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 3izg_1_G DATA FIRST_RESID 100 DATA SEQUENCE LTADVLIYDI EDAMNHYDVR SEYTSQLGES LAMAADGAVL AEIAGLCNVE DATA SEQUENCE SKYNENIEGL GTATVIETTQ NKAALTDQVA LGKEIIAALT KARAALTKNY DATA SEQUENCE VPAADRVFYC DPDSYSAILA ALMPNAANYA ALIDPEKGSI RNVMGFEVVE DATA SEQUENCE VPHLTAGGAG TAREGTTGQK HVFPANKGEG NVKVAKDNVI GLFMHRSAVG DATA SEQUENCE TVKLRDLALE RARRANFQAD QIIAKYAMGH GGLRPEAAGA VVFKVE 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.899 176.870 0.048 0.000 1.165 100 L CA 0.000 54.876 54.840 0.059 0.000 0.813 100 L CB 0.000 42.087 42.059 0.046 0.000 0.961 101 T N 1.630 116.207 114.554 0.037 0.000 2.799 101 T HA 0.835 5.185 4.350 0.000 0.000 0.286 101 T C -0.119 174.599 174.700 0.029 0.000 0.973 101 T CA 0.210 62.326 62.100 0.026 0.000 1.035 101 T CB 1.575 70.453 68.868 0.016 0.000 0.932 101 T HN 0.532 nan 8.240 nan 0.000 0.469 102 A N 2.670 125.505 122.820 0.026 0.000 2.985 102 A HA 0.792 5.112 4.320 0.000 0.000 0.248 102 A C -1.205 176.390 177.584 0.017 0.000 1.195 102 A CA -0.874 51.180 52.037 0.028 0.000 0.798 102 A CB 0.663 19.687 19.000 0.040 0.000 1.376 102 A HN 0.679 nan 8.150 nan 0.000 0.574 103 D N 0.558 120.971 120.400 0.020 0.000 2.175 103 D HA 0.437 5.077 4.640 0.000 0.000 0.248 103 D C -0.783 175.528 176.300 0.018 0.000 1.047 103 D CA -0.112 53.895 54.000 0.012 0.000 0.883 103 D CB 1.637 42.442 40.800 0.008 0.000 1.180 103 D HN 0.096 nan 8.370 nan 0.000 0.438 104 V N 3.131 123.050 119.914 0.007 0.000 2.322 104 V HA 0.161 4.281 4.120 0.000 0.000 0.258 104 V C 0.984 177.102 176.094 0.040 0.000 1.074 104 V CA 0.094 62.406 62.300 0.020 0.000 0.909 104 V CB 0.047 31.856 31.823 -0.024 0.000 1.090 104 V HN 0.503 nan 8.190 nan 0.000 0.486 105 L N 3.381 124.644 121.223 0.066 0.000 2.718 105 L HA 0.248 4.588 4.340 0.000 0.000 0.247 105 L C 1.727 178.651 176.870 0.089 0.000 1.028 105 L CA 0.054 54.928 54.840 0.057 0.000 1.031 105 L CB 0.164 42.237 42.059 0.024 0.000 1.910 105 L HN 0.365 nan 8.230 nan 0.000 0.526 106 I N -0.069 120.565 120.570 0.107 0.000 2.439 106 I HA -0.258 3.912 4.170 0.000 0.000 0.251 106 I C 2.390 178.584 176.117 0.128 0.000 1.139 106 I CA 1.765 63.134 61.300 0.114 0.000 1.438 106 I CB -0.723 37.340 38.000 0.105 0.000 1.085 106 I HN 0.288 nan 8.210 nan 0.000 0.427 107 Y N 2.319 122.642 120.300 0.037 0.000 2.181 107 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 107 Y C 2.342 178.260 175.900 0.030 0.000 1.146 107 Y CA 1.844 59.963 58.100 0.032 0.000 1.164 107 Y CB 0.020 38.492 38.460 0.020 0.000 0.982 107 Y HN 0.238 nan 8.280 nan 0.000 0.515 108 D N 0.088 120.614 120.400 0.211 0.000 2.097 108 D HA -0.203 4.437 4.640 0.000 0.000 0.197 108 D C 2.150 178.482 176.300 0.054 0.000 0.984 108 D CA 1.638 55.717 54.000 0.131 0.000 0.826 108 D CB -0.484 40.377 40.800 0.102 0.000 0.973 108 D HN 0.465 nan 8.370 nan 0.000 0.460 109 I N 0.827 121.431 120.570 0.057 0.000 2.830 109 I HA -0.121 4.049 4.170 0.000 0.000 0.263 109 I C 0.936 177.089 176.117 0.059 0.000 1.230 109 I CA 0.421 61.757 61.300 0.060 0.000 1.480 109 I CB 0.303 38.361 38.000 0.098 0.000 1.095 109 I HN -0.105 nan 8.210 nan 0.000 0.455 110 E N 1.169 121.374 120.200 0.007 0.000 2.313 110 E HA -0.004 4.346 4.350 0.000 0.000 0.272 110 E C -0.430 176.111 176.600 -0.097 0.000 1.038 110 E CA -0.673 55.701 56.400 -0.044 0.000 0.863 110 E CB 0.690 30.331 29.700 -0.098 0.000 1.060 110 E HN 0.053 nan 8.360 nan 0.000 0.402 111 D N 1.798 122.156 120.400 -0.070 0.000 2.389 111 D HA 0.311 4.951 4.640 0.000 0.000 0.247 111 D C -1.401 174.826 176.300 -0.123 0.000 1.128 111 D CA 0.172 54.129 54.000 -0.072 0.000 0.884 111 D CB 1.117 41.895 40.800 -0.038 0.000 1.194 111 D HN 0.471 nan 8.370 nan 0.000 0.441 112 A N 3.922 126.672 122.820 -0.117 0.000 2.414 112 A HA 0.738 5.058 4.320 0.000 0.000 0.306 112 A C -0.827 176.720 177.584 -0.062 0.000 1.054 112 A CA -0.700 51.260 52.037 -0.128 0.000 0.724 112 A CB 1.616 20.494 19.000 -0.202 0.000 1.267 112 A HN 0.514 nan 8.150 nan 0.000 0.418 113 M N 0.962 120.523 119.600 -0.065 0.000 2.664 113 M HA 0.432 4.912 4.480 0.000 0.000 0.279 113 M C -1.508 174.703 176.300 -0.148 0.000 1.275 113 M CA -0.618 54.614 55.300 -0.113 0.000 0.829 113 M CB 2.250 34.734 32.600 -0.193 0.000 1.727 113 M HN 0.832 nan 8.290 nan 0.000 0.459 114 N N 1.339 119.947 118.700 -0.154 0.000 2.664 114 N HA 0.301 5.041 4.740 0.000 0.000 0.257 114 N C -1.629 173.875 175.510 -0.009 0.000 1.108 114 N CA -0.201 52.804 53.050 -0.075 0.000 0.822 114 N CB 0.502 38.998 38.487 0.015 0.000 1.199 114 N HN 0.430 nan 8.380 nan 0.000 0.529 115 H N 1.514 120.660 119.070 0.125 0.000 2.482 115 H HA 0.301 4.857 4.556 -0.000 0.000 0.344 115 H C -1.068 174.371 175.328 0.186 0.000 1.151 115 H CA -0.251 55.874 56.048 0.128 0.000 1.300 115 H CB 1.154 30.977 29.762 0.102 0.000 1.494 115 H HN 0.531 nan 8.280 nan 0.000 0.542 116 Y N 1.665 122.057 120.300 0.155 0.000 2.315 116 Y HA 0.217 4.767 4.550 0.000 0.000 0.324 116 Y C -0.965 174.978 175.900 0.072 0.000 1.062 116 Y CA -0.385 57.770 58.100 0.091 0.000 1.159 116 Y CB 1.004 39.501 38.460 0.062 0.000 1.145 116 Y HN 0.600 nan 8.280 nan 0.000 0.442 117 D N 2.536 122.625 120.400 -0.518 0.000 3.361 117 D HA 0.100 4.740 4.640 0.000 0.000 0.202 117 D C 0.493 176.421 176.300 -0.620 0.000 