.300 -0.040 0.000 0.867 185 R HN 0.503 nan 8.270 nan 0.000 0.465 186 L N -0.083 121.155 121.223 0.025 0.000 2.131 186 L HA -0.199 4.125 4.340 -0.027 0.000 0.210 186 L C 2.669 179.573 176.870 0.056 0.000 1.092 186 L CA 1.143 55.996 54.840 0.022 0.000 0.759 186 L CB -0.706 41.351 42.059 -0.004 0.000 0.903 186 L HN 0.293 nan 8.230 nan 0.000 0.435 187 H N 0.616 119.683 119.070 -0.005 0.000 2.460 187 H HA -0.188 4.359 4.556 -0.016 0.000 0.297 187 H C 1.018 176.353 175.328 0.012 0.000 1.103 187 H CA 1.658 57.712 56.048 0.011 0.000 1.292 187 H CB 0.181 29.951 29.762 0.014 0.000 1.376 187 H HN 0.405 nan 8.280 nan 0.000 0.531 188 D N 0.494 121.009 120.400 0.191 0.000 2.369 188 D HA 0.027 4.651 4.640 -0.027 0.000 0.211 188 D C 0.025 176.361 176.300 0.059 0.000 1.077 188 D CA 0.046 54.129 54.000 0.137 0.000 0.842 188 D CB 0.549 41.426 40.800 0.127 0.000 0.947 188 D HN 0.297 nan 8.370 nan 0.000 0.509 189 E N 1.306 121.531 120.200 0.042 0.000 2.259 189 E HA 0.205 4.539 4.350 -0.027 0.000 0.281 189 E C 0.028 176.637 176.600 0.015 0.000 1.027 189 E CA -0.134 56.291 56.400 0.042 0.000 0.838 189 E CB 1.603 31.327 29.700 0.040 0.000 1.066 189 E HN -0.048 nan 8.360 nan 0.000 0.401 190 K N 3.544 123.959 120.400 0.025 0.000 2.267 190 K HA 0.327 4.631 4.320 -0.027 0.000 0.282 190 K C -0.134 176.474 176.600 0.013 0.000 1.078 190 K CA -0.268 56.024 56.287 0.009 0.000 0.903 190 K CB 0.586 33.091 32.500 0.008 0.000 1.111 190 K HN 0.260 nan 8.250 nan 0.000 0.475 191 L N 2.406 123.627 121.223 -0.004 0.000 2.375 191 L HA 0.486 4.809 4.340 -0.027 0.000 0.268 191 L C -0.168 176.692 176.870 -0.017 0.000 1.058 191 L CA -1.232 53.601 54.840 -0.012 0.000 0.803 191 L CB 1.470 43.515 42.059 -0.024 0.000 1.212 191 L HN 0.182 nan 8.230 nan 0.000 0.451 192 V N 3.658 123.556 119.914 -0.027 0.000 2.376 192 V HA 0.459 4.563 4.120 -0.027 0.000 0.287 192 V C -0.058 176.004 176.094 -0.053 0.000 1.015 192 V CA -0.231 62.048 62.300 -0.034 0.000 0.834 192 V CB 1.519 33.322 31.823 -0.034 0.000 1.001 192 V HN 0.490 nan 8.190 nan 0.000 0.428 193 L N 4.510 125.700 121.223 -0.054 0.000 2.301 193 L HA 0.619 4.943 4.340 -0.027 0.000 0.264 193 L C -0.279 176.530 176.870 -0.101 0.000 1.016 193 L CA -0.896 53.901 54.840 -0.072 0.000 0.821 193 L CB 2.230 44.261 42.059 -0.046 0.000 1.346 193 L HN 0.371 nan 8.230 nan 0.000 0.429 194 L N 0.656 121.785 121.223 -0.157 0.000 2.452 194 L HA 0.169 4.492 4.340 -0.027 0.000 0.267 194 L C 0.712 177.533 176.870 -0.081 0.000 1.188 194 L CA 0.006 54.685 54.840 -0.268 0.000 0.821 194 L CB 1.247 42.998 42.059 -0.514 0.000 1.102 194 L HN 0.769 nan 8.230 nan 0.000 0.470 195 S N 1.204 116.913 115.700 0.014 0.000 2.614 195 S HA 0.272 4.725 4.470 -0.027 0.000 0.265 195 S C 1.127 175.851 174.600 0.208 0.000 1.303 195 S CA -0.241 58.035 58.200 0.126 0.000 1.000 195 S CB 1.418 64.711 63.200 0.155 0.000 0.935 195 S HN 0.709 nan 8.310 nan 0.000 0.551 196 A N 0.888 123.789 122.820 0.136 0.000 2.042 196 A HA -0.164 4.139 4.320 -0.027 0.000 0.222 196 A C 1.927 179.593 177.584 0.136 0.000 1.167 196 A CA 2.109 54.216 52.037 0.117 0.000 0.649 196 A CB -1.265 17.778 19.000 0.071 0.000 0.809 196 A HN 0.917 nan 8.150 nan 0.000 0.457 197 E N -0.549 119.743 120.200 0.154 0.000 2.114 197 E HA -0.144 4.190 4.350 -0.027 0.000 0.199 197 E C 0.014 176.606 176.600 -0.014 0.000 1.008 197 E CA 0.871 57.298 56.400 0.045 0.000 0.810 197 E CB -0.442 29.256 29.700 -0.004 0.000 0.739 197 E HN 0.653 nan 8.360 nan 0.000 0.456 198 F N -0.323 119.647 119.950 0.033 0.000 2.443 198 F HA 0.245 4.762 4.527 -0.017 0.000 0.353 198 F C 1.463 177.286 175.800 0.040 0.000 1.101 198 F CA -0.071 57.953 58.000 0.041 0.000 