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 3kot_1_A DATA FIRST_RESID 93 DATA SEQUENCE QEKLKIGVVG VFAIGCLFPL LSDFKRSYPH IDLHISTHNN RVDPAAEGLD DATA SEQUENCE YTIRYGGGAW HDTDAQYLCS ALMSPLCSPT LASQIQTPAD ILKFPLLRSY DATA SEQUENCE RRDEWALWMQ TVGEAPPSPT HNVMVFDSAV TMLEAAQAGM GVAIAPVRMF DATA SEQUENCE THLLSSERIV QPFLTQIDLG SFWITRLQSR PETPAMREFS RWLTGVLH 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 93 Q HA 0.000 nan 4.340 nan 0.000 0.214 93 Q C 0.000 176.041 176.000 0.069 0.000 1.003 93 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 93 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 94 E N 1.583 121.834 120.200 0.084 0.000 2.146 94 E HA 0.282 4.631 4.350 -0.002 0.000 0.282 94 E C -0.402 176.223 176.600 0.042 0.000 0.989 94 E CA -0.502 55.937 56.400 0.065 0.000 0.799 94 E CB 1.882 31.640 29.700 0.098 0.000 1.088 94 E HN 0.201 nan 8.360 nan 0.000 0.397 95 K N 3.353 123.755 120.400 0.005 0.000 2.350 95 K HA 0.208 4.527 4.320 -0.002 0.000 0.279 95 K C -1.048 175.513 176.600 -0.065 0.000 1.027 95 K CA -0.365 55.896 56.287 -0.043 0.000 0.969 95 K CB 0.449 32.859 32.500 -0.149 0.000 0.954 95 K HN 0.265 nan 8.250 nan 0.000 0.474 96 L N 4.089 125.281 121.223 -0.051 0.000 2.439 96 L HA 0.379 4.718 4.340 -0.002 0.000 0.270 96 L C -1.457 175.354 176.870 -0.098 0.000 0.972 96 L CA -0.236 54.547 54.840 -0.095 0.000 0.836 96 L CB 1.631 43.639 42.059 -0.086 0.000 1.255 96 L HN 0.621 nan 8.230 nan 0.000 0.404 97 K N 6.004 126.320 120.400 -0.139 0.000 2.307 97 K HA 0.696 5.015 4.320 -0.002 0.000 0.263 97 K C -1.556 174.991 176.600 -0.088 0.000 0.973 97 K CA -0.474 55.759 56.287 -0.090 0.000 0.846 97 K CB 0.939 33.369 32.500 -0.118 0.000 1.100 97 K HN 0.709 nan 8.250 nan 0.000 0.438 98 I N 2.831 123.366 120.570 -0.059 0.000 2.499 98 I HA 0.292 4.461 4.170 -0.002 0.000 0.288 98 I C 0.036 176.175 176.117 0.037 0.000 1.048 98 I CA -1.018 60.255 61.300 -0.046 0.000 1.062 98 I CB 2.240 40.122 38.000 -0.197 0.000 1.238 98 I HN 0.708 nan 8.210 nan 0.000 0.426 99 G N 5.807 114.662 108.800 0.092 0.000 2.347 99 G HA2 0.585 4.544 3.960 -0.002 0.000 0.314 99 G HA3 0.585 4.544 3.960 -0.002 0.000 0.314 99 G C -0.807 174.232 174.900 0.232 0.000 1.126 99 G CA -0.288 44.933 45.100 0.202 0.000 0.929 99 G HN 0.319 nan 8.290 nan 0.000 0.441 100 V N 3.507 123.437 119.914 0.027 0.000 2.448 100 V HA 0.272 4.391 4.120 -0.002 0.000 0.295 100 V C 0.542 176.304 176.094 -0.554 0.000 1.025 100 V CA -0.976 61.244 62.300 -0.133 0.000 0.859 100 V CB 1.653 33.476 31.823 -0.000 0.000 0.988 100 V HN 0.597 nan 8.190 nan 0.000 0.431 101 V N 5.695 125.255 119.914 -0.590 0.000 2.557 101 V HA 0.171 4.290 4.120 -0.002 0.000 0.301 101 V C 1.670 177.631 176.094 -0.221 0.000 1.026 101 V CA 1.415 63.427 62.300 -0.479 0.000 1.137 101 V CB 1.001 32.828 31.823 0.007 0.000 0.917 101 V HN 1.081 nan 8.190 nan 0.000 0.484 102 G N 4.975 113.658 108.800 -0.196 0.000 2.513 102 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.219 102 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.219 102 G C 1.500 176.302 174.900 -0.164 0.000 1.160 102 G CA 1.254 46.260 45.100 -0.156 0.000 0.767 102 G HN 0.874 nan 8.290 nan 0.000 0.571 103 V N -0.171 119.702 119.914 -0.069 0.000 2.392 103 V HA -0.116 4.003 4.120 -0.002 0.000 0.249 103 V C 2.313 178.238 176.094 -0.281 0.000 1.059 103 V CA 2.367 64.594 62.300 -0.123 0.000 1.051 103 V CB -0.369 31.476 31.823 0.036 0.000 0.658 103 V HN 0.376 nan 8.190 nan 0.000 0.455 104 F N 0.806 120.507 119.950 -0.415 0.000 2.234 104 F HA 0.100 4.626 4.527 -0.002 0.000 0.296 104 F C 2.213 177.692 175.800 -0.536 0.000 1.089 104 F CA 1.396 59.021 58.000 -0.625 0.000 1.343 104 F CB -0.541 38.041 39.000 -0.696 0.000 1.040 104 F HN 0.198 nan 8.300 nan 0.000 0.498 105 A N 0.885 123.437 122.820 -0.446 0.000 1.865 105 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 105 A C 2.141 179.073 177.584 -1.087 0.000 1.191 105 A CA 2.017 53.493 52.037 -0.935 0.000 0.623 105 A CB -1.009 17.300 19.000 -1.153 0.000 0.826 105 A HN 0.364 nan 8.150 nan 0.000 0.444 106 I N -0.389 119.744 120.570 -0.727 0.000 2.353 106 I HA -0.117 4.052 4.170 -0.002 0.000 0.248 106 I C 2.531 178.369 176.117 -0.465 0.000 1.119 106 I CA 1.582 62.590 61.300 -0.486 0.000 1.417 106 I CB -1.892 35.922 38.000 -0.309 0.000 1.078 106 I HN 0.371 nan 8.210 nan 0.000 0.421 107 G N -1.408 107.086 108.800 -0.510 0.000 2.683 107 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.213 107 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.213 107 G C 1.562 176.168 174.900 -0.490 0.000 1.142 107 G CA 0.775 45.606 45.100 -0.449 0.000 0.793 107 G HN 0.470 nan 8.290 nan 0.000 0.534 108 C N -1.664 117.219 119.300 -0.696 0.000 2.958 108 C HA 0.372 4.831 4.460 -0.002 0.000 0.402 108 C C 2.241 176.889 174.990 -0.572 0.000 1.718 108 C CA 0.619 59.183 59.018 -0.757 0.000 2.267 108 C CB -0.623 26.325 27.740 -1.320 0.000 2.382 108 C HN 0.222 nan 8.230 nan 0.000 0.598 109 L N 1.372 122.190 121.223 -0.674 0.000 2.027 109 L HA 0.137 4.476 4.340 -0.002 0.000 0.206 109 L C 2.104 179.070 176.870 0.160 0.000 1.074 109 L CA 2.460 57.210 54.840 -0.151 0.000 0.745 109 L CB -1.005 41.089 42.059 0.059 0.000 0.898 109 L HN 0.359 nan 8.230 nan 0.000 0.433 110 F N 0.534 120.426 119.950 -0.097 0.000 2.095 110 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 110 F C -0.005 175.779 175.800 -0.027 0.000 1.104 110 F CA 1.060 59.032 58.000 -0.047 0.000 1.232 110 F CB -2.793 36.157 39.000 -0.083 0.000 0.987 110 F HN 0.208 nan 8.300 nan 0.000 0.475 111 P HA -0.149 nan 4.420 nan 0.000 0.218 111 P C 1.648 179.008 177.300 0.099 0.000 1.146 111 P CA 1.427 64.563 63.100 0.060 0.000 0.813 111 P CB -0.123 31.571 31.700 -0.011 0.000 0.778 112 L N -2.397 118.924 121.223 0.163 0.000 2.585 112 L HA 0.117 4.456 4.340 -0.002 0.000 0.226 112 L C 2.067 179.185 176.870 0.412 0.000 1.113 112 L CA -0.001 55.013 54.840 0.289 0.000 0.876 112 L CB -0.480 41.759 42.059 0.300 0.000 1.072 112 L HN -0.070 nan 8.230 nan 0.000 0.468 113 L N 0.092 121.484 121.223 0.281 0.000 2.131 113 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 113 L C 2.841 179.769 176.870 0.098 0.000 1.092 113 L CA 1.627 56.580 54.840 0.188 0.000 0.759 113 L CB -0.459 41.681 42.059 0.135 0.000 0.903 113 L HN 0.429 nan 8.230 nan 0.000 0.435 114 S N -1.274 114.474 115.700 0.080 0.000 2.423 114 S HA -0.236 4.233 4.470 -0.002 0.000 0.231 114 S C 1.583 176.198 174.600 0.025 0.000 1.014 114 S CA 1.401 59.618 58.200 0.029 0.000 0.965 114 S CB -0.357 62.855 63.200 0.020 0.000 0.785 114 S HN 0.450 nan 8.310 nan 0.000 0.495 115 D N 0.471 120.942 120.400 0.119 0.000 2.144 115 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 115 D C 1.553 177.853 176.300 0.001 0.000 0.978 115 D CA 0.854 54.958 54.000 0.173 0.000 0.833 115 D CB -0.359 40.678 40.800 0.395 0.000 0.961 115 D HN 0.395 nan 8.370 nan 0.000 0.470 116 F N 1.193 120.838 119.950 -0.508 0.000 2.102 116 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 