1.208 117 D CA 0.453 54.173 54.000 -0.466 0.000 1.397 117 D CB 1.000 41.689 40.800 -0.185 0.000 0.948 117 D HN 0.432 nan 8.370 nan 0.000 0.167 118 V N 0.403 120.134 119.914 -0.305 0.000 2.996 118 V HA 0.155 4.275 4.120 0.000 0.000 0.235 118 V C 0.659 176.691 176.094 -0.104 0.000 1.205 118 V CA 0.229 62.409 62.300 -0.200 0.000 1.225 118 V CB 0.510 32.270 31.823 -0.104 0.000 0.995 118 V HN 0.228 nan 8.190 nan 0.000 0.484 119 R N 1.469 121.942 120.500 -0.045 0.000 2.543 119 R HA 0.374 4.714 4.340 0.000 0.000 0.268 119 R C -0.095 176.217 176.300 0.020 0.000 1.067 119 R CA 0.373 56.485 56.100 0.021 0.000 1.142 119 R CB 1.191 31.567 30.300 0.127 0.000 1.110 119 R HN 0.427 nan 8.270 nan 0.000 0.549 120 S N 1.147 116.858 115.700 0.018 0.000 2.603 120 S HA 0.369 4.839 4.470 0.000 0.000 0.268 120 S C -0.318 174.305 174.600 0.038 0.000 1.317 120 S CA -0.776 57.432 58.200 0.014 0.000 1.012 120 S CB 1.344 64.516 63.200 -0.048 0.000 0.926 120 S HN 0.675 nan 8.310 nan 0.000 0.539 121 E N 0.317 120.562 120.200 0.075 0.000 2.429 121 E HA 0.553 4.903 4.350 0.000 0.000 0.276 121 E C -1.473 175.237 176.600 0.183 0.000 0.953 121 E CA -0.664 55.890 56.400 0.257 0.000 0.787 121 E CB 2.349 32.299 29.700 0.417 0.000 1.307 121 E HN 0.910 nan 8.360 nan 0.000 0.458 122 Y N -2.524 117.715 120.300 -0.102 0.000 2.521 122 Y HA 0.509 5.059 4.550 -0.000 0.000 0.326 122 Y C -0.888 175.005 175.900 -0.012 0.000 1.176 122 Y CA -1.178 56.818 58.100 -0.173 0.000 1.079 122 Y CB 1.157 39.565 38.460 -0.087 0.000 1.341 122 Y HN 0.325 nan 8.280 nan 0.000 0.456 123 T N 0.482 115.018 114.554 -0.030 0.000 2.809 123 T HA 0.658 5.008 4.350 0.000 0.000 0.284 123 T C -0.652 174.011 174.700 -0.061 0.000 0.992 123 T CA -0.376 61.707 62.100 -0.028 0.000 0.957 123 T CB 1.319 70.238 68.868 0.086 0.000 0.942 123 T HN 1.077 nan 8.240 nan 0.000 0.439 124 S N 3.312 118.952 115.700 -0.101 0.000 2.472 124 S HA 0.463 4.933 4.470 0.000 0.000 0.303 124 S C -0.108 174.463 174.600 -0.049 0.000 1.099 124 S CA -1.092 57.067 58.200 -0.068 0.000 1.077 124 S CB 1.133 64.288 63.200 -0.075 0.000 1.031 124 S HN 0.961 nan 8.310 nan 0.000 0.487 125 Q N 2.612 122.396 119.800 -0.027 0.000 2.359 125 Q HA 0.281 4.621 4.340 0.000 0.000 0.249 125 Q C -0.161 175.827 176.000 -0.019 0.000 1.181 125 Q CA -0.142 55.651 55.803 -0.017 0.000 0.897 125 Q CB -0.182 28.555 28.738 -0.002 0.000 1.424 125 Q HN 0.742 nan 8.270 nan 0.000 0.478 126 L N 3.976 125.181 121.223 -0.029 0.000 3.461 126 L HA 0.047 4.387 4.340 0.000 0.000 0.246 126 L C 0.804 177.661 176.870 -0.021 0.000 1.454 126 L CA 0.904 55.724 54.840 -0.033 0.000 1.091 126 L CB -1.441 40.593 42.059 -0.042 0.000 1.512 126 L HN 1.093 nan 8.230 nan 0.000 0.444 127 G N 1.366 110.159 108.800 -0.011 0.000 2.584 127 G HA2 -0.216 3.744 3.960 0.000 0.000 0.229 127 G HA3 -0.216 3.744 3.960 0.000 0.000 0.229 127 G C -0.620 174.283 174.900 0.006 0.000 1.320 127 G CA 0.015 45.116 45.100 0.001 0.000 0.891 127 G HN 0.661 nan 8.290 nan 0.000 0.573 128 E N -2.308 117.897 120.200 0.009 0.000 2.405 128 E HA 0.501 4.851 4.350 0.000 0.000 0.283 128 E C -0.783 175.823 176.600 0.011 0.000 1.140 128 E CA -0.369 56.036 56.400 0.009 0.000 0.904 128 E CB 0.535 30.242 29.700 0.012 0.000 1.209 128 E HN 1.719 nan 8.360 nan 0.000 0.428 129 S N 2.050 117.754 115.700 0.008 0.000 2.472 129 S HA 0.811 5.281 4.470 0.000 0.000 0.303 129 S C -0.448 174.157 174.600 0.008 0.000 1.099 129 S CA -0.756 57.449 58.200 0.008 0.000 1.077 129 S CB 0.935 64.138 63.200 0.005 0.000 1.031 129 S HN 0.495 nan 8.310 nan 0.000 0.487 130 L N 1.668 122.896 121.223 0.009 0.000 2.393 130 L HA 0.912 5.252 4.340 0.000 0.000 0.260 130 L C -0.044 176.831 176.870 0.007 0.000 1.002 130 L CA -0.870 53.974 54.840 0.008 0.000 0.818 130 L CB 2.237 44.301 42.059 0.009 0.000 1.369 130 L HN 0.957 nan 8.230 nan 0.000 0.412 131 A N 2.227 125.051 122.820 0.006 0.000 2.437 131 A HA 0.965 5.285 4.320 0.000 0.000 0.288 131 A C -1.122 176.465 177.584 0.005 0.000 1.201 131 A CA -0.603 51.437 52.037 0.005 0.000 0.795 131 A CB 2.354 21.356 19.000 0.004 0.000 1.359 131 A HN 0.704 nan 8.150 nan 0.000 0.435 132 M N -0.833 118.770 119.600 0.004 0.000 2.631 132 M HA 0.692 5.172 4.480 0.000 0.000 0.288 132 M C -0.914 175.388 176.300 0.003 0.000 1.260 132 M CA -0.576 54.726 55.300 0.004 0.000 0.842 132 M CB 2.274 34.877 32.600 0.004 0.000 1.743 132 M HN 1.118 nan 8.290 nan 0.000 0.461 133 A N 1.064 123.886 122.820 0.003 0.000 2.435 133 A HA 1.009 5.329 4.320 0.000 0.000 0.296 133 A C -1.523 176.062 177.584 0.003 0.000 1.147 133 A CA -0.445 51.594 52.037 0.003 0.000 0.775 133 A CB 1.580 20.581 19.000 0.002 0.000 1.340 133 A HN 0.945 nan 8.150 nan 0.000 0.427 134 A N -0.203 122.619 122.820 0.002 0.000 2.387 134 A HA 0.809 5.129 4.320 0.000 0.000 0.298 134 A C -0.560 177.025 177.584 0.002 0.000 1.165 134 A CA -0.229 51.809 52.037 0.002 0.000 0.814 134 A CB 1.402 20.403 19.000 0.002 0.000 1.357 134 A HN 0.832 nan 8.150 nan 0.000 0.443 135 D N -2.567 117.834 120.400 0.002 0.000 2.855 135 D HA 0.667 5.307 4.640 0.000 0.000 0.231 135 D C 1.056 177.356 176.300 0.002 0.000 1.225 135 D CA 0.955 54.956 54.000 0.002 0.000 1.074 135 D CB 1.137 41.938 40.800 0.002 0.000 1.235 135 D HN 1.387 nan 8.370 nan 0.000 0.635 136 G N -0.298 108.503 108.800 0.001 0.000 