1.226 198 F CB 0.772 39.794 39.000 0.036 0.000 1.140 198 F HN -0.083 nan 8.300 nan 0.000 0.557 199 A N 2.119 125.056 122.820 0.194 0.000 1.933 199 A HA -0.147 4.156 4.320 -0.027 0.000 0.218 199 A C 2.176 179.827 177.584 0.111 0.000 1.175 199 A CA 2.177 54.294 52.037 0.133 0.000 0.628 199 A CB -1.095 17.986 19.000 0.135 0.000 0.814 199 A HN 0.810 nan 8.150 nan 0.000 0.444 200 T N -0.392 114.243 114.554 0.134 0.000 2.684 200 T HA -0.179 4.155 4.350 -0.027 0.000 0.267 200 T C 2.119 176.853 174.700 0.057 0.000 1.036 200 T CA 1.801 63.930 62.100 0.048 0.000 1.148 200 T CB -0.248 68.641 68.868 0.036 0.000 0.863 200 T HN 0.520 nan 8.240 nan 0.000 0.436 201 R N 1.563 122.121 120.500 0.096 0.000 2.096 201 R HA -0.036 4.287 4.340 -0.027 0.000 0.235 201 R C 2.165 178.512 176.300 0.078 0.000 1.127 201 R CA 1.890 58.033 56.100 0.072 0.000 0.968 201 R CB -0.686 29.669 30.300 0.091 0.000 0.861 201 R HN 0.575 nan 8.270 nan 0.000 0.440 202 E N -0.065 120.190 120.200 0.092 0.000 2.051 202 E HA -0.248 4.085 4.350 -0.027 0.000 0.192 202 E C 1.902 178.564 176.600 0.102 0.000 0.991 202 E CA 1.540 57.987 56.400 0.079 0.000 0.799 202 E CB -0.015 29.724 29.700 0.064 0.000 0.748 202 E HN 0.536 nan 8.360 nan 0.000 0.449 203 Q N 0.286 120.156 119.800 0.117 0.000 2.050 203 Q HA -0.157 4.167 4.340 -0.027 0.000 0.202 203 Q C 2.333 178.492 176.000 0.265 0.000 0.980 203 Q CA 1.691 57.627 55.803 0.222 0.000 0.840 203 Q CB -0.139 28.683 28.738 0.141 0.000 0.898 203 Q HN 0.387 nan 8.270 nan 0.000 0.424 204 I N 1.239 121.887 120.570 0.131 0.000 2.091 204 I HA -0.352 3.802 4.170 -0.027 0.000 0.239 204 I C 1.773 177.936 176.117 0.075 0.000 1.061 204 I CA 1.392 62.743 61.300 0.086 0.000 1.317 204 I CB -0.412 37.603 38.000 0.026 0.000 1.031 204 I HN 0.269 nan 8.210 nan 0.000 0.401 205 D N -0.499 119.938 120.400 0.062 0.000 2.123 205 D HA -0.262 4.362 4.640 -0.027 0.000 0.196 205 D C 1.952 178.263 176.300 0.018 0.000 0.992 205 D CA 1.527 55.547 54.000 0.033 0.000 0.833 205 D CB -0.512 40.315 40.800 0.044 0.000 0.954 205 D HN 0.547 nan 8.370 nan 0.000 0.455 206 H N -0.154 118.881 119.070 -0.058 0.000 2.270 206 H HA -0.156 4.381 4.556 -0.031 0.000 0.299 206 H C 1.871 177.031 175.328 -0.281 0.000 1.077 206 H CA 1.414 57.348 56.048 -0.190 0.000 1.294 206 H CB -0.127 29.465 29.762 -0.283 0.000 1.371 206 H HN 0.187 nan 8.280 nan 0.000 0.491 207 Y N -0.050 120.109 120.300 -0.236 0.000 2.373 207 Y HA -0.140 4.385 4.550 -0.042 0.000 0.293 207 Y C 3.201 178.971 175.900 -0.217 0.000 1.129 207 Y CA 0.660 58.589 58.100 -0.285 0.000 1.226 207 Y CB -0.471 37.910 38.460 -0.133 0.000 1.000 207 Y HN 0.277 nan 8.280 nan 0.000 0.549 208 C N -0.102 119.162 119.300 -0.061 0.000 2.442 208 C HA -0.211 4.233 4.460 -0.027 0.000 0.279 208 C C 2.782 177.626 174.990 -0.243 0.000 1.237 208 C CA 1.615 60.557 59.018 -0.128 0.000 1.722 208 C CB -0.799 26.866 27.740 -0.124 0.000 2.056 208 C HN 0.608 nan 8.230 nan 0.000 0.469 209 E N 0.767 120.812 120.200 -0.257 0.000 2.085 209 E HA -0.287 4.046 4.350 -0.027 0.000 0.194 209 E C 2.191 178.673 176.600 -0.197 0.000 0.994 209 E CA 1.434 57.682 56.400 -0.254 0.000 0.801 209 E CB -0.221 29.413 29.700 -0.110 0.000 0.743 209 E HN 0.567 nan 8.360 nan 0.000 0.453 210 K N -0.206 120.039 120.400 -0.258 0.000 2.152 210 K HA -0.134 4.169 4.320 -0.027 0.000 0.206 210 K C 1.585 178.111 176.600 -0.123 0.000 1.048 210 K CA 1.301 57.449 56.287 -0.231 0.000 0.933 210 K CB -0.103 32.158 32.500 -0.398 0.000 0.721 210 K HN 0.160 nan 8.250 nan 0.000 0.447 211 A N -0.166 122.586 122.820 -0.114 0.000 2.275 211 A HA 0.259 4.563 4.320 -0.027 0.000 0.212 211 A C 1.147 178.692 177.584 -0.065 0.000 1.201 