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 2q5e_1_H DATA FIRST_RESID 89 DATA SEQUENCE CLLPEVTEED QGRICVVIDL DETLVHSSFK PIXXADFIVP IEIEGTTHQV DATA SEQUENCE YVLKRPYVDE FLRRMGELFE CVLFTASLAK YADPVTDLLD RCGVFRARLF DATA SEQUENCE RESCVFHQGC YVKDLSRLGR DLRKTLILDN SPASYIFHPE NAVPVQSWFD DATA SEQUENCE DMADTELLNL IPIFEELSGA EDVYTSLGQL R 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 89 C HA 0.000 nan 4.460 nan 0.000 0.325 89 C C 0.000 174.974 174.990 -0.027 0.000 1.270 89 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 89 C CB 0.000 27.733 27.740 -0.011 0.000 2.134 90 L N 1.810 123.007 121.223 -0.043 0.000 2.127 90 L HA 0.363 4.704 4.340 0.002 0.000 0.203 90 L C 0.677 177.480 176.870 -0.111 0.000 1.080 90 L CA 1.792 56.579 54.840 -0.089 0.000 0.768 90 L CB -0.324 41.664 42.059 -0.118 0.000 0.924 90 L HN 0.570 nan 8.230 nan 0.000 0.444 91 L N 0.164 121.332 121.223 -0.091 0.000 2.352 91 L HA 0.375 4.716 4.340 0.002 0.000 0.269 91 L C -1.821 175.018 176.870 -0.051 0.000 1.034 91 L CA -1.817 52.973 54.840 -0.083 0.000 0.806 91 L CB 0.882 42.895 42.059 -0.076 0.000 1.244 91 L HN 0.026 nan 8.230 nan 0.000 0.447 92 P HA 0.079 nan 4.420 nan 0.000 0.279 92 P C -0.793 176.493 177.300 -0.024 0.000 1.282 92 P CA -0.654 62.428 63.100 -0.031 0.000 0.788 92 P CB 0.525 32.208 31.700 -0.028 0.000 1.139 93 E N -0.163 120.026 120.200 -0.018 0.000 2.529 93 E HA 0.018 4.369 4.350 0.002 0.000 0.259 93 E C -0.111 176.480 176.600 -0.015 0.000 0.966 93 E CA -0.236 56.156 56.400 -0.014 0.000 0.937 93 E CB 0.416 30.109 29.700 -0.011 0.000 0.923 93 E HN 0.137 nan 8.360 nan 0.000 0.468 94 V N 5.297 125.203 119.914 -0.013 0.000 2.644 94 V HA -0.071 4.050 4.120 0.002 0.000 0.305 94 V C 0.597 176.683 176.094 -0.013 0.000 1.053 94 V CA 1.024 63.316 62.300 -0.012 0.000 1.186 94 V CB 0.665 32.483 31.823 -0.009 0.000 0.895 94 V HN 0.889 nan 8.190 nan 0.000 0.490 95 T N 2.293 116.839 114.554 -0.014 0.000 2.816 95 T HA 0.227 4.577 4.350 0.002 0.000 0.282 95 T C 1.070 175.760 174.700 -0.017 0.000 0.993 95 T CA 0.467 62.557 62.100 -0.016 0.000 0.994 95 T CB 0.889 69.748 68.868 -0.016 0.000 1.025 95 T HN 0.823 nan 8.240 nan 0.000 0.529 96 E N 0.532 120.722 120.200 -0.018 0.000 2.070 96 E HA -0.255 4.096 4.350 0.002 0.000 0.197 96 E C 1.902 178.488 176.600 -0.023 0.000 1.004 96 E CA 2.068 58.457 56.400 -0.019 0.000 0.805 96 E CB -0.135 29.555 29.700 -0.018 0.000 0.744 96 E HN 0.910 nan 8.360 nan 0.000 0.451 97 E N 0.227 120.412 120.200 -0.025 0.000 2.204 97 E HA -0.150 4.201 4.350 0.002 0.000 0.194 97 E C 1.082 177.662 176.600 -0.034 0.000 0.989 97 E CA 1.351 57.732 56.400 -0.030 0.000 0.824 97 E CB 0.031 29.712 29.700 -0.032 0.000 0.756 97 E HN 0.206 nan 8.360 nan 0.000 0.477 98 D N 0.226 120.609 120.400 -0.028 0.000 2.340 98 D HA 0.026 4.667 4.640 0.002 0.000 0.217 98 D C 1.231 177.516 176.300 -0.026 0.000 1.081 98 D CA 0.039 54.022 54.000 -0.027 0.000 0.842 98 D CB 0.160 40.951 40.800 -0.016 0.000 0.934 98 D HN 0.238 nan 8.370 nan 0.000 0.511 99 Q N 0.283 120.067 119.800 -0.027 0.000 2.082 99 Q HA -0.151 4.190 4.340 0.002 0.000 0.211 99 Q C 1.581 177.566 176.000 -0.025 0.000 1.002 99 Q CA 1.799 57.587 55.803 -0.024 0.000 0.868 99 Q CB -0.068 28.656 28.738 -0.023 0.000 0.931 99 Q HN 0.233 nan 8.270 nan 0.000 0.414 100 G N -0.551 108.228 108.800 -0.035 0.000 3.707 100 G HA2 0.191 4.152 3.960 0.002 0.000 0.286 100 G HA3 0.191 4.152 3.960 0.002 0.000 0.286 100 G C -0.326 174.546 174.900 -0.045 0.000 1.112 100 G CA -0.433 44.645 45.100 -0.036 0.000 0.861 100 G HN 0.009 nan 8.290 nan 0.000 0.534 101 R N -0.242 120.233 120.500 -0.041 0.000 2.573 101 R HA 0.458 4.799 4.340 0.002 0.000 0.272 101 R C -0.142 176.163 176.300 0.008 0.000 1.009 101 R CA -0.808 55.258 56.100 -0.057 0.000 1.059 101 R CB 1.655 31.913 30.300 -0.069 0.000 1.112 101 R HN 0.095 nan 8.270 nan 0.000 0.517 102 I N 1.039 121.638 120.570 0.049 0.000 2.710 102 I HA -0.102 4.069 4.170 0.002 0.000 0.286 102 I C 0.590 176.854 176.117 0.246 0.000 1.181 102 I CA 0.144 61.557 61.300 0.188 0.000 1.430 102 I CB 0.513 38.730 38.000 0.362 0.000 1.367 102 I HN 0.504 nan 8.210 nan 0.000 0.577 103 C N 7.660 127.047 119.300 0.144 0.000 2.415 103 C HA 0.497 4.958 4.460 0.002 0.000 0.369 103 C C 0.107 175.160 174.990 0.104 0.000 1.279 103 C CA -0.323 58.764 59.018 0.114 0.000 1.886 103 C CB -0.421 27.356 27.740 0.060 0.000 2.468 103 C HN 0.521 nan 8.230 nan 0.000 0.553 104 V N 7.392 127.352 119.914 0.077 0.000 2.444 104 V HA 0.396 4.517 4.120 0.002 0.000 0.294 104 V C -0.119 176.011 176.094 0.059 0.000 1.022 104 V CA -0.464 61.837 62.300 0.001 0.000 0.850 104 V CB 1.550 33.225 31.823 -0.248 0.000 0.992 104 V HN 0.696 nan 8.190 nan 0.000 0.426 105 V N 6.942 126.911 119.914 0.091 0.000 2.370 105 V HA 0.534 4.655 4.120 0.002 0.000 0.279 105 V C -0.228 175.954 176.094 0.146 0.000 1.029 105 V CA -0.206 62.187 62.300 0.154 0.000 0.870 105 V CB 1.527 33.480 31.823 0.215 0.000 0.984 105 V HN 0.696 nan 8.190 nan 0.000 0.451 106 I N 3.995 124.654 120.570 0.149 0.000 2.466 106 I HA 0.383 4.554 4.170 0.002 0.000 0.289 106 I C -0.460 175.707 176.117 0.084 0.000 1.026 106 I CA -0.584 60.801 61.300 0.141 0.000 1.078 106 I CB 2.192 40.338 38.000 0.243 0.000 1.249 106 I HN 0.512 nan 8.210 nan 0.000 0.429 107 D N 3.597 124.052 120.400 0.092 0.000 2.354 107 D HA 0.203 4.844 4.640 0.002 0.000 0.247 107 D C 0.282 176.624 176.300 0.069 0.000 1.138 107 D CA -0.158 53.888 54.000 0.077 0.000 0.958 107 D CB 1.478 42.331 40.800 0.087 0.000 1.144 107 D HN 0.345 nan 8.370 nan 0.000 0.458 108 L N 1.107 122.380 121.223 0.084 0.000 2.208 108 L HA 0.245 4.586 4.340 0.002 0.000 0.196 108 L C 0.033 176.995 176.870 0.154 0.000 1.130 108 L CA 0.895 55.801 54.840 0.110 0.000 0.791 108 L CB -0.408 41.725 42.059 0.123 0.000 0.969 108 L HN 0.371 nan 8.230 nan 0.000 0.468 109 D N 1.241 121.756 120.400 0.192 0.000 2.425 109 D HA 0.092 4.733 4.640 0.002 0.000 0.247 109 D C 0.342 176.715 176.300 0.122 0.000 1.147 109 D CA 0.422 54.544 54.000 0.203 0.000 0.879 109 D CB 1.093 42.014 40.800 0.201 0.000 1.179 109 D HN 0.243 nan 8.370 nan 0.000 0.456 110 E N 0.155 120.418 120.200 0.105 0.000 3.065 110 E HA -0.215 4.136 4.350 0.002 