3.675 136 G HA2 -0.102 3.858 3.960 0.000 0.000 0.275 136 G HA3 -0.102 3.858 3.960 0.000 0.000 0.275 136 G C 0.847 175.748 174.900 0.001 0.000 1.648 136 G CA 1.033 46.134 45.100 0.001 0.000 1.093 136 G HN 0.942 nan 8.290 nan 0.000 0.617 137 A N -0.901 121.920 122.820 0.001 0.000 3.720 137 A HA 0.738 5.058 4.320 0.000 0.000 0.157 137 A C 1.099 178.684 177.584 0.001 0.000 1.736 137 A CA 1.839 53.877 52.037 0.001 0.000 1.289 137 A CB -0.244 18.757 19.000 0.001 0.000 1.598 137 A HN 2.074 nan 8.150 nan 0.000 0.692 138 V N 0.882 120.797 119.914 0.001 0.000 2.462 138 V HA 0.367 4.487 4.120 0.000 0.000 0.257 138 V C -0.721 175.374 176.094 0.001 0.000 0.944 138 V CA -0.480 61.821 62.300 0.001 0.000 0.903 138 V CB -0.282 31.542 31.823 0.001 0.000 1.128 138 V HN 0.576 nan 8.190 nan 0.000 0.486 139 L N 4.073 125.297 121.223 0.001 0.000 2.628 139 L HA 0.204 4.544 4.340 0.000 0.000 0.292 139 L C 0.937 177.808 176.870 0.001 0.000 1.250 139 L CA 1.373 56.214 54.840 0.001 0.000 0.892 139 L CB 0.347 42.407 42.059 0.001 0.000 1.138 139 L HN 0.672 nan 8.230 nan 0.000 0.502 140 A N 3.145 125.966 122.820 0.002 0.000 2.311 140 A HA 0.609 4.929 4.320 0.000 0.000 0.334 140 A C -0.565 177.020 177.584 0.002 0.000 1.139 140 A CA -0.570 51.468 52.037 0.002 0.000 0.830 140 A CB 1.476 20.478 19.000 0.002 0.000 1.234 140 A HN 0.654 nan 8.150 nan 0.000 0.483 141 E N 0.462 120.663 120.200 0.002 0.000 2.266 141 E HA 0.474 4.824 4.350 0.000 0.000 0.277 141 E C -0.473 176.128 176.600 0.002 0.000 1.018 141 E CA -0.446 55.955 56.400 0.002 0.000 0.840 141 E CB 0.671 30.372 29.700 0.001 0.000 1.082 141 E HN 0.541 nan 8.360 nan 0.000 0.395 142 I N 1.253 121.824 120.570 0.002 0.000 2.337 142 I HA 0.542 4.712 4.170 0.000 0.000 0.291 142 I C -0.096 176.023 176.117 0.002 0.000 1.046 142 I CA -0.798 60.504 61.300 0.003 0.000 1.324 142 I CB 1.392 39.394 38.000 0.003 0.000 1.409 142 I HN 0.470 nan 8.210 nan 0.000 0.494 143 A N 5.405 128.226 122.820 0.003 0.000 2.527 143 A HA 0.702 5.022 4.320 0.000 0.000 0.313 143 A C 0.438 178.024 177.584 0.003 0.000 1.410 143 A CA -0.094 51.945 52.037 0.002 0.000 1.060 143 A CB -0.570 18.431 19.000 0.002 0.000 1.137 143 A HN 1.036 nan 8.150 nan 0.000 0.542 144 G N 1.092 109.894 108.800 0.002 0.000 2.687 144 G HA2 0.545 4.505 3.960 0.000 0.000 0.301 144 G HA3 0.545 4.505 3.960 0.000 0.000 0.301 144 G C -1.483 173.418 174.900 0.002 0.000 1.416 144 G CA -0.417 44.685 45.100 0.003 0.000 1.005 144 G HN 0.417 nan 8.290 nan 0.000 0.509 145 L N 2.682 123.906 121.223 0.001 0.000 2.337 145 L HA 0.302 4.642 4.340 0.000 0.000 0.269 145 L C 0.804 177.673 176.870 -0.000 0.000 1.018 145 L CA -0.857 53.982 54.840 -0.001 0.000 0.876 145 L CB 1.159 43.217 42.059 -0.002 0.000 1.236 145 L HN 0.721 nan 8.230 nan 0.000 0.436 146 C N 0.388 119.688 119.300 0.000 0.000 2.612 146 C HA 0.231 4.691 4.460 0.000 0.000 0.403 146 C C 0.798 175.786 174.990 -0.002 0.000 1.056 146 C CA -1.403 57.616 59.018 0.001 0.000 1.256 146 C CB -1.883 25.859 27.740 0.003 0.000 1.741 146 C HN 0.670 nan 8.230 nan 0.000 0.542 147 N N 1.173 119.870 118.700 -0.005 0.000 2.365 147 N HA 0.134 4.874 4.740 0.000 0.000 0.265 147 N C -0.508 174.994 175.510 -0.014 0.000 1.288 147 N CA 0.634 53.677 53.050 -0.011 0.000 0.869 147 N CB 0.942 39.421 38.487 -0.013 0.000 1.071 147 N HN 0.721 nan 8.380 nan 0.000 0.480 148 V N 3.732 123.635 119.914 -0.019 0.000 2.637 148 V HA 0.088 4.208 4.120 0.000 0.000 0.274 148 V C -0.147 175.927 176.094 -0.034 0.000 1.004 148 V CA -0.666 61.621 62.300 -0.022 0.000 0.894 148 V CB 1.153 32.971 31.823 -0.008 0.000 1.046 148 V HN 0.727 nan 8.190 nan 0.000 0.467 149 E N 5.015 125.182 120.200 -0.055 0.000 2.351 149 E HA 0.795 5.145 4.350 0.000 0.000 0.255 149 E C -0.649 175.888 176.600 -0.106 0.000 1.188 149 E CA -0.630 55.723 56.400 -0.078 0.000 0.940 149 E CB 1.683 31.326 29.700 -0.095 0.000 1.094 149 E HN 0.542 nan 8.360 nan 0.000 0.474 150 S N 0.059 115.680 115.700 -0.131 0.000 2.535 150 S HA 0.421 4.891 4.470 0.000 0.000 0.272 150 S C -0.822 173.660 174.600 -0.196 0.000 1.149 150 S CA -1.099 56.993 58.200 -0.180 0.000 0.888 150 S CB 1.830 65.035 63.200 0.007 0.000 1.110 150 S HN 0.461 nan 8.310 nan 0.000 0.463 151 K N 0.602 120.788 120.400 -0.358 0.000 1.728 151 K HA 0.540 4.860 4.320 0.000 0.000 0.279 151 K C -1.515 175.314 176.600 0.381 0.000 0.920 151 K CA -0.606 55.648 56.287 -0.055 0.000 0.809 151 K CB 0.871 33.312 32.500 -0.098 0.000 2.860 151 K HN 0.785 nan 8.250 nan 0.000 1.027 152 Y N 0.743 121.245 120.300 0.336 0.000 2.441 152 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 152 Y C -1.557 174.430 175.900 0.144 0.000 1.061 152 Y CA -0.625 57.614 58.100 0.232 0.000 1.032 152 Y CB 1.658 40.181 38.460 0.105 0.000 1.266 152 Y HN 0.397 nan 8.280 nan 0.000 0.441 153 N N 5.823 124.410 118.700 -0.188 0.000 2.572 153 N HA 0.074 4.814 4.740 0.000 0.000 0.287 153 N C -2.049 173.288 175.510 -0.289 0.000 1.136 153 N CA -0.609 52.127 53.050 -0.524 0.000 0.900 153 N CB 2.320 40.588 38.487 -0.365 0.000 1.484 153 N HN 0.733 nan 8.380 nan 0.000 0.526 154 E N 2.499 122.490 120.200 -0.347 0.000 2.165 154 E HA 0.440 4.790 4.350 0.000 0.000 0.266 154 E C -1.437 175.114 176.600 -0.081 0.000 0.889 154 E CA -0.354 56.023 56.400 -0.039 0.000 0.756 154 E CB 1.372 31.188 29.700 