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 2oki_1_A DATA FIRST_RESID 94 DATA SEQUENCE KILPHRYPFL LVDKVIYMQP NKTIIGLKQV STNEPFFNGH FPQKQIMPGV DATA SEQUENCE LQIEALAQLA GILCLKSXXX XXXNLFLFAG VDGVRWKKPV LPGDTLTMQA DATA SEQUENCE NLISFKSXXX XAKLSGVGYV NGKVVINISE MTFALS 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 94 K HA 0.000 nan 4.320 nan 0.000 0.191 94 K C 0.000 176.585 176.600 -0.025 0.000 0.988 94 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 94 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 95 I N 1.007 121.560 120.570 -0.029 0.000 2.740 95 I HA 0.707 4.874 4.170 -0.006 0.000 0.303 95 I C -1.294 174.805 176.117 -0.030 0.000 1.044 95 I CA -1.071 60.197 61.300 -0.054 0.000 1.064 95 I CB 1.473 39.417 38.000 -0.092 0.000 1.249 95 I HN 0.412 nan 8.210 nan 0.000 0.433 96 L N 3.937 125.139 121.223 -0.036 0.000 2.376 96 L HA 0.596 4.933 4.340 -0.006 0.000 0.258 96 L C -2.264 174.636 176.870 0.050 0.000 1.013 96 L CA -1.785 53.064 54.840 0.015 0.000 0.822 96 L CB 1.882 43.952 42.059 0.019 0.000 1.388 96 L HN 0.516 nan 8.230 nan 0.000 0.413 97 P HA -0.065 nan 4.420 nan 0.000 0.266 97 P C -1.458 176.027 177.300 0.308 0.000 1.162 97 P CA 0.583 63.817 63.100 0.223 0.000 0.758 97 P CB -0.006 31.788 31.700 0.156 0.000 0.774 98 H N 1.456 120.561 119.070 0.060 0.000 2.947 98 H HA 0.274 4.827 4.556 -0.006 0.000 0.354 98 H C 1.016 176.394 175.328 0.082 0.000 1.085 98 H CA -1.177 54.918 56.048 0.078 0.000 1.253 98 H CB 0.891 30.696 29.762 0.072 0.000 1.757 98 H HN 0.388 nan 8.280 nan 0.000 0.523 99 R N 1.426 122.012 120.500 0.142 0.000 2.070 99 R HA -0.115 4.222 4.340 -0.006 0.000 0.233 99 R C 0.046 176.387 176.300 0.068 0.000 1.137 99 R CA 0.698 56.856 56.100 0.095 0.000 0.945 99 R CB -0.740 29.663 30.300 0.172 0.000 0.845 99 R HN 0.407 nan 8.270 nan 0.000 0.430 100 Y N 3.684 123.988 120.300 0.007 0.000 2.326 100 Y HA 0.117 4.663 4.550 -0.006 0.000 0.333 100 Y C -1.484 174.352 175.900 -0.107 0.000 1.240 100 Y CA -2.583 55.523 58.100 0.009 0.000 1.365 100 Y CB 0.962 39.489 38.460 0.111 0.000 1.289 100 Y HN -0.091 nan 8.280 nan 0.000 0.548 101 P HA -0.094 nan 4.420 nan 0.000 0.223 101 P C -0.777 176.061 177.300 -0.770 0.000 1.151 101 P CA 1.240 63.837 63.100 -0.839 0.000 0.787 101 P CB 0.133 31.157 31.700 -1.126 0.000 0.788 102 F N -0.364 119.522 119.950 -0.106 0.000 2.482 102 F HA 0.375 4.898 4.527 -0.006 0.000 0.331 102 F C 0.535 176.527 175.800 0.320 0.000 1.115 102 F CA -1.489 56.605 58.000 0.156 0.000 0.955 102 F CB 0.955 40.046 39.000 0.151 0.000 1.136 102 F HN -0.335 nan 8.300 nan 0.000 0.452 103 L N 4.194 125.616 121.223 0.332 0.000 2.361 103 L HA 0.261 4.597 4.340 -0.006 0.000 0.278 103 L C 0.080 177.080 176.870 0.216 0.000 1.113 103 L CA 0.432 55.383 54.840 0.186 0.000 0.849 103 L CB 0.287 42.364 42.059 0.030 0.000 1.155 103 L HN 0.637 nan 8.230 nan 0.000 0.452 104 L N 6.008 127.340 121.223 0.181 0.000 2.912 104 L HA 0.299 4.635 4.340 -0.006 0.000 0.240 104 L C -0.758 176.157 176.870 0.074 0.000 1.262 104 L CA -0.201 54.717 54.840 0.131 0.000 1.058 104 L CB 0.032 42.135 42.059 0.073 0.000 1.383 104 L HN 0.304 nan 8.230 nan 0.000 0.512 105 V N -0.897 119.058 119.914 0.068 0.000 2.488 105 V HA 0.195 4.311 4.120 -0.006 0.000 0.293 105 V C 0.008 176.129 176.094 0.045 0.000 1.027 105 V CA -0.544 61.783 62.300 0.044 0.000 0.862 105 V CB 1.935 33.771 31.823 0.022 0.000 1.008 105 V HN 0.126 nan 8.190 nan 0.000 0.428 106 D N 2.737 123.167 120.400 0.050 0.000 2.249 106 D HA 0.073 4.709 4.640 -0.006 0.000 0.205 106 D C 0.677 176.997 176.300 0.034 0.000 0.962 106 D CA 0.852 54.880 54.000 0.046 0.000 0.860 106 D CB 0.801 41.633 40.800 0.052 0.000 0.955 106 D HN 0.537 nan 8.370 nan 0.000 0.505 107 K N 0.207 120.627 120.400 0.032 0.000 2.580 107 K HA 0.228 4.545 4.320 -0.006 0.000 0.258 107 K C -1.867 174.750 176.600 0.029 0.000 0.936 107 K CA -0.394 55.910 56.287 0.027 0.000 0.852 107 K CB 1.948 34.467 32.500 0.030 0.000 1.329 107 K HN -0.316 nan 8.250 nan 0.000 0.430 108 V N 6.281 126.208 119.914 0.022 0.000 2.406 108 V HA 0.258 4.374 4.120 -0.006 0.000 0.272 108 V C 0.988 177.108 176.094 0.043 0.000 1.043 108 V CA -0.363 61.953 62.300 0.025 0.000 0.915 108 V CB 0.906 32.731 31.823 0.003 0.000 0.988 108 V HN 0.751 nan 8.190 nan 