0.000 0.277 110 E C 0.657 177.265 176.600 0.014 0.000 1.008 110 E CA 1.500 57.868 56.400 -0.054 0.000 0.864 110 E CB -1.434 28.077 29.700 -0.315 0.000 1.439 110 E HN 0.465 nan 8.360 nan 0.000 0.445 111 T N -1.998 112.597 114.554 0.068 0.000 3.125 111 T HA 0.321 4.672 4.350 0.002 0.000 0.252 111 T C 1.529 176.221 174.700 -0.014 0.000 0.981 111 T CA 0.551 62.671 62.100 0.032 0.000 1.069 111 T CB 0.294 69.191 68.868 0.048 0.000 1.091 111 T HN 0.059 nan 8.240 nan 0.000 0.460 112 L N 0.969 122.214 121.223 0.036 0.000 2.433 112 L HA 0.408 4.749 4.340 0.002 0.000 0.200 112 L C 0.849 177.723 176.870 0.007 0.000 1.059 112 L CA 0.093 54.938 54.840 0.008 0.000 0.835 112 L CB 0.341 42.465 42.059 0.108 0.000 1.076 112 L HN 0.160 nan 8.230 nan 0.000 0.481 113 V N -3.285 116.719 119.914 0.151 0.000 3.145 113 V HA 0.606 4.727 4.120 0.002 0.000 0.311 113 V C -1.347 175.015 176.094 0.447 0.000 1.238 113 V CA -0.697 61.761 62.300 0.264 0.000 1.066 113 V CB 2.003 33.979 31.823 0.256 0.000 1.144 113 V HN 0.232 nan 8.190 nan 0.000 0.465 114 H N -0.237 119.058 119.070 0.376 0.000 2.856 114 H HA 0.808 5.365 4.556 0.001 0.000 0.355 114 H C -1.083 174.371 175.328 0.210 0.000 1.079 114 H CA -0.007 56.184 56.048 0.238 0.000 1.240 114 H CB 1.961 31.793 29.762 0.116 0.000 1.701 114 H HN 0.947 nan 8.280 nan 0.000 0.527 115 S N 2.480 118.015 115.700 -0.274 0.000 2.566 115 S HA 0.719 5.190 4.470 0.002 0.000 0.298 115 S C -0.992 173.382 174.600 -0.377 0.000 1.083 115 S CA -0.698 57.363 58.200 -0.232 0.000 0.978 115 S CB 1.691 64.922 63.200 0.052 0.000 1.073 115 S HN 0.722 nan 8.310 nan 0.000 0.491 116 S N 0.163 115.742 115.700 -0.202 0.000 2.556 116 S HA 0.608 5.079 4.470 0.002 0.000 0.271 116 S C -0.884 173.737 174.600 0.035 0.000 1.135 116 S CA -0.631 57.538 58.200 -0.051 0.000 0.858 116 S CB 0.459 63.648 63.200 -0.020 0.000 1.114 116 S HN 0.465 nan 8.310 nan 0.000 0.468 117 F N 1.620 121.642 119.950 0.119 0.000 2.797 117 F HA 0.399 4.927 4.527 0.002 0.000 0.302 117 F C 1.362 177.286 175.800 0.206 0.000 1.130 117 F CA 0.007 58.129 58.000 0.202 0.000 1.387 117 F CB 0.186 39.235 39.000 0.082 0.000 1.107 117 F HN 0.435 nan 8.300 nan 0.000 0.577 118 K N 2.427 122.956 120.400 0.214 0.000 2.349 118 K HA 0.162 4.483 4.320 0.002 0.000 0.289 118 K C -2.506 173.908 176.600 -0.310 0.000 1.064 118 K CA -1.908 54.392 56.287 0.021 0.000 0.947 118 K CB 0.464 32.967 32.500 0.004 0.000 1.007 118 K HN -0.144 nan 8.250 nan 0.000 0.478 119 P HA -0.043 nan 4.420 nan 0.000 0.264 119 P C -0.630 176.208 177.300 -0.769 0.000 1.193 119 P CA 0.274 62.745 63.100 -1.050 0.000 0.763 119 P CB 0.344 31.831 31.700 -0.355 0.000 0.810 124 D N 1.042 121.306 120.400 -0.226 0.000 2.097 124 D HA 0.062 4.703 4.640 0.002 0.000 0.197 124 D C 0.125 176.141 176.300 -0.474 0.000 0.984 124 D CA 2.082 55.789 54.000 -0.488 0.000 0.826 124 D CB 0.090 40.389 40.800 -0.835 0.000 0.973 124 D HN 0.570 nan 8.370 nan 0.000 0.460 125 F N -0.521 119.448 119.950 0.033 0.000 2.599 125 F HA 0.528 5.055 4.527 0.001 0.000 0.311 125 F C -0.256 175.521 175.800 -0.038 0.000 1.076 125 F CA -1.163 56.833 58.000 -0.007 0.000 0.937 125 F CB 2.055 41.038 39.000 -0.028 0.000 1.282 125 F HN -0.385 nan 8.300 nan 0.000 0.460 126 I N 2.746 123.392 120.570 0.125 0.000 2.498 126 I HA 0.584 4.755 4.170 0.002 0.000 0.290 126 I C -1.237 174.827 176.117 -0.089 0.000 1.032 126 I CA -1.094 60.148 61.300 -0.096 0.000 1.073 126 I CB 2.301 40.199 38.000 -0.169 0.000 1.251 126 I HN 0.462 nan 8.210 nan 0.000 0.426 127 V N 5.606 125.428 119.914 -0.153 0.000 2.638 127 V HA 0.705 4.825 4.120 0.002 0.000 0.306 127 V C -2.795 173.227 176.094 -0.119 0.000 1.052 127 V CA -2.104 60.129 62.300 -0.113 0.000 0.885 127 V CB 2.111 33.869 31.823 -0.108 0.000 0.999 127 V HN 0.505 nan 8.190 nan 0.000 0.424 128 P HA 0.485 nan 4.420 nan 0.000 0.281 128 P C -0.796 176.513 177.300 0.015 0.000 1.252 128 P CA 0.005 63.089 63.100 -0.027 0.000 0.778 128 P CB 1.284 32.971 31.700 -0.023 0.000 0.895 129 I N 2.703 123.324 120.570 0.086 0.000 2.447 129 I HA 0.205 4.376 4.170 0.002 0.000 0.287 129 I C 0.402 176.626 176.117 0.179 0.000 1.023 129 I CA -0.966 60.414 61.300 0.134 0.000 1.083 129 I CB 2.130 40.243 38.000 0.188 0.000 1.245 129 I HN 0.322 nan 8.210 nan 0.000 0.434 130 E N 8.386 128.656 120.200 0.118 0.000 2.227 130 E HA 0.480 4.831 4.350 0.002 0.000 0.282 130 E C -1.399 175.275 176.600 0.123 0.000 1.015 130 E CA -0.208 56.258 56.400 0.110 0.000 0.823 130 E CB 1.261 30.994 29.700 0.055 0.000 1.081 130 E HN 0.337 nan 8.360 nan 0.000 0.396 131 I N 3.591 124.253 120.570 0.152 0.000 2.439 131 I HA 0.152 4.322 4.170 0.002 0.000 0.285 131 I C -0.198 175.965 176.117 0.077 0.000 1.021 131 I CA -0.634 60.733 61.300 0.111 0.000 1.091 131 I CB 1.121 39.192 38.000 0.117 0.000 1.242 131 I HN 0.914 nan 8.210 nan 0.000 0.439 132 E N 4.429 124.652 120.200 0.039 0.000 2.238 132 E HA -0.275 4.076 4.350 0.002 0.000 0.219 132 E C 1.219 177.838 176.600 0.032 0.000 1.275 132 E CA 0.930 57.345 56.400 0.025 0.000 0.714 132 E CB -0.857 28.852 29.700 0.015 0.000 1.154 132 E HN 1.154 nan 8.360 nan 0.000 0.363 133 G N -0.542 108.278 108.800 0.033 0.000 2.284 133 G HA2 -0.365 3.596 3.960 0.002 0.000 0.247 133 G HA3 -0.365 3.596 3.960 0.002 0.000 0.247 133 G C 0.367 175.279 174.900 0.021 0.000 1.012 133 G CA 0.614 45.727 45.100 0.022 0.000 0.618 133 G HN 0.879 nan 8.290 nan 0.000 0.521 134 T N -0.049 114.527 114.554 0.037 0.000 2.797 134 T HA 0.604 4.955 4.350 0.002 0.000 0.279 134 T C 0.182 174.878 174.700 -0.007 0.000 0.991 134 T CA 0.872 62.964 62.100 -0.014 0.000 0.979 134 T CB 1.738 70.564 68.868 -0.070 0.000 0.943 134 T HN 1.211 nan 8.240 nan 0.000 0.444 135 T N 3.605 118.125 114.554 -0.057 0.000 2.780 135 T HA 0.384 4.735 4.350 0.002 0.000 0.294 135 T C -0.473 174.171 174.700 -0.093 0.000 0.949 135 T CA -0.534 61.563 62.100 -0.004 0.000 1.074 135 T CB 0.115 68.989 68.868 0.010 0.000 0.910 135 T HN 0.758 nan 8.240 nan 0.000 0.501 136 H N 2.950 122.099 119.070 0.131 0.000 2.710 136 H HA 0.425 4.982 4.556 0.002 0.000 0.361 136 H C -0.209 175.204 175.328 0.143 0.000 1.175 136 H CA -0.879 55.292 56.048 0.204 0.000 1.206 136 H CB 1.843 31.839 29.762 0.390 0.000 