116 F C 2.364 177.893 175.800 -0.451 0.000 1.105 116 F CA 2.501 59.809 58.000 -1.153 0.000 1.239 116 F CB -0.759 37.282 39.000 -1.598 0.000 0.991 116 F HN -0.003 nan 8.300 nan 0.000 0.474 117 K N 1.102 121.274 120.400 -0.380 0.000 2.103 117 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 117 K C 2.273 178.694 176.600 -0.299 0.000 1.048 117 K CA 1.684 57.766 56.287 -0.341 0.000 0.930 117 K CB -1.177 31.237 32.500 -0.143 0.000 0.716 117 K HN 0.546 nan 8.250 nan 0.000 0.444 118 R N 0.270 120.639 120.500 -0.219 0.000 2.070 118 R HA -0.101 4.238 4.340 -0.002 0.000 0.233 118 R C 2.449 178.607 176.300 -0.236 0.000 1.137 118 R CA 2.081 58.082 56.100 -0.164 0.000 0.945 118 R CB -0.373 29.878 30.300 -0.081 0.000 0.845 118 R HN 0.449 nan 8.270 nan 0.000 0.430 119 S N -0.834 114.671 115.700 -0.324 0.000 2.383 119 S HA -0.081 4.388 4.470 -0.002 0.000 0.227 119 S C -0.036 174.081 174.600 -0.805 0.000 1.026 119 S CA 0.929 58.820 58.200 -0.515 0.000 0.981 119 S CB 0.042 62.972 63.200 -0.450 0.000 0.818 119 S HN 0.421 nan 8.310 nan 0.000 0.472 120 Y N 0.124 120.129 120.300 -0.491 0.000 2.490 120 Y HA 0.333 4.882 4.550 -0.001 0.000 0.346 120 Y C -2.315 173.198 175.900 -0.646 0.000 1.023 120 Y CA -1.976 55.786 58.100 -0.562 0.000 1.142 120 Y CB 0.913 38.913 38.460 -0.766 0.000 1.126 120 Y HN 0.098 nan 8.280 nan 0.000 0.647 121 P HA -0.194 nan 4.420 nan 0.000 0.222 121 P C 1.225 178.482 177.300 -0.072 0.000 1.147 121 P CA 1.651 64.671 63.100 -0.134 0.000 0.790 121 P CB 0.036 31.714 31.700 -0.037 0.000 0.780 122 H N -1.454 117.592 119.070 -0.040 0.000 2.556 122 H HA 0.142 4.697 4.556 -0.002 0.000 0.268 122 H C 0.565 175.908 175.328 0.025 0.000 0.996 122 H CA -0.006 56.042 56.048 0.001 0.000 1.157 122 H CB -0.796 28.980 29.762 0.024 0.000 1.355 122 H HN 0.155 nan 8.280 nan 0.000 0.597 123 I N 2.165 122.540 120.570 -0.326 0.000 2.331 123 I HA 0.041 4.210 4.170 -0.002 0.000 0.292 123 I C -0.343 175.782 176.117 0.013 0.000 0.998 123 I CA -0.554 60.671 61.300 -0.125 0.000 1.267 123 I CB 1.358 39.318 38.000 -0.066 0.000 1.386 123 I HN -0.085 nan 8.210 nan 0.000 0.476 124 D N 6.232 126.675 120.400 0.071 0.000 2.422 124 D HA 0.251 4.890 4.640 -0.002 0.000 0.227 124 D C -0.699 175.727 176.300 0.211 0.000 1.190 124 D CA -0.359 53.715 54.000 0.122 0.000 0.905 124 D CB 0.556 41.455 40.800 0.163 0.000 1.034 124 D HN 0.196 nan 8.370 nan 0.000 0.507 125 L N 5.015 126.332 121.223 0.156 0.000 2.260 125 L HA 0.270 4.609 4.340 -0.002 0.000 0.289 125 L C -0.806 176.119 176.870 0.091 0.000 1.057 125 L CA -0.252 54.667 54.840 0.132 0.000 0.811 125 L CB 0.564 42.691 42.059 0.114 0.000 1.184 125 L HN 0.438 nan 8.230 nan 0.000 0.429 126 H N 7.063 126.101 119.070 -0.054 0.000 2.746 126 H HA 0.328 4.883 4.556 -0.002 0.000 0.269 126 H C -0.394 174.912 175.328 -0.037 0.000 1.248 126 H CA -0.556 55.468 56.048 -0.040 0.000 1.258 126 H CB 0.684 30.426 29.762 -0.035 0.000 1.441 126 H HN 0.520 nan 8.280 nan 0.000 0.508 127 I N 3.098 123.694 120.570 0.043 0.000 2.365 127 I HA 0.082 4.251 4.170 -0.002 0.000 0.291 127 I C 0.452 176.622 176.117 0.089 0.000 1.004 127 I CA -0.155 61.185 61.300 0.067 0.000 1.311 127 I CB 1.273 39.334 38.000 0.103 0.000 1.401 127 I HN 0.482 nan 8.210 nan 0.000 0.491 128 S N 3.305 119.069 115.700 0.107 0.000 2.569 128 S HA 0.699 5.168 4.470 -0.002 0.000 0.280 128 S C -0.428 174.239 174.600 0.111 0.000 1.111 128 S CA -0.705 57.560 58.200 0.109 0.000 0.887 128 S CB 2.069 65.326 63.200 0.096 0.000 1.095 128 S HN 0.664 nan 8.310 nan 0.000 0.476 129 T N -0.645 113.964 114.554 0.092 0.000 2.945 129 T HA 0.855 5.204 4.350 -0.002 0.000 0.286 129 T C -0.491 174.235 174.700 0.044 0.000 1.025 129 T CA -0.523 61.579 62.100 0.003 0.000 1.039 129 T CB 0.923 69.788 68.868 -0.005 0.000 1.068 129 T HN 1.159 nan 8.240 nan 0.000 0.497 130 H N -0.410 118.680 119.070 0.034 0.000 2.943 130 H HA 0.615 5.170 4.556 -0.002 0.000 0.323 130 H C -0.165 175.178 175.328 0.025 0.000 1.296 130 H CA -1.021 55.042 56.048 0.024 0.000 1.155 130 H CB 0.532 30.302 29.762 0.014 0.000 1.882 130 H HN 0.522 nan 8.280 nan 0.000 0.553 131 N N 0.018 118.851 118.700 0.222 0.000 2.321 131 N HA 0.099 4.838 4.740 -0.002 0.000 0.242 131 N C -0.164 175.443 175.510 0.161 0.000 1.141 131 N CA 0.044 53.165 53.050 0.118 0.000 0.864 131 N CB -0.188 38.319 38.487 0.035 0.000 1.100 131 N HN 0.838 nan 8.380 nan 0.000 0.510 132 N N -0.441 118.510 118.700 0.419 0.000 2.972 132 N HA -0.217 4.522 4.740 -0.002 0.000 0.225 132 N C -1.030 174.553 175.510 0.121 0.000 0.883 132 N CA 0.906 54.154 53.050 0.330 0.000 1.010 132 N CB -0.824 37.799 38.487 0.227 0.000 1.052 132 N HN 0.422 nan 8.380 nan 0.000 0.598 133 R N 0.325 120.858 120.500 0.054 0.000 2.287 133 R HA 0.647 4.986 4.340 -0.002 0.000 0.316 133 R C -1.227 175.027 176.300 -0.075 0.000 1.050 133 R CA -0.342 55.747 56.100 -0.020 0.000 0.983 133 R CB 1.735 32.016 30.300 -0.031 0.000 1.140 133 R HN 0.065 nan 8.270 nan 0.000 0.528 134 V N 1.762 121.577 119.914 -0.164 0.000 2.971 134 V HA 0.381 4.500 4.120 -0.002 0.000 0.309 134 V C -1.631 174.359 176.094 -0.173 0.000 1.130 134 V CA -0.732 61.427 62.300 -0.236 0.000 0.964 134 V CB 2.531 33.995 31.823 -0.598 0.000 1.029 134 V HN 0.597 nan 8.190 nan 0.000 0.427 135 D N 6.661 126.987 120.400 -0.122 0.000 2.460 135 D HA 0.477 5.116 4.640 -0.002 0.000 0.232 135 D C -1.745 174.501 176.300 -0.091 0.000 1.079 135 D CA -1.967 51.980 54.000 -0.088 0.000 0.864 135 D CB 2.352 43.123 40.800 -0.048 0.000 1.048 135 D HN 0.337 nan 8.370 nan 0.000 0.523 136 P HA -0.099 nan 4.420 nan 0.000 0.217 136 P C 1.149 178.412 177.300 -0.062 0.000 1.150 136 P CA 0.759 63.805 63.100 -0.090 0.000 0.832 136 P CB 0.318 31.958 31.700 -0.100 0.000 0.787 137 A N 0.862 123.651 122.820 -0.052 0.000 1.865 137 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 137 A C 2.513 180.077 177.584 -0.034 0.000 1.191 137 A CA 2.472 54.485 52.037 -0.039 0.000 0.623 137 A CB -1.620 17.363 19.000 -0.030 0.000 0.826 137 A HN 0.222 nan 8.150 nan 0.000 0.444 138 A N -0.439 122.362 122.820 -0.031 0.000 1.933 138 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 138 A C 1.863 179.433 177.584 -0.022 0.000 1.175 138 A CA 1.593 53.616 52.037 -0.023 0.000 0.628 138 A CB -0.455 18.533 19.000 -0.019 0.000 0.814 138 A HN 0.637 nan 8.150 nan 0.000 0.444 139 E N -1.407 118.776 120.200 -0.028 0.000 2.481 139 E HA 0.210 4.559 4.350 -0.002 0.000 0.195 139 E C 0.959 177.544 176.600 -0.025 0.000 1.047 139 E CA 0.261 56.649 56.400 -0.020 0.000 0.867 139 E CB -0.128 29.561 29.700 -0.018 0.000 0.858 139 E HN 0.738 nan 8.360 nan 0.000 0.513 140 G N 2.094 110.872 108.800 -0.035 0.000 2.246 140 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.273 140 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.273 140 G C 0.101 174.967 174.900 -0.057 0.000 1.055 140 G CA 0.049 45.122 45.100 -0.045 0.000 0.851 140 G HN 0.140 nan 8.290 nan 0.000 0.500 141 L N -0.305 120.886 121.223 -0.054 0.000 2.395 