211 A CA 0.606 52.604 52.037 -0.066 0.000 0.843 211 A CB -0.076 18.895 19.000 -0.047 0.000 0.873 211 A HN 0.513 nan 8.150 nan 0.000 0.492 212 G N -0.848 107.893 108.800 -0.098 0.000 2.143 212 G HA2 -0.208 3.736 3.960 -0.027 0.000 0.248 212 G HA3 -0.208 3.736 3.960 -0.027 0.000 0.248 212 G C -0.038 174.796 174.900 -0.110 0.000 0.991 212 G CA 0.392 45.470 45.100 -0.036 0.000 0.689 212 G HN 0.453 nan 8.290 nan 0.000 0.522 213 L N 0.873 121.920 121.223 -0.293 0.000 2.282 213 L HA 0.505 4.829 4.340 -0.027 0.000 0.288 213 L C 0.265 176.829 176.870 -0.510 0.000 1.033 213 L CA -0.887 53.813 54.840 -0.233 0.000 0.807 213 L CB 1.166 43.156 42.059 -0.115 0.000 1.209 213 L HN 0.189 nan 8.230 nan 0.000 0.423 214 H N 3.070 122.131 119.070 -0.015 0.000 2.439 214 H HA 0.236 4.777 4.556 -0.025 0.000 0.230 214 H C -2.160 173.110 175.328 -0.097 0.000 1.420 214 H CA -1.412 54.608 56.048 -0.046 0.000 1.305 214 H CB 0.313 30.052 29.762 -0.039 0.000 1.667 214 H HN 0.467 nan 8.280 nan 0.000 0.515 215 P HA -0.017 nan 4.420 nan 0.000 0.270 215 P C 0.034 177.306 177.300 -0.047 0.000 1.223 215 P CA -0.190 62.871 63.100 -0.065 0.000 0.785 215 P CB 1.648 33.321 31.700 -0.045 0.000 0.923 216 Q N 1.036 120.799 119.800 -0.062 0.000 2.294 216 Q HA 0.284 4.607 4.340 -0.027 0.000 0.257 216 Q C -1.075 174.910 176.000 -0.025 0.000 0.955 216 Q CA -0.575 55.203 55.803 -0.041 0.000 0.936 216 Q CB 0.687 29.395 28.738 -0.049 0.000 1.188 216 Q HN 0.215 nan 8.270 nan 0.000 0.420 217 V N 6.600 126.504 119.914 -0.016 0.000 2.320 217 V HA 0.043 4.147 4.120 -0.027 0.000 0.265 217 V C 1.033 177.121 176.094 -0.010 0.000 1.048 217 V CA -0.130 62.162 62.300 -0.013 0.000 0.865 217 V CB 0.791 32.609 31.823 -0.009 0.000 1.043 217 V HN 0.839 nan 8.190 nan 0.000 0.474 218 V N 3.729 123.637 119.914 -0.010 0.000 2.788 218 V HA 0.333 4.436 4.120 -0.027 0.000 0.251 218 V C 0.632 176.722 176.094 -0.005 0.000 1.068 218 V CA 0.996 63.293 62.300 -0.007 0.000 1.090 218 V CB -0.265 31.555 31.823 -0.004 0.000 0.710 218 V HN 0.555 nan 8.190 nan 0.000 0.467 219 I N 0.265 120.830 120.570 -0.008 0.000 2.656 219 I HA 0.587 4.741 4.170 -0.027 0.000 0.292 219 I C -0.985 175.122 176.117 -0.016 0.000 1.144 219 I CA -0.520 60.775 61.300 -0.010 0.000 1.038 219 I CB 2.489 40.483 38.000 -0.010 0.000 1.244 219 I HN 0.155 nan 8.210 nan 0.000 0.420 220 E N 3.894 124.087 120.200 -0.013 0.000 2.256 220 E HA 0.861 5.194 4.350 -0.027 0.000 0.267 220 E C -1.091 175.498 176.600 -0.018 0.000 0.892 220 E CA -0.991 55.399 56.400 -0.017 0.000 0.775 220 E CB 3.079 32.779 29.700 -0.001 0.000 1.207 220 E HN 0.693 nan 8.360 nan 0.000 0.420 221 A N 1.879 124.677 122.820 -0.037 0.000 2.606 221 A HA 0.378 4.682 4.320 -0.027 0.000 0.293 221 A C -0.794 176.762 177.584 -0.047 0.000 1.082 221 A CA -0.915 51.102 52.037 -0.033 0.000 0.685 221 A CB 1.110 20.079 19.000 -0.051 0.000 1.284 221 A HN 0.717 nan 8.150 nan 0.000 0.408 222 N N 0.240 118.957 118.700 0.027 0.000 2.380 222 N HA 0.174 4.898 4.740 -0.027 0.000 0.255 222 N C -0.483 175.111 175.510 0.139 0.000 1.158 222 N CA 0.469 53.621 53.050 0.169 0.000 0.878 222 N CB 0.886 39.541 38.487 0.279 0.000 1.138 222 N HN 0.707 nan 8.380 nan 0.000 0.509 223 S N -0.189 115.467 115.700 -0.073 0.000 2.614 223 S HA 0.420 4.873 4.470 -0.027 0.000 0.275 223 S C 0.501 175.022 174.600 -0.131 0.000 1.161 223 S CA -0.680 57.499 58.200 -0.035 0.000 0.969 223 S CB 0.591 63.809 63.200 0.031 0.000 1.059 223 S HN -0.084 nan 8.310 nan 0.000 0.482 224 I N 4.396 124.894 120.570 -0.121 0.000 2.226 224 I HA -0.106 4.048 4.170 -0.027 0.000 0.245 224 I C 2.827 178.905 176.117 -0.065 0.000 1.100 224 I CA 2.174 63.407 61.300 -0.111 0.000 1.374 224 I CB -0.712 37.262 38.000 -0.042 0.000 1.057 224 I HN 0.903 nan 8.210 nan 0.000 0.413 225 S N 0.724 116.411 115.700 -0.021 0.000 2.399 225 S HA -0.156 4.298 4.470 -0.027 0.000 0.231 225 S C 2.236 176.810 174.600 -0.042 0.000 1.022 225 S CA 0.905 59.092 58.200 -0.022 0.000 0.983 225 S CB -0.856 62.355 63.200 0.019 0.000 0.803 225 S HN 0.379 nan 8.310 nan 0.000 0.480 226 A N 1.591 124.389 122.820 -0.036 0.000 1.898 226 A HA 0.087 4.391 4.320 -0.027 0.000 0.216 226 A C 2.436 179.988 177.584 -0.053 0.000 1.181 226 A CA 1.574 53.590 52.037 -0.035 0.000 0.620 226 A CB -1.164 17.821 19.000 -0.026 0.000 0.819 226 A HN 0.448 nan 8.150 nan 0.000 0.442 227 V N 0.381 120.249 119.914 -0.077 0.000 2.287 227 V HA -0.285 3.819 4.120 -0.027 0.000 0.248 227 V C 2.591 178.634 176.094 -0.085 0.000 1.053 227 V CA 2.084 64.333 62.300 -0.084 0.000 1.027 227 V CB -0.822 30.933 31.823 -0.114 0.000 0.646 227 V HN 0.579 nan 8.190 nan 0.000 0.447 228 L N -0.248 120.910 121.223 -0.109 0.000 2.083 228 L HA -0.205 4.119 4.340 -0.027 0.000 0.209 228 L C 2.629 179.431 176.870 -0.113 0.000 1.083 228 L CA 1.871 56.620 54.840 -0.151 0.000 0.752 228 L CB -0.624 41.279 42.059 -0.260 0.000 0.899 228 L HN 0.391 nan 8.230 nan 0.000 0.433 229 E N 0.934 121.086 120.200 -0.080 0.000 2.051 229 E HA -0.198 4.136 4.350 -0.027 0.000 0.192 229 E C 2.213 178.800 176.600 -0.022 0.000 0.991 229 E CA 1.351 57.725 56.400 -0.043 0.000 0.799 229 E CB -0.292 29.393 29.700 -0.025 0.000 0.748 229 E HN 0.337 nan 8.360 nan 0.000 0.449 230 L N 0.144 121.352 121.223 -0.024 0.000 2.042 230 L HA -0.173 4.151 4.340 -0.027 0.000 0.210 230 L C 2.546 179.418 176.870 0.004 0.000 1.076 230 L CA 1.178 56.013 54.840 -0.008 0.000 0.749 230 L CB -0.367 41.683 42.059 -0.015 0.000 0.893 230 L HN 0.252 nan 8.230 nan 0.000 0.432 231 I N -0.667 119.894 120.570 -0.015 0.000 2.394 231 I HA -0.257 3.896 4.170 -0.027 0.000 0.251 231 I C 2.613 178.742 176.117 0.020 0.000 1.136 231 I CA 1.057 62.352 61.300 -0.007 0.000 1.425 231 I CB -0.212 37.760 38.000 -0.047 0.000 1.079 231 I HN 0.237 nan 8.210 nan 0.000 0.425 232 R N 0.531 121.044 120.500 0.022 0.000 2.092 232 R HA -0.078 4.245 4.340 -0.027 0.000 0.231 232 R C 1.985 178.389 176.300 0.173 0.000 1.119 232 R CA 0.995 57.142 56.100 0.078 0.000 0.970 232 R CB -0.192 30.133 30.300 0.042 0.000 0.864 232 R HN 0.324 nan 8.270 nan 0.000 0.440 233 R N 0.322 120.887 120.500 0.107 0.000 2.317 233 R HA 0.052 4.375 4.340 -0.027 0.000 0.208 233 R C 0.488 176.855 176.300 0.112 0.000 0.914 233 R CA 0.654 56.807 56.100 0.090 0.000 1.060 233 R CB 0.571 30.894 30.300 0.039 0.000 1.015 233 R HN 0.255 nan 8.270 nan 0.000 0.498 234 T N -4.609 110.046 114.554 0.168 0.000 2.693 234 T HA 0.313 4.646 4.350 -0.027 0.000 0.278 234 T C 0.426 175.278 174.700 0.253 0.000 0.994 234 T CA -0.760 61.437 62.100 0.161 0.000 1.033 234 T CB 1.870 70.785 68.868 0.079 0.000 1.342 234 T HN -0.237 nan 8.240 nan 0.000 0.538 235 S N 0.168 115.952 115.700 0.141 0.000 2.588 235 S HA 0.406 4.860 4.470 -0.027 0.000 0.245 235 S C 0.295 174.926 174.600 0.051 0.000 1.021 235 S CA -0.606 57.624 58.200 0.050 0.000 1.006 235 S CB -0.764 62.424 63.200 -0.021 0.000 0.830 235 S HN 0.434 nan 8.310 nan 0.000 0.468 236 L N 1.428 122.713 121.223 0.104 0.000 2.469 236 L HA 0.616 4.940 4.340 -0.027 0.000 0.253 236 L C 0.688 177.641 176.870 0.139 0.000 1.143 236 L CA -0.522 54.382 54.840 0.106 0.000 0.804 236 L CB 0.872 42.960 42.059 0.047 0.000 1.214 236 L HN 0.238 nan 8.230 nan 0.000 0.476 237 S N -1.528 114.211 115.700 0.065 0.000 2.697 237 S HA 0.759 5.213 4.470 -0.027 0.000 0.289 237 S C -0.688 173.880 174.600 -0.053 