0.000 0.466 109 I N 2.014 122.627 120.570 0.072 0.000 3.941 109 I HA 0.527 4.693 4.170 -0.006 0.000 0.335 109 I C -0.192 176.039 176.117 0.190 0.000 1.402 109 I CA -0.091 61.267 61.300 0.097 0.000 1.112 109 I CB 0.190 38.236 38.000 0.077 0.000 1.043 109 I HN 0.540 nan 8.210 nan 0.000 0.395 110 Y N 1.362 121.658 120.300 -0.006 0.000 2.554 110 Y HA 0.557 5.104 4.550 -0.006 0.000 0.338 110 Y C -1.996 173.892 175.900 -0.020 0.000 1.247 110 Y CA -1.382 56.711 58.100 -0.011 0.000 1.255 110 Y CB 1.170 39.626 38.460 -0.006 0.000 1.346 110 Y HN 0.141 nan 8.280 nan 0.000 0.481 111 M N 4.621 123.817 119.600 -0.672 0.000 2.346 111 M HA 0.564 5.040 4.480 -0.006 0.000 0.287 111 M C -2.101 173.859 176.300 -0.567 0.000 1.100 111 M CA -0.113 54.884 55.300 -0.504 0.000 0.950 111 M CB 1.839 34.293 32.600 -0.242 0.000 1.815 111 M HN 1.029 nan 8.290 nan 0.000 0.497 112 Q N 4.465 124.012 119.800 -0.422 0.000 2.394 112 Q HA 0.640 4.976 4.340 -0.006 0.000 0.261 112 Q C -3.016 172.868 176.000 -0.193 0.000 1.023 112 Q CA -1.606 54.027 55.803 -0.284 0.000 0.720 112 Q CB 0.864 29.471 28.738 -0.218 0.000 1.241 112 Q HN 0.520 nan 8.270 nan 0.000 0.483 113 P HA -0.172 nan 4.420 nan 0.000 0.271 113 P C -0.054 177.134 177.300 -0.187 0.000 1.179 113 P CA 1.164 64.163 63.100 -0.167 0.000 0.766 113 P CB 0.322 31.941 31.700 -0.135 0.000 0.789 114 N N -1.039 117.512 118.700 -0.248 0.000 2.644 114 N HA -0.267 4.469 4.740 -0.006 0.000 0.248 114 N C 0.454 175.822 175.510 -0.236 0.000 1.150 114 N CA 1.706 54.561 53.050 -0.325 0.000 0.727 114 N CB -0.686 37.615 38.487 -0.310 0.000 1.091 114 N HN 0.533 nan 8.380 nan 0.000 0.556 115 K N -3.039 117.253 120.400 -0.181 0.000 2.797 115 K HA 0.286 4.603 4.320 -0.006 0.000 0.234 115 K C 0.237 176.783 176.600 -0.090 0.000 1.805 115 K CA 0.417 56.631 56.287 -0.121 0.000 1.052 115 K CB 0.855 33.303 32.500 -0.087 0.000 2.129 115 K HN 0.048 nan 8.250 nan 0.000 0.412 116 T N 0.601 115.109 114.554 -0.075 0.000 2.792 116 T HA 0.672 5.019 4.350 -0.006 0.000 0.303 116 T C -1.910 172.763 174.700 -0.044 0.000 1.310 116 T CA -0.743 61.338 62.100 -0.032 0.000 1.007 116 T CB 1.325 70.217 68.868 0.040 0.000 1.335 116 T HN 0.313 nan 8.240 nan 0.000 0.504 117 I N -0.361 120.212 120.570 0.005 0.000 2.984 117 I HA 0.677 4.843 4.170 -0.006 0.000 0.303 117 I C -1.966 174.203 176.117 0.087 0.000 1.381 117 I CA -1.315 59.995 61.300 0.017 0.000 0.988 117 I CB 2.372 40.343 38.000 -0.049 0.000 1.307 117 I HN 0.605 nan 8.210 nan 0.000 0.460 118 I N 3.409 124.055 120.570 0.127 0.000 2.517 118 I HA 0.547 4.714 4.170 -0.006 0.000 0.280 118 I C 0.230 176.401 176.117 0.089 0.000 1.061 118 I CA -0.296 61.078 61.300 0.123 0.000 1.091 118 I CB 1.614 39.711 38.000 0.162 0.000 1.205 118 I HN 0.874 nan 8.210 nan 0.000 0.459 119 G N 5.689 114.522 108.800 0.055 0.000 2.601 119 G HA2 0.881 4.837 3.960 -0.006 0.000 0.317 119 G HA3 0.881 4.837 3.960 -0.006 0.000 0.317 119 G C -1.088 173.842 174.900 0.051 0.000 1.246 119 G CA -0.514 44.612 45.100 0.044 0.000 1.012 119 G HN 0.422 nan 8.290 nan 0.000 0.494 120 L N -2.629 118.622 121.223 0.047 0.000 2.465 120 L HA 0.836 5.173 4.340 -0.006 0.000 0.257 120 L C -0.742 176.159 176.870 0.052 0.000 0.988 120 L CA -1.296 53.576 54.840 0.053 0.000 0.827 120 L CB 2.232 44.326 42.059 0.058 0.000 1.397 120 L HN 0.572 nan 8.230 nan 0.000 0.410 121 K N 1.470 121.906 120.400 0.058 0.000 2.482 121 K HA 0.526 4.843 4.320 -0.006 0.000 0.251 121 K C -1.371 175.278 176.600 0.082 0.000 0.936 121 K CA -0.611 55.717 56.287 0.068 0.000 0.791 121 K CB 2.082 34.623 32.500 0.068 0.000 1.213 121 K HN 0.850 nan 8.250 nan 0.000 0.428 122 Q N 3.369 123.219 119.800 0.084 0.000 2.349 122 Q HA 0.199 4.535 4.340 -0.006 0.000 0.254 122 Q C -1.257 174.816 176.000 0.122 0.000 0.980 122 Q CA -0.420 55.436 55.803 0.088 0.000 0.924 122 Q CB 1.255 30.033 28.738 0.067 0.000 1.209 122 Q HN 0.381 nan 8.270 nan 0.000 0.445 123 V N 4.574 124.579 119.914 0.151 0.000 2.403 123 V HA 0.150 4.267 4.120 -0.006 0.000 0.265 123 V C 0.187 176.398 176.094 0.195 0.000 1.034 123 V CA 0.052 62.493 62.300 0.236 0.000 1.036 123 V CB 0.230 32.228 31.823 0.291 0.000 1.032 123 V HN 0.806 nan 8.190 nan 0.000 0.478 124 S N 3.276 119.081 115.700 0.174 0.000 2.652 124 S HA 0.245 4.712 4.470 -0.006 0.000 