141 L HA 0.341 4.680 4.340 -0.002 0.000 0.269 141 L C 1.281 178.097 176.870 -0.089 0.000 1.133 141 L CA -0.843 53.963 54.840 -0.057 0.000 0.812 141 L CB 0.546 42.584 42.059 -0.035 0.000 1.125 141 L HN 0.040 nan 8.230 nan 0.000 0.452 142 D N 0.540 120.865 120.400 -0.125 0.000 2.146 142 D HA -0.035 4.604 4.640 -0.002 0.000 0.209 142 D C -0.138 176.019 176.300 -0.239 0.000 0.973 142 D CA 1.660 55.524 54.000 -0.226 0.000 0.860 142 D CB 0.220 40.837 40.800 -0.305 0.000 1.015 142 D HN 0.220 nan 8.370 nan 0.000 0.465 143 Y N -0.063 120.188 120.300 -0.083 0.000 2.549 143 Y HA 0.393 4.941 4.550 -0.002 0.000 0.339 143 Y C -0.008 175.854 175.900 -0.063 0.000 1.053 143 Y CA -0.861 57.199 58.100 -0.067 0.000 1.105 143 Y CB 2.062 40.486 38.460 -0.061 0.000 1.258 143 Y HN -0.370 nan 8.280 nan 0.000 0.478 144 T N 3.681 118.320 114.554 0.143 0.000 2.840 144 T HA 0.542 4.891 4.350 -0.002 0.000 0.287 144 T C -0.506 174.204 174.700 0.016 0.000 0.991 144 T CA -0.496 61.635 62.100 0.052 0.000 0.964 144 T CB 0.461 69.276 68.868 -0.088 0.000 0.954 144 T HN 0.314 nan 8.240 nan 0.000 0.438 145 I N 5.174 125.781 120.570 0.062 0.000 2.315 145 I HA 0.518 4.687 4.170 -0.002 0.000 0.291 145 I C 0.635 176.788 176.117 0.061 0.000 1.006 145 I CA -0.563 60.706 61.300 -0.050 0.000 1.265 145 I CB 0.536 38.426 38.000 -0.184 0.000 1.387 145 I HN 0.534 nan 8.210 nan 0.000 0.475 146 R N 5.498 126.043 120.500 0.075 0.000 2.831 146 R HA 0.460 4.799 4.340 -0.002 0.000 0.266 146 R C -1.863 174.640 176.300 0.338 0.000 1.051 146 R CA -0.971 55.258 56.100 0.215 0.000 0.943 146 R CB 1.793 32.093 30.300 -0.001 0.000 1.228 146 R HN 0.444 nan 8.270 nan 0.000 0.467 147 Y N 0.024 120.443 120.300 0.197 0.000 2.341 147 Y HA 0.638 5.187 4.550 -0.002 0.000 0.337 147 Y C -0.158 175.898 175.900 0.260 0.000 1.014 147 Y CA 0.729 58.839 58.100 0.017 0.000 1.111 147 Y CB 1.863 40.218 38.460 -0.175 0.000 1.194 147 Y HN 1.085 nan 8.280 nan 0.000 0.462 148 G N 2.262 110.973 108.800 -0.150 0.000 2.367 148 G HA2 0.262 4.221 3.960 -0.002 0.000 0.272 148 G HA3 0.262 4.221 3.960 -0.002 0.000 0.272 148 G C -0.086 174.640 174.900 -0.291 0.000 1.271 148 G CA -0.269 44.738 45.100 -0.154 0.000 0.893 148 G HN 1.005 nan 8.290 nan 0.000 0.485 149 G N -0.976 107.419 108.800 -0.675 0.000 3.126 149 G HA2 0.509 4.468 3.960 -0.002 0.000 0.224 149 G HA3 0.509 4.468 3.960 -0.002 0.000 0.224 149 G C 1.403 175.772 174.900 -0.884 0.000 1.142 149 G CA 1.606 46.387 45.100 -0.531 0.000 0.759 149 G HN 2.385 nan 8.290 nan 0.000 0.550 150 G N -0.902 106.801 108.800 -1.829 0.000 2.176 150 G HA2 0.021 3.980 3.960 -0.002 0.000 0.253 150 G HA3 0.021 3.980 3.960 -0.002 0.000 0.253 150 G C 0.746 175.017 174.900 -1.048 0.000 0.979 150 G CA 0.360 44.204 45.100 -2.092 0.000 0.641 150 G HN 1.398 nan 8.290 nan 0.000 0.530 151 A N 0.498 122.714 122.820 -1.007 0.000 3.106 151 A HA 0.555 4.874 4.320 -0.002 0.000 0.306 151 A C 0.526 177.705 177.584 -0.675 0.000 1.192 151 A CA -0.480 51.170 52.037 -0.645 0.000 0.994 151 A CB -0.224 18.461 19.000 -0.525 0.000 1.107 151 A HN 0.457 nan 8.150 nan 0.000 0.585 152 W N 1.189 122.251 121.300 -0.397 0.000 2.216 152 W HA 0.166 4.825 4.660 -0.002 0.000 0.326 152 W C 0.075 176.428 176.519 -0.276 0.000 1.319 152 W CA 0.117 57.268 57.345 -0.323 0.000 1.213 152 W CB 0.201 29.536 29.460 -0.209 0.000 1.171 152 W HN 0.452 nan 8.180 nan 0.000 0.557 153 H N 2.390 121.520 119.070 0.100 0.000 2.615 153 H HA -0.027 4.528 4.556 -0.002 0.000 0.363 153 H C 0.557 175.921 175.328 0.060 0.000 1.148 153 H CA 0.368 56.446 56.048 0.049 0.000 1.401 153 H CB 0.608 30.384 29.762 0.024 0.000 1.461 153 H HN 0.405 nan 8.280 nan 0.000 0.588 154 D N 0.893 121.398 120.400 0.174 0.000 2.811 154 D HA -0.152 4.487 4.640 -0.002 0.000 0.231 154 D C -0.505 175.843 176.300 0.081 0.000 1.157 154 D CA 1.157 55.218 54.000 0.101 0.000 0.716 154 D CB -1.201 39.648 40.800 0.081 0.000 1.077 154 D HN 0.457 nan 8.370 nan 0.000 0.428 155 T N 0.240 114.849 114.554 0.091 0.000 2.861 155 T HA 0.328 4.677 4.350 -0.002 0.000 0.287 155 T C -0.541 174.208 174.700 0.082 0.000 1.003 155 T CA -0.773 61.373 62.100 0.076 0.000 0.977 155 T CB 2.368 71.288 68.868 0.087 0.000 0.996 155 T HN -0.084 nan 8.240 nan 0.000 0.448 156 D N 2.179 122.631 120.400 0.085 0.000 2.380 156 D HA 0.516 5.155 4.640 -0.002 0.000 0.230 156 D C -0.602 175.778 176.300 0.134 0.000 1.154 156 D CA -0.331 53.733 54.000 0.108 0.000 0.859 156 D CB 0.441 41.310 40.800 0.114 0.000 1.045 156 D HN 0.653 nan 8.370 nan 0.000 0.495 157 A N 4.032 126.945 122.820 0.154 0.000 2.318 157 A HA 0.566 4.885 4.320 -0.002 0.000 0.324 157 A C -0.498 177.323 177.584 0.394 0.000 1.170 157 A CA -0.797 51.382 52.037 0.236 0.000 0.810 157 A CB 1.137 20.229 19.000 0.152 0.000 1.198 157 A HN 0.589 nan 8.150 nan 0.000 0.484 158 Q N 1.700 121.754 119.800 0.424 0.000 2.340 158 Q HA 0.485 4.824 4.340 -0.002 0.000 0.268 158 Q C -1.584 174.583 176.000 0.278 0.000 1.031 158 Q CA -0.631 55.374 55.803 0.338 0.000 0.804 158 Q CB 1.330 30.142 28.738 0.122 0.000 1.286 158 Q HN 0.740 nan 8.270 nan 0.000 0.448 159 Y N 4.536 124.750 120.300 -0.144 0.000 2.442 159 Y HA 0.090 4.639 4.550 -0.002 0.000 0.330 159 Y C -0.257 175.388 175.900 -0.426 0.000 1.129 159 Y CA 0.505 58.138 58.100 -0.779 0.000 1.365 159 Y CB 0.547 38.493 38.460 -0.855 0.000 1.233 159 Y HN 0.801 nan 8.280 nan 0.000 0.529 160 L N 5.133 125.850 121.223 -0.842 0.000 2.379 160 L HA 0.203 4.542 4.340 -0.002 0.000 0.190 160 L C 0.311 176.845 176.870 -0.559 0.000 1.111 160 L CA 0.455 54.987 54.840 -0.513 0.000 0.820 160 L CB -0.119 41.701 42.059 -0.397 0.000 1.046 160 L HN 0.768 nan 8.230 nan 0.000 0.485 161 C N -2.478 116.332 119.300 -0.816 0.000 3.292 161 C HA 0.559 5.018 4.460 -0.002 0.000 0.338 161 C C 0.127 174.920 174.990 -0.329 0.000 1.323 161 C CA -1.183 57.586 59.018 -0.416 0.000 1.232 161 C CB 0.861 28.566 27.740 -0.059 0.000 1.517 161 C HN 0.382 nan 8.230 nan 0.000 0.470 162 S N 0.762 116.469 115.700 0.011 0.000 2.600 162 S HA 0.623 5.092 4.470 -0.002 0.000 0.265 162 S C 0.243 174.942 174.600 0.164 0.000 1.325 162 S CA 0.234 58.495 58.200 0.102 0.000 1.002 162 S CB 1.140 64.430 63.200 0.150 0.000 0.921 162 S HN 2.503 nan 8.310 nan 0.000 0.554 163 A N 1.638 124.543 122.820 0.142 0.000 2.843 163 A HA 0.426 4.745 4.320 -0.002 0.000 0.248 163 A C 0.090 177.790 177.584 0.192 0.000 0.904 163 A CA -0.681 51.493 52.037 0.229 0.000 1.091 163 A CB -0.336 18.750 19.000 0.144 0.000 1.208 163 A HN 0.789 nan 8.150 nan 0.000 0.476 164 L N 0.934 122.248 121.223 0.151 0.000 2.578 164 L HA 0.073 4.412 4.340 -0.002 0.000 0.279 164 L C 0.364 177.312 176.870 0.130 0.000 1.227 164 L CA 0.889 55.808 54.840 0.132 0.000 0.900 164 L CB 0.198 42.326 42.059 0.115 0.000 1.144 164 L HN 0.479 nan 8.230 nan 0.000 0.496 165 M N 2.967 122.635 119.600 0.112 0.000 2.404 165 M HA 0.451 4.930 4.480 -0.002 0.000 0.338 165 M C -0.206 176.103 176.300 0.015 0.000 1.150 165 M CA -0.077 55.252 55.300 0.048 0.000 1.016 