0.000 1.149 237 S CA -0.638 57.537 58.200 -0.041 0.000 0.850 237 S CB 2.297 65.423 63.200 -0.123 0.000 1.151 237 S HN 0.655 nan 8.310 nan 0.000 0.491 238 T N -0.063 114.440 114.554 -0.085 0.000 2.816 238 T HA 0.613 4.947 4.350 -0.027 0.000 0.299 238 T C -1.960 172.688 174.700 -0.087 0.000 1.230 238 T CA -0.782 61.271 62.100 -0.078 0.000 1.007 238 T CB 1.053 69.871 68.868 -0.083 0.000 1.289 238 T HN 0.659 nan 8.240 nan 0.000 0.508 239 L N 3.309 124.484 121.223 -0.079 0.000 2.298 239 L HA 0.738 5.061 4.340 -0.027 0.000 0.284 239 L C -0.787 176.032 176.870 -0.085 0.000 1.013 239 L CA -0.565 54.226 54.840 -0.080 0.000 0.824 239 L CB 1.169 43.188 42.059 -0.066 0.000 1.221 239 L HN 0.437 nan 8.230 nan 0.000 0.418 240 L N 3.847 125.015 121.223 -0.092 0.000 2.568 240 L HA 0.559 4.883 4.340 -0.027 0.000 0.257 240 L C -2.510 174.294 176.870 -0.109 0.000 1.024 240 L CA -1.894 52.890 54.840 -0.093 0.000 0.854 240 L CB 3.188 45.196 42.059 -0.086 0.000 1.460 240 L HN 0.323 nan 8.230 nan 0.000 0.409 241 P HA 0.012 nan 4.420 nan 0.000 0.268 241 P C 0.067 177.251 177.300 -0.194 0.000 1.205 241 P CA 0.001 63.002 63.100 -0.165 0.000 0.771 241 P CB 1.076 32.660 31.700 -0.193 0.000 0.858 242 A N 4.191 126.908 122.820 -0.172 0.000 1.908 242 A HA -0.191 4.112 4.320 -0.027 0.000 0.218 242 A C 2.290 179.761 177.584 -0.188 0.000 1.181 242 A CA 2.307 54.256 52.037 -0.147 0.000 0.627 242 A CB -1.609 17.327 19.000 -0.107 0.000 0.818 242 A HN 0.581 nan 8.150 nan 0.000 0.445 243 A N 0.117 122.742 122.820 -0.324 0.000 1.927 243 A HA -0.221 4.083 4.320 -0.027 0.000 0.220 243 A C 2.068 179.464 177.584 -0.313 0.000 1.185 243 A CA 1.762 53.548 52.037 -0.419 0.000 0.639 243 A CB -0.749 17.675 19.000 -0.959 0.000 0.820 243 A HN 0.554 nan 8.150 nan 0.000 0.451 244 I N -0.543 119.839 120.570 -0.314 0.000 2.399 244 I HA -0.329 3.825 4.170 -0.027 0.000 0.254 244 I C 2.796 178.988 176.117 0.125 0.000 1.146 244 I CA 1.044 62.336 61.300 -0.014 0.000 1.412 244 I CB -0.253 37.760 38.000 0.022 0.000 1.076 244 I HN 0.412 nan 8.210 nan 0.000 0.432 245 A N 0.437 123.278 122.820 0.035 0.000 2.016 245 A HA -0.155 4.148 4.320 -0.027 0.000 0.217 245 A C 2.341 179.963 177.584 0.063 0.000 1.162 245 A CA 1.702 53.785 52.037 0.077 0.000 0.662 245 A CB -0.894 18.108 19.000 0.003 0.000 0.812 245 A HN 0.505 nan 8.150 nan 0.000 0.450 246 T N -2.763 111.797 114.554 0.011 0.000 3.051 246 T HA -0.079 4.255 4.350 -0.027 0.000 0.269 246 T C 1.380 176.064 174.700 -0.027 0.000 1.127 246 T CA 1.204 63.304 62.100 0.000 0.000 1.107 246 T CB -0.190 68.678 68.868 0.000 0.000 0.898 246 T HN 0.406 nan 8.240 nan 0.000 0.517 247 Q N 0.534 120.284 119.800 -0.084 0.000 2.408 247 Q HA 0.152 4.476 4.340 -0.027 0.000 0.205 247 Q C 0.047 175.708 176.000 -0.566 0.000 0.919 247 Q CA 0.574 56.193 55.803 -0.307 0.000 0.932 247 Q CB 0.231 28.734 28.738 -0.391 0.000 1.058 247 Q HN 0.767 nan 8.270 nan 0.000 0.517 248 H N 0.255 119.341 119.070 0.026 0.000 2.667 248 H HA 0.194 4.736 4.556 -0.025 0.000 0.353 248 H C 0.052 175.390 175.328 0.017 0.000 1.072 248 H CA -0.563 55.498 56.048 0.022 0.000 1.214 248 H CB 1.843 31.616 29.762 0.019 0.000 1.600 248 H HN -0.072 nan 8.280 nan 0.000 0.527 249 D N 2.801 123.268 120.400 0.111 0.000 2.084 249 D HA -0.107 4.517 4.640 -0.027 0.000 0.194 249 D C 2.103 178.448 176.300 0.076 0.000 0.990 249 D CA 1.352 55.395 54.000 0.072 0.000 0.826 249 D CB -0.342 40.492 40.800 0.056 0.000 0.971 249 D HN 0.831 nan 8.370 nan 0.000 0.453 250 G N 0.190 109.043 108.800 0.087 0.000 2.653 250 G HA2 0.014 3.957 3.960 -0.027 0.000 0.212 250 G HA3 0.014 3.957 3.960 -0.027 0.000 0.212 250 G C 0.727 175.659 174.900 0.053 0.000 