0.270 124 S C 1.448 176.080 174.600 0.052 0.000 1.243 124 S CA -0.022 58.225 58.200 0.078 0.000 0.999 124 S CB 1.469 64.688 63.200 0.031 0.000 0.973 124 S HN 0.939 nan 8.310 nan 0.000 0.544 125 T N -1.323 113.184 114.554 -0.078 0.000 3.081 125 T HA 0.039 4.386 4.350 -0.006 0.000 0.255 125 T C 0.588 175.165 174.700 -0.205 0.000 1.113 125 T CA 0.461 62.422 62.100 -0.231 0.000 1.082 125 T CB -0.349 68.387 68.868 -0.221 0.000 0.939 125 T HN 0.468 nan 8.240 nan 0.000 0.506 126 N N 1.057 119.686 118.700 -0.118 0.000 2.610 126 N HA 0.248 4.984 4.740 -0.006 0.000 0.309 126 N C -0.952 174.472 175.510 -0.142 0.000 1.536 126 N CA -0.366 52.606 53.050 -0.129 0.000 0.954 126 N CB 0.369 38.792 38.487 -0.106 0.000 1.310 126 N HN 0.339 nan 8.380 nan 0.000 0.502 127 E N -0.195 119.889 120.200 -0.193 0.000 2.214 127 E HA 0.366 4.713 4.350 -0.006 0.000 0.274 127 E C -1.685 174.581 176.600 -0.558 0.000 0.977 127 E CA -2.476 53.659 56.400 -0.442 0.000 0.827 127 E CB 1.548 30.729 29.700 -0.865 0.000 1.130 127 E HN 0.127 nan 8.360 nan 0.000 0.394 128 P HA -0.223 nan 4.420 nan 0.000 0.214 128 P C 0.792 177.907 177.300 -0.309 0.000 1.169 128 P CA 1.482 64.294 63.100 -0.479 0.000 0.908 128 P CB -0.111 30.982 31.700 -1.012 0.000 0.791 129 F N -3.529 116.280 119.950 -0.235 0.000 2.664 129 F HA 0.017 4.541 4.527 -0.005 0.000 0.297 129 F C 1.666 177.389 175.800 -0.128 0.000 1.164 129 F CA 0.691 58.595 58.000 -0.160 0.000 1.472 129 F CB -1.646 37.225 39.000 -0.215 0.000 1.108 129 F HN -0.071 nan 8.300 nan 0.000 0.596 130 F N 0.286 119.971 119.950 -0.442 0.000 2.453 130 F HA 0.151 4.675 4.527 -0.005 0.000 0.284 130 F C 0.918 176.609 175.800 -0.182 0.000 1.065 130 F CA -0.579 57.251 58.000 -0.284 0.000 1.411 130 F CB -0.073 38.643 39.000 -0.473 0.000 1.131 130 F HN -0.247 nan 8.300 nan 0.000 0.582 131 N N 1.239 119.935 118.700 -0.006 0.000 2.418 131 N HA 0.165 4.901 4.740 -0.006 0.000 0.277 131 N C 0.540 176.103 175.510 0.088 0.000 1.317 131 N CA 1.013 54.058 53.050 -0.007 0.000 0.922 131 N CB 0.629 39.090 38.487 -0.043 0.000 1.194 131 N HN 0.480 nan 8.380 nan 0.000 0.485 132 G N 1.043 109.937 108.800 0.156 0.000 4.541 132 G HA2 -0.033 3.923 3.960 -0.006 0.000 0.221 132 G HA3 -0.033 3.923 3.960 -0.006 0.000 0.221 132 G C -0.531 174.561 174.900 0.320 0.000 0.774 132 G CA -0.263 44.965 45.100 0.213 0.000 1.044 132 G HN 0.935 nan 8.290 nan 0.000 0.768 133 H N -1.447 117.775 119.070 0.253 0.000 2.898 133 H HA 0.389 4.941 4.556 -0.006 0.000 0.259 133 H C -2.212 173.401 175.328 0.475 0.000 1.324 133 H CA -0.788 55.421 56.048 0.268 0.000 1.474 133 H CB 0.011 29.860 29.762 0.144 0.000 1.873 133 H HN -0.059 nan 8.280 nan 0.000 0.482 134 F N 1.143 121.059 119.950 -0.055 0.000 2.518 134 F HA 0.465 4.988 4.527 -0.006 0.000 0.338 134 F C -1.503 174.264 175.800 -0.055 0.000 1.065 134 F CA -2.393 55.533 58.000 -0.125 0.000 1.012 134 F CB -0.131 38.841 39.000 -0.047 0.000 1.297 134 F HN 0.355 nan 8.300 nan 0.000 0.489 135 P HA -0.188 nan 4.420 nan 0.000 0.255 135 P C -0.212 177.138 177.300 0.083 0.000 1.104 135 P CA 0.890 64.006 63.100 0.026 0.000 0.764 135 P CB 0.577 32.293 31.700 0.027 0.000 0.682 136 Q N 2.603 122.442 119.800 0.065 0.000 2.485 136 Q HA -0.019 4.318 4.340 -0.006 0.000 0.182 136 Q C -0.929 175.113 176.000 0.069 0.000 0.571 136 Q CA -0.004 55.850 55.803 0.085 0.000 0.868 136 Q CB -0.157 28.667 28.738 0.143 0.000 0.902 136 Q HN 0.253 nan 8.270 nan 0.000 0.293 137 K N 1.532 122.006 120.400 0.124 0.000 3.072 137 K HA 0.373 4.690 4.320 -0.006 0.000 0.216 137 K C -1.382 175.313 176.600 0.159 0.000 1.253 137 K CA 0.951 57.293 56.287 0.090 0.000 0.891 137 K CB 0.879 33.420 32.500 0.069 0.000 1.224 137 K HN 0.445 nan 8.250 nan 0.000 0.570 138 Q N 3.484 123.336 119.800 0.085 0.000 2.286 138 Q HA 0.431 4.767 4.340 -0.006 0.000 0.267 138 Q C -0.221 175.962 176.000 0.306 0.000 1.028 138 Q CA 0.395 56.291 55.803 0.155 0.000 0.901 138 Q CB 0.004 28.451 28.738 -0.486 0.000 1.183 138 Q HN 0.580 nan 8.270 nan 0.000 0.392 139 I N 2.924 123.802 120.570 0.513 0.000 2.418 139 I HA 0.305 4.472 4.170 -0.006 0.000 0.287 139 I C 0.334 176.675 176.117 0.373 0.000 1.008 139 I CA -0.760 60.778 61.300 0.396 0.000 1.104 139 I CB 2.065 40.171 38.000 0.178 0.000 1.264 139 I HN 0.841 nan 8.210 nan 