165 M CB 2.004 34.608 32.600 0.007 0.000 1.672 165 M HN 0.594 nan 8.290 nan 0.000 0.448 166 S N 1.919 117.553 115.700 -0.111 0.000 2.596 166 S HA 0.650 5.119 4.470 -0.002 0.000 0.270 166 S C -2.785 171.568 174.600 -0.411 0.000 1.155 166 S CA -1.196 56.871 58.200 -0.221 0.000 0.827 166 S CB 2.175 65.392 63.200 0.028 0.000 1.130 166 S HN 0.288 nan 8.310 nan 0.000 0.467 167 P HA 0.387 nan 4.420 nan 0.000 0.268 167 P C -1.305 175.894 177.300 -0.169 0.000 1.204 167 P CA 0.106 62.990 63.100 -0.359 0.000 0.768 167 P CB 0.282 31.809 31.700 -0.290 0.000 0.842 168 L N 3.725 124.866 121.223 -0.137 0.000 2.436 168 L HA 0.638 4.977 4.340 -0.002 0.000 0.268 168 L C -0.217 176.565 176.870 -0.147 0.000 0.974 168 L CA -0.574 54.173 54.840 -0.155 0.000 0.826 168 L CB 1.813 43.739 42.059 -0.221 0.000 1.291 168 L HN 0.588 nan 8.230 nan 0.000 0.406 169 C N -0.365 118.842 119.300 -0.155 0.000 3.332 169 C HA 0.796 5.255 4.460 -0.002 0.000 0.329 169 C C 0.302 175.190 174.990 -0.171 0.000 1.434 169 C CA -0.872 58.045 59.018 -0.169 0.000 1.314 169 C CB 1.358 28.992 27.740 -0.176 0.000 1.664 169 C HN 0.857 nan 8.230 nan 0.000 0.457 170 S N 0.401 115.992 115.700 -0.182 0.000 2.593 170 S HA 0.476 4.945 4.470 -0.002 0.000 0.269 170 S C -1.818 172.695 174.600 -0.145 0.000 1.334 170 S CA -0.298 57.811 58.200 -0.153 0.000 1.015 170 S CB 0.452 63.565 63.200 -0.146 0.000 0.912 170 S HN 0.712 nan 8.310 nan 0.000 0.541 171 P HA -0.061 nan 4.420 nan 0.000 0.216 171 P C 1.430 178.675 177.300 -0.092 0.000 1.150 171 P CA 1.372 64.417 63.100 -0.092 0.000 0.837 171 P CB -0.289 31.371 31.700 -0.068 0.000 0.786 172 T N -0.518 113.978 114.554 -0.098 0.000 2.746 172 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 172 T C 1.649 176.271 174.700 -0.130 0.000 1.039 172 T CA 1.077 63.124 62.100 -0.088 0.000 1.142 172 T CB -0.818 68.005 68.868 -0.076 0.000 0.866 172 T HN -0.038 nan 8.240 nan 0.000 0.444 173 L N 1.052 122.126 121.223 -0.249 0.000 2.083 173 L HA 0.051 4.390 4.340 -0.002 0.000 0.209 173 L C 2.743 179.480 176.870 -0.221 0.000 1.083 173 L CA 1.464 56.031 54.840 -0.455 0.000 0.752 173 L CB -0.913 40.724 42.059 -0.702 0.000 0.899 173 L HN 0.224 nan 8.230 nan 0.000 0.433 174 A N -0.987 121.738 122.820 -0.158 0.000 1.969 174 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 174 A C 2.486 180.040 177.584 -0.049 0.000 1.169 174 A CA 1.610 53.583 52.037 -0.107 0.000 0.635 174 A CB -0.840 18.085 19.000 -0.124 0.000 0.810 174 A HN 0.527 nan 8.150 nan 0.000 0.445 175 S N -0.474 115.205 115.700 -0.035 0.000 2.442 175 S HA -0.194 4.275 4.470 -0.002 0.000 0.236 175 S C 1.439 176.067 174.600 0.046 0.000 1.007 175 S CA 1.435 59.635 58.200 -0.001 0.000 0.965 175 S CB -0.379 62.819 63.200 -0.002 0.000 0.773 175 S HN 0.708 nan 8.310 nan 0.000 0.504 176 Q N 0.091 119.949 119.800 0.097 0.000 2.198 176 Q HA 0.471 4.810 4.340 -0.002 0.000 0.209 176 Q C -0.610 175.510 176.000 0.198 0.000 0.848 176 Q CA -0.005 55.904 55.803 0.177 0.000 0.974 176 Q CB 0.506 29.440 28.738 0.328 0.000 1.115 176 Q HN 0.577 nan 8.270 nan 0.000 0.494 177 I N 0.999 121.654 120.570 0.142 0.000 2.382 177 I HA 0.154 4.323 4.170 -0.002 0.000 0.285 177 I C -0.041 176.126 176.117 0.084 0.000 1.007 177 I CA -0.257 61.131 61.300 0.148 0.000 1.142 177 I CB 1.819 39.896 38.000 0.128 0.000 1.289 177 I HN -0.021 nan 8.210 nan 0.000 0.453 178 Q N 2.305 122.205 119.800 0.167 0.000 2.477 178 Q HA 0.144 4.483 4.340 -0.002 0.000 0.252 178 Q C 0.486 176.696 176.000 0.351 0.000 0.869 178 Q CA 0.510 56.416 55.803 0.171 0.000 0.969 178 Q CB 0.929 29.743 28.738 0.126 0.000 1.144 178 Q HN 0.784 nan 8.270 nan 0.000 0.577 179 T N -3.352 111.444 114.554 0.404 0.000 2.924 179 T HA 0.432 4.781 4.350 -0.002 0.000 0.291 179 T C -2.286 172.642 174.700 0.380 0.000 1.045 179 T CA -2.293 60.036 62.100 0.381 0.000 1.015 179 T CB 1.869 70.832 68.868 0.159 0.000 1.103 179 T HN -0.278 nan 8.240 nan 0.000 0.496 180 P HA -0.051 nan 4.420 nan 0.000 0.216 180 P C 1.673 179.058 177.300 0.141 0.000 1.150 180 P CA 1.565 64.588 63.100 -0.129 0.000 0.843 180 P CB -0.289 31.241 31.700 -0.283 0.000 0.787 181 A N -0.061 122.810 122.820 0.085 0.000 1.978 181 A HA -0.238 4.081 4.320 -0.002 0.000 0.220 181 A C 1.905 179.545 177.584 0.093 0.000 1.170 181 A CA 2.025 54.107 52.037 0.074 0.000 0.636 181 A CB -1.365 17.661 19.000 0.042 0.000 0.810 181 A HN 0.114 nan 8.150 nan 0.000 0.448 182 D N -0.104 120.388 120.400 0.154 0.000 2.264 182 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 182 D C 1.701 178.108 176.300 0.178 0.000 0.966 182 D CA 0.664 54.753 54.000 0.148 0.000 0.864 182 D CB -0.326 40.595 40.800 0.203 0.000 0.933 182 D HN 0.567 nan 8.370 nan 0.000 0.499 183 I N 0.588 121.298 120.570 0.234 0.000 2.248 183 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 183 I C 1.944 178.116 176.117 0.091 0.000 1.107 183 I CA 0.809 62.235 61.300 0.209 0.000 1.373 183 I CB -0.155 37.934 38.000 0.149 0.000 1.055 183 I HN 0.006 nan 8.210 nan 0.000 0.418 184 L N 0.404 121.629 121.223 0.003 0.000 2.622 184 L HA -0.098 4.241 4.340 -0.002 0.000 0.233 184 L C 2.058 178.934 176.870 0.010 0.000 1.156 184 L CA 0.556 55.396 54.840 0.001 0.000 0.866 184 L CB -0.546 41.500 42.059 -0.021 0.000 0.980 184 L HN 0.202 nan 8.230 nan 0.000 0.448 185 K N 0.001 120.276 120.400 -0.209 0.000 2.362 185 K HA -0.018 4.301 4.320 -0.002 0.000 0.200 185 K C -0.168 175.987 176.600 -0.742 0.000 1.046 185 K CA 0.888 56.816 56.287 -0.597 0.000 0.952 185 K CB 0.113 31.989 32.500 -1.040 0.000 0.753 185 K HN 0.082 nan 8.250 nan 0.000 0.466 186 F N -0.205 119.772 119.950 0.046 0.000 2.593 186 F HA 0.340 4.866 4.527 -0.002 0.000 0.320 186 F C -2.334 173.511 175.800 0.075 0.000 1.060 186 F CA -3.465 54.549 58.000 0.023 0.000 0.940 186 F CB 0.700 39.699 39.000 -0.001 0.000 1.268 186 F HN -0.328 nan 8.300 nan 0.000 0.475 187 P HA 0.112 nan 4.420 nan 0.000 0.267 187 P C -0.826 176.531 177.300 0.095 0.000 1.201 187 P CA 0.103 63.291 63.100 0.147 0.000 0.775 187 P CB 0.456 32.217 31.700 0.101 0.000 0.854 188 L N 2.361 123.597 121.223 0.021 0.000 2.322 188 L HA 0.437 4.776 4.340 -0.002 0.000 0.279 188 L C 0.057 176.996 176.870 0.114 0.000 1.036 188 L CA -0.697 54.026 54.840 -0.195 0.000 0.807 188 L CB 0.545 42.183 42.059 -0.701 0.000 1.226 188 L HN 0.144 nan 8.230 nan 0.000 0.433 189 L N 3.869 125.265 121.223 0.289 0.000 2.322 189 L HA 0.669 5.008 4.340 -0.002 0.000 0.281 189 L C -0.187 176.992 176.870 0.516 0.000 1.014 189 L CA -0.635 54.452 54.840 0.412 0.000 0.815 189 L CB 1.540 43.731 42.059 0.221 0.000 1.247 189 L HN 0.695 nan 8.230 nan 0.000 0.421 190 R N 1.003 121.799 120.500 0.492 0.000 2.855 190 R HA 0.749 5.088 4.340 -0.002 0.000 0.266 190 R C -0.465 176.047 176.300 0.354 0.000 1.034 190 R CA -0.709 55.615 56.100 0.373 0.000 0.944 190 R CB 1.720 32.245 30.300 0.376 0.000 1.219 190 R HN 0.606 nan 8.270 nan 0.000 0.474 191 S N -0.163 115.681 115.700 0.241 0.000 2.646 191 S HA 0.140 4.609 4.470 -0.002 0.000 