0.193 0.000 1.131 154 E HN 0.600 nan 8.360 nan 0.000 0.411 155 N N 3.030 121.695 118.700 -0.057 0.000 3.322 155 N HA 0.165 4.905 4.740 0.000 0.000 0.233 155 N C -1.444 174.044 175.510 -0.037 0.000 1.399 155 N CA -0.652 52.368 53.050 -0.050 0.000 0.894 155 N CB 0.812 39.256 38.487 -0.071 0.000 1.440 155 N HN 0.296 nan 8.380 nan 0.000 0.503 156 I N 1.919 122.471 120.570 -0.030 0.000 2.662 156 I HA 0.017 4.187 4.170 0.000 0.000 0.285 156 I C 0.410 176.510 176.117 -0.028 0.000 1.161 156 I CA 0.527 61.811 61.300 -0.027 0.000 1.415 156 I CB -0.722 37.262 38.000 -0.026 0.000 1.385 156 I HN 0.589 nan 8.210 nan 0.000 0.552 157 E N 4.561 124.748 120.200 -0.022 0.000 2.820 157 E HA -0.003 4.347 4.350 0.000 0.000 0.251 157 E C 0.913 177.504 176.600 -0.014 0.000 0.944 157 E CA 0.057 56.447 56.400 -0.017 0.000 0.955 157 E CB 0.300 29.997 29.700 -0.004 0.000 0.904 157 E HN 0.789 nan 8.360 nan 0.000 0.513 158 G N 4.284 113.075 108.800 -0.015 0.000 2.193 158 G HA2 -0.033 3.927 3.960 0.000 0.000 0.275 158 G HA3 -0.033 3.927 3.960 0.000 0.000 0.275 158 G C -0.175 174.726 174.900 0.002 0.000 0.882 158 G CA -0.181 44.915 45.100 -0.006 0.000 1.135 158 G HN 0.243 nan 8.290 nan 0.000 0.349 159 L N 1.706 122.927 121.223 -0.004 0.000 2.439 159 L HA 0.704 5.044 4.340 0.000 0.000 0.261 159 L C 1.014 177.888 176.870 0.007 0.000 1.153 159 L CA 0.502 55.343 54.840 0.002 0.000 0.808 159 L CB 1.488 43.544 42.059 -0.006 0.000 1.126 159 L HN 0.566 nan 8.230 nan 0.000 0.460 160 G N -0.520 108.289 108.800 0.016 0.000 3.870 160 G HA2 0.093 4.053 3.960 0.000 0.000 0.239 160 G HA3 0.093 4.053 3.960 0.000 0.000 0.239 160 G C -0.357 174.559 174.900 0.028 0.000 3.909 160 G CA -0.487 44.624 45.100 0.019 0.000 0.525 160 G HN 0.594 nan 8.290 nan 0.000 0.243 161 T N 0.435 115.007 114.554 0.030 0.000 2.937 161 T HA 0.511 4.861 4.350 0.000 0.000 0.316 161 T C 0.635 175.361 174.700 0.043 0.000 1.079 161 T CA 1.098 63.223 62.100 0.042 0.000 1.131 161 T CB 0.632 69.527 68.868 0.046 0.000 1.000 161 T HN 1.571 nan 8.240 nan 0.000 0.549 162 A N 3.840 126.690 122.820 0.050 0.000 2.375 162 A HA 0.563 4.883 4.320 0.000 0.000 0.291 162 A C 0.079 177.705 177.584 0.070 0.000 1.160 162 A CA -0.659 51.409 52.037 0.051 0.000 0.747 162 A CB 1.497 20.519 19.000 0.037 0.000 1.170 162 A HN 0.807 nan 8.150 nan 0.000 0.458 163 T N 2.349 116.965 114.554 0.104 0.000 2.744 163 T HA 0.566 4.916 4.350 0.000 0.000 0.291 163 T C -0.635 174.192 174.700 0.213 0.000 0.957 163 T CA -0.103 62.112 62.100 0.190 0.000 1.002 163 T CB 0.061 69.054 68.868 0.208 0.000 0.919 163 T HN 0.579 nan 8.240 nan 0.000 0.468 164 V N 6.906 126.833 119.914 0.021 0.000 2.604 164 V HA 0.526 4.646 4.120 0.000 0.000 0.305 164 V C 0.331 176.022 176.094 -0.671 0.000 1.043 164 V CA -1.118 61.046 62.300 -0.226 0.000 0.888 164 V CB 1.836 33.591 31.823 -0.114 0.000 0.995 164 V HN 0.917 nan 8.190 nan 0.000 0.429 165 I N 1.817 121.892 120.570 -0.825 0.000 2.720 165 I HA 0.185 4.355 4.170 0.000 0.000 0.287 165 I C 1.575 177.518 176.117 -0.290 0.000 1.090 165 I CA 0.185 61.047 61.300 -0.730 0.000 1.384 165 I CB 1.240 39.005 38.000 -0.392 0.000 1.420 165 I HN 0.936 nan 8.210 nan 0.000 0.575 166 E N 2.139 122.234 120.200 -0.175 0.000 2.110 166 E HA -0.242 4.108 4.350 0.000 0.000 0.193 166 E C 1.667 178.223 176.600 -0.074 0.000 0.988 166 E CA 1.977 58.322 56.400 -0.092 0.000 0.804 166 E CB 0.080 29.750 29.700 -0.050 0.000 0.745 166 E HN 0.943 nan 8.360 nan 0.000 0.458 167 T N -1.969 112.543 114.554 -0.070 0.000 2.746 167 T HA -0.129 4.221 4.350 0.000 0.000 0.267 167 T C 1.979 176.648 174.700 -0.051 0.000 1.039 167 T CA 1.770 63.841 62.100 -0.048 0.000 1.142 167 T CB -0.726 68.121 68.868 -0.035 0.000 0.866 167 T HN 0.010 nan 8.240 nan 0.000 0.444 168 T N 1.371 115.884 114.554 -0.069 0.000 2.904 168 T HA -0.026 4.324 4.350 0.000 0.000 0.267 168 T C 2.035 176.700 174.700 -0.059 0.000 1.059 168 T CA 1.212 63.276 62.100 -0.060 0.000 1.137 168 T CB -0.358 68.469 68.868 -0.069 0.000 0.879 168 T HN 0.394 nan 8.240 nan 0.000 0.467 169 Q N 1.679 121.435 119.800 -0.073 0.000 2.170 169 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 169 Q C 1.739 177.711 176.000 -0.045 0.000 0.976 169 Q CA 1.714 57.480 55.803 -0.062 0.000 0.858 169 Q CB -0.349 28.346 28.738 -0.071 0.000 0.907 169 Q HN 0.641 nan 8.270 nan 0.000 0.433 170 N N -0.961 117.714 118.700 -0.042 0.000 2.336 170 N HA -0.018 4.722 4.740 0.000 0.000 0.177 170 N C 1.346 176.839 175.510 -0.027 0.000 1.018 170 N CA 0.559 53.590 53.050 -0.031 0.000 0.878 170 N CB -0.005 38.465 38.487 -0.028 0.000 0.997 170 N HN 0.097 nan 8.380 nan 0.000 0.433 171 K N 0.797 121.179 120.400 -0.029 0.000 2.025 171 K HA 0.054 4.374 4.320 0.000 0.000 0.207 171 K C -0.184 176.402 176.600 -0.022 0.000 1.049 171 K CA 0.889 57.162 56.287 -0.024 0.000 0.933 171 K CB 0.111 32.597 32.500 -0.024 0.000 0.714 171 K HN 0.103 nan 8.250 nan 0.000 0.438 172 A N -0.369 122.435 122.820 -0.026 0.000 2.311 172 A HA 0.607 4.927 4.320 0.000 0.000 0.306 172 A C 0.159 177.727 177.584 -0.027 0.000 1.189 172 A CA -0.220 51.803 52.037 -0.024 0.000 0.791 172 A CB 1.628 20.614 19.000 -0.022 0.000 1.172 172 A HN 0.299 nan 8.150 nan 0.000 0.481 173 A N 2.314 125.120 122.820 -0.024 0.000 2.016 173 A HA 0.138 4.458 4.320 0.000 0.000 0.217 