0.000 0.438 140 M N 8.674 128.453 119.600 0.298 0.000 2.390 140 M HA 0.177 4.654 4.480 -0.006 0.000 0.353 140 M C -2.193 174.004 176.300 -0.171 0.000 1.623 140 M CA -0.826 54.437 55.300 -0.061 0.000 1.065 140 M CB 0.193 32.726 32.600 -0.112 0.000 2.025 140 M HN 0.180 nan 8.290 nan 0.000 0.461 141 P HA -0.030 nan 4.420 nan 0.000 0.258 141 P C 0.657 177.742 177.300 -0.360 0.000 1.172 141 P CA 0.426 63.357 63.100 -0.281 0.000 0.762 141 P CB 0.475 32.031 31.700 -0.240 0.000 0.764 142 G N 2.916 111.370 108.800 -0.575 0.000 2.507 142 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.221 142 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.221 142 G C 1.473 176.292 174.900 -0.135 0.000 1.119 142 G CA 0.514 45.094 45.100 -0.866 0.000 0.751 142 G HN 0.404 nan 8.290 nan 0.000 0.574 143 V N 0.652 120.427 119.914 -0.232 0.000 2.427 143 V HA -0.031 4.086 4.120 -0.006 0.000 0.248 143 V C 2.717 178.774 176.094 -0.062 0.000 1.051 143 V CA 1.218 63.529 62.300 0.018 0.000 1.048 143 V CB -0.182 31.605 31.823 -0.060 0.000 0.666 143 V HN 0.383 nan 8.190 nan 0.000 0.456 144 L N -0.632 120.454 121.223 -0.229 0.000 2.551 144 L HA -0.096 4.240 4.340 -0.006 0.000 0.228 144 L C 2.338 179.047 176.870 -0.270 0.000 1.153 144 L CA 0.833 55.452 54.840 -0.367 0.000 0.851 144 L CB -0.406 41.285 42.059 -0.615 0.000 0.959 144 L HN 0.432 nan 8.230 nan 0.000 0.451 145 Q N 0.258 119.990 119.800 -0.113 0.000 2.163 145 Q HA -0.085 4.252 4.340 -0.006 0.000 0.198 145 Q C 2.354 178.364 176.000 0.016 0.000 0.954 145 Q CA 1.030 56.820 55.803 -0.020 0.000 0.851 145 Q CB 0.137 28.946 28.738 0.120 0.000 0.928 145 Q HN 0.649 nan 8.270 nan 0.000 0.459 146 I N -1.234 119.388 120.570 0.087 0.000 2.676 146 I HA -0.120 4.046 4.170 -0.006 0.000 0.259 146 I C 1.961 178.061 176.117 -0.028 0.000 1.194 146 I CA 1.238 62.569 61.300 0.052 0.000 1.473 146 I CB -0.066 38.009 38.000 0.125 0.000 1.096 146 I HN 0.063 nan 8.210 nan 0.000 0.443 147 E N 2.378 122.534 120.200 -0.073 0.000 2.015 147 E HA -0.129 4.218 4.350 -0.006 0.000 0.191 147 E C 2.257 178.778 176.600 -0.132 0.000 0.991 147 E CA 2.026 58.339 56.400 -0.146 0.000 0.802 147 E CB -0.383 29.159 29.700 -0.264 0.000 0.759 147 E HN 0.505 nan 8.360 nan 0.000 0.447 148 A N 0.838 123.592 122.820 -0.110 0.000 1.927 148 A HA -0.207 4.110 4.320 -0.006 0.000 0.220 148 A C 2.410 179.959 177.584 -0.058 0.000 1.185 148 A CA 1.781 53.781 52.037 -0.061 0.000 0.639 148 A CB -0.958 18.005 19.000 -0.063 0.000 0.820 148 A HN 0.404 nan 8.150 nan 0.000 0.451 149 L N -1.403 119.778 121.223 -0.071 0.000 2.217 149 L HA -0.104 4.232 4.340 -0.006 0.000 0.211 149 L C 2.937 179.759 176.870 -0.080 0.000 1.107 149 L CA 0.786 55.587 54.840 -0.065 0.000 0.783 149 L CB -0.305 41.719 42.059 -0.059 0.000 0.919 149 L HN 0.479 nan 8.230 nan 0.000 0.442 150 A N -0.840 121.877 122.820 -0.171 0.000 1.970 150 A HA -0.155 4.161 4.320 -0.006 0.000 0.216 150 A C 2.132 179.644 177.584 -0.121 0.000 1.170 150 A CA 0.783 52.632 52.037 -0.315 0.000 0.645 150 A CB -0.178 18.168 19.000 -1.090 0.000 0.816 150 A HN 0.432 nan 8.150 nan 0.000 0.447 151 Q N -0.560 119.183 119.800 -0.095 0.000 2.079 151 Q HA -0.046 4.290 4.340 -0.006 0.000 0.200 151 Q C 2.060 178.044 176.000 -0.028 0.000 0.974 151 Q CA 1.041 56.835 55.803 -0.014 0.000 0.840 151 Q CB -0.272 28.480 28.738 0.022 0.000 0.898 151 Q HN 0.585 nan 8.270 nan 0.000 0.430 152 L N 0.592 121.789 121.223 -0.043 0.000 2.056 152 L HA -0.109 4.228 4.340 -0.006 0.000 0.207 152 L C 2.212 179.025 176.870 -0.096 0.000 1.078 152 L CA 1.544 56.352 54.840 -0.054 0.000 0.749 152 L CB -0.759 41.276 42.059 -0.040 0.000 0.901 152 L HN 0.174 nan 8.230 nan 0.000 0.433 153 A N -0.268 122.490 122.820 -0.103 0.000 1.933 153 A HA -0.123 4.194 4.320 -0.006 0.000 0.218 153 A C 2.295 179.614 177.584 -0.441 0.000 1.175 153 A CA 1.559 53.473 52.037 -0.205 0.000 0.628 153 A CB -1.071 17.880 19.000 -0.082 0.000 0.814 153 A HN 0.512 nan 8.150 nan 0.000 0.444 154 G N 0.072 108.643 108.800 -0.382 0.000 2.394 154 G HA2 -0.134 3.822 3.960 -0.006 0.000 0.215 154 G HA3 -0.134 3.822 3.960 -0.006 0.000 0.215 154 G C 1.446 176.173 174.900 -0.287 0.000 1.165 154 G CA 0.949 45.795 45.100 -0.423 0.000 0.784 154 G HN 0.484 nan 8.290 nan 0.000 0.535 155 I N 0.570 121.040 120.570 -0.166 0.000 2.502 155 I HA -0.153 4.014 4.170 -0.006 0.000 0.258 155 I C 2.489 178.507 176.117 -0.166 0.000 1.172 155 I CA 0.569 61.795 61.300 -0.124 0.000 1.430 155 I CB -0.149 37.802 38.000 -0.083 0.000 1.086 155 I HN 0.163 nan 8.210 nan 0.000 0.440 156 L N -0.023 121.066 121.223 -0.223 0.000 2.127 156 L HA -0.149 4.188 4.340 -0.006 0.000 0.203 156 L C 2.556 179.252 176.870 -0.290 0.000 1.080 156 L CA 1.434 56.136 54.840 -0.230 0.000 0.768 156 L CB -0.151 41.773 42.059 -0.225 0.000 0.924 156 L HN 0.355 nan 8.230 nan 0.000 0.444 157 C N -0.030 119.010 119.300 -0.434 0.000 2.425 157 C HA -0.162 4.294 4.460 -0.006 0.000 0.277 157 C C 2.638 177.343 174.990 -0.476 0.000 1.280 157 C CA 0.203 58.859 59.018 -0.603 0.000 1.744 157 C CB -0.915 26.052 27.740 -1.289 0.000 1.989 157 C HN 0.490 nan 8.230 nan 0.000 0.491 158 L N 0.922 121.944 121.223 -0.336 0.000 2.083 158 L HA -0.071 4.266 4.340 -0.006 0.000 0.209 158 L C 2.234 179.069 176.870 -0.058 0.000 1.083 158 L CA 1.847 56.621 54.840 -0.110 0.000 0.752 158 L CB -0.532 41.495 42.059 -0.053 0.000 0.899 158 L HN 0.222 nan 8.230 nan 0.000 0.433 159 K N -0.970 119.369 120.400 -0.101 0.000 2.458 159 K HA 0.210 4.527 4.320 -0.006 0.000 0.194 159 K C 0.611 177.157 176.600 -0.089 0.000 1.024 159 K CA 0.064 56.303 56.287 -0.081 0.000 1.108 159 K CB 0.224 32.664 32.500 -0.100 0.000 0.846 159 K HN 0.210 nan 8.250 nan 0.000 0.518 168 L N 3.322 124.417 121.223 -0.213 0.000 2.362 168 L HA 0.613 4.950 4.340 -0.006 0.000 0.275 168 L C -1.075 175.632 176.870 -0.271 0.000 0.998 168 L CA -0.406 54.369 54.840 -0.108 0.000 0.820 168 L CB 1.057 43.089 42.059 -0.045 0.000 1.270 168 L HN 0.371 nan 8.230 nan 0.000 0.415 169 F N 4.764 124.766 119.950 0.086 0.000 2.334 169 F HA 0.471 4.994 4.527 -0.006 0.000 0.367 169 F C 0.751 176.694 175.800 0.238 0.000 1.115 169 F CA -0.387 57.708 58.000 0.159 0.000 1.116 169 F CB 1.282 40.377 39.000 0.157 0.000 1.230 169 F HN 0.333 nan 8.300 nan 0.000 0.484 170 L N 4.066 125.454 121.223 0.275 0.000 2.255 170 L HA 0.456 4.793 4.340 -0.006 0.000 0.289 170 L C -0.343 176.657 176.870 0.218 0.000 1.046 170 L CA -0.926 54.042 54.840 0.213 0.000 0.816 170 L CB -0.007 42.100 42.059 0.079 0.000 1.197 170 L HN 0.570 nan 8.230 nan 0.000 0.427 171 F N 4.607 124.533 119.950 -0.040 0.000 2.484 171 F HA 0.358 4.884 4.527 -0.001 0.000 0.355 171 F C 1.216 176.865 175.800 -0.251 0.000 1.170 171 F CA 0.049 57.817 58.000 -0.387 0.000 1.025 171 F CB 0.120 38.929 39.000 -0.317 0.000 1.107 171 F HN 0.722 nan 8.300 nan 0.000 0.589 172 A N 4.133 126.755 122.820 -0.331 0.000 1.878 172 A HA 0.491 4.807 4.320 -0.006 0.000 0.213 172 A C 1.263 178.587 177.584 -0.435 0.000 1.192 172 A CA 1.096 52.954 52.037 -0.297 0.000 0.619 172 A CB -0.758 18.161 19.000 -0.135 0.000 0.837 172 A HN 0.883 nan 8.150 nan 0.000 0.446 173 G N -2.747 105.730 108.800 -0.538 0.000 2.600 173 G HA2 0.498 4.455 3.960 -0.006 0.000 0.293 173 G HA3 0.498 4.455 3.960 -0.006 0.000 0.293 173 G C -1.800 172.852 174.900 -0.412 0.000 1.408 173 G CA 0.287 45.113 45.100 -0.456 0.000 0.782 173 G HN 0.959 nan 8.290 nan 0.000 0.482 174 V N 0.203 119.965 119.914 -0.253 0.000 2.932 174 V HA 0.681 4.798 4.120 -0.006 0.000 0.307 174 V C -1.873 174.173 176.094 -0.080 0.000 1.147 174 V CA -0.854 61.375 62.300 -0.118 0.000 0.951 174 V CB 2.334 34.121 31.823 -0.060 0.000 1.031 174 V HN 0.840 nan 8.190 nan 0.000 0.426 175 D N 3.908 124.279 120.400 -0.049 0.000 2.575 175 D HA 0.567 5.203 4.640 -0.006 0.000 0.236 175 D C 0.481 176.739 176.300 -0.070 0.000 1.075 175 D CA 0.361 54.329 54.000 -0.054 0.000 0.860 175 D CB 1.867 42.647 40.800 -0.034 0.000 1.475 175 D HN 1.338 nan 8.370 nan 0.000 0.474 176 G N 0.478 109.227 108.800 -0.085 0.000 2.363 176 G HA2 -0.139 3.817 3.960 -0.006 0.000 0.286 176 G HA3 -0.139 3.817 3.960 -0.006 0.000 0.286 176 G C -0.251 174.548 174.900 -0.169 0.000 0.975 176 G CA -0.183 44.853 45.100 -0.106 0.000 1.309 176 G HN 0.378 nan 8.290 nan 0.000 0.491 177 V N 3.147 122.904 119.914 -0.262 0.000 2.370 177 V HA 0.645 4.761 4.120 -0.006 0.000 0.283 177 V C 0.253 176.008 176.094 -0.564 0.000 1.023 177 V CA -0.896 61.130 62.300 -0.456 0.000 0.857 177 V CB 1.529 32.985 31.823 -0.611 0.000 0.985 177 V HN 0.524 nan 8.190 nan 0.000 0.443 178 R N 3.866 