1.750 136 H HN 0.601 nan 8.280 nan 0.000 0.553 137 Q N 1.512 121.441 119.800 0.215 0.000 2.282 137 Q HA 0.378 4.719 4.340 0.002 0.000 0.260 137 Q C -0.532 175.296 176.000 -0.286 0.000 0.964 137 Q CA -0.811 54.917 55.803 -0.124 0.000 0.880 137 Q CB 2.877 31.429 28.738 -0.310 0.000 1.286 137 Q HN 0.287 nan 8.270 nan 0.000 0.445 138 V N 2.663 122.317 119.914 -0.432 0.000 2.581 138 V HA 0.395 4.516 4.120 0.002 0.000 0.303 138 V C -1.044 174.761 176.094 -0.482 0.000 1.041 138 V CA -0.759 61.252 62.300 -0.481 0.000 0.907 138 V CB 1.172 32.718 31.823 -0.461 0.000 0.994 138 V HN 0.603 nan 8.190 nan 0.000 0.442 139 Y N 2.463 122.705 120.300 -0.098 0.000 2.356 139 Y HA 0.618 5.169 4.550 0.001 0.000 0.334 139 Y C -0.067 175.810 175.900 -0.038 0.000 0.958 139 Y CA -0.723 57.355 58.100 -0.037 0.000 1.196 139 Y CB 1.840 40.279 38.460 -0.034 0.000 1.137 139 Y HN 0.341 nan 8.280 nan 0.000 0.485 140 V N 5.618 125.599 119.914 0.111 0.000 2.459 140 V HA 0.435 4.556 4.120 0.002 0.000 0.295 140 V C -0.327 175.774 176.094 0.012 0.000 1.029 140 V CA -0.942 61.419 62.300 0.102 0.000 0.874 140 V CB 1.847 33.824 31.823 0.256 0.000 0.985 140 V HN 0.597 nan 8.190 nan 0.000 0.438 141 L N 5.067 126.342 121.223 0.087 0.000 2.313 141 L HA 0.537 4.878 4.340 0.002 0.000 0.283 141 L C 0.198 177.188 176.870 0.200 0.000 1.013 141 L CA -0.680 54.236 54.840 0.126 0.000 0.816 141 L CB 1.665 43.889 42.059 0.275 0.000 1.236 141 L HN 0.569 nan 8.230 nan 0.000 0.419 142 K N 3.139 123.521 120.400 -0.031 0.000 2.237 142 K HA 0.289 4.610 4.320 0.002 0.000 0.270 142 K C -0.181 176.228 176.600 -0.318 0.000 1.015 142 K CA -0.594 55.631 56.287 -0.104 0.000 0.949 142 K CB 1.244 33.653 32.500 -0.151 0.000 0.976 142 K HN 0.495 nan 8.250 nan 0.000 0.472 143 R N 2.454 122.532 120.500 -0.702 0.000 2.459 143 R HA 0.206 4.547 4.340 0.002 0.000 0.281 143 R C -2.419 173.433 176.300 -0.746 0.000 1.050 143 R CA -1.622 53.547 56.100 -1.550 0.000 1.055 143 R CB 0.512 29.975 30.300 -1.395 0.000 1.045 143 R HN 0.262 nan 8.270 nan 0.000 0.495 144 P HA -0.009 nan 4.420 nan 0.000 0.265 144 P C -1.219 175.970 177.300 -0.185 0.000 1.193 144 P CA 0.566 63.428 63.100 -0.397 0.000 0.765 144 P CB 0.055 31.610 31.700 -0.241 0.000 0.823 145 Y N -0.783 119.454 120.300 -0.106 0.000 4.786 145 Y HA -0.249 4.302 4.550 0.001 0.000 0.243 145 Y C 1.535 177.433 175.900 -0.003 0.000 1.027 145 Y CA 0.146 58.223 58.100 -0.038 0.000 2.052 145 Y CB -2.349 36.094 38.460 -0.028 0.000 1.578 145 Y HN 0.176 nan 8.280 nan 0.000 0.655 146 V N 0.557 120.499 119.914 0.046 0.000 2.307 146 V HA -0.259 3.862 4.120 0.002 0.000 0.245 146 V C 1.978 178.159 176.094 0.146 0.000 1.045 146 V CA 2.730 65.080 62.300 0.083 0.000 1.024 146 V CB -0.139 31.680 31.823 -0.008 0.000 0.651 146 V HN 0.490 nan 8.190 nan 0.000 0.449 147 D N 0.231 120.682 120.400 0.084 0.000 2.133 147 D HA -0.218 4.423 4.640 0.002 0.000 0.192 147 D C 2.073 178.414 176.300 0.069 0.000 1.001 147 D CA 1.970 56.010 54.000 0.065 0.000 0.844 147 D CB -0.328 40.497 40.800 0.042 0.000 0.944 147 D HN 0.747 nan 8.370 nan 0.000 0.447 148 E N 0.529 120.799 120.200 0.116 0.000 2.107 148 E HA -0.146 4.205 4.350 0.002 0.000 0.191 148 E C 2.243 178.896 176.600 0.087 0.000 0.982 148 E CA 0.258 56.720 56.400 0.102 0.000 0.809 148 E CB -0.956 28.828 29.700 0.140 0.000 0.756 148 E HN 0.311 nan 8.360 nan 0.000 0.459 149 F N 2.408 122.364 119.950 0.011 0.000 2.046 149 F HA -0.162 4.366 4.527 0.001 0.000 0.297 149 F C 2.267 178.021 175.800 -0.076 0.000 1.123 149 F CA 1.501 59.483 58.000 -0.029 0.000 1.199 149 F CB -0.365 38.620 39.000 -0.025 0.000 0.972 149 F HN -0.115 nan 8.300 nan 0.000 0.474 150 L N -0.128 121.018 121.223 -0.129 0.000 2.012 150 L HA -0.245 4.096 4.340 0.002 0.000 0.210 150 L C 2.735 179.429 176.870 -0.294 0.000 1.073 150 L CA 1.793 56.471 54.840 -0.271 0.000 0.748 150 L CB -0.744 41.233 42.059 -0.137 0.000 0.891 150 L HN 0.137 nan 8.230 nan 0.000 0.431 151 R N 0.177 120.572 120.500 -0.175 0.000 2.096 151 R HA -0.263 4.077 4.340 0.002 0.000 0.240 151 R C 2.465 178.665 176.300 -0.167 0.000 1.139 151 R CA 1.996 58.010 56.100 -0.144 0.000 0.952 151 R CB -0.153 30.100 30.300 -0.079 0.000 0.854 151 R HN 0.069 nan 8.270 nan 0.000 0.436 152 R N -0.040 120.348 120.500 -0.186 0.000 2.092 152 R HA -0.015 4.326 4.340 0.002 0.000 0.231 152 R C 2.127 178.320 176.300 -0.178 0.000 1.119 152 R CA 1.592 57.599 56.100 -0.155 0.000 0.970 152 R CB -0.182 30.046 30.300 -0.120 0.000 0.864 152 R HN 0.238 nan 8.270 nan 0.000 0.440 153 M N -0.865 118.537 119.600 -0.331 0.000 2.099 153 M HA 0.061 4.541 4.480 0.002 0.000 0.262 153 M C 2.220 178.442 176.300 -0.130 0.000 1.067 153 M CA 1.810 56.944 55.300 -0.277 0.000 1.124 153 M CB -1.481 30.733 32.600 -0.643 0.000 1.353 153 M HN 0.372 nan 8.290 nan 0.000 0.410 154 G N 0.374 109.045 108.800 -0.214 0.000 2.485 154 G HA2 -0.234 3.727 3.960 0.002 0.000 0.221 154 G HA3 -0.234 3.727 3.960 0.002 0.000 0.221 154 G C 1.444 176.277 174.900 -0.112 0.000 1.115 154 G CA 0.985 45.985 45.100 -0.167 0.000 0.751 154 G HN 0.579 nan 8.290 nan 0.000 0.567 155 E N -0.718 119.418 120.200 -0.108 0.000 2.385 155 E HA 0.191 4.542 4.350 0.002 0.000 0.194 155 E C 2.062 178.590 176.600 -0.121 0.000 1.013 155 E CA 0.120 56.461 56.400 -0.099 0.000 0.866 155 E CB 0.143 29.790 29.700 -0.088 0.000 0.832 155 E HN 0.428 nan 8.360 nan 0.000 0.500 156 L N -0.981 120.166 121.223 -0.125 0.000 2.749 156 L HA 0.274 4.615 4.340 0.002 0.000 0.242 156 L C -0.086 176.469 176.870 -0.525 0.000 1.103 156 L CA -0.068 54.584 54.840 -0.312 0.000 0.906 156 L CB 0.610 42.464 42.059 -0.341 0.000 1.228 156 L HN -0.038 nan 8.230 nan 0.000 0.517 157 F N -0.751 119.138 119.950 -0.101 0.000 2.620 157 F HA 0.316 4.844 4.527 0.002 0.000 0.320 157 F C 0.267 176.021 175.800 -0.077 0.000 1.069 157 F CA -0.999 56.956 58.000 -0.076 0.000 0.953 157 F CB 1.456 40.403 39.000 -0.089 0.000 1.322 157 F HN -0.270 nan 8.300 nan 0.000 0.479 158 E N 1.560 121.847 120.200 0.144 0.000 2.129 158 E HA 0.288 4.639 4.350 0.002 0.000 0.283 158 E C -1.415 175.241 176.600 0.094 0.000 1.080 158 E CA -0.205 56.242 56.400 0.079 0.000 0.867 158 E CB 0.510 30.241 29.700 0.053 0.000 1.056 158 E HN 0.580 nan 