173 A C 1.492 179.061 177.584 -0.025 0.000 1.162 173 A CA 0.957 52.979 52.037 -0.025 0.000 0.662 173 A CB -0.234 18.753 19.000 -0.022 0.000 0.812 173 A HN 0.684 nan 8.150 nan 0.000 0.450 174 L N -0.489 120.721 121.223 -0.022 0.000 2.217 174 L HA -0.077 4.263 4.340 0.000 0.000 0.211 174 L C 2.548 179.405 176.870 -0.022 0.000 1.107 174 L CA 2.128 56.956 54.840 -0.020 0.000 0.783 174 L CB -2.022 40.027 42.059 -0.017 0.000 0.919 174 L HN 0.433 nan 8.230 nan 0.000 0.442 175 T N -0.829 113.710 114.554 -0.024 0.000 2.897 175 T HA -0.208 4.142 4.350 0.000 0.000 0.271 175 T C 1.548 176.231 174.700 -0.027 0.000 1.084 175 T CA 1.668 63.753 62.100 -0.025 0.000 1.123 175 T CB 0.026 68.876 68.868 -0.029 0.000 0.865 175 T HN 0.327 nan 8.240 nan 0.000 0.496 176 D N -0.012 120.369 120.400 -0.031 0.000 2.110 176 D HA -0.023 4.617 4.640 0.000 0.000 0.202 176 D C 2.276 178.559 176.300 -0.028 0.000 0.975 176 D CA 1.070 55.050 54.000 -0.033 0.000 0.839 176 D CB -0.100 40.677 40.800 -0.039 0.000 0.996 176 D HN 0.327 nan 8.370 nan 0.000 0.464 177 Q N -0.343 119.441 119.800 -0.026 0.000 2.167 177 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 177 Q C 2.235 178.222 176.000 -0.021 0.000 0.970 177 Q CA 0.725 56.514 55.803 -0.024 0.000 0.855 177 Q CB -0.081 28.644 28.738 -0.023 0.000 0.911 177 Q HN 0.193 nan 8.270 nan 0.000 0.438 178 V N 0.452 120.354 119.914 -0.019 0.000 2.379 178 V HA -0.240 3.880 4.120 0.000 0.000 0.245 178 V C 2.136 178.221 176.094 -0.015 0.000 1.044 178 V CA 1.660 63.951 62.300 -0.016 0.000 1.036 178 V CB -1.047 30.767 31.823 -0.014 0.000 0.664 178 V HN 0.431 nan 8.190 nan 0.000 0.453 179 A N -0.111 122.700 122.820 -0.015 0.000 1.865 179 A HA -0.202 4.118 4.320 0.000 0.000 0.217 179 A C 2.133 179.710 177.584 -0.012 0.000 1.191 179 A CA 1.951 53.981 52.037 -0.011 0.000 0.623 179 A CB -0.679 18.314 19.000 -0.012 0.000 0.826 179 A HN 0.412 nan 8.150 nan 0.000 0.444 180 L N -0.133 121.080 121.223 -0.016 0.000 2.043 180 L HA -0.134 4.206 4.340 0.000 0.000 0.212 180 L C 2.587 179.445 176.870 -0.020 0.000 1.075 180 L CA 1.986 56.815 54.840 -0.018 0.000 0.752 180 L CB -0.841 41.204 42.059 -0.023 0.000 0.891 180 L HN 0.431 nan 8.230 nan 0.000 0.432 181 G N -2.032 106.756 108.800 -0.020 0.000 2.744 181 G HA2 -0.151 3.809 3.960 0.000 0.000 0.211 181 G HA3 -0.151 3.809 3.960 0.000 0.000 0.211 181 G C 1.679 176.566 174.900 -0.022 0.000 1.143 181 G CA 0.393 45.479 45.100 -0.023 0.000 0.788 181 G HN 0.335 nan 8.290 nan 0.000 0.534 182 K N 0.675 121.066 120.400 -0.016 0.000 2.240 182 K HA 0.050 4.370 4.320 0.000 0.000 0.202 182 K C 2.356 178.950 176.600 -0.010 0.000 1.053 182 K CA 0.769 57.049 56.287 -0.012 0.000 0.973 182 K CB 0.026 32.523 32.500 -0.005 0.000 0.924 182 K HN 0.384 nan 8.250 nan 0.000 0.477 183 E N 1.224 121.420 120.200 -0.007 0.000 2.208 183 E HA -0.175 4.175 4.350 0.000 0.000 0.193 183 E C 2.106 178.699 176.600 -0.012 0.000 0.988 183 E CA 0.820 57.219 56.400 -0.002 0.000 0.828 183 E CB -0.532 29.172 29.700 0.005 0.000 0.763 183 E HN 0.367 nan 8.360 nan 0.000 0.478 184 I N 1.355 121.911 120.570 -0.023 0.000 2.091 184 I HA -0.295 3.875 4.170 0.000 0.000 0.239 184 I C 2.094 178.175 176.117 -0.060 0.000 1.061 184 I CA 1.414 62.689 61.300 -0.042 0.000 1.317 184 I CB -0.030 37.940 38.000 -0.050 0.000 1.031 184 I HN 0.081 nan 8.210 nan 0.000 0.401 185 I N 1.691 122.228 120.570 -0.056 0.000 2.208 185 I HA -0.268 3.902 4.170 0.000 0.000 0.245 185 I C 2.968 179.064 176.117 -0.036 0.000 1.097 185 I CA 1.609 62.873 61.300 -0.060 0.000 1.363 185 I CB -2.200 35.775 38.000 -0.042 0.000 1.051 185 I HN 0.360 nan 8.210 nan 0.000 0.413 186 A N 1.189 124.000 122.820 -0.015 0.000 1.859 186 A HA -0.195 4.125 4.320 0.000 0.000 0.217 186 A C 2.446 180.037 177.584 0.012 0.000 1.198 186 A CA 2.669 54.709 52.037 0.007 0.000 0.629 186 A CB -0.917 18.091 19.000 0.014 0.000 0.830 186 A HN 0.449 nan 8.150 nan 0.000 0.446 187 A N -1.430 121.392 122.820 0.002 0.000 2.178 187 A HA 0.373 4.693 4.320 0.000 0.000 0.211 187 A C 1.875 179.455 177.584 -0.006 0.000 1.157 187 A CA 0.579 52.622 52.037 0.009 0.000 0.780 187 A CB -0.319 18.686 19.000 0.008 0.000 0.828 187 A HN 0.445 nan 8.150 nan 0.000 0.476 188 L N -0.098 121.096 121.223 -0.049 0.000 2.492 188 L HA -0.040 4.300 4.340 0.000 0.000 0.223 188 L C 2.429 179.278 176.870 -0.035 0.000 1.132 188 L CA 1.493 56.266 54.840 -0.112 0.000 0.850 188 L CB -0.090 41.801 42.059 -0.279 0.000 0.966 188 L HN 0.642 nan 8.230 nan 0.000 0.454 189 T N -5.430 109.125 114.554 0.003 0.000 3.000 189 T HA 0.015 4.365 4.350 0.000 0.000 0.248 189 T C 1.740 176.478 174.700 0.063 0.000 1.034 189 T CA -0.167 61.958 62.100 0.042 0.000 1.060 189 T CB 0.106 68.992 68.868 0.029 0.000 0.983 189 T HN 0.047 nan 8.240 nan 0.000 0.482 190 K N 1.423 121.858 120.400 0.057 0.000 2.280 190 K HA 0.193 4.513 4.320 0.000 0.000 0.202 190 K C 2.458 179.099 176.600 0.070 0.000 1.047 190 K CA 0.900 57.232 56.287 0.074 0.000 0.942 190 K CB -0.305 32.242 32.500 0.079 0.000 0.739 190 K HN 0.464 nan 8.250 nan 0.000 0.457 191 A N 1.923 124.784 122.820 0.069 0.000 1.823 191 A HA -0.198 4.122 4.320 0.000 0.000 0.214 191 A C 1.942 179.597 177.584 0.119 0.000 1.227 191 A CA 1.439 53.531 52.037 0.092 0.000 0.616 191 A CB -0.673 18.430 19.000 0.172 0.000 0.874 