1.138 250 G CA 0.186 45.332 45.100 0.076 0.000 0.782 250 G HN 0.145 nan 8.290 nan 0.000 0.535 251 L N -0.517 120.742 121.223 0.061 0.000 2.334 251 L HA 0.604 4.927 4.340 -0.027 0.000 0.273 251 L C -0.144 176.736 176.870 0.017 0.000 1.013 251 L CA -0.880 53.975 54.840 0.025 0.000 0.816 251 L CB 2.321 44.398 42.059 0.029 0.000 1.278 251 L HN -0.061 nan 8.230 nan 0.000 0.431 252 K N 1.544 121.931 120.400 -0.022 0.000 2.464 252 K HA 0.741 5.044 4.320 -0.027 0.000 0.253 252 K C -1.440 175.127 176.600 -0.055 0.000 0.933 252 K CA -0.556 55.714 56.287 -0.028 0.000 0.801 252 K CB 2.284 34.768 32.500 -0.026 0.000 1.271 252 K HN 0.651 nan 8.250 nan 0.000 0.430 253 A N 5.054 127.845 122.820 -0.048 0.000 2.249 253 A HA 0.493 4.796 4.320 -0.027 0.000 0.314 253 A C -0.624 176.925 177.584 -0.058 0.000 1.290 253 A CA -0.779 51.220 52.037 -0.064 0.000 0.893 253 A CB 0.204 19.166 19.000 -0.063 0.000 1.165 253 A HN 0.541 nan 8.150 nan 0.000 0.530 254 I N 2.484 123.009 120.570 -0.075 0.000 2.331 254 I HA 0.229 4.383 4.170 -0.027 0.000 0.292 254 I C 0.632 176.715 176.117 -0.058 0.000 0.998 254 I CA -0.062 61.203 61.300 -0.058 0.000 1.267 254 I CB 0.943 38.897 38.000 -0.077 0.000 1.386 254 I HN 0.538 nan 8.210 nan 0.000 0.476 255 S N 6.921 122.598 115.700 -0.039 0.000 2.572 255 S HA 0.469 4.923 4.470 -0.027 0.000 0.279 255 S C 0.090 174.663 174.600 -0.044 0.000 1.341 255 S CA -0.504 57.671 58.200 -0.041 0.000 1.043 255 S CB 0.774 63.958 63.200 -0.027 0.000 0.887 255 S HN 0.342 nan 8.310 nan 0.000 0.516 256 L N 1.986 123.179 121.223 -0.050 0.000 2.296 256 L HA 0.684 5.007 4.340 -0.027 0.000 0.286 256 L C -0.022 176.823 176.870 -0.041 0.000 1.023 256 L CA -0.710 54.100 54.840 -0.050 0.000 0.812 256 L CB 1.297 43.321 42.059 -0.058 0.000 1.223 256 L HN 0.690 nan 8.230 nan 0.000 0.421 257 A N 5.511 128.310 122.820 -0.034 0.000 2.310 257 A HA 0.767 5.070 4.320 -0.027 0.000 0.304 257 A C -2.434 175.135 177.584 -0.025 0.000 1.231 257 A CA -1.357 50.664 52.037 -0.027 0.000 0.799 257 A CB 0.707 19.696 19.000 -0.019 0.000 1.162 257 A HN 0.432 nan 8.150 nan 0.000 0.486 258 P HA 0.347 nan 4.420 nan 0.000 0.275 258 P C -2.802 174.475 177.300 -0.039 0.000 1.266 258 P CA -1.398 61.686 63.100 -0.027 0.000 0.793 258 P CB 0.102 31.789 31.700 -0.022 0.000 1.074 259 P HA 0.053 nan 4.420 nan 0.000 0.271 259 P C 0.578 177.829 177.300 -0.082 0.000 1.218 259 P CA -0.197 62.863 63.100 -0.068 0.000 0.780 259 P CB 0.857 32.512 31.700 -0.075 0.000 0.901 260 L N 3.070 124.234 121.223 -0.099 0.000 2.130 260 L HA 0.268 4.591 4.340 -0.027 0.000 0.200 260 L C 0.510 177.242 176.870 -0.229 0.000 1.075 260 L CA 1.475 56.253 54.840 -0.104 0.000 0.768 260 L CB -0.232 41.781 42.059 -0.076 0.000 0.933 260 L HN 0.340 nan 8.230 nan 0.000 0.451 261 L N -0.276 120.790 121.223 -0.262 0.000 2.455 261 L HA 0.503 4.827 4.340 -0.027 0.000 0.264 261 L C -1.601 175.100 176.870 -0.282 0.000 0.968 261 L CA -0.221 54.371 54.840 -0.414 0.000 0.827 261 L CB 2.007 43.832 42.059 -0.390 0.000 1.317 261 L HN 0.128 nan 8.230 nan 0.000 0.407 262 E N 4.882 124.912 120.200 -0.284 0.000 2.241 262 E HA 0.514 4.848 4.350 -0.027 0.000 0.263 262 E C -1.272 175.235 176.600 -0.156 0.000 0.882 262 E CA -0.815 55.482 56.400 -0.172 0.000 0.769 262 E CB 1.890 31.520 29.700 -0.116 0.000 1.185 262 E HN 0.535 nan 8.360 nan 0.000 0.415 263 R N 1.173 121.597 120.500 -0.127 0.000 2.832 263 R HA 0.596 4.919 4.340 -0.027 0.000 0.271 263 R C -0.634 175.735 176.300 0.115 0.000 0.996 263 R CA -0.884 55.166 56.100 -0.083 0.000 0.977 263 R CB 1.202 31.272 30.300 -0.383 0.000 1.168 263 R HN 0.168 nan 8.270 nan 0.000 0.482 264 T N 1.210 115.887 114.554 0.205 