8.360 nan 0.000 0.404 159 C N 4.754 124.089 119.300 0.058 0.000 2.295 159 C HA 0.501 4.962 4.460 0.002 0.000 0.331 159 C C -0.309 174.814 174.990 0.221 0.000 1.280 159 C CA -0.730 58.338 59.018 0.083 0.000 1.746 159 C CB 0.382 28.069 27.740 -0.087 0.000 2.328 159 C HN 0.490 nan 8.230 nan 0.000 0.521 160 V N 5.043 125.111 119.914 0.257 0.000 2.525 160 V HA 0.324 4.445 4.120 0.002 0.000 0.299 160 V C -0.275 175.832 176.094 0.021 0.000 1.034 160 V CA -0.493 61.895 62.300 0.147 0.000 0.863 160 V CB 1.592 33.429 31.823 0.023 0.000 0.999 160 V HN 0.719 nan 8.190 nan 0.000 0.423 161 L N 5.627 126.662 121.223 -0.314 0.000 2.410 161 L HA 0.422 4.763 4.340 0.002 0.000 0.273 161 L C -0.787 175.929 176.870 -0.257 0.000 1.144 161 L CA 0.711 55.201 54.840 -0.583 0.000 0.863 161 L CB 0.038 41.550 42.059 -0.911 0.000 1.140 161 L HN 0.640 nan 8.230 nan 0.000 0.463 162 F N 5.007 124.811 119.950 -0.243 0.000 2.610 162 F HA 0.351 4.879 4.527 0.001 0.000 0.355 162 F C -0.260 175.488 175.800 -0.086 0.000 1.140 162 F CA -0.654 57.244 58.000 -0.169 0.000 1.037 162 F CB 1.254 40.208 39.000 -0.077 0.000 1.287 162 F HN 0.546 nan 8.300 nan 0.000 0.457 163 T N 2.885 117.623 114.554 0.306 0.000 2.932 163 T HA 0.586 4.937 4.350 0.002 0.000 0.289 163 T C 0.571 175.413 174.700 0.238 0.000 1.039 163 T CA 0.021 62.255 62.100 0.223 0.000 1.024 163 T CB 1.889 70.889 68.868 0.220 0.000 1.090 163 T HN 0.634 nan 8.240 nan 0.000 0.496 164 A N 2.251 125.159 122.820 0.147 0.000 2.251 164 A HA 0.375 4.696 4.320 0.002 0.000 0.209 164 A C 1.190 178.767 177.584 -0.012 0.000 1.187 164 A CA 0.292 52.362 52.037 0.055 0.000 0.823 164 A CB -0.605 18.446 19.000 0.085 0.000 0.846 164 A HN 0.913 nan 8.150 nan 0.000 0.486 165 S N -0.892 114.883 115.700 0.126 0.000 2.730 165 S HA 0.734 5.205 4.470 0.002 0.000 0.284 165 S C -0.185 174.487 174.600 0.120 0.000 1.153 165 S CA -0.743 57.527 58.200 0.117 0.000 0.995 165 S CB 0.672 64.011 63.200 0.232 0.000 1.058 165 S HN 0.210 nan 8.310 nan 0.000 0.552 166 L N 1.062 122.312 121.223 0.045 0.000 2.357 166 L HA 0.493 4.834 4.340 0.002 0.000 0.273 166 L C 1.676 178.382 176.870 -0.273 0.000 1.080 166 L CA -0.576 54.214 54.840 -0.083 0.000 0.803 166 L CB 0.939 42.962 42.059 -0.060 0.000 1.174 166 L HN 0.990 nan 8.230 nan 0.000 0.443 167 A N 2.658 125.073 122.820 -0.675 0.000 1.948 167 A HA -0.225 4.096 4.320 0.002 0.000 0.220 167 A C 2.154 179.467 177.584 -0.451 0.000 1.177 167 A CA 2.101 53.494 52.037 -1.073 0.000 0.636 167 A CB -0.581 17.795 19.000 -1.041 0.000 0.815 167 A HN 0.937 nan 8.150 nan 0.000 0.449 168 K N -1.639 118.618 120.400 -0.239 0.000 2.113 168 K HA -0.249 4.072 4.320 0.002 0.000 0.208 168 K C 1.946 178.528 176.600 -0.030 0.000 1.047 168 K CA 2.025 58.251 56.287 -0.102 0.000 0.928 168 K CB -0.532 31.945 32.500 -0.039 0.000 0.716 168 K HN 0.573 nan 8.250 nan 0.000 0.446 169 Y N 0.409 120.638 120.300 -0.119 0.000 2.389 169 Y HA 0.278 4.829 4.550 0.002 0.000 0.292 169 Y C 2.161 178.017 175.900 -0.074 0.000 1.117 169 Y CA 0.679 58.735 58.100 -0.072 0.000 1.195 169 Y CB -0.005 38.437 38.460 -0.031 0.000 1.076 169 Y HN 0.125 nan 8.280 nan 0.000 0.548 170 A N -0.348 122.314 122.820 -0.263 0.000 2.030 170 A HA 0.028 4.349 4.320 0.002 0.000 0.215 170 A C 1.684 179.154 177.584 -0.190 0.000 1.164 170 A CA 1.092 52.950 52.037 -0.299 0.000 0.697 170 A CB -0.403 18.668 19.000 0.119 0.000 0.827 170 A HN 0.450 nan 8.150 nan 0.000 0.457 171 D N 0.310 120.600 120.400 -0.183 0.000 2.084 171 D HA -0.070 4.571 4.640 0.002 0.000 0.196 171 D C -0.565 175.650 176.300 -0.141 0.000 0.985 171 D CA 1.476 55.416 54.000 -0.099 0.000 0.826 171 D CB -1.320 39.409 40.800 -0.118 0.000 0.978 171 D HN 0.272 nan 8.370 nan 0.000 0.456 172 P HA -0.073 nan 4.420 nan 0.000 0.217 172 P C 1.797 178.944 177.300 -0.256 0.000 1.150 172 P CA 0.661 63.647 63.100 -0.190 0.000 0.832 172 P CB 0.082 31.684 31.700 -0.163 0.000 0.787 173 V N -0.461 119.252 119.914 -0.335 0.000 2.453 173 V HA -0.175 3.946 4.120 0.002 0.000 0.247 173 V C 2.334 178.276 176.094 -0.253 0.000 1.048 173 V CA 2.380 64.480 62.300 -0.334 0.000 1.049 173 V CB -1.756 29.787 31.823 -0.468 0.000 0.672 173 V HN 0.178 nan 8.190 nan 0.000 0.457 174 T N -0.678 113.773 114.554 -0.171 0.000 2.857 174 T HA -0.139 4.211 4.350 0.002 0.000 0.266 174 T C 1.627 176.295 174.700 -0.055 0.000 1.048 174 T CA 1.310 63.379 62.100 -0.052 0.000 1.139 174 T CB -0.331 68.534 68.868 -0.006 0.000 0.874 174 T HN 0.427 nan 8.240 nan 0.000 0.455 175 D N 1.491 121.830 120.400 -0.103 0.000 2.126 175 D HA -0.083 4.558 4.640 0.002 0.000 0.190 175 D C 2.023 178.215 176.300 -0.179 0.000 1.001 175 D CA 1.075 55.010 54.000 -0.108 0.000 0.841 175 D CB -0.400 40.328 40.800 -0.120 0.000 0.949 175 D HN 0.319 nan 8.370 nan 0.000 0.446 176 L N -0.167 120.844 121.223 -0.354 0.000 2.156 176 L HA -0.064 4.277 4.340 0.002 0.000 0.208 176 L C 2.332 178.901 176.870 -0.502 0.000 1.095 176 L CA 0.337 54.823 54.840 -0.589 0.000 0.770 176 L CB -0.163 41.166 42.059 -1.216 0.000 0.914 176 L HN 0.054 nan 8.230 nan 0.000 0.439 177 L N -0.776 120.257 121.223 -0.316 0.000 2.341 177 L HA 0.066 4.407 4.340 0.002 0.000 0.214 177 L C 0.722 177.641 176.870 0.081 0.000 1.115 177 L CA 1.113 55.977 54.840 0.040 0.000 0.820 177 L CB -0.029 42.139 42.059 0.182 0.000 0.944 177 L HN 0.041 nan 8.230 nan 0.000 0.452 178 D N 0.016 120.444 120.400 0.046 0.000 2.518 178 D HA 0.105 4.746 4.640 0.002 0.000 0.230 178 D C 1.321 177.611 176.300 -0.016 0.000 1.138 178 D CA -0.220 53.803 54.000 0.038 0.000 0.964 178 D CB 0.436 41.317 40.800 0.135 0.000 1.011 178 D HN 0.404 nan 8.370 nan 0.000 0.517 179 R N 1.104 121.595 120.500 -0.016 0.000 2.161 179 R HA 0.049 4.390 4.340 0.002 0.000 0.213 179 R C 1.217 177.494 176.300 -0.037 0.000 1.055 179 R CA 0.293 56.381 56.100 -0.019 0.000 0.996 179 R CB -0.620 29.684 30.300 0.006 0.000 0.901 179 R HN 0.246 nan 8.270 nan 0.000 0.456 180 C N 1.470 120.733 119.300 -0.061 0.000 2.522 180 C HA 0.244 4.705 4.460 0.002 0.000 0.271 180 C C 1.410 176.346 174.990 -0.091 0.000 1.425 180 C CA 0.404 59.375 59.018 -0.079 0.000 1.751 180 C CB -1.033 26.647 27.740 -0.101 0.000 1.775 180 C HN 0.839 nan 8.230 nan 0.000 0.557 181 G N 