0.273 191 S C 0.794 175.594 174.600 0.333 0.000 1.168 191 S CA -0.719 57.648 58.200 0.280 0.000 1.013 191 S CB 0.071 63.356 63.200 0.142 0.000 1.098 191 S HN 0.665 nan 8.310 nan 0.000 0.544 192 Y N 0.155 120.513 120.300 0.097 0.000 2.483 192 Y HA 0.036 4.585 4.550 -0.002 0.000 0.291 192 Y C 1.822 177.769 175.900 0.079 0.000 1.143 192 Y CA 0.545 58.694 58.100 0.082 0.000 1.289 192 Y CB 0.021 38.527 38.460 0.077 0.000 0.983 192 Y HN 0.490 nan 8.280 nan 0.000 0.556 193 R N 1.327 121.959 120.500 0.220 0.000 2.522 193 R HA -0.006 4.333 4.340 -0.002 0.000 0.284 193 R C 0.737 177.110 176.300 0.123 0.000 1.032 193 R CA 0.140 56.329 56.100 0.149 0.000 1.049 193 R CB 0.472 30.852 30.300 0.133 0.000 0.956 193 R HN 0.243 nan 8.270 nan 0.000 0.422 194 R N 1.517 122.077 120.500 0.100 0.000 2.300 194 R HA -0.018 4.321 4.340 -0.002 0.000 0.199 194 R C 0.331 176.697 176.300 0.109 0.000 0.920 194 R CA 0.802 56.960 56.100 0.096 0.000 1.046 194 R CB 0.323 30.665 30.300 0.070 0.000 0.984 194 R HN 0.695 nan 8.270 nan 0.000 0.493 195 D N -0.433 120.027 120.400 0.100 0.000 2.369 195 D HA -0.043 4.596 4.640 -0.002 0.000 0.211 195 D C 0.917 177.278 176.300 0.100 0.000 1.077 195 D CA 0.108 54.166 54.000 0.097 0.000 0.842 195 D CB 0.090 40.934 40.800 0.074 0.000 0.947 195 D HN 0.122 nan 8.370 nan 0.000 0.509 196 E N 0.284 120.528 120.200 0.074 0.000 2.031 196 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 196 E C 1.344 177.921 176.600 -0.039 0.000 0.994 196 E CA 1.225 57.607 56.400 -0.030 0.000 0.800 196 E CB -0.259 29.346 29.700 -0.157 0.000 0.752 196 E HN 0.368 nan 8.360 nan 0.000 0.447 197 W N 0.718 122.083 121.300 0.108 0.000 2.418 197 W HA -0.059 4.600 4.660 -0.002 0.000 0.292 197 W C 2.589 179.192 176.519 0.141 0.000 1.213 197 W CA 0.800 58.218 57.345 0.123 0.000 1.283 197 W CB -0.163 29.334 29.460 0.060 0.000 1.119 197 W HN 0.097 nan 8.180 nan 0.000 0.542 198 A N 0.351 123.354 122.820 0.305 0.000 1.883 198 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 198 A C 1.915 179.593 177.584 0.157 0.000 1.186 198 A CA 1.657 53.811 52.037 0.195 0.000 0.624 198 A CB -1.083 17.996 19.000 0.132 0.000 0.822 198 A HN 0.278 nan 8.150 nan 0.000 0.444 199 L N -2.844 118.461 121.223 0.138 0.000 2.017 199 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 199 L C 2.550 179.483 176.870 0.106 0.000 1.073 199 L CA 1.776 56.673 54.840 0.095 0.000 0.745 199 L CB -0.591 41.515 42.059 0.079 0.000 0.894 199 L HN 0.725 nan 8.230 nan 0.000 0.432 200 W N 0.287 121.581 121.300 -0.010 0.000 2.354 200 W HA -0.225 4.434 4.660 -0.002 0.000 0.315 200 W C 2.624 179.160 176.519 0.029 0.000 1.206 200 W CA 1.312 58.644 57.345 -0.021 0.000 1.290 200 W CB -0.020 29.372 29.460 -0.114 0.000 1.152 200 W HN -0.004 nan 8.180 nan 0.000 0.489 201 M N 0.314 120.099 119.600 0.307 0.000 2.080 201 M HA -0.279 4.200 4.480 -0.002 0.000 0.260 201 M C 2.168 178.417 176.300 -0.086 0.000 1.068 201 M CA 2.085 57.456 55.300 0.118 0.000 1.109 201 M CB -1.891 30.854 32.600 0.242 0.000 1.342 201 M HN 0.312 nan 8.290 nan 0.000 0.405 202 Q N -0.398 119.382 119.800 -0.034 0.000 2.096 202 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 202 Q C 1.667 177.584 176.000 -0.138 0.000 0.982 202 Q CA 2.186 57.951 55.803 -0.064 0.000 0.850 202 Q CB 0.025 28.751 28.738 -0.020 0.000 0.901 202 Q HN 0.469 nan 8.270 nan 0.000 0.422 203 T N 0.519 114.951 114.554 -0.203 0.000 2.833 203 T HA -0.105 4.244 4.350 -0.002 0.000 0.269 203 T C 1.587 176.080 174.700 -0.345 0.000 1.054 203 T CA 1.420 63.367 62.100 -0.256 0.000 1.135 203 T CB -0.103 68.594 68.868 -0.286 0.000 0.869 203 T HN 0.431 nan 8.240 nan 0.000 0.466 204 V N -1.234 118.375 119.914 -0.508 0.000 3.633 204 V HA 0.605 4.724 4.120 -0.002 0.000 0.283 204 V C 1.464 177.377 176.094 -0.302 0.000 1.305 204 V CA 0.274 62.271 62.300 -0.506 0.000 1.153 204 V CB -0.816 30.491 31.823 -0.860 0.000 0.950 204 V HN 0.522 nan 8.190 nan 0.000 0.432 205 G N -0.257 108.414 108.800 -0.216 0.000 2.132 205 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.234 205 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.234 205 G C -0.106 174.733 174.900 -0.101 0.000 0.989 205 G CA 0.246 45.266 45.100 -0.134 0.000 0.676 205 G HN 0.597 nan 8.290 nan 0.000 0.522 206 E N -0.143 119.996 120.200 -0.101 0.000 2.254 206 E HA 0.723 5.072 4.350 -0.002 0.000 0.261 206 E C 0.786 177.374 176.600 -0.020 0.000 1.051 206 E CA 0.059 56.430 56.400 -0.049 0.000 0.902 206 E CB 1.453 31.138 29.700 -0.024 0.000 1.168 206 E HN 0.676 nan 8.360 nan 0.000 0.423 207 A N 1.663 124.481 122.820 -0.004 0.000 2.313 207 A HA 0.471 4.790 4.320 -0.002 0.000 0.261 207 A C -2.149 175.450 177.584 0.026 0.000 1.090 207 A CA -1.076 50.965 52.037 0.007 0.000 0.807 207 A CB -0.557 18.446 19.000 0.005 0.000 1.055 207 A HN 0.289 nan 8.150 nan 0.000 0.492 208 P HA 0.320 nan 4.420 nan 0.000 0.271 208 P C -2.432 174.884 177.300 0.027 0.000 1.218 208 P CA -0.734 62.396 63.100 0.049 0.000 0.780 208 P CB -0.367 31.362 31.700 0.048 0.000 0.901 209 P HA 0.010 nan 4.420 nan 0.000 0.266 209 P C 0.067 177.370 177.300 0.005 0.000 1.195 209 P CA 0.049 63.113 63.100 -0.060 0.000 0.768 209 P CB 0.266 31.854 31.700 -0.187 0.000 0.838 210 S N 3.457 119.181 115.700 0.040 0.000 2.573 210 S HA 0.009 4.478 4.470 -0.002 0.000 0.297 210 S C -1.301 173.342 174.600 0.072 0.000 1.280 210 S CA -0.814 57.425 58.200 0.064 0.000 1.061 210 S CB -0.343 62.907 63.200 0.083 0.000 0.812 210 S HN 0.273 nan 8.310 nan 0.000 0.500 211 P HA 0.024 nan 4.420 nan 0.000 0.231 211 P C 0.670 177.997 177.300 0.045 0.000 1.158 211 P CA 0.813 63.941 63.100 0.046 0.000 0.763 211 P CB 0.023 31.742 31.700 0.032 0.000 0.805 212 T N -3.247 111.336 114.554 0.047 0.000 3.086 212 T HA 0.013 4.361 4.350 -0.002 0.000 0.250 212 T C 0.500 175.212 174.700 0.020 0.000 1.074 212 T CA -0.075 62.039 62.100 0.023 0.000 0.988 212 T CB -0.699 68.173 68.868 0.007 0.000 0.988 212 T HN 0.197 nan 8.240 nan 0.000 0.530 213 H N 2.810 121.864 119.070 -0.028 0.000 2.928 213 H HA 0.142 4.697 4.556 -0.002 0.000 0.338 213 H C 0.277 175.581 175.328 -0.040 0.000 1.047 213 H CA -0.110 55.912 56.048 -0.044 0.000 1.435 213 H CB 0.329 30.052 29.762 -0.066 0.000 1.428 213 H HN -0.031 nan 8.280 nan 0.000 0.590 214 N N 3.824 122.389 118.700 -0.226 0.000 2.434 214 N HA 0.037 4.776 4.740 -0.002 0.000 0.268 214 N C -1.101 174.452 175.510 0.071 0.000 1.256 214 N CA 0.225 53.229 53.050 -0.076 0.000 0.914 214 N CB 0.647 39.059 38.487 -0.125 0.000 1.088 214 N HN 0.199 nan 8.380 nan 0.000 0.478 215 V N 3.844 123.795 119.914 0.061 0.000 2.638 215 V HA 0.419 4.538 4.120 -0.002 0.000 0.306 215 V C -0.059 176.071 176.094 0.060 0.000 1.052 215 V CA -0.640 61.710 62.300 0.085 0.000 0.885 215 V CB 1.934 33.809 31.823 0.087 0.000 0.999 215 V HN 0.527 nan 8.190 nan 0.000 0.424 216 M N 4.308 123.969 119.600 0.103 0.000 2.436 216 M HA 0.659 5.138 4.480 -0.002 0.000 0.331 216 M C -1.079 175.223 176.300 0.003 0.000 1.135 216 M CA -0.821 54.485 