124.077 120.500 -0.483 0.000 2.480 178 R HA 0.387 4.723 4.340 -0.006 0.000 0.306 178 R C -1.258 174.841 176.300 -0.334 0.000 0.958 178 R CA -0.507 55.398 56.100 -0.325 0.000 0.861 178 R CB 1.927 32.141 30.300 -0.143 0.000 1.171 178 R HN 0.636 nan 8.270 nan 0.000 0.445 179 W N 4.439 125.733 121.300 -0.010 0.000 2.308 179 W HA 0.274 4.930 4.660 -0.007 0.000 0.311 179 W C 0.747 177.265 176.519 -0.002 0.000 1.088 179 W CA -0.681 56.657 57.345 -0.011 0.000 1.309 179 W CB 0.970 30.422 29.460 -0.013 0.000 1.229 179 W HN 0.396 nan 8.180 nan 0.000 0.427 180 K N 2.218 122.721 120.400 0.171 0.000 2.054 180 K HA 0.080 4.396 4.320 -0.006 0.000 0.207 180 K C 0.554 177.226 176.600 0.121 0.000 1.031 180 K CA 0.691 57.048 56.287 0.117 0.000 0.952 180 K CB 0.101 32.647 32.500 0.077 0.000 0.775 180 K HN 0.194 nan 8.250 nan 0.000 0.447 181 K N 1.394 121.864 120.400 0.116 0.000 2.208 181 K HA 0.335 4.651 4.320 -0.006 0.000 0.247 181 K C -2.620 174.039 176.600 0.098 0.000 0.953 181 K CA -2.224 54.122 56.287 0.097 0.000 0.837 181 K CB 1.683 34.234 32.500 0.084 0.000 1.131 181 K HN -0.159 nan 8.250 nan 0.000 0.431 182 P HA 0.099 nan 4.420 nan 0.000 0.275 182 P C -1.159 176.192 177.300 0.084 0.000 1.227 182 P CA -0.496 62.644 63.100 0.066 0.000 0.781 182 P CB 0.841 32.577 31.700 0.059 0.000 0.906 183 V N 4.465 124.434 119.914 0.091 0.000 2.427 183 V HA 0.340 4.456 4.120 -0.006 0.000 0.286 183 V C 0.424 176.624 176.094 0.177 0.000 1.034 183 V CA -0.356 62.014 62.300 0.116 0.000 0.893 183 V CB 0.839 32.721 31.823 0.098 0.000 0.982 183 V HN 0.369 nan 8.190 nan 0.000 0.452 184 L N 5.337 126.661 121.223 0.168 0.000 2.298 184 L HA 0.619 4.955 4.340 -0.006 0.000 0.268 184 L C -2.546 174.442 176.870 0.197 0.000 1.010 184 L CA -2.346 52.606 54.840 0.187 0.000 0.812 184 L CB 1.854 43.971 42.059 0.098 0.000 1.331 184 L HN 0.357 nan 8.230 nan 0.000 0.450 185 P HA 0.167 nan 4.420 nan 0.000 0.271 185 P C 0.537 177.866 177.300 0.048 0.000 1.216 185 P CA 0.626 63.771 63.100 0.075 0.000 0.771 185 P CB 0.959 32.566 31.700 -0.156 0.000 0.864 186 G N 1.944 110.782 108.800 0.064 0.000 2.284 186 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.230 186 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.230 186 G C 0.068 175.003 174.900 0.059 0.000 1.021 186 G CA -0.283 44.843 45.100 0.043 0.000 0.619 186 G HN 0.497 nan 8.290 nan 0.000 0.510 187 D N 1.288 121.736 120.400 0.080 0.000 2.362 187 D HA 0.519 5.156 4.640 -0.006 0.000 0.242 187 D C 0.283 176.635 176.300 0.086 0.000 1.132 187 D CA 0.774 54.822 54.000 0.081 0.000 0.907 187 D CB 0.966 41.823 40.800 0.095 0.000 1.195 187 D HN 0.104 nan 8.370 nan 0.000 0.429 188 T N 2.026 116.626 114.554 0.077 0.000 2.788 188 T HA 0.271 4.617 4.350 -0.006 0.000 0.296 188 T C -0.137 174.615 174.700 0.086 0.000 1.009 188 T CA -0.642 61.504 62.100 0.077 0.000 0.949 188 T CB 0.612 69.518 68.868 0.064 0.000 0.946 188 T HN 0.071 nan 8.240 nan 0.000 0.453 189 L N 4.571 125.845 121.223 0.084 0.000 2.313 189 L HA 0.380 4.716 4.340 -0.006 0.000 0.282 189 L C 0.131 177.049 176.870 0.080 0.000 1.092 189 L CA 0.453 55.339 54.840 0.077 0.000 0.831 189 L CB 0.394 42.486 42.059 0.055 0.000 1.159 189 L HN 0.538 nan 8.230 nan 0.000 0.442 190 T N 7.219 121.843 114.554 0.116 0.000 2.770 190 T HA 0.524 4.870 4.350 -0.006 0.000 0.297 190 T C 0.056 174.812 174.700 0.092 0.000 0.997 190 T CA -0.273 61.919 62.100 0.153 0.000 0.949 190 T CB 0.361 69.387 68.868 0.263 0.000 0.941 190 T HN 0.523 nan 8.240 nan 0.000 0.457 191 M N 2.870 122.491 119.600 0.035 0.000 2.537 191 M HA 0.561 5.038 4.480 -0.006 0.000 0.324 191 M C -0.203 176.095 176.300 -0.002 0.000 1.187 191 M CA -0.802 54.471 55.300 -0.046 0.000 0.993 191 M CB 1.930 34.506 32.600 -0.041 0.000 1.666 191 M HN 0.447 nan 8.290 nan 0.000 0.461 192 Q N 0.937 120.707 119.800 -0.050 0.000 2.320 192 Q HA 0.771 5.107 4.340 -0.006 0.000 0.272 192 Q C -2.286 173.697 176.000 -0.028 0.000 1.023 192 Q CA -0.570 55.237 55.803 0.007 0.000 0.855 192 Q CB 2.639 31.427 28.738 0.084 0.000 1.367 192 Q HN 0.897 nan 8.270 nan 0.000 0.406 193 A N 3.110 125.920 122.820 -0.016 0.000 2.475 193 A HA 0.783 5.099 4.320 -0.006 0.000 0.301 193 A C -1.578 175.991 177.584 -0.024 0.000 1.059 193 A CA -0.772 51.248 52.037 -0.027 0.000 0.710 193 A