0.000 2.743 264 T HA 0.412 4.745 4.350 -0.027 0.000 0.292 264 T C -0.038 174.864 174.700 0.338 0.000 0.972 264 T CA -0.382 61.849 62.100 0.218 0.000 0.967 264 T CB 1.175 70.113 68.868 0.117 0.000 0.926 264 T HN 0.666 nan 8.240 nan 0.000 0.459 265 A N 3.258 126.244 122.820 0.277 0.000 2.425 265 A HA 0.652 4.956 4.320 -0.027 0.000 0.249 265 A C 0.025 177.554 177.584 -0.091 0.000 1.084 265 A CA -0.419 51.667 52.037 0.082 0.000 0.781 265 A CB 0.455 19.505 19.000 0.084 0.000 1.019 265 A HN 0.716 nan 8.150 nan 0.000 0.490 266 V N 3.628 123.403 119.914 -0.232 0.000 2.971 266 V HA 0.536 4.640 4.120 -0.027 0.000 0.309 266 V C -0.918 175.028 176.094 -0.247 0.000 1.130 266 V CA -0.784 61.407 62.300 -0.181 0.000 0.964 266 V CB 1.971 33.740 31.823 -0.088 0.000 1.029 266 V HN 0.823 nan 8.190 nan 0.000 0.427 267 L N 6.051 127.175 121.223 -0.166 0.000 2.292 267 L HA 0.554 4.878 4.340 -0.027 0.000 0.284 267 L C -0.600 176.220 176.870 -0.083 0.000 1.065 267 L CA -0.350 54.413 54.840 -0.129 0.000 0.806 267 L CB 1.325 43.344 42.059 -0.067 0.000 1.175 267 L HN 0.453 nan 8.230 nan 0.000 0.431 268 L N 4.570 125.747 121.223 -0.076 0.000 2.346 268 L HA 0.731 5.054 4.340 -0.027 0.000 0.274 268 L C -0.300 176.548 176.870 -0.036 0.000 1.007 268 L CA -0.741 54.066 54.840 -0.056 0.000 0.818 268 L CB 1.941 43.960 42.059 -0.067 0.000 1.284 268 L HN 0.694 nan 8.230 nan 0.000 0.424 269 R N 1.513 121.994 120.500 -0.031 0.000 2.663 269 R HA 0.477 4.801 4.340 -0.027 0.000 0.267 269 R C -1.399 174.876 176.300 -0.043 0.000 1.038 269 R CA -1.010 55.071 56.100 -0.031 0.000 0.886 269 R CB 1.765 32.060 30.300 -0.010 0.000 1.249 269 R HN 0.528 nan 8.270 nan 0.000 0.463 270 R N 2.411 122.874 120.500 -0.063 0.000 2.389 270 R HA 0.176 4.499 4.340 -0.027 0.000 0.295 270 R C -0.392 175.842 176.300 -0.111 0.000 1.075 270 R CA -0.153 55.897 56.100 -0.084 0.000 1.005 270 R CB 0.872 31.110 30.300 -0.103 0.000 0.987 270 R HN 0.555 nan 8.270 nan 0.000 0.452 271 K N 2.128 122.468 120.400 -0.100 0.000 2.149 271 K HA 0.022 4.325 4.320 -0.027 0.000 0.245 271 K C 0.403 176.859 176.600 -0.240 0.000 1.024 271 K CA -0.309 55.911 56.287 -0.113 0.000 0.899 271 K CB 0.366 32.832 32.500 -0.057 0.000 1.038 271 K HN 0.655 nan 8.250 nan 0.000 0.496 272 N N 0.273 118.779 118.700 -0.323 0.000 2.710 272 N HA -0.194 4.530 4.740 -0.027 0.000 0.249 272 N C -1.119 173.821 175.510 -0.950 0.000 1.059 272 N CA 1.032 53.731 53.050 -0.585 0.000 0.720 272 N CB -0.923 37.401 38.487 -0.271 0.000 0.983 272 N HN 0.437 nan 8.380 nan 0.000 0.544 273 S N -0.605 114.472 115.700 -1.038 0.000 2.614 273 S HA 0.537 4.991 4.470 -0.027 0.000 0.288 273 S C -0.917 173.290 174.600 -0.654 0.000 1.137 273 S CA -0.796 56.910 58.200 -0.824 0.000 0.992 273 S CB 0.754 63.735 63.200 -0.366 0.000 1.026 273 S HN 0.298 nan 8.310 nan 0.000 0.486 274 W N 4.442 125.733 121.300 -0.014 0.000 2.335 274 W HA 0.392 5.035 4.660 -0.027 0.000 0.306 274 W C 0.449 176.955 176.519 -0.022 0.000 1.216 274 W CA -1.073 56.263 57.345 -0.015 0.000 1.237 274 W CB 0.688 30.141 29.460 -0.012 0.000 1.243 274 W HN 0.585 nan 8.180 nan 0.000 0.493 275 Q N 0.985 120.931 119.800 0.243 0.000 2.354 275 Q HA 0.384 4.707 4.340 -0.027 0.000 0.244 275 Q C 0.388 176.435 176.000 0.078 0.000 0.969 275 Q CA -0.702 55.165 55.803 0.107 0.000 0.885 275 Q CB 0.150 28.933 28.738 0.076 0.000 1.241 275 Q HN 0.452 nan 8.270 nan 0.000 0.461 276 T N -2.310 112.262 114.554 0.031 0.000 2.788 276 T HA 0.505 4.838 4.350 -0.027 0.000 0.287 276 T C 1.108 175.805 174.700 -0.006 0.000 1.007 276 T CA -0.357 61.750 62.100 0.012 0.000 1.005 276 T CB 0.829 69.694 68.868 -0.006 0.000 1.012 276 T HN 0.728 nan 8.240 