55.300 0.009 0.000 0.987 216 M CB 2.251 34.864 32.600 0.021 0.000 1.687 216 M HN 0.355 nan 8.290 nan 0.000 0.445 217 V N 3.019 122.792 119.914 -0.235 0.000 2.459 217 V HA 0.546 4.665 4.120 -0.002 0.000 0.295 217 V C -1.069 174.841 176.094 -0.306 0.000 1.029 217 V CA -0.530 61.703 62.300 -0.111 0.000 0.874 217 V CB 1.480 33.220 31.823 -0.139 0.000 0.985 217 V HN 0.602 nan 8.190 nan 0.000 0.438 218 F N 2.966 123.044 119.950 0.213 0.000 2.507 218 F HA 0.374 4.900 4.527 -0.002 0.000 0.325 218 F C 1.256 177.217 175.800 0.268 0.000 1.116 218 F CA -0.857 57.272 58.000 0.216 0.000 0.930 218 F CB 1.841 40.916 39.000 0.125 0.000 1.146 218 F HN 0.691 nan 8.300 nan 0.000 0.447 219 D N 0.007 120.596 120.400 0.315 0.000 2.269 219 D HA -0.092 4.547 4.640 -0.002 0.000 0.208 219 D C 0.423 176.739 176.300 0.027 0.000 0.963 219 D CA 0.690 54.658 54.000 -0.053 0.000 0.864 219 D CB 0.448 41.187 40.800 -0.102 0.000 0.936 219 D HN 0.266 nan 8.370 nan 0.000 0.505 220 S N -1.246 114.555 115.700 0.167 0.000 2.619 220 S HA 0.552 5.021 4.470 -0.002 0.000 0.280 220 S C 0.500 175.183 174.600 0.138 0.000 1.150 220 S CA -0.148 58.129 58.200 0.127 0.000 0.978 220 S CB 1.623 64.893 63.200 0.115 0.000 1.041 220 S HN 0.147 nan 8.310 nan 0.000 0.485 221 A N 4.202 127.089 122.820 0.112 0.000 2.019 221 A HA 0.030 4.349 4.320 -0.002 0.000 0.219 221 A C 1.836 179.529 177.584 0.182 0.000 1.164 221 A CA 1.903 54.014 52.037 0.123 0.000 0.644 221 A CB -0.782 18.358 19.000 0.233 0.000 0.805 221 A HN 0.863 nan 8.150 nan 0.000 0.449 222 V N -0.508 119.532 119.914 0.210 0.000 2.307 222 V HA -0.213 3.906 4.120 -0.002 0.000 0.245 222 V C 2.716 178.863 176.094 0.088 0.000 1.045 222 V CA 2.460 64.893 62.300 0.221 0.000 1.024 222 V CB -1.295 30.617 31.823 0.148 0.000 0.651 222 V HN 0.590 nan 8.190 nan 0.000 0.449 223 T N -0.129 114.471 114.554 0.078 0.000 2.777 223 T HA -0.230 4.119 4.350 -0.002 0.000 0.266 223 T C 1.868 176.466 174.700 -0.171 0.000 1.040 223 T CA 1.951 64.100 62.100 0.082 0.000 1.141 223 T CB -0.314 68.707 68.868 0.255 0.000 0.868 223 T HN 0.378 nan 8.240 nan 0.000 0.444 224 M N 0.710 120.006 119.600 -0.507 0.000 2.089 224 M HA -0.125 4.354 4.480 -0.002 0.000 0.257 224 M C 1.788 177.688 176.300 -0.666 0.000 1.071 224 M CA 1.721 56.290 55.300 -1.218 0.000 1.096 224 M CB -0.261 31.842 32.600 -0.828 0.000 1.330 224 M HN 0.147 nan 8.290 nan 0.000 0.403 225 L N 0.072 121.017 121.223 -0.462 0.000 2.291 225 L HA -0.118 4.221 4.340 -0.002 0.000 0.214 225 L C 2.356 179.067 176.870 -0.265 0.000 1.120 225 L CA 1.342 55.901 54.840 -0.469 0.000 0.799 225 L CB -1.405 40.170 42.059 -0.806 0.000 0.925 225 L HN 0.360 nan 8.230 nan 0.000 0.446 226 E N 0.149 120.254 120.200 -0.159 0.000 2.047 226 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 226 E C 2.262 178.816 176.600 -0.076 0.000 0.987 226 E CA 1.312 57.669 56.400 -0.070 0.000 0.799 226 E CB -0.030 29.670 29.700 0.001 0.000 0.752 226 E HN 0.376 nan 8.360 nan 0.000 0.449 227 A N 1.548 124.308 122.820 -0.100 0.000 1.908 227 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 227 A C 2.426 179.956 177.584 -0.090 0.000 1.181 227 A CA 2.214 54.225 52.037 -0.043 0.000 0.627 227 A CB -0.607 18.416 19.000 0.037 0.000 0.818 227 A HN 0.270 nan 8.150 nan 0.000 0.445 228 A N -0.772 121.938 122.820 -0.182 0.000 1.877 228 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 228 A C 2.110 179.605 177.584 -0.149 0.000 1.186 228 A CA 1.692 53.623 52.037 -0.175 0.000 0.620 228 A CB -0.634 18.221 19.000 -0.242 0.000 0.822 228 A HN 0.644 nan 8.150 nan 0.000 0.443 229 Q N -0.759 118.955 119.800 -0.143 0.000 2.135 229 Q HA -0.122 4.217 4.340 -0.002 0.000 0.204 229 Q C 2.025 177.977 176.000 -0.080 0.000 0.981 229 Q CA 1.406 57.144 55.803 -0.109 0.000 0.856 229 Q CB -0.364 28.324 28.738 -0.084 0.000 0.902 229 Q HN 0.674 nan 8.270 nan 0.000 0.425 230 A N -0.026 122.757 122.820 -0.063 0.000 2.259 230 A HA 0.286 4.605 4.320 -0.002 0.000 0.208 230 A C 1.320 178.876 177.584 -0.048 0.000 1.201 230 A CA 0.635 52.648 52.037 -0.040 0.000 0.824 230 A CB -0.507 18.485 19.000 -0.013 0.000 0.838 230 A HN 0.456 nan 8.150 nan 0.000 0.485 231 G N -1.158 107.593 108.800 -0.081 0.000 2.198 231 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 231 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 231 G C 0.693 175.552 174.900 -0.068 0.000 1.025 231 G CA 0.599 45.634 45.100 -0.108 0.000 0.769 231 G HN 0.262 nan 8.290 nan 0.000 0.507 232 M N -0.429 119.153 119.600 -0.029 0.000 2.419 232 M HA 0.253 4.732 4.480 -0.002 0.000 0.264 232 M C 1.463 177.789 176.300 0.043 0.000 1.082 232 M CA 1.756 57.072 55.300 0.028 0.000 1.119 232 M CB -0.866 31.778 32.600 0.075 0.000 1.398 232 M HN 1.232 nan 8.290 nan 0.000 0.453 233 G N -1.025 107.772 108.800 -0.005 0.000 2.317 233 G HA2 0.334 4.293 3.960 -0.002 0.000 0.293 233 G HA3 0.334 4.293 3.960 -0.002 0.000 0.293 233 G C -1.738 173.138 174.900 -0.039 0.000 1.287 233 G CA -0.914 44.196 45.100 0.016 0.000 0.850 233 G HN -0.112 nan 8.290 nan 0.000 0.515 234 V N 1.126 121.042 119.914 0.004 0.000 2.383 234 V HA 0.656 4.775 4.120 -0.002 0.000 0.275 234 V C 0.958 177.167 176.094 0.191 0.000 1.036 234 V CA 0.134 62.455 62.300 0.035 0.000 0.889 234 V CB 0.687 32.540 31.823 0.049 0.000 0.985 234 V HN 1.369 nan 8.190 nan 0.000 0.459 235 A N 5.604 128.478 122.820 0.090 0.000 2.286 235 A HA 0.840 5.159 4.320 -0.002 0.000 0.286 235 A C -0.498 177.106 177.584 0.035 0.000 1.097 235 A CA -0.495 51.574 52.037 0.053 0.000 0.821 235 A CB 0.752 19.634 19.000 -0.197 0.000 1.076 235 A HN 0.873 nan 8.150 nan 0.000 0.490 236 I N 0.337 120.822 120.570 -0.143 0.000 2.478 236 I HA 0.675 4.844 4.170 -0.002 0.000 0.287 236 I C -0.227 175.726 176.117 -0.272 0.000 1.042 236 I CA -0.052 60.986 61.300 -0.437 0.000 1.067 236 I CB 1.384 38.753 38.000 -1.051 0.000 1.233 236 I HN 0.932 nan 8.210 nan 0.000 0.431 237 A N 7.047 129.754 122.820 -0.189 0.000 2.557 237 A HA 0.811 5.130 4.320 -0.002 0.000 0.292 237 A C -3.004 174.627 177.584 0.077 0.000 1.139 237 A CA -1.214 50.799 52.037 -0.040 0.000 0.665 237 A CB 1.426 20.437 19.000 0.018 0.000 1.285 237 A HN 0.403 nan 8.150 nan 0.000 0.433 238 P HA 0.276 nan 4.420 nan 0.000 0.275 238 P C 0.924 178.382 177.300 0.262 0.000 1.276 238 P CA 0.011 63.252 63.100 0.236 0.000 0.782 238 P CB 0.763 32.666 31.700 0.339 0.000 0.851 239 V N 4.510 124.532 119.914 0.180 0.000 2.324 239 V HA -0.261 3.858 4.120 -0.002 0.000 0.250 239 V C 2.222 178.391 176.094 0.126 0.000 1.060 239 V CA 1.753 64.145 62.300 0.154 0.000 1.042 239 V CB -0.714 31.164 31.823 0.092 0.000 0.650 239 V HN 0.534 nan 8.190 nan 0.000 0.450 240 R N -0.631 119.922 120.500 0.089 0.000 2.285 240 R HA 0.065 4.404 4.340 -0.002 0.000 0.213 240 R C 1.761 178.021 176.300 -0.067 0.000 1.068 240 R CA 0.701 56.815 56.100 0.023 0.000 1.004 240 R CB -0.431 29.887 30.300 0.031 0.000 0.873 240 R HN 0.420 nan 8.270 nan 0.000 0.467 241 M N -1.045 118.481 119.600 -0.123 0.000 2.556 241 M HA 