1.087 109.834 108.800 -0.089 0.000 2.295 181 G HA2 -0.240 3.721 3.960 0.002 0.000 0.287 181 G HA3 -0.240 3.721 3.960 0.002 0.000 0.287 181 G C 0.537 175.360 174.900 -0.129 0.000 1.055 181 G CA 0.495 45.549 45.100 -0.077 0.000 0.922 181 G HN 0.382 nan 8.290 nan 0.000 0.503 182 V N -1.005 118.756 119.914 -0.255 0.000 2.515 182 V HA 0.052 4.173 4.120 0.002 0.000 0.250 182 V C 1.536 177.428 176.094 -0.336 0.000 1.058 182 V CA 1.406 63.493 62.300 -0.355 0.000 1.064 182 V CB -0.371 31.125 31.823 -0.543 0.000 0.675 182 V HN 0.456 nan 8.190 nan 0.000 0.461 183 F N 0.870 120.796 119.950 -0.041 0.000 2.423 183 F HA 0.304 4.832 4.527 0.002 0.000 0.356 183 F C 1.496 177.267 175.800 -0.048 0.000 1.170 183 F CA -0.128 57.845 58.000 -0.046 0.000 1.163 183 F CB 0.286 39.259 39.000 -0.044 0.000 1.318 183 F HN -0.105 nan 8.300 nan 0.000 0.569 184 R N 2.432 122.989 120.500 0.095 0.000 2.161 184 R HA 0.234 4.575 4.340 0.002 0.000 0.213 184 R C 0.359 176.676 176.300 0.029 0.000 1.055 184 R CA 0.577 56.703 56.100 0.043 0.000 0.996 184 R CB 0.209 30.513 30.300 0.008 0.000 0.901 184 R HN 0.588 nan 8.270 nan 0.000 0.456 185 A N 0.979 123.813 122.820 0.023 0.000 2.337 185 A HA 0.610 4.931 4.320 0.002 0.000 0.329 185 A C -0.980 176.534 177.584 -0.116 0.000 1.146 185 A CA -0.771 51.233 52.037 -0.056 0.000 0.800 185 A CB 1.012 19.961 19.000 -0.085 0.000 1.220 185 A HN 0.314 nan 8.150 nan 0.000 0.472 186 R N 1.293 121.653 120.500 -0.233 0.000 2.513 186 R HA 0.636 4.977 4.340 0.002 0.000 0.301 186 R C -1.542 174.290 176.300 -0.779 0.000 0.968 186 R CA -0.416 55.383 56.100 -0.502 0.000 0.872 186 R CB 1.863 31.930 30.300 -0.388 0.000 1.177 186 R HN 0.651 nan 8.270 nan 0.000 0.444 187 L N 3.590 124.223 121.223 -0.983 0.000 2.362 187 L HA 0.633 4.974 4.340 0.002 0.000 0.271 187 L C -0.797 175.567 176.870 -0.843 0.000 1.002 187 L CA -0.616 53.691 54.840 -0.887 0.000 0.818 187 L CB 1.315 42.739 42.059 -1.058 0.000 1.298 187 L HN 0.516 nan 8.230 nan 0.000 0.420 188 F N -0.157 119.780 119.950 -0.022 0.000 3.043 188 F HA 0.448 4.976 4.527 0.001 0.000 0.357 188 F C 1.318 177.176 175.800 0.097 0.000 1.302 188 F CA -0.854 57.181 58.000 0.058 0.000 1.069 188 F CB 0.655 39.660 39.000 0.007 0.000 1.539 188 F HN 0.334 nan 8.300 nan 0.000 0.505 189 R N 0.700 121.352 120.500 0.254 0.000 2.094 189 R HA -0.186 4.155 4.340 0.002 0.000 0.239 189 R C 1.476 177.830 176.300 0.090 0.000 1.137 189 R CA 2.472 58.587 56.100 0.026 0.000 0.943 189 R CB -0.413 29.782 30.300 -0.176 0.000 0.850 189 R HN 0.618 nan 8.270 nan 0.000 0.433 190 E N 0.025 120.290 120.200 0.108 0.000 2.301 190 E HA -0.171 4.180 4.350 0.002 0.000 0.202 190 E C 1.576 178.263 176.600 0.145 0.000 1.017 190 E CA 1.785 58.254 56.400 0.116 0.000 0.831 190 E CB -0.021 29.735 29.700 0.093 0.000 0.742 190 E HN 0.303 nan 8.360 nan 0.000 0.491 191 S N -0.806 115.004 115.700 0.183 0.000 2.535 191 S HA 0.116 4.587 4.470 0.002 0.000 0.214 191 S C 0.518 175.349 174.600 0.384 0.000 0.980 191 S CA -0.334 57.979 58.200 0.189 0.000 0.907 191 S CB 0.267 63.466 63.200 -0.001 0.000 0.790 191 S HN 0.241 nan 8.310 nan 0.000 0.510 192 C N 1.185 120.716 119.300 0.385 0.000 2.347 192 C HA 0.713 5.174 4.460 0.002 0.000 0.366 192 C C 0.587 175.776 174.990 0.331 0.000 1.241 192 C CA -0.993 58.239 59.018 0.358 0.000 2.360 192 C CB 0.962 28.914 27.740 0.355 0.000 2.290 192 C HN 0.291 nan 8.230 nan 0.000 0.587 193 V N 2.125 122.204 119.914 0.275 0.000 2.409 193 V HA 0.490 4.611 4.120 0.002 0.000 0.291 193 V C -0.768 175.488 176.094 0.269 0.000 1.020 193 V CA -0.378 62.068 62.300 0.244 0.000 0.848 193 V CB 0.865 32.742 31.823 0.090 0.000 0.990 193 V HN 0.698 nan 8.190 nan 0.000 0.430 194 F N 7.785 127.767 119.950 0.053 0.000 2.557 194 F HA 0.333 4.860 4.527 0.001 0.000 0.384 194 F C 0.196 175.986 175.800 -0.017 0.000 1.057 194 F CA 0.381 58.262 58.000 -0.198 0.000 1.169 194 F CB -0.122 38.754 39.000 -0.207 0.000 1.070 194 F HN 0.738 nan 8.300 nan 0.000 0.554 195 H N 6.522 125.310 119.070 -0.471 0.000 3.078 195 H HA 0.187 4.744 4.556 0.002 0.000 0.319 195 H C -0.241 174.839 175.328 -0.414 0.000 0.995 195 H CA -0.336 55.542 56.048 -0.283 0.000 1.417 195 H CB 0.561 30.326 29.762 0.005 0.000 1.598 195 H HN 0.835 nan 8.280 nan 0.000 0.515 196 Q N 3.363 122.688 119.800 -0.792 0.000 2.487 196 Q HA -0.242 4.099 4.340 0.002 0.000 0.279 196 Q C 0.911 176.602 176.000 -0.516 0.000 1.228 196 Q CA 1.089 56.509 55.803 -0.639 0.000 0.873 196 Q CB -1.379 26.918 28.738 -0.735 0.000 1.260 196 Q HN 1.200 nan 8.270 nan 0.000 0.471 197 G N -2.722 105.638 108.800 -0.733 0.000 2.279 197 G HA2 -0.318 3.643 3.960 0.002 0.000 0.223 197 G HA3 -0.318 3.643 3.960 0.002 0.000 0.223 197 G C 0.238 174.869 174.900 -0.450 0.000 1.015 197 G CA -0.094 44.701 45.100 -0.508 0.000 0.621 197 G HN 0.542 nan 8.290 nan 0.000 0.506 198 C N -0.068 118.949 119.300 -0.471 0.000 2.719 198 C HA 0.766 5.227 4.460 0.002 0.000 0.327 198 C C -0.141 174.684 174.990 -0.274 0.000 1.238 198 C CA -1.348 57.539 59.018 -0.219 0.000 1.727 198 C CB 0.822 28.524 27.740 -0.063 0.000 2.256 198 C HN 0.317 nan 8.230 nan 0.000 0.489 199 Y N 0.632 121.023 120.300 0.152 0.000 2.404 199 Y HA 0.481 5.032 4.550 0.002 0.000 0.344 199 Y C 0.489 176.433 175.900 0.074 0.000 0.995 199 Y CA 0.043 58.244 58.100 0.169 0.000 1.201 199 Y CB 0.637 39.205 38.460 0.179 0.000 1.151 199 Y HN 0.402 nan 8.280 nan 0.000 0.517 200 V N 4.810 124.833 119.914 0.181 0.000 2.630 200 V HA 0.384 4.505 4.120 0.002 0.000 0.305 200 V C -0.616 175.476 176.094 -0.004 0.000 1.046 200 V CA -1.220 61.136 62.300 0.093 0.000 0.934 200 V CB 1.958 33.859 31.823 0.131 0.000 1.003 200 V HN 0.603 nan 8.190 nan 0.000 0.451 201 K N 3.063 123.399 120.400 -0.107 0.000 2.449 201 K HA 0.371 4.692 4.320 0.002 0.000 0.257 201 K C -1.096 175.472 176.600 -0.053 0.000 0.989 201 K CA -0.475 55.603 56.287 -0.348 0.000 0.916 201 K CB 1.020 33.032 32.500 -0.812 0.000 1.136 201 K HN 0.564 nan 8.250 nan 0.000 0.439 202 D N 4.229 124.653 120.400 0.039 0.000 2.373 202 D HA 0.134 4.775 4.640 0.002 0.000 0.227 202 D C 0.598 176.963 176.300 0.108 0.000 1.091 202 D CA -0.414 53.643 54.000 0.095 0.000 0.840 202 D CB 1.024 41.764 40.800 -0.100 0.000 1.060 202 