191 A HN 0.199 nan 8.150 nan 0.000 0.455 192 R N -0.200 120.406 120.500 0.177 0.000 2.165 192 R HA -0.270 4.070 4.340 0.000 0.000 0.254 192 R C 2.307 178.691 176.300 0.141 0.000 1.153 192 R CA 1.708 57.905 56.100 0.163 0.000 0.971 192 R CB -0.812 29.584 30.300 0.160 0.000 0.878 192 R HN 0.566 nan 8.270 nan 0.000 0.449 193 A N 1.364 124.258 122.820 0.124 0.000 1.835 193 A HA -0.038 4.282 4.320 0.000 0.000 0.215 193 A C 2.234 179.967 177.584 0.247 0.000 1.199 193 A CA 1.572 53.686 52.037 0.128 0.000 0.615 193 A CB -0.812 18.232 19.000 0.074 0.000 0.838 193 A HN 0.414 nan 8.150 nan 0.000 0.444 194 A N -1.208 121.720 122.820 0.181 0.000 2.261 194 A HA 0.412 4.732 4.320 0.000 0.000 0.208 194 A C 1.633 179.055 177.584 -0.270 0.000 1.223 194 A CA 0.519 52.609 52.037 0.088 0.000 0.833 194 A CB -0.519 18.439 19.000 -0.071 0.000 0.830 194 A HN 0.468 nan 8.150 nan 0.000 0.483 195 L N -1.484 119.811 121.223 0.120 0.000 2.425 195 L HA 0.016 4.356 4.340 0.000 0.000 0.215 195 L C 2.614 179.739 176.870 0.425 0.000 1.065 195 L CA 1.173 56.087 54.840 0.125 0.000 0.842 195 L CB -0.239 41.865 42.059 0.075 0.000 1.033 195 L HN 0.522 nan 8.230 nan 0.000 0.474 196 T N -2.759 112.028 114.554 0.389 0.000 2.896 196 T HA 0.083 4.433 4.350 0.000 0.000 0.238 196 T C 0.709 175.338 174.700 -0.119 0.000 1.045 196 T CA 0.217 62.425 62.100 0.179 0.000 1.248 196 T CB 0.203 69.111 68.868 0.066 0.000 0.955 196 T HN -0.096 nan 8.240 nan 0.000 0.416 197 K N 1.176 121.461 120.400 -0.192 0.000 2.670 197 K HA 0.456 4.776 4.320 0.000 0.000 0.274 197 K C -1.096 175.403 176.600 -0.169 0.000 1.068 197 K CA -0.168 55.680 56.287 -0.732 0.000 0.967 197 K CB 1.850 33.873 32.500 -0.795 0.000 1.297 197 K HN 0.391 nan 8.250 nan 0.000 0.477 198 N N 0.122 118.930 118.700 0.180 0.000 2.512 198 N HA 0.259 4.999 4.740 0.000 0.000 0.184 198 N C -1.571 173.962 175.510 0.038 0.000 1.823 198 N CA -0.307 52.718 53.050 -0.042 0.000 1.376 198 N CB 0.744 39.180 38.487 -0.084 0.000 1.534 198 N HN 0.197 nan 8.380 nan 0.000 0.698 199 Y N 1.583 122.015 120.300 0.219 0.000 2.686 199 Y HA 0.479 5.029 4.550 -0.000 0.000 0.331 199 Y C -0.644 175.275 175.900 0.031 0.000 0.996 199 Y CA -0.959 57.214 58.100 0.122 0.000 1.293 199 Y CB 0.706 39.210 38.460 0.073 0.000 1.092 199 Y HN 0.021 nan 8.280 nan 0.000 0.524 200 V N 5.431 125.420 119.914 0.126 0.000 2.811 200 V HA 0.041 4.161 4.120 0.000 0.000 0.302 200 V C -1.232 174.851 176.094 -0.018 0.000 1.063 200 V CA -1.076 61.182 62.300 -0.070 0.000 1.088 200 V CB 1.110 32.815 31.823 -0.196 0.000 0.982 200 V HN 0.461 nan 8.190 nan 0.000 0.485 201 P HA -0.178 nan 4.420 nan 0.000 0.217 201 P C 0.378 177.646 177.300 -0.055 0.000 1.158 201 P CA 1.758 64.824 63.100 -0.057 0.000 0.887 201 P CB 0.032 31.680 31.700 -0.087 0.000 0.792 202 A N -0.449 122.323 122.820 -0.080 0.000 2.409 202 A HA 0.485 4.805 4.320 0.000 0.000 0.262 202 A C 0.416 177.995 177.584 -0.009 0.000 1.113 202 A CA -0.019 51.981 52.037 -0.062 0.000 0.790 202 A CB -0.286 18.648 19.000 -0.109 0.000 1.046 202 A HN 0.222 nan 8.150 nan 0.000 0.496 203 A N 3.676 126.501 122.820 0.009 0.000 2.526 203 A HA 0.387 4.707 4.320 0.000 0.000 0.267 203 A C -0.157 177.478 177.584 0.086 0.000 1.095 203 A CA 0.115 52.179 52.037 0.045 0.000 0.775 203 A CB -0.501 18.515 19.000 0.027 0.000 1.036 203 A HN 0.810 nan 8.150 nan 0.000 0.510 204 D N 0.600 121.091 120.400 0.152 0.000 2.326 204 D HA 0.372 5.012 4.640 0.000 0.000 0.251 204 D C 0.527 176.946 176.300 0.199 0.000 1.023 204 D CA -0.486 53.632 54.000 0.196 0.000 0.966 204 D CB 0.694 41.683 40.800 0.315 0.000 1.156 204 D HN 0.576 nan 8.370 nan 0.000 0.494 205 R N 0.955 121.564 120.500 0.180 0.000 2.489 205 R HA 0.161 4.501 4.340 0.000 0.000 0.287 205 R C -0.533 175.903 176.300 0.227 0.000 1.053 205 R CA -0.340 55.871 56.100 0.185 0.000 1.036 205 R CB 0.440 30.853 30.300 0.189 0.000 0.966 205 R HN 0.295 nan 8.270 nan 0.000 0.432 206 V N 6.950 126.989 119.914 0.209 0.000 2.485 206 V HA 0.098 4.218 4.120 0.000 0.000 0.287 206 V C -0.678 175.510 176.094 0.157 0.000 1.022 206 V CA 0.541 62.957 62.300 0.194 0.000 1.067 206 V CB -0.048 31.874 31.823 0.165 0.000 0.967 206 V HN 0.622 nan 8.190 nan 0.000 0.479 207 F N 6.263 126.185 119.950 -0.047 0.000 2.575 207 F HA 0.541 5.068 4.527 0.000 0.000 0.330 207 F C 0.148 175.921 175.800 -0.045 0.000 1.056 207 F CA -0.541 57.441 58.000 -0.030 0.000 0.964 207 F CB 1.641 40.599 39.000 -0.070 0.000 1.258 207 F HN 0.578 nan 8.300 nan 0.000 0.484 208 Y N 1.092 121.206 120.300 -0.311 0.000 2.993 208 Y HA 0.094 4.644 4.550 0.000 0.000 0.218 208 Y C 1.390 177.314 175.900 0.040 0.000 0.928 208 Y CA 0.775 58.863 58.100 -0.020 0.000 0.974 208 Y CB -0.599 37.781 38.460 -0.135 0.000 1.080 208 Y HN 0.670 nan 8.280 nan 0.000 0.464 209 C N 1.221 120.480 119.300 -0.068 0.000 2.560 209 C HA 0.235 4.695 4.460 0.000 0.000 0.334 209 C C -0.154 174.755 174.990 -0.136 0.000 1.404 209 C CA -1.339 57.313 59.018 -0.609 0.000 2.410 209 C CB -0.321 26.894 27.740 -0.875 0.000 2.268 209 C HN 0.645 nan 8.230 nan 0.000 0.673 210 D N 0.690 120.978 120.400 -0.187 0.000 2.414 210 D HA 0.261 4.901 4.640 0.000 0.000 0.242 210 D C -2.703 173.562 176.300 -0.059 0.000 1.129 210 D CA -1.129 52.820 54.000 -0.084 0.000 0.885 210 D CB -0.381 40.379 40.800 -0.067 0.000 