0.110 4.589 4.480 -0.002 0.000 0.245 241 M C 0.152 176.047 176.300 -0.676 0.000 1.128 241 M CA 0.605 55.652 55.300 -0.422 0.000 1.069 241 M CB -0.033 32.264 32.600 -0.505 0.000 1.469 241 M HN -0.090 nan 8.290 nan 0.000 0.494 242 F N -0.783 119.127 119.950 -0.066 0.000 2.805 242 F HA 0.231 4.757 4.527 -0.002 0.000 0.317 242 F C 1.753 177.378 175.800 -0.291 0.000 1.146 242 F CA -0.150 57.692 58.000 -0.264 0.000 1.265 242 F CB -0.570 38.281 39.000 -0.248 0.000 0.992 242 F HN -0.042 nan 8.300 nan 0.000 0.511 243 T N -0.366 114.172 114.554 -0.026 0.000 2.737 243 T HA -0.254 4.095 4.350 -0.002 0.000 0.269 243 T C 2.211 176.909 174.700 -0.003 0.000 1.040 243 T CA 2.192 64.289 62.100 -0.005 0.000 1.142 243 T CB -0.440 68.434 68.868 0.010 0.000 0.861 243 T HN 0.504 nan 8.240 nan 0.000 0.456 244 H N 1.222 120.294 119.070 0.003 0.000 2.387 244 H HA 0.019 4.574 4.556 -0.002 0.000 0.299 244 H C 2.160 177.507 175.328 0.031 0.000 1.099 244 H CA 1.114 57.167 56.048 0.009 0.000 1.315 244 H CB -0.932 28.829 29.762 -0.002 0.000 1.380 244 H HN 0.360 nan 8.280 nan 0.000 0.513 245 L N 0.166 121.173 121.223 -0.359 0.000 2.240 245 L HA -0.009 4.330 4.340 -0.002 0.000 0.211 245 L C 2.841 179.650 176.870 -0.103 0.000 1.106 245 L CA 0.323 55.050 54.840 -0.188 0.000 0.793 245 L CB -0.248 41.669 42.059 -0.236 0.000 0.927 245 L HN 0.123 nan 8.230 nan 0.000 0.446 246 L N -0.917 120.252 121.223 -0.090 0.000 2.044 246 L HA -0.122 4.217 4.340 -0.002 0.000 0.205 246 L C 2.717 179.568 176.870 -0.033 0.000 1.075 246 L CA 0.988 55.796 54.840 -0.054 0.000 0.747 246 L CB -0.371 41.667 42.059 -0.035 0.000 0.903 246 L HN 0.132 nan 8.230 nan 0.000 0.435 247 S N -0.326 115.363 115.700 -0.017 0.000 2.382 247 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 247 S C 1.999 176.598 174.600 -0.002 0.000 1.027 247 S CA 1.528 59.726 58.200 -0.003 0.000 0.991 247 S CB -0.227 62.980 63.200 0.011 0.000 0.823 247 S HN 0.587 nan 8.310 nan 0.000 0.469 248 S N 0.498 116.199 115.700 0.002 0.000 2.603 248 S HA 0.128 4.597 4.470 -0.002 0.000 0.220 248 S C 0.327 174.920 174.600 -0.011 0.000 0.967 248 S CA 0.374 58.576 58.200 0.004 0.000 0.920 248 S CB -0.421 62.792 63.200 0.022 0.000 0.773 248 S HN 0.511 nan 8.310 nan 0.000 0.529 249 E N -0.118 120.068 120.200 -0.024 0.000 2.868 249 E HA -0.220 4.129 4.350 -0.002 0.000 0.278 249 E C 0.906 177.480 176.600 -0.043 0.000 1.009 249 E CA 0.587 56.966 56.400 -0.035 0.000 0.856 249 E CB -1.286 28.398 29.700 -0.028 0.000 1.428 249 E HN 0.610 nan 8.360 nan 0.000 0.423 250 R N -0.355 120.117 120.500 -0.047 0.000 2.200 250 R HA 0.220 4.559 4.340 -0.002 0.000 0.208 250 R C 0.660 176.907 176.300 -0.089 0.000 1.033 250 R CA 0.620 56.686 56.100 -0.058 0.000 1.000 250 R CB 0.361 30.636 30.300 -0.042 0.000 0.906 250 R HN 0.084 nan 8.270 nan 0.000 0.462 251 I N -0.515 119.994 120.570 -0.101 0.000 2.865 251 I HA 0.261 4.430 4.170 -0.002 0.000 0.302 251 I C -1.267 174.784 176.117 -0.110 0.000 1.140 251 I CA -1.058 60.164 61.300 -0.129 0.000 1.021 251 I CB 2.527 40.420 38.000 -0.178 0.000 1.233 251 I HN -0.364 nan 8.210 nan 0.000 0.427 252 V N 5.105 124.947 119.914 -0.118 0.000 2.680 252 V HA 0.461 4.580 4.120 -0.002 0.000 0.309 252 V C -0.559 175.467 176.094 -0.113 0.000 1.052 252 V CA -0.693 61.544 62.300 -0.106 0.000 0.908 252 V CB 1.803 33.560 31.823 -0.110 0.000 1.001 252 V HN 0.705 nan 8.190 nan 0.000 0.431 253 Q N 5.543 125.288 119.800 -0.092 0.000 2.430 253 Q HA 0.328 4.667 4.340 -0.002 0.000 0.245 253 Q C -1.661 174.268 176.000 -0.118 0.000 1.021 253 Q CA -1.632 54.122 55.803 -0.081 0.000 0.867 253 Q CB 1.648 30.369 28.738 -0.029 0.000 1.210 253 Q HN 0.560 nan 8.270 nan 0.000 0.487 254 P HA -0.008 nan 4.420 nan 0.000 0.225 254 P C -0.578 176.352 177.300 -0.617 0.000 1.156 254 P CA 0.766 63.575 63.100 -0.486 0.000 0.787 254 P CB 0.278 31.546 31.700 -0.721 0.000 0.802 255 F N -1.564 118.459 119.950 0.122 0.000 2.563 255 F HA 0.326 4.852 4.527 -0.002 0.000 0.316 255 F C 1.562 177.477 175.800 0.192 0.000 1.076 255 F CA -0.962 57.161 58.000 0.205 0.000 0.921 255 F CB 1.162 40.405 39.000 0.405 0.000 1.209 255 F HN -0.404 nan 8.300 nan 0.000 0.462 256 L N 0.345 121.787 121.223 0.367 0.000 2.240 256 L HA 0.023 4.362 4.340 -0.002 0.000 0.211 256 L C 0.726 177.743 176.870 0.245 0.000 1.106 256 L CA 0.778 55.758 54.840 0.233 0.000 0.793 256 L CB -0.364 41.792 42.059 0.162 0.000 0.927 256 L HN 0.600 nan 8.230 nan 0.000 0.446 257 T N 1.333 116.070 114.554 0.305 0.000 2.888 257 T HA 0.150 4.499 4.350 -0.002 0.000 0.301 257 T C -0.018 174.932 174.700 0.417 0.000 1.001 257 T CA 0.199 62.439 62.100 0.233 0.000 1.147 257 T CB 0.750 69.621 68.868 0.004 0.000 0.931 257 T HN 0.186 nan 8.240 nan 0.000 0.541 258 Q N 1.571 121.528 119.800 0.262 0.000 2.433 258 Q HA 0.760 5.099 4.340 -0.002 0.000 0.279 258 Q C -0.391 175.731 176.000 0.204 0.000 1.105 258 Q CA -1.003 54.962 55.803 0.271 0.000 0.815 258 Q CB 2.402 31.243 28.738 0.171 0.000 1.403 258 Q HN 0.739 nan 8.270 nan 0.000 0.435 259 I N -2.570 118.126 120.570 0.211 0.000 2.892 259 I HA 0.625 4.794 4.170 -0.002 0.000 0.306 259 I C -1.168 175.015 176.117 0.111 0.000 1.078 259 I CA -1.004 60.381 61.300 0.142 0.000 1.032 259 I CB 2.269 40.368 38.000 0.164 0.000 1.229 259 I HN 0.403 nan 8.210 nan 0.000 0.435 260 D N 4.734 125.182 120.400 0.080 0.000 2.441 260 D HA 0.426 5.065 4.640 -0.002 0.000 0.231 260 D C -0.226 176.107 176.300 0.056 0.000 1.073 260 D CA -0.341 53.700 54.000 0.068 0.000 0.850 260 D CB 1.426 42.256 40.800 0.050 0.000 1.062 260 D HN 0.684 nan 8.370 nan 0.000 0.524 261 L N 2.841 124.113 121.223 0.082 0.000 3.014 261 L HA 0.551 4.890 4.340 -0.002 0.000 0.263 261 L C 0.854 177.714 176.870 -0.017 0.000 1.207 261 L CA -0.435 54.452 54.840 0.078 0.000 1.017 261 L CB 0.411 42.557 42.059 0.145 0.000 1.360 261 L HN 0.501 nan 8.230 nan 0.000 0.560 262 G N -1.002 107.691 108.800 -0.178 0.000 2.350 262 G HA2 0.257 4.216 3.960 -0.002 0.000 0.305 262 G HA3 0.257 4.216 3.960 -0.002 0.000 0.305 262 G C -1.337 173.223 174.900 -0.567 0.000 1.479 262 G CA -0.502 44.241 45.100 -0.595 0.000 0.949 262 G HN -0.111 nan 8.290 nan 0.000 0.651 263 S N -1.152 114.273 115.700 -0.459 0.000 2.811 263 S HA 0.856 5.324 4.470 -0.002 0.000 0.311 263 S C -1.225 173.045 174.600 -0.550 0.000 1.152 263 S CA -0.595 57.367 58.200 -0.398 0.000 0.864 263 S CB 1.263 64.333 63.200 -0.217 0.000 1.226 263 S HN 0.507 nan 8.310 nan 0.000 0.541 264 F N 0.974 120.697 119.950 -0.378 0.000 2.408 264 F HA 0.553 5.079 4.527 -0.002 0.000 0.344 264 F C -0.537 174.888 175.800 -0.625 0.000 1.112 264 F CA -0.268 57.530 58.000 -0.337 0.000 1.096 264 F CB 0.824 39.617 39.000 -0.344 0.000 1.129 264 F HN 0.426 nan 8.300 nan 0.000 0.486 265 W N 4.460 125.699 121.300 -0.101 0.000 2.950 265 W HA 0.660 5.319 4.660 -0.002 0.000 0.340 265 W C -1.089 175.318 176.519 -0.186 0.000 1.139 265 W CA -0.763 56.522 57.345 -0.099 0.000 1.188 265 W CB 1.623 31.150 29.460 0.113 0.000 1.426 265 W HN 0.231 