D HN 0.428 nan 8.370 nan 0.000 0.502 203 L N 2.642 123.848 121.223 -0.029 0.000 2.418 203 L HA -0.055 4.286 4.340 0.002 0.000 0.218 203 L C 2.220 178.995 176.870 -0.159 0.000 1.125 203 L CA 0.440 55.199 54.840 -0.135 0.000 0.835 203 L CB -0.357 41.515 42.059 -0.311 0.000 0.953 203 L HN 0.365 nan 8.230 nan 0.000 0.454 204 S N -0.234 115.388 115.700 -0.131 0.000 2.507 204 S HA -0.144 4.327 4.470 0.002 0.000 0.235 204 S C 1.889 176.504 174.600 0.026 0.000 0.988 204 S CA 0.626 58.829 58.200 0.005 0.000 0.944 204 S CB -0.247 63.051 63.200 0.164 0.000 0.762 204 S HN 0.417 nan 8.310 nan 0.000 0.526 205 R N -0.504 120.015 120.500 0.032 0.000 2.334 205 R HA 0.399 4.740 4.340 0.002 0.000 0.216 205 R C 1.516 177.830 176.300 0.023 0.000 0.905 205 R CA -0.125 55.994 56.100 0.033 0.000 1.064 205 R CB -0.123 30.206 30.300 0.049 0.000 1.046 205 R HN 0.286 nan 8.270 nan 0.000 0.508 206 L N -0.376 120.858 121.223 0.019 0.000 2.056 206 L HA 0.087 4.428 4.340 0.002 0.000 0.207 206 L C 1.125 177.985 176.870 -0.017 0.000 1.078 206 L CA 2.223 57.067 54.840 0.007 0.000 0.749 206 L CB -0.041 42.032 42.059 0.022 0.000 0.901 206 L HN 0.369 nan 8.230 nan 0.000 0.433 207 G N -0.756 108.039 108.800 -0.008 0.000 2.151 207 G HA2 -0.140 3.821 3.960 0.002 0.000 0.156 207 G HA3 -0.140 3.821 3.960 0.002 0.000 0.156 207 G C -0.080 174.816 174.900 -0.007 0.000 1.017 207 G CA -0.258 44.836 45.100 -0.010 0.000 0.686 207 G HN 0.230 nan 8.290 nan 0.000 0.503 208 R N -0.093 120.404 120.500 -0.003 0.000 2.668 208 R HA 0.387 4.728 4.340 0.002 0.000 0.272 208 R C -1.389 174.911 176.300 -0.000 0.000 1.019 208 R CA -0.955 55.144 56.100 -0.002 0.000 0.894 208 R CB 1.320 31.620 30.300 0.000 0.000 1.228 208 R HN 0.233 nan 8.270 nan 0.000 0.460 209 D N 2.100 122.500 120.400 0.001 0.000 2.417 209 D HA 0.011 4.652 4.640 0.002 0.000 0.250 209 D C 1.101 177.394 176.300 -0.011 0.000 1.166 209 D CA 0.114 54.116 54.000 0.003 0.000 0.881 209 D CB 0.887 41.688 40.800 0.002 0.000 1.164 209 D HN 0.478 nan 8.370 nan 0.000 0.467 210 L N 3.426 124.654 121.223 0.007 0.000 2.265 210 L HA -0.110 4.231 4.340 0.002 0.000 0.215 210 L C 2.236 179.030 176.870 -0.128 0.000 1.117 210 L CA 0.813 55.651 54.840 -0.002 0.000 0.782 210 L CB -0.116 42.009 42.059 0.110 0.000 0.914 210 L HN 0.392 nan 8.230 nan 0.000 0.441 211 R N -0.268 120.166 120.500 -0.110 0.000 2.323 211 R HA 0.009 4.350 4.340 0.002 0.000 0.198 211 R C 0.485 176.664 176.300 -0.203 0.000 0.988 211 R CA 0.539 56.494 56.100 -0.241 0.000 1.041 211 R CB 0.268 30.530 30.300 -0.065 0.000 0.926 211 R HN 0.102 nan 8.270 nan 0.000 0.476 212 K N 0.120 120.448 120.400 -0.119 0.000 3.123 212 K HA 0.196 4.517 4.320 0.002 0.000 0.209 212 K C -0.900 175.689 176.600 -0.019 0.000 1.132 212 K CA 0.032 56.287 56.287 -0.054 0.000 0.992 212 K CB 1.867 34.355 32.500 -0.019 0.000 0.773 212 K HN -0.101 nan 8.250 nan 0.000 0.458 213 T N 1.210 115.726 114.554 -0.063 0.000 2.921 213 T HA 0.567 4.918 4.350 0.002 0.000 0.297 213 T C -0.587 174.095 174.700 -0.030 0.000 1.013 213 T CA -0.478 61.609 62.100 -0.021 0.000 0.990 213 T CB 1.853 70.706 68.868 -0.025 0.000 1.023 213 T HN 0.051 nan 8.240 nan 0.000 0.447 214 L N 2.752 123.983 121.223 0.014 0.000 2.371 214 L HA 0.740 5.081 4.340 0.002 0.000 0.262 214 L C -1.061 175.829 176.870 0.033 0.000 1.006 214 L CA -1.220 53.626 54.840 0.010 0.000 0.818 214 L CB 2.489 44.571 42.059 0.038 0.000 1.354 214 L HN 0.614 nan 8.230 nan 0.000 0.415 215 I N 2.328 122.902 120.570 0.007 0.000 2.498 215 I HA 0.485 4.655 4.170 0.002 0.000 0.290 215 I C -1.659 174.469 176.117 0.019 0.000 1.032 215 I CA -0.660 60.654 61.300 0.024 0.000 1.073 215 I CB 1.945 39.951 38.000 0.009 0.000 1.251 215 I HN 0.490 nan 8.210 nan 0.000 0.426 216 L N 8.307 129.590 121.223 0.100 0.000 2.318 216 L HA 0.656 4.997 4.340 0.002 0.000 0.277 216 L C -1.486 175.464 176.870 0.133 0.000 1.008 216 L CA 0.309 55.229 54.840 0.133 0.000 0.846 216 L CB 0.816 42.999 42.059 0.206 0.000 1.220 216 L HN 0.658 nan 8.230 nan 0.000 0.423 217 D N 2.787 123.292 120.400 0.175 0.000 2.859 217 D HA 0.180 4.821 4.640 0.002 0.000 0.223 217 D C 0.306 176.743 176.300 0.228 0.000 1.218 217 D CA -0.244 53.878 54.000 0.203 0.000 0.850 217 D CB 1.674 42.632 40.800 0.263 0.000 1.656 217 D HN 0.681 nan 8.370 nan 0.000 0.484 218 N N 0.936 119.718 118.700 0.136 0.000 2.409 218 N HA -0.082 4.659 4.740 0.002 0.000 0.179 218 N C -0.188 175.371 175.510 0.083 0.000 1.032 218 N CA 0.135 53.248 53.050 0.105 0.000 0.898 218 N CB 0.239 38.758 38.487 0.052 0.000 0.971 218 N HN 0.007 nan 8.380 nan 0.000 0.441 219 S N 2.710 118.438 115.700 0.046 0.000 2.420 219 S HA 0.262 4.733 4.470 0.002 0.000 0.313 219 S C -1.719 172.721 174.600 -0.266 0.000 1.079 219 S CA -1.200 56.970 58.200 -0.050 0.000 1.104 219 S CB 2.033 65.218 63.200 -0.025 0.000 0.969 219 S HN 0.212 nan 8.310 nan 0.000 0.471 220 P HA -0.047 nan 4.420 nan 0.000 0.228 220 P C 1.083 177.933 177.300 -0.750 0.000 1.151 220 P CA 0.471 62.956 63.100 -1.027 0.000 0.770 220 P CB 0.109 31.543 31.700 -0.444 0.000 0.786 221 A N 0.515 123.124 122.820 -0.351 0.000 1.969 221 A HA -0.112 4.209 4.320 0.002 0.000 0.218 221 A C 2.407 179.910 177.584 -0.134 0.000 1.169 221 A CA 1.664 53.590 52.037 -0.184 0.000 0.635 221 A CB -1.426 17.523 19.000 -0.084 0.000 0.810 221 A HN 0.178 nan 8.150 nan 0.000 0.445 222 S N -0.858 114.749 115.700 -0.155 0.000 2.420 222 S HA -0.186 4.285 4.470 0.002 0.000 0.237 222 S C 1.046 175.675 174.600 0.049 0.000 1.023 222 S CA 1.696 59.872 58.200 -0.040 0.000 0.991 222 S CB -0.495 62.707 63.200 0.003 0.000 0.792 222 S HN 0.968 nan 8.310 nan 0.000 0.488 223 Y N -1.972 118.367 120.300 0.065 0.000 2.715 223 Y HA 0.578 5.129 4.550 0.002 0.000 0.255 223 Y C 0.884 176.843 175.900 0.099 0.000 1.139 223 Y CA -1.142 57.018 58.100 0.101 0.000 1.151 223 Y CB -0.852 37.661 38.460 0.090 0.000 1.201 223 Y HN 0.053 nan 8.280 nan 0.000 0.556 224 I N -0.135 120.486 120.570 0.085 0.000 2.454 224 I HA -0.221 3.950 4.170 0.002 0.000 0.254 224 I C 1.085 177.112 176.117 -0.150 0.000 1.156 224 I CA 1.497 62.770 61.300 -0.045 0.000 1.433 224 I CB 0.039 37.953 38.000 -0.143 0.000 1.082 224 I HN 0.279 nan 8.210 nan 0.000 0.432 225 F N -0.312 119.563 119.950 -0.125 0.000 2.558 225 F HA -0.012 4.516 4.527 0.001 0.000 0.298 225 F C 1.041 176.496 175.800 -0.576 0.000 1.119 225 F CA 0.797 58.593 58.000 -0.339 0.000 1.451 225 F CB -0.011 38.764 39.000 -0.374 0.000 1.091 225 F HN 0.141 nan 8.300 nan 0.000 0.563 226 H N -0.751 118.462 119.070 0.238 0.000 2.825 226 H HA 0.179 4.736 4.556 0.002 0.000 0.226 226 H C -1.948 173.483 175.328 0.172 0.000 1.414 226 H CA -0.977 55.184 56.048 0.189 0.000 1.198 226 H CB 0.134 30.011 29.762 0.192 0.000 2.013 226 H HN 0.051 nan 8.280 nan 0.000 0.530 227 P HA -0.106 nan 4.420 nan 0.000 0.233 227 P C 1.289 178.647 177.300 0.096 0.000 1.167 227 P CA 0.800 64.041 63.100 0.235 0.000 0.770 227 P CB 0.374 32.215 31.700 0.235 0.000 0.837 228 E N 0.489 120.764 120.200 0.126 0.000 2.427 228 E HA -0.109 4.242 4.350 0.002 0.000 0.196 228 E C 0.558 177.341 176.600 0.305 0.000 1.028 228 E CA 0.734 57.224 56.400 0.149 0.000 0.864 228 E CB -0.932 28.778 29.700 0.017 0.000 0.813 228 E HN 0.275 nan 8.360 nan 0.000 0.514 229 N N 0.782 119.628 118.700 0.243 0.000 2.270 229 N HA 0.170 4.911 4.740 0.002 0.000 0.198 229 N C -0.287 175.190 175.510 -0.055 0.000 1.117 229 N CA 0.335 53.457 53.050 0.121 0.000 0.845 229 N CB 0.993 39.554 38.487 0.123 0.000 0.980 229 N HN 0.219 nan 8.380 nan 0.000 0.486 230 A N 0.376 123.095 122.820 -0.168 0.000 2.309 230 A HA 0.497 4.818 4.320 0.002 0.000 0.298 230 A C -0.297 177.121 177.584 -0.276 0.000 1.165 230 A CA -0.381 51.394 52.037 -0.437 0.000 0.821 230 A CB 0.693 18.953 19.000 -1.233 0.000 1.102 230 A HN 0.030 nan 8.150 nan 0.000 0.500 231 V N 5.933 125.714 119.914 -0.222 0.000 2.311 231 V HA 0.297 4.418 4.120 0.002 0.000 0.275 231 V C -2.123 173.928 176.094 -0.072 0.000 1.022 231 V CA -1.329 60.885 62.300 -0.143 0.000 0.830 231 V CB 1.056 32.781 31.823 -0.164 0.000 1.012 231 V HN 0.818 nan 8.190 nan 0.000 0.452 232 P HA 0.385 nan 4.420 nan 0.000 0.272 232 P C -0.836 176.505 177.300 0.067 0.000 1.230 232 P CA -0.122 63.022 63.100 0.073 0.000 0.788 232 P CB 1.317 33.078 31.700 0.102 0.000 0.949 233 V N 0.939 120.909 119.914 0.093 0.000 3.000 233 V HA 0.182 4.303 4.120 0.002 0.000 0.300 233 V C -1.117 175.022 176.094 0.076 0.000 1.251 233 V CA -0.644 61.693 62.300 0.062 0.000 0.972 233 V CB 2.195 34.040 31.823 0.036 0.000 1.065 233 V HN 0.453 nan 8.190 nan 0.000 0.431 234 Q N 2.293 122.135 119.800 0.071 0.000 2.299 234 Q HA 0.469 4.810 4.340 0.002 0.000 0.246 234 Q C 0.153 176.204 176.000 0.085 0.000 0.935 234 Q CA -0.273 55.582 55.803 0.087 0.000 0.887 234 Q CB 1.421 30.218 28.738 0.098 0.000 1.223 234 Q HN 0.917 nan 8.270 nan 0.000 0.439 235 S N 1.185 116.927 115.700 0.070 0.000 2.568 235 S HA 0.160 4.631 4.470 0.002 0.000 0.282 235 S C -0.893 173.676 174.600 -0.052 0.000 1.338 235 S CA -0.503 57.673 58.200 -0.039 0.000 1.045 235 S CB 0.484 63.631 63.200 -0.090 0.000 0.873 235 S HN 0.568 nan 8.310 nan 0.000 0.516 236 W N 2.319 123.345 121.300 -0.457 0.000 2.785 236 W HA 0.644 5.304 4.660 0.001 0.000 0.333 236 W C -1.074 175.046 176.519 -0.664 0.000 1.062 236 W CA -1.093 56.055 57.345 -0.329 0.000 1.233 236 W CB 0.981 30.363 29.460 -0.130 0.000 1.413 236 W HN 0.612 nan 8.180 nan 0.000 0.489 237 F N 1.376 120.750 119.950 -0.961 0.000 2.268 237 F HA 0.171 4.699 4.527 0.001 0.000 0.262 237 F C 1.354 176.431 175.800 -1.206 0.000 0.910 237 F CA 0.419 57.814 58.000 -1.008 0.000 1.142 237 F CB 0.180 38.739 39.000 -0.734 0.000 1.229 237 F HN 0.256 nan 8.300 nan 0.000 0.781 238 D N -2.068 117.724 120.400 -1.012 0.000 2.557 238 D HA 0.057 4.698 4.640 0.002 0.000 0.317 238 D C -0.620 175.459 176.300 -0.368 0.000 1.403 238 D CA -0.096 53.462 54.000 -0.738 0.000 0.886 238 D CB -1.069 39.588 40.800 -0.238 0.000 1.363 238 D HN 0.027 nan 8.370 nan 0.000 0.458 239 D N 1.326 121.505 120.400 -0.368 0.000 2.342 239 D HA 0.021 4.662 4.640 0.002 0.000 0.260 239 D C 0.948 177.486 176.300 0.396 0.000 1.278 239 D CA -0.040 53.994 54.000 0.058 0.000 0.910 239 D CB 0.725 41.581 40.800 0.094 0.000 1.079 239 D HN -0.057 nan 8.370 nan 0.000 0.496 240 M N 3.057 122.824 119.600 0.277 0.000 2.618 240 M HA 0.080 4.561 4.480 0.002 0.000 0.240 240 M C 1.283 177.704 176.300 0.202 0.000 1.123 240 M CA 0.172 55.642 55.300 0.284 0.000 1.060 240 M CB -0.535 32.172 32.600 0.179 0.000 1.535 240 M HN 0.499 nan 8.290 nan 0.000 0.507 241 A N -0.367 122.572 122.820 0.197 0.000 2.308 241 A HA 0.017 4.338 4.320 0.002 0.000 0.217 241 A C 0.675 178.375 177.584 0.194 0.000 1.216 241 A CA -0.225 51.911 52.037 0.165 0.000 0.864 241 A CB -0.339 18.735 19.000 0.122 0.000 0.902 241 A HN 0.415 nan 8.150 nan 0.000 0.499 242 D N 1.103 121.660 120.400 0.261 0.000 2.425 242 D HA 0.072 4.713 4.640 0.002 0.000 0.247 242 D C 0.390 176.804 176.300 0.190 0.000 1.147 242 D CA 1.308 55.450 54.000 0.236 0.000 0.879 242 D CB 0.784 41.794 40.800 0.350 0.000 1.179 242 D HN 0.205 nan 8.370 nan 0.000 0.456 243 T N 0.294 114.927 114.554 0.132 0.000 3.393 243 T HA 0.146 4.497 4.350 0.002 0.000 0.298 243 T C 0.949 175.645 174.700 -0.007 0.000 1.004 243 T CA -0.596 61.548 62.100 0.074 0.000 0.956 243 T CB 0.528 69.404 68.868 0.013 0.000 1.182 243 T HN 0.364 nan 8.240 nan 0.000 0.497 244 E N 1.168 121.368 120.200 0.001 0.000 2.072 244 E HA -0.004 4.347 4.350 0.002 0.000 0.191 244 E C 1.778 178.326 176.600 -0.087 0.000 0.985 244 E CA 1.041 57.423 56.400 -0.029 0.000 0.801 244 E CB -0.077 29.616 29.700 -0.012 0.000 0.750 244 E HN 0.587 nan 8.360 nan 0.000 0.452 245 L N 0.472 121.599 121.223 -0.160 0.000 2.056 245 L HA -0.177 4.164 4.340 0.002 0.000 0.207 245 L C 2.672 179.514 176.870 -0.047 0.000 1.078 245 L CA 0.390 55.052 54.840 -0.296 0.000 0.749 245 L CB -0.450 41.364 42.059 -0.408 0.000 0.901 245 L HN 0.161 nan 8.230 nan 0.000 0.433 246 L N 0.509 121.697 121.223 -0.058 0.000 2.042 246 L HA -0.222 4.119 4.340 0.002 0.000 0.210 246 L C 2.145 178.981 176.870 -0.055 0.000 1.076 246 L CA 1.875 56.631 54.840 -0.140 0.000 0.749 246 L CB -0.710 40.991 42.059 -0.597 0.000 0.893 246 L HN 0.259 nan 8.230 nan 0.000 0.432 247 N N -0.789 117.883 118.700 -0.047 0.000 2.457 247 N HA -0.034 4.707 4.740 0.002 0.000 0.180 247 N C 1.769 177.312 175.510 0.055 0.000 1.050 247 N CA 