nan 0.000 0.530 277 A N 1.037 123.842 122.820 -0.025 0.000 1.933 277 A HA 0.160 4.464 4.320 -0.027 0.000 0.218 277 A C 2.649 180.198 177.584 -0.058 0.000 1.175 277 A CA 1.880 53.884 52.037 -0.055 0.000 0.628 277 A CB -1.568 17.382 19.000 -0.084 0.000 0.814 277 A HN 1.241 nan 8.150 nan 0.000 0.444 278 A N -0.061 122.747 122.820 -0.021 0.000 1.877 278 A HA 0.142 4.446 4.320 -0.027 0.000 0.216 278 A C 2.538 180.197 177.584 0.125 0.000 1.186 278 A CA 2.192 54.292 52.037 0.105 0.000 0.620 278 A CB -1.115 17.952 19.000 0.113 0.000 0.822 278 A HN 1.093 nan 8.150 nan 0.000 0.443 279 A N -0.379 122.451 122.820 0.018 0.000 1.902 279 A HA -0.182 4.122 4.320 -0.027 0.000 0.217 279 A C 2.099 179.714 177.584 0.052 0.000 1.181 279 A CA 2.376 54.418 52.037 0.010 0.000 0.623 279 A CB -0.429 18.558 19.000 -0.022 0.000 0.818 279 A HN 0.490 nan 8.150 nan 0.000 0.443 280 K N -0.134 120.252 120.400 -0.024 0.000 2.025 280 K HA 0.036 4.340 4.320 -0.027 0.000 0.207 280 K C 2.061 178.481 176.600 -0.300 0.000 1.049 280 K CA 1.471 57.650 56.287 -0.180 0.000 0.933 280 K CB -0.477 31.913 32.500 -0.183 0.000 0.714 280 K HN 0.326 nan 8.250 nan 0.000 0.438 281 A N -0.066 122.716 122.820 -0.063 0.000 1.933 281 A HA -0.142 4.161 4.320 -0.027 0.000 0.218 281 A C 2.108 179.879 177.584 0.313 0.000 1.175 281 A CA 1.443 53.549 52.037 0.115 0.000 0.628 281 A CB -0.846 18.239 19.000 0.142 0.000 0.814 281 A HN 0.466 nan 8.150 nan 0.000 0.444 282 F N 0.246 120.321 119.950 0.208 0.000 2.075 282 F HA -0.146 4.364 4.527 -0.029 0.000 0.297 282 F C 1.871 177.705 175.800 0.057 0.000 1.113 282 F CA 1.793 59.852 58.000 0.099 0.000 1.218 282 F CB -0.486 38.394 39.000 -0.199 0.000 0.984 282 F HN 0.145 nan 8.300 nan 0.000 0.472 283 L N 0.035 121.280 121.223 0.036 0.000 2.013 283 L HA -0.232 4.092 4.340 -0.027 0.000 0.212 283 L C 1.527 178.415 176.870 0.031 0.000 1.073 283 L CA 1.521 56.346 54.840 -0.026 0.000 0.753 283 L CB -1.156 40.914 42.059 0.019 0.000 0.890 283 L HN 0.163 nan 8.230 nan 0.000 0.432 287 L N 0.805 122.036 121.223 0.012 0.000 2.109 287 L HA -0.073 4.251 4.340 -0.027 0.000 0.207 287 L C 1.738 178.632 176.870 0.039 0.000 1.086 287 L CA 1.715 56.580 54.840 0.040 0.000 0.760 287 L CB -0.325 41.762 42.059 0.046 0.000 0.910 287 L HN 0.360 nan 8.230 nan 0.000 0.437 288 D N -0.140 120.277 120.400 0.028 0.000 2.178 288 D HA -0.195 4.429 4.640 -0.027 0.000 0.201 288 D C 2.051 178.367 176.300 0.026 0.000 0.980 288 D CA 1.001 55.013 54.000 0.020 0.000 0.842 288 D CB -0.025 40.784 40.800 0.015 0.000 0.948 288 D HN 0.137 nan 8.370 nan 0.000 0.472 289 K N -0.458 119.959 120.400 0.029 0.000 2.366 289 K HA 0.020 4.323 4.320 -0.027 0.000 0.198 289 K C 0.875 177.538 176.600 0.106 0.000 1.044 289 K CA 0.598 56.910 56.287 0.041 0.000 0.973 289 K CB 0.184 32.673 32.500 -0.018 0.000 0.767 289 K HN 0.150 nan 8.250 nan 0.000 0.475 290 C N -0.237 119.135 119.300 0.120 0.000 3.070 290 C HA 0.460 4.904 4.460 -0.027 0.000 0.280 290 C C 1.009 176.046 174.990 0.077 0.000 1.264 290 C CA -0.731 58.364 59.018 0.128 0.000 1.690 290 C CB -0.126 27.695 27.740 0.135 0.000 2.049 290 C HN 0.457 nan 8.230 nan 0.000 0.636 291 A N 0.223 123.077 122.820 0.055 0.000 0.000 291 A HA 0.854 5.157 4.320 -0.027 0.000 0.000 291 A C -0.292 177.310 177.584 0.030 0.000 0.000 291 A CA -0.036 52.024 52.037 0.037 0.000 0.000 291 A CB 0.752 19.767 19.000 0.025 0.000 0.000 291 A HN 0.796 nan 8.150 nan 0.000 0.000 292 V N 0.000 119.927 119.914 0.022 0.000 2.409 292 V HA 0.000 4.104 4.120 -0.027 0.000 0.244 292 V CA 0.000 62.310 62.300 0.017 0.000 1.235 292 V CB 0.000 31.835 31.823 0.020 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556