CB 1.518 20.491 19.000 -0.044 0.000 1.288 193 A HN 0.853 nan 8.150 nan 0.000 0.408 194 N N 0.475 119.163 118.700 -0.020 0.000 2.296 194 N HA 0.492 5.229 4.740 -0.006 0.000 0.294 194 N C -0.958 174.531 175.510 -0.035 0.000 1.033 194 N CA -0.732 52.304 53.050 -0.024 0.000 0.839 194 N CB 2.214 40.698 38.487 -0.004 0.000 1.395 194 N HN 0.557 nan 8.380 nan 0.000 0.479 195 L N 2.597 123.780 121.223 -0.067 0.000 2.490 195 L HA 0.150 4.486 4.340 -0.006 0.000 0.274 195 L C 0.251 177.104 176.870 -0.028 0.000 1.201 195 L CA 0.605 55.401 54.840 -0.073 0.000 0.869 195 L CB 0.182 42.144 42.059 -0.161 0.000 1.123 195 L HN 0.721 nan 8.230 nan 0.000 0.484 196 I N 1.371 121.951 120.570 0.017 0.000 3.565 196 I HA 0.222 4.389 4.170 -0.006 0.000 0.287 196 I C 0.300 176.450 176.117 0.054 0.000 1.193 196 I CA 0.462 61.783 61.300 0.034 0.000 1.402 196 I CB -0.024 38.008 38.000 0.054 0.000 1.284 196 I HN 0.621 nan 8.210 nan 0.000 0.454 197 S N -0.267 115.497 115.700 0.106 0.000 2.567 197 S HA 0.484 4.951 4.470 -0.006 0.000 0.270 197 S C -1.235 173.566 174.600 0.335 0.000 1.152 197 S CA -0.325 57.969 58.200 0.157 0.000 0.835 197 S CB 2.523 65.801 63.200 0.128 0.000 1.115 197 S HN 0.007 nan 8.310 nan 0.000 0.459 198 F N 2.223 122.201 119.950 0.047 0.000 2.710 198 F HA 0.379 4.902 4.527 -0.005 0.000 0.345 198 F C -0.033 175.808 175.800 0.067 0.000 1.362 198 F CA -0.851 57.191 58.000 0.070 0.000 1.175 198 F CB 0.678 39.709 39.000 0.053 0.000 1.561 198 F HN 0.369 nan 8.300 nan 0.000 0.593 199 K N 2.251 122.736 120.400 0.143 0.000 2.167 199 K HA 0.158 4.475 4.320 -0.006 0.000 0.275 199 K C 0.979 177.592 176.600 0.022 0.000 1.103 199 K CA -0.054 56.280 56.287 0.078 0.000 0.963 199 K CB 0.295 32.833 32.500 0.064 0.000 1.243 199 K HN 0.583 nan 8.250 nan 0.000 0.407 206 K N 0.502 121.073 120.400 0.286 0.000 2.525 206 K HA 0.721 5.038 4.320 -0.006 0.000 0.254 206 K C -1.815 174.889 176.600 0.174 0.000 0.934 206 K CA -0.611 55.825 56.287 0.249 0.000 0.802 206 K CB 2.208 34.814 32.500 0.176 0.000 1.295 206 K HN 0.503 nan 8.250 nan 0.000 0.433 207 L N 0.281 121.614 121.223 0.184 0.000 2.469 207 L HA 0.496 4.832 4.340 -0.006 0.000 0.256 207 L C -0.250 176.681 176.870 0.102 0.000 1.006 207 L CA -0.770 54.128 54.840 0.096 0.000 0.832 207 L CB 1.758 43.832 42.059 0.026 0.000 1.421 207 L HN 0.738 nan 8.230 nan 0.000 0.410 208 S N -1.052 114.676 115.700 0.047 0.000 2.621 208 S HA 0.997 5.463 4.470 -0.006 0.000 0.302 208 S C -0.269 174.334 174.600 0.005 0.000 1.093 208 S CA -0.300 57.917 58.200 0.028 0.000 1.017 208 S CB 1.918 65.124 63.200 0.011 0.000 1.077 208 S HN 1.062 nan 8.310 nan 0.000 0.517 209 G N 0.039 108.826 108.800 -0.021 0.000 2.731 209 G HA2 0.588 4.544 3.960 -0.006 0.000 0.298 209 G HA3 0.588 4.544 3.960 -0.006 0.000 0.298 209 G C -1.647 173.186 174.900 -0.112 0.000 1.424 209 G CA -0.661 44.406 45.100 -0.055 0.000 1.029 209 G HN 0.864 nan 8.290 nan 0.000 0.518 210 V N 0.278 120.085 119.914 -0.178 0.000 2.735 210 V HA 0.922 5.039 4.120 -0.006 0.000 0.310 210 V C 0.475 176.273 176.094 -0.494 0.000 1.061 210 V CA -0.456 61.645 62.300 -0.332 0.000 0.913 210 V CB 2.153 33.738 31.823 -0.396 0.000 1.005 210 V HN 1.145 nan 8.190 nan 0.000 0.428 211 G N 2.295 110.794 108.800 -0.500 0.000 2.609 211 G HA2 0.727 4.683 3.960 -0.006 0.000 0.308 211 G HA3 0.727 4.683 3.960 -0.006 0.000 0.308 211 G C -1.693 172.974 174.900 -0.388 0.000 1.369 211 G CA -0.347 44.514 45.100 -0.398 0.000 0.958 211 G HN 0.502 nan 8.290 nan 0.000 0.499 212 Y N 0.328 120.642 120.300 0.024 0.000 2.602 212 Y HA 0.707 5.254 4.550 -0.005 0.000 0.342 212 Y C -0.200 175.718 175.900 0.030 0.000 1.029 212 Y CA -1.458 56.657 58.100 0.025 0.000 1.080 212 Y CB 2.551 41.020 38.460 0.016 0.000 1.284 212 Y HN 0.317 nan 8.280 nan 0.000 0.485 213 V N 2.292 122.332 119.914 0.210 0.000 2.447 213 V HA 0.280 4.396 4.120 -0.006 0.000 0.292 213 V C -0.707 175.446 176.094 0.099 0.000 1.021 213 V CA -1.317 61.061 62.300 0.130 0.000 0.850 213 V CB 1.039 32.923 31.823 0.103 0.000 1.005 213 V HN 0.934 nan 8.190 nan 0.000 0.426 214 N N 3.942 122.686 118.700 0.072 0.000 2.758 214 N HA -0.197 4.540 4.740 -0.006 0.000 0.248 214 N C 1.194 176.709 175.510 0.009 0.000 1.076 214 N CA 1.397 54.467 53.050 0.033 0.000 0.696 214 N CB -1.024 37.482 