0.918 53.964 53.050 -0.008 0.000 0.906 247 N CB -0.144 38.333 38.487 -0.017 0.000 0.968 247 N HN 0.397 nan 8.380 nan 0.000 0.445 248 L N 0.487 121.777 121.223 0.111 0.000 2.395 248 L HA 0.098 4.439 4.340 0.002 0.000 0.218 248 L C 1.868 178.978 176.870 0.400 0.000 1.130 248 L CA 0.177 55.161 54.840 0.241 0.000 0.826 248 L CB -0.141 42.110 42.059 0.320 0.000 0.941 248 L HN 0.086 nan 8.230 nan 0.000 0.451 249 I N 0.824 121.592 120.570 0.329 0.000 2.091 249 I HA -0.228 3.943 4.170 0.002 0.000 0.239 249 I C -0.244 176.006 176.117 0.222 0.000 1.061 249 I CA 1.496 62.966 61.300 0.284 0.000 1.317 249 I CB -2.070 36.031 38.000 0.168 0.000 1.031 249 I HN 0.237 nan 8.210 nan 0.000 0.401 250 P HA -0.125 nan 4.420 nan 0.000 0.221 250 P C 1.752 179.112 177.300 0.100 0.000 1.145 250 P CA 1.455 64.614 63.100 0.098 0.000 0.795 250 P CB -0.049 31.682 31.700 0.053 0.000 0.775 251 I N -1.381 119.248 120.570 0.098 0.000 2.193 251 I HA -0.157 4.014 4.170 0.002 0.000 0.240 251 I C 2.376 178.484 176.117 -0.015 0.000 1.084 251 I CA 1.356 62.651 61.300 -0.008 0.000 1.365 251 I CB -1.109 36.826 38.000 -0.108 0.000 1.064 251 I HN -0.220 nan 8.210 nan 0.000 0.410 252 F N 0.984 121.003 119.950 0.115 0.000 2.091 252 F HA -0.268 4.259 4.527 0.001 0.000 0.299 252 F C 2.526 178.493 175.800 0.279 0.000 1.103 252 F CA 1.737 59.854 58.000 0.195 0.000 1.228 252 F CB -0.634 38.442 39.000 0.125 0.000 0.984 252 F HN 0.097 nan 8.300 nan 0.000 0.477 253 E N -0.154 120.251 120.200 0.343 0.000 2.114 253 E HA -0.320 4.031 4.350 0.002 0.000 0.199 253 E C 2.032 178.704 176.600 0.120 0.000 1.008 253 E CA 1.739 58.247 56.400 0.180 0.000 0.810 253 E CB -0.250 29.511 29.700 0.101 0.000 0.739 253 E HN 0.468 nan 8.360 nan 0.000 0.456 254 E N 0.718 120.983 120.200 0.108 0.000 2.051 254 E HA -0.171 4.180 4.350 0.002 0.000 0.192 254 E C 1.933 178.571 176.600 0.063 0.000 0.991 254 E CA 0.939 57.373 56.400 0.057 0.000 0.799 254 E CB -0.046 29.674 29.700 0.032 0.000 0.748 254 E HN 0.192 nan 8.360 nan 0.000 0.449 255 L N 0.758 122.048 121.223 0.111 0.000 2.291 255 L HA -0.080 4.261 4.340 0.002 0.000 0.214 255 L C 2.537 179.513 176.870 0.177 0.000 1.120 255 L CA 0.981 55.898 54.840 0.129 0.000 0.799 255 L CB -0.385 41.742 42.059 0.113 0.000 0.925 255 L HN 0.238 nan 8.230 nan 0.000 0.446 256 S N -0.328 115.472 115.700 0.167 0.000 2.442 256 S HA -0.106 4.365 4.470 0.002 0.000 0.236 256 S C 1.762 176.238 174.600 -0.207 0.000 1.007 256 S CA 1.022 59.083 58.200 -0.231 0.000 0.965 256 S CB -0.531 62.339 63.200 -0.550 0.000 0.773 256 S HN 0.423 nan 8.310 nan 0.000 0.504 257 G N 0.365 109.112 108.800 -0.088 0.000 3.233 257 G HA2 0.566 4.527 3.960 0.002 0.000 0.234 257 G HA3 0.566 4.527 3.960 0.002 0.000 0.234 257 G C 0.344 175.219 174.900 -0.043 0.000 1.137 257 G CA 0.054 45.107 45.100 -0.078 0.000 0.763 257 G HN 0.770 nan 8.290 nan 0.000 0.549 258 A N 0.312 123.121 122.820 -0.018 0.000 2.498 258 A HA 0.438 4.758 4.320 0.002 0.000 0.239 258 A C 1.167 178.741 177.584 -0.017 0.000 1.068 258 A CA 0.015 52.047 52.037 -0.008 0.000 0.766 258 A CB 0.525 19.528 19.000 0.005 0.000 1.003 258 A HN 0.189 nan 8.150 nan 0.000 0.497 259 E N 0.126 120.317 120.200 -0.016 0.000 2.452 259 E HA 0.025 4.376 4.350 0.002 0.000 0.197 259 E C -0.532 176.054 176.600 -0.023 0.000 1.022 259 E CA 0.459 56.849 56.400 -0.017 0.000 0.890 259 E CB 0.507 30.201 29.700 -0.011 0.000 0.918 259 E HN 0.695 nan 8.360 nan 0.000 0.496 260 D N 0.329 120.713 120.400 -0.028 0.000 2.602 260 D HA 0.027 4.668 4.640 0.002 0.000 0.245 260 D C 1.136 177.389 176.300 -0.078 0.000 1.325 260 D CA -0.252 53.718 54.000 -0.050 0.000 0.952 260 D CB 1.803 42.609 40.800 0.010 0.000 1.317 260 D HN -0.147 nan 8.370 nan 0.000 0.577 261 V N 2.792 122.594 119.914 -0.186 0.000 2.720 261 V HA -0.149 3.972 4.120 0.002 0.000 0.256 261 V C 1.540 177.552 176.094 -0.137 0.000 1.082 261 V CA 1.113 63.306 62.300 -0.179 0.000 1.101 261 V CB -1.290 30.399 31.823 -0.224 0.000 0.693 261 V HN 0.533 nan 8.190 nan 0.000 0.479 262 Y N 1.690 122.000 120.300 0.016 0.000 2.184 262 Y HA -0.122 4.429 4.550 0.002 0.000 0.290 262 Y C 2.994 178.897 175.900 0.005 0.000 1.129 262 Y CA 1.696 59.803 58.100 0.011 0.000 1.144 262 Y CB -0.788 37.683 38.460 0.017 0.000 0.995 262 Y HN 0.212 nan 8.280 nan 0.000 0.513 263 T N -0.672 113.968 114.554 0.144 0.000 2.652 263 T HA -0.204 4.147 4.350 0.002 0.000 0.267 263 T C 2.077 176.806 174.700 0.047 0.000 1.039 263 T CA 1.787 63.936 62.100 0.081 0.000 1.153 263 T CB -0.483 68.418 68.868 0.056 0.000 0.863 263 T HN 0.250 nan 8.240 nan 0.000 0.428 264 S N 1.361 117.076 115.700 0.026 0.000 2.368 264 S HA 0.058 4.529 4.470 0.002 0.000 0.224 264 S C 2.093 176.696 174.600 0.004 0.000 1.029 264 S CA 0.758 58.964 58.200 0.010 0.000 0.988 264 S CB -0.527 62.675 63.200 0.003 0.000 0.838 264 S HN 0.318 nan 8.310 nan 0.000 0.462 265 L N 1.322 122.548 121.223 0.005 0.000 2.081 265 L HA -0.141 4.200 4.340 0.002 0.000 0.212 265 L C 2.740 179.617 176.870 0.013 0.000 1.080 265 L CA 1.190 56.029 54.840 -0.003 0.000 0.754 265 L CB -1.274 40.793 42.059 0.014 0.000 0.893 265 L HN 0.428 nan 8.230 nan 0.000 0.433 266 G N 0.257 109.079 108.800 0.036 0.000 2.553 266 G HA2 -0.311 3.650 3.960 0.002 0.000 0.218 266 G HA3 -0.311 3.650 3.960 0.002 0.000 0.218 266 G C 1.256 176.165 174.900 0.015 0.000 1.195 266 G CA 0.954 46.072 45.100 0.031 0.000 0.779 266 G HN 0.623 nan 8.290 nan 0.000 0.577 267 Q N -0.082 119.725 119.800 0.012 0.000 2.253 267 Q HA 0.343 4.684 4.340 0.002 0.000 0.210 267 Q C 1.213 177.213 176.000 -0.000 0.000 0.907 267 Q CA 0.041 55.848 55.803 0.006 0.000 0.948 267 Q CB 0.198 28.940 28.738 0.008 0.000 1.033 267 Q HN 0.414 nan 8.270 nan 0.000 0.471 268 L N -0.361 120.859 121.223 -0.006 0.000 2.624 268 L HA 0.290 4.631 4.340 0.002 0.000 0.222 268 L C 0.993 177.856 176.870 -0.012 0.000 1.046 268 L CA 0.555 55.387 54.840 -0.013 0.000 0.872 268 L CB 0.072 42.114 42.059 -0.029 0.000 1.190 268 L HN 0.035 nan 8.230 nan 0.000 0.487 269 R N 0.000 120.494 120.500 -0.011 0.000 2.786 269 R HA 0.000 4.341 4.340 0.002 0.000 0.208 269 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 269 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535