nan 8.180 nan 0.000 0.531 266 I N 3.021 123.627 120.570 0.060 0.000 2.406 266 I HA 0.598 4.767 4.170 -0.002 0.000 0.290 266 I C -0.377 175.717 176.117 -0.037 0.000 0.999 266 I CA -0.349 60.894 61.300 -0.095 0.000 1.124 266 I CB 1.125 38.963 38.000 -0.270 0.000 1.289 266 I HN 0.454 nan 8.210 nan 0.000 0.441 267 T N 4.547 119.073 114.554 -0.046 0.000 2.876 267 T HA 0.526 4.875 4.350 -0.002 0.000 0.289 267 T C -0.711 174.077 174.700 0.146 0.000 1.014 267 T CA -0.878 61.222 62.100 -0.000 0.000 0.986 267 T CB 1.804 70.533 68.868 -0.232 0.000 1.021 267 T HN 0.748 nan 8.240 nan 0.000 0.458 268 R N 3.229 123.836 120.500 0.180 0.000 2.534 268 R HA 0.549 4.888 4.340 -0.002 0.000 0.301 268 R C -0.557 175.773 176.300 0.050 0.000 0.961 268 R CA -0.945 55.244 56.100 0.148 0.000 0.871 268 R CB 1.128 31.542 30.300 0.190 0.000 1.170 268 R HN 0.754 nan 8.270 nan 0.000 0.446 269 L N 4.737 125.963 121.223 0.005 0.000 2.540 269 L HA -0.053 4.286 4.340 -0.002 0.000 0.276 269 L C 1.449 178.326 176.870 0.012 0.000 1.212 269 L CA 0.450 55.289 54.840 -0.000 0.000 0.893 269 L CB 0.781 42.828 42.059 -0.019 0.000 1.138 269 L HN 0.766 nan 8.230 nan 0.000 0.491 270 Q N 1.180 120.995 119.800 0.024 0.000 2.291 270 Q HA -0.144 4.195 4.340 -0.002 0.000 0.205 270 Q C 1.946 177.954 176.000 0.012 0.000 0.970 270 Q CA 1.468 57.286 55.803 0.026 0.000 0.876 270 Q CB 0.054 28.813 28.738 0.036 0.000 0.935 270 Q HN 0.886 nan 8.270 nan 0.000 0.455 271 S N -0.095 115.608 115.700 0.004 0.000 2.562 271 S HA 0.004 4.473 4.470 -0.002 0.000 0.221 271 S C 0.746 175.337 174.600 -0.016 0.000 0.975 271 S CA -0.211 57.987 58.200 -0.004 0.000 0.918 271 S CB 0.143 63.341 63.200 -0.005 0.000 0.772 271 S HN 0.075 nan 8.310 nan 0.000 0.531 272 R N 2.632 123.118 120.500 -0.023 0.000 2.265 272 R HA 0.507 4.846 4.340 -0.002 0.000 0.319 272 R C -3.139 173.133 176.300 -0.048 0.000 1.006 272 R CA -2.107 53.966 56.100 -0.044 0.000 0.880 272 R CB 0.383 30.644 30.300 -0.065 0.000 1.077 272 R HN 0.088 nan 8.270 nan 0.000 0.454 273 P HA -0.018 nan 4.420 nan 0.000 0.267 273 P C -1.219 176.039 177.300 -0.071 0.000 1.205 273 P CA -0.033 63.040 63.100 -0.045 0.000 0.765 273 P CB 0.695 32.371 31.700 -0.040 0.000 0.828 274 E N 2.647 122.818 120.200 -0.048 0.000 2.180 274 E HA 0.141 4.490 4.350 -0.002 0.000 0.283 274 E C -0.081 176.493 176.600 -0.042 0.000 1.061 274 E CA -0.309 56.057 56.400 -0.058 0.000 0.861 274 E CB 0.432 30.134 29.700 0.004 0.000 1.056 274 E HN 0.447 nan 8.360 nan 0.000 0.407 275 T N 1.654 116.167 114.554 -0.070 0.000 2.881 275 T HA 0.272 4.621 4.350 -0.002 0.000 0.278 275 T C -1.868 172.839 174.700 0.010 0.000 0.982 275 T CA -1.707 60.374 62.100 -0.032 0.000 0.989 275 T CB 1.242 70.081 68.868 -0.049 0.000 1.058 275 T HN 0.206 nan 8.240 nan 0.000 0.529 276 P HA -0.090 nan 4.420 nan 0.000 0.216 276 P C 1.615 178.964 177.300 0.081 0.000 1.153 276 P CA 1.700 64.838 63.100 0.064 0.000 0.858 276 P CB -0.304 31.439 31.700 0.071 0.000 0.789 277 A N -1.478 121.383 122.820 0.069 0.000 1.930 277 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 277 A C 2.162 179.817 177.584 0.119 0.000 1.175 277 A CA 1.644 53.731 52.037 0.084 0.000 0.627 277 A CB -1.341 17.696 19.000 0.061 0.000 0.815 277 A HN 0.098 nan 8.150 nan 0.000 0.443 278 M N -0.922 118.714 119.600 0.061 0.000 2.067 278 M HA -0.172 4.306 4.480 -0.002 0.000 0.260 278 M C 2.379 178.884 176.300 0.341 0.000 1.069 278 M CA 1.727 57.101 55.300 0.123 0.000 1.117 278 M CB -0.369 32.072 32.600 -0.265 0.000 1.334 278 M HN 0.317 nan 8.290 nan 0.000 0.407 279 R N 0.121 120.741 120.500 0.200 0.000 2.091 279 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 279 R C 2.066 178.464 176.300 0.163 0.000 1.136 279 R CA 1.602 57.817 56.100 0.192 0.000 0.959 279 R CB -0.387 29.990 30.300 0.128 0.000 0.856 279 R HN 0.525 nan 8.270 nan 0.000 0.437 280 E N -0.257 119.997 120.200 0.090 0.000 2.072 280 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 280 E C 1.696 178.294 176.600 -0.003 0.000 0.985 280 E CA 0.985 57.310 56.400 -0.124 0.000 0.801 280 E CB -0.147 29.281 29.700 -0.453 0.000 0.750 280 E HN 0.219 nan 8.360 nan 0.000 0.452 281 F N 1.610 121.602 119.950 0.070 0.000 2.134 281 F HA -0.229 4.297 4.527 -0.002 0.000 0.299 281 F C 2.354 178.280 175.800 0.209 0.000 1.097 281 F CA 1.453 59.537 58.000 0.140 0.000 1.264 281 F CB -0.127 38.850 39.000 -0.039 0.000 1.001 281 F HN -0.130 nan 8.300 nan 0.000 0.479 282 S N 0.384 116.238 115.700 0.256 0.000 2.359 282 S HA -0.227 4.242 4.470 -0.002 0.000 0.224 282 S C 2.118 176.718 174.600 0.001 0.000 1.035 282 S CA 1.370 59.602 58.200 0.053 0.000 1.018 282 S CB -0.467 62.799 63.200 0.110 0.000 0.876 282 S HN 0.391 nan 8.310 nan 0.000 0.448 283 R N -0.514 120.043 120.500 0.094 0.000 2.073 283 R HA -0.171 4.168 4.340 -0.002 0.000 0.234 283 R C 2.218 178.594 176.300 0.128 0.000 1.134 283 R CA 1.752 57.919 56.100 0.111 0.000 0.952 283 R CB -0.388 30.014 30.300 0.169 0.000 0.850 283 R HN 0.588 nan 8.270 nan 0.000 0.433 284 W N 1.053 122.375 121.300 0.037 0.000 2.355 284 W HA -0.242 4.418 4.660 -0.002 0.000 0.309 284 W C 1.729 178.202 176.519 -0.076 0.000 1.206 284 W CA 1.293 58.693 57.345 0.092 0.000 1.284 284 W CB -0.502 29.139 29.460 0.302 0.000 1.145 284 W HN 0.158 nan 8.180 nan 0.000 0.502 285 L N 1.329 122.229 121.223 -0.539 0.000 2.023 285 L HA -0.095 4.244 4.340 -0.002 0.000 0.205 285 L C 2.802 179.348 176.870 -0.541 0.000 1.073 285 L CA 3.195 57.487 54.840 -0.913 0.000 0.745 285 L CB -1.576 40.069 42.059 -0.690 0.000 0.900 285 L HN 0.231 nan 8.230 nan 0.000 0.435 286 T N -3.377 110.992 114.554 -0.308 0.000 2.803 286 T HA -0.097 4.252 4.350 -0.002 0.000 0.269 286 T C 1.911 176.519 174.700 -0.153 0.000 1.052 286 T CA 1.029 63.018 62.100 -0.185 0.000 1.136 286 T CB -1.387 67.417 68.868 -0.107 0.000 0.864 286 T HN 0.413 nan 8.240 nan 0.000 0.467 287 G N 0.540 109.232 108.800 -0.179 0.000 2.394 287 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.214 287 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.214 287 G C 1.627 176.423 174.900 -0.173 0.000 1.176 287 G CA 0.628 45.662 45.100 -0.110 0.000 0.786 287 G HN 0.452 nan 8.290 nan 0.000 0.533 288 V N 0.629 120.294 119.914 -0.414 0.000 2.809 288 V HA 0.069 4.188 4.120 -0.002 0.000 0.256 288 V C 2.719 178.649 176.094 -0.273 0.000 1.080 288 V CA 1.110 63.175 62.300 -0.393 0.000 1.102 288 V CB -0.184 31.230 31.823 -0.683 0.000 0.705 288 V HN 0.382 nan 8.190 nan 0.000 0.475 289 L N -0.546 120.521 121.223 -0.260 0.000 2.156 289 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 289 L C 1.595 178.440 176.870 -0.042 0.000 1.095 289 L CA 0.939 55.689 54.840 -0.150 0.000 0.770 289 L CB -0.441 41.538 42.059 -0.133 0.000 0.914 289 L HN 0.502 nan 8.230 nan 0.000 0.439 290 H N 0.000 118.998 119.070 -0.120 0.000 2.539 290 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 290 H CA 0.000 56.003 56.048 -0.074 0.000 1.023 290 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496