38.487 0.032 0.000 0.979 214 N HN 1.564 nan 8.380 nan 0.000 0.550 215 G N -1.086 107.703 108.800 -0.018 0.000 2.189 215 G HA2 -0.369 3.587 3.960 -0.006 0.000 0.267 215 G HA3 -0.369 3.587 3.960 -0.006 0.000 0.267 215 G C 0.044 174.917 174.900 -0.045 0.000 0.975 215 G CA 1.066 46.097 45.100 -0.115 0.000 0.644 215 G HN 0.532 nan 8.290 nan 0.000 0.537 216 K N 0.333 120.773 120.400 0.068 0.000 2.235 216 K HA 0.557 4.874 4.320 -0.006 0.000 0.266 216 K C 0.402 177.127 176.600 0.207 0.000 0.980 216 K CA -0.860 55.491 56.287 0.107 0.000 0.849 216 K CB 2.471 35.016 32.500 0.075 0.000 1.098 216 K HN 0.013 nan 8.250 nan 0.000 0.445 217 V N 3.876 123.929 119.914 0.231 0.000 2.585 217 V HA -0.043 4.073 4.120 -0.006 0.000 0.296 217 V C 1.053 177.214 176.094 0.111 0.000 1.035 217 V CA 0.275 62.701 62.300 0.211 0.000 1.084 217 V CB 0.942 32.861 31.823 0.161 0.000 0.953 217 V HN 0.735 nan 8.190 nan 0.000 0.483 218 V N 3.086 123.044 119.914 0.073 0.000 3.432 218 V HA 0.596 4.712 4.120 -0.006 0.000 0.298 218 V C 0.191 176.336 176.094 0.084 0.000 1.464 218 V CA 0.076 62.426 62.300 0.084 0.000 1.046 218 V CB 0.120 31.998 31.823 0.092 0.000 0.887 218 V HN 0.673 nan 8.190 nan 0.000 0.441 219 I N 0.360 120.933 120.570 0.004 0.000 2.718 219 I HA 0.428 4.594 4.170 -0.006 0.000 0.287 219 I C -2.378 173.653 176.117 -0.143 0.000 1.645 219 I CA -0.180 61.087 61.300 -0.054 0.000 1.030 219 I CB 1.947 39.958 38.000 0.019 0.000 1.470 219 I HN 0.120 nan 8.210 nan 0.000 0.455 220 N N 7.777 126.361 118.700 -0.194 0.000 2.258 220 N HA 0.671 5.407 4.740 -0.006 0.000 0.299 220 N C -1.456 173.928 175.510 -0.210 0.000 1.047 220 N CA -0.355 52.592 53.050 -0.173 0.000 0.814 220 N CB 2.828 41.241 38.487 -0.124 0.000 1.413 220 N HN 0.454 nan 8.380 nan 0.000 0.478 221 I N 1.436 121.918 120.570 -0.147 0.000 2.503 221 I HA 0.119 4.286 4.170 -0.006 0.000 0.282 221 I C 1.045 177.124 176.117 -0.063 0.000 1.059 221 I CA -0.218 61.009 61.300 -0.121 0.000 1.081 221 I CB 1.718 39.668 38.000 -0.083 0.000 1.210 221 I HN 0.385 nan 8.210 nan 0.000 0.450 222 S N 3.598 119.262 115.700 -0.060 0.000 2.399 222 S HA -0.112 4.355 4.470 -0.006 0.000 0.231 222 S C 0.535 175.137 174.600 0.003 0.000 1.022 222 S CA 1.097 59.280 58.200 -0.028 0.000 0.983 222 S CB -0.076 63.105 63.200 -0.032 0.000 0.803 222 S HN 0.777 nan 8.310 nan 0.000 0.480 223 E N -0.461 119.747 120.200 0.014 0.000 2.388 223 E HA 0.362 4.708 4.350 -0.006 0.000 0.289 223 E C -1.713 174.946 176.600 0.098 0.000 0.944 223 E CA -0.356 56.080 56.400 0.061 0.000 0.792 223 E CB 0.866 30.595 29.700 0.049 0.000 1.239 223 E HN 0.067 nan 8.360 nan 0.000 0.412 224 M N 2.667 122.388 119.600 0.201 0.000 2.311 224 M HA 0.398 4.874 4.480 -0.006 0.000 0.325 224 M C -0.933 175.569 176.300 0.336 0.000 1.061 224 M CA -0.641 54.849 55.300 0.317 0.000 0.957 224 M CB 2.324 35.244 32.600 0.532 0.000 1.646 224 M HN 0.440 nan 8.290 nan 0.000 0.434 225 T N 3.208 117.833 114.554 0.118 0.000 2.779 225 T HA 0.650 4.997 4.350 -0.006 0.000 0.280 225 T C -1.013 173.716 174.700 0.048 0.000 0.987 225 T CA -0.350 61.836 62.100 0.143 0.000 0.966 225 T CB 0.443 69.319 68.868 0.012 0.000 0.933 225 T HN 0.253 nan 8.240 nan 0.000 0.442 226 F N 1.937 122.021 119.950 0.224 0.000 2.477 226 F HA 0.691 5.215 4.527 -0.004 0.000 0.335 226 F C 0.527 176.442 175.800 0.192 0.000 1.130 226 F CA -1.119 57.051 58.000 0.284 0.000 0.948 226 F CB 1.168 40.406 39.000 0.398 0.000 1.154 226 F HN 0.686 nan 8.300 nan 0.000 0.439 227 A N 3.577 126.528 122.820 0.219 0.000 2.239 227 A HA 0.795 5.112 4.320 -0.006 0.000 0.303 227 A C -0.991 176.534 177.584 -0.098 0.000 1.114 227 A CA -0.638 51.428 52.037 0.048 0.000 0.871 227 A CB 0.861 19.859 19.000 -0.002 0.000 1.201 227 A HN 0.714 nan 8.150 nan 0.000 0.506 228 L N 0.623 121.730 121.223 -0.194 0.000 2.325 228 L HA 0.505 4.841 4.340 -0.006 0.000 0.278 228 L C 0.377 177.132 176.870 -0.192 0.000 1.023 228 L CA 0.503 55.145 54.840 -0.329 0.000 0.811 228 L CB 1.163 43.006 42.059 -0.360 0.000 1.249 228 L HN 1.125 nan 8.230 nan 0.000 0.431 229 S N 0.000 115.585 115.700 -0.192 0.000 2.498 229 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 229 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 229 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517