1.198 210 D HN 0.375 nan 8.370 nan 0.000 0.437 211 P HA -0.005 nan 4.420 nan 0.000 0.265 211 P C 0.048 177.298 177.300 -0.083 0.000 1.187 211 P CA 0.027 63.073 63.100 -0.090 0.000 0.766 211 P CB 0.579 32.216 31.700 -0.105 0.000 0.820 212 D N 0.589 120.926 120.400 -0.105 0.000 2.083 212 D HA -0.100 4.540 4.640 0.000 0.000 0.225 212 D C 1.765 177.981 176.300 -0.141 0.000 0.974 212 D CA 1.389 55.314 54.000 -0.124 0.000 0.906 212 D CB -0.845 39.864 40.800 -0.152 0.000 1.028 212 D HN 0.273 nan 8.370 nan 0.000 0.446 213 S N -1.630 113.952 115.700 -0.196 0.000 2.470 213 S HA 0.088 4.558 4.470 0.000 0.000 0.222 213 S C -0.466 174.142 174.600 0.015 0.000 1.024 213 S CA -0.010 58.119 58.200 -0.117 0.000 0.931 213 S CB -0.038 63.103 63.200 -0.098 0.000 0.791 213 S HN 0.375 nan 8.310 nan 0.000 0.513 214 Y N -1.889 118.356 120.300 -0.091 0.000 2.662 214 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 214 Y C -0.422 175.407 175.900 -0.119 0.000 1.185 214 Y CA -1.484 56.545 58.100 -0.117 0.000 1.074 214 Y CB 0.288 38.684 38.460 -0.106 0.000 1.330 214 Y HN -0.266 nan 8.280 nan 0.000 0.458 215 S N 1.404 117.064 115.700 -0.066 0.000 2.784 215 S HA 0.405 4.875 4.470 0.000 0.000 0.322 215 S C 0.118 174.702 174.600 -0.027 0.000 1.234 215 S CA 0.620 58.707 58.200 -0.188 0.000 1.064 215 S CB -0.501 62.255 63.200 -0.740 0.000 0.787 215 S HN 0.933 nan 8.310 nan 0.000 0.506 216 A N 3.457 126.325 122.820 0.080 0.000 2.387 216 A HA 0.740 5.060 4.320 0.000 0.000 0.298 216 A C -0.123 177.572 177.584 0.184 0.000 1.165 216 A CA -0.902 51.189 52.037 0.089 0.000 0.814 216 A CB 0.633 19.611 19.000 -0.038 0.000 1.357 216 A HN 0.797 nan 8.150 nan 0.000 0.443 217 I N 1.024 121.642 120.570 0.079 0.000 2.648 217 I HA 0.096 4.266 4.170 0.000 0.000 0.284 217 I C 0.035 176.071 176.117 -0.135 0.000 1.153 217 I CA -0.414 60.868 61.300 -0.029 0.000 1.426 217 I CB 0.377 38.356 38.000 -0.034 0.000 1.381 217 I HN 0.596 nan 8.210 nan 0.000 0.571 218 L N 8.578 129.602 121.223 -0.332 0.000 2.462 218 L HA 0.376 4.716 4.340 0.000 0.000 0.272 218 L C -0.113 176.504 176.870 -0.423 0.000 1.166 218 L CA 0.185 54.685 54.840 -0.566 0.000 0.880 218 L CB 0.330 41.958 42.059 -0.717 0.000 1.142 218 L HN 0.808 nan 8.230 nan 0.000 0.473 219 A N 4.835 127.395 122.820 -0.433 0.000 2.386 219 A HA 0.817 5.137 4.320 0.000 0.000 0.308 219 A C -0.394 177.232 177.584 0.070 0.000 1.128 219 A CA -0.329 51.684 52.037 -0.040 0.000 0.789 219 A CB 1.293 20.382 19.000 0.148 0.000 1.325 219 A HN 0.960 nan 8.150 nan 0.000 0.437 220 A N 0.559 123.413 122.820 0.056 0.000 2.409 220 A HA 0.574 4.894 4.320 0.000 0.000 0.262 220 A C -0.457 177.194 177.584 0.112 0.000 1.113 220 A CA -0.080 51.998 52.037 0.067 0.000 0.790 220 A CB -0.472 18.542 19.000 0.023 0.000 1.046 220 A HN 0.740 nan 8.150 nan 0.000 0.496 221 L N 3.373 124.669 121.223 0.123 0.000 2.322 221 L HA 0.313 4.653 4.340 0.000 0.000 0.279 221 L C 1.659 178.569 176.870 0.067 0.000 1.036 221 L CA -0.495 54.405 54.840 0.100 0.000 0.807 221 L CB 0.907 43.040 42.059 0.122 0.000 1.226 221 L HN 0.868 nan 8.230 nan 0.000 0.433 222 M N 1.705 121.336 119.600 0.051 0.000 2.065 222 M HA 0.033 4.513 4.480 0.000 0.000 0.259 222 M C -1.262 175.066 176.300 0.045 0.000 1.071 222 M CA 1.562 56.885 55.300 0.038 0.000 1.109 222 M CB -1.218 31.397 32.600 0.024 0.000 1.313 222 M HN 0.474 nan 8.290 nan 0.000 0.408 223 P HA 0.180 nan 4.420 nan 0.000 0.274 223 P C 0.227 177.565 177.300 0.063 0.000 1.246 223 P CA -0.255 62.885 63.100 0.066 0.000 0.795 223 P CB 0.222 31.979 31.700 0.096 0.000 1.006 224 N N -0.234 118.499 118.700 0.055 0.000 2.069 224 N HA -0.117 4.623 4.740 0.000 0.000 0.191 224 N C 0.773 176.319 175.510 0.061 0.000 1.031 224 N CA 1.265 54.344 53.050 0.049 0.000 0.852 224 N CB -0.802 37.710 38.487 0.041 0.000 1.018 224 N HN 0.510 nan 8.380 nan 0.000 0.423 225 A N 0.188 123.049 122.820 0.068 0.000 2.252 225 A HA 0.714 5.034 4.320 0.000 0.000 0.305 225 A C -0.114 177.527 177.584 0.095 0.000 1.097 225 A CA -0.341 51.746 52.037 0.082 0.000 0.849 225 A CB 0.522 19.565 19.000 0.072 0.000 1.142 225 A HN 0.256 nan 8.150 nan 0.000 0.499 226 A N 1.011 123.902 122.820 0.117 0.000 2.450 226 A HA 0.507 4.827 4.320 0.000 0.000 0.255 226 A C 0.225 177.846 177.584 0.062 0.000 1.096 226 A CA -0.038 52.067 52.037 0.113 0.000 0.778 226 A CB -0.291 18.806 19.000 0.162 0.000 1.031 226 A HN 0.887 nan 8.150 nan 0.000 0.494 227 N N -0.429 118.300 118.700 0.049 0.000 3.492 227 N HA 0.348 5.088 4.740 0.000 0.000 0.352 227 N C 0.568 176.093 175.510 0.025 0.000 1.517 227 N CA -0.426 52.649 53.050 0.042 0.000 0.629 227 N CB -0.265 38.323 38.487 0.168 0.000 2.162 227 N HN 0.511 nan 8.380 nan 0.000 0.598 228 Y N 1.135 121.428 120.300 -0.011 0.000 2.348 228 Y HA -0.142 4.408 4.550 0.000 0.000 0.285 228 Y C 2.051 177.937 175.900 -0.023 0.000 1.173 228 Y CA 1.363 59.455 58.100 -0.012 0.000 1.263 228 Y CB -0.698 37.755 38.460 -0.011 0.000 0.974 228 Y HN 0.480 nan 8.280 nan 0.000 0.547 229 A N 0.151 123.023 122.820 0.087 0.000 2.093 229 A HA -0.223 4.097 4.320 0.000 0.000 0.222 229 A C 2.472 180.053 177.584 -0.006 0.000 1.162 229 A CA 1.565 53.606 52.037 0.006 0.000 0.655 229 A CB -1.112 17.841 19.000 -0.078 0.000 0.805 229 A HN 0.464 nan 8.150 nan 0.000 0.461 230 A N -0.077 122.738 122.820 -0.008 0.000 1.849 230 A HA -0.160 4.160 4.320 0.000 0.000 0.217 230 A C 2.168 179.760 177.584 0.014 0.000 1.202 230 A CA 1.710 53.741 52.037 -0.010 0.000 0.629 230 A CB -0.711 18.265 19.000 -0.039 0.000 0.834 230 A HN 0.532 nan 8.150 nan 0.000 0.447 231 L N -0.869 120.366 121.223 0.021 0.000 2.046 231 L HA -0.123 4.217 4.340 0.000 0.000 0.208 231 L C 2.366 179.268 176.870 0.054 0.000 1.077 231 L CA 2.261 57.127 54.840 0.043 0.000 0.747 231 L CB -0.739 41.360 42.059 0.067 0.000 0.896 231 L HN 0.449 nan 8.230 nan 0.000 0.432 232 I N 0.000 120.603 120.570 0.054 0.000 2.830 232 I HA -0.202 3.968 4.170 0.000 0.000 0.263 232 I C 1.961 178.095 176.117 0.029 0.000 1.230 232 I CA 0.907 62.231 61.300 0.041 0.000 1.480 232 I CB -0.279 37.742 38.000 0.034 0.000 1.095 232 I HN 0.220 nan 8.210 nan 0.000 0.455 233 D N 1.378 121.793 120.400 0.025 0.000 2.085 233 D HA -0.039 4.601 4.640 0.000 0.000 0.199 233 D C -0.715 175.616 176.300 0.051 0.000 0.981 233 D CA 1.585 55.594 54.000 0.016 0.000 0.834 233 D CB -1.608 39.190 40.800 -0.005 0.000 0.992 233 D HN 0.265 nan 8.370 nan 0.000 0.457 234 P HA -0.040 nan 4.420 nan 0.000 0.242 234 P C 1.005 178.375 177.300 0.116 0.000 1.197 234 P CA 0.815 64.018 63.100 0.172 0.000 0.765 234 P CB 0.083 31.912 31.700 0.215 0.000 0.936 235 E N 0.590 120.835 120.200 0.075 0.000 2.299 235 E HA -0.118 4.232 4.350 0.000 0.000 0.193 235 E C 1.857 178.486 176.600 0.048 0.000 0.998 235 E CA 0.463 56.897 56.400 0.057 0.000 0.851 235 E CB 0.131 29.859 29.700 0.047 0.000 0.795 235 E HN -0.071 nan 8.360 nan 0.000 0.492 236 K N -0.026 120.399 120.400 0.042 0.000 2.288 236 K HA -0.014 4.306 4.320 0.000 0.000 0.201 236 K C 1.388 178.014 176.600 0.043 0.000 1.048 236 K CA 1.095 57.400 56.287 0.030 0.000 0.956 236 K CB -0.064 32.442 32.500 0.009 0.000 0.746 236 K HN 0.103 nan 8.250 nan 0.000 0.461 237 G N -0.543 108.303 108.800 0.076 0.000 3.383 237 G HA2 -0.026 3.934 3.960 0.000 0.000 0.251 237 G HA3 -0.026 3.934 3.960 0.000 0.000 0.251 237 G C 0.952 175.923 174.900 0.118 0.000 1.203 237 G CA 0.153 45.326 45.100 0.122 0.000 0.852 237 G HN 0.309 nan 8.290 nan 0.000 0.531 238 S N 0.221 115.966 115.700 0.076 0.000 2.441 238 S HA 0.121 4.591 4.470 0.000 0.000 0.224 238 S C 1.317 175.945 174.600 0.045 0.000 1.043 238 S CA -0.123 58.111 58.200 0.056 0.000 0.948 238 S CB -0.215 63.012 63.200 0.044 0.000 0.810 238 S HN 0.424 nan 8.310 nan 0.000 0.504 239 I N -0.393 120.201 120.570 0.041 0.000 2.823 239 I HA 0.451 4.621 4.170 0.000 0.000 0.290 239 I C 1.382 177.523 176.117 0.040 0.000 1.091 239 I CA -0.560 60.760 61.300 0.034 0.000 1.365 239 I CB 0.186 38.202 38.000 0.026 0.000 1.427 239 I HN 0.198 nan 8.210 nan 0.000 0.583 240 R N 2.061 122.581 120.500 0.033 0.000 2.875 240 R HA -0.315 4.025 4.340 0.000 0.000 0.262 240 R C 0.264 176.593 176.300 0.048 0.000 0.863 240 R CA 2.759 58.879 56.100 0.034 0.000 0.670 240 R CB -1.691 28.626 30.300 0.029 0.000 0.590 240 R HN 0.996 nan 8.270 nan 0.000 0.337 241 N N 1.032 119.771 118.700 0.064 0.000 2.265 241 N HA 0.005 4.745 4.740 0.000 0.000 0.231 241 N C 0.044 175.627 175.510 0.122 0.000 1.266 241 N CA 0.629 53.743 53.050 0.106 0.000 0.862 241 N CB 0.233 38.798 38.487 0.130 0.000 1.100 241 N HN 0.221 nan 8.380 nan 0.000 0.439 242 V N 1.590 121.596 119.914 0.153 0.000 2.881 242 V HA 0.158 4.278 4.120 0.000 0.000 0.303 242 V C 0.985 177.156 176.094 0.129 0.000 1.070 242 V CA -0.337 62.016 62.300 0.088 0.000 1.074 242 V CB 0.641 32.477 31.823 0.022 0.000 1.012 242 V HN 0.632 nan 8.190 nan 0.000 0.482 243 M N 1.749 121.344 119.600 -0.007 0.000 2.679 243 M HA 0.857 5.337 4.480 0.000 0.000 0.287 243 M C 0.399 176.503 176.300 -0.326 0.000 1.202 243 M CA -0.048 55.243 55.300 -0.014 0.000 0.911 243 M CB 1.323 33.940 32.600 0.027 0.000 1.556 243 M HN 0.967 nan 8.290 nan 0.000 0.511 244 G N 1.341 110.012 108.800 -0.215 0.000 2.905 244 G HA2 -0.094 3.866 3.960 0.000 0.000 0.245 244 G HA3 -0.094 3.866 3.960 0.000 0.000 0.245 244 G C -1.404 173.154 174.900 -0.571 0.000 1.004 244 G CA -0.658 44.277 45.100 -0.276 0.000 1.089 244 G HN 0.662 nan 8.290 nan 0.000 0.456 245 F N 0.300 120.247 119.950 -0.005 0.000 2.540 245 F HA 0.530 5.057 4.527 -0.000 0.000 0.317 245 F C 0.516 176.310 175.800 -0.009 0.000 1.104 245 F CA -1.122 56.874 58.000 -0.006 0.000 0.913 245 F CB 1.922 40.921 39.000 -0.002 0.000 1.170 245 F HN 0.242 nan 8.300 nan 0.000 0.450 246 E N 2.101 122.393 120.200 0.153 0.000 2.168 246 E HA 0.157 4.507 4.350 0.000 0.000 0.254 246 E C -0.618 176.034 176.600 0.088 0.000 1.228 246 E CA -0.028 56.419 56.400 0.078 0.000 0.956 246 E CB 0.005 29.735 29.700 0.050 0.000 1.031 246 E HN 0.243 nan 8.360 nan 0.000 0.441 247 V N 4.269 124.226 119.914 0.071 0.000 2.479 247 V HA -0.006 4.114 4.120 0.000 0.000 0.281 247 V C 0.312 176.432 176.094 0.044 0.000 1.031 247 V CA -0.347 61.986 62.300 0.054 0.000 1.038 247 V CB 1.094 32.945 31.823 0.046 0.000 0.981 247 V HN 0.389 nan 8.190 nan 0.000 0.478 248 V N 6.130 126.067 119.914 0.039 0.000 2.461 248 V HA 0.494 4.614 4.120 0.000 0.000 0.275 248 V C -0.014 176.113 176.094 0.055 0.000 1.047 248 V CA 0.103 62.430 62.300 0.044 0.000 0.955 248 V CB 1.351 33.200 31.823 0.044 0.000 0.988 248 V HN 1.065 nan 8.190 nan 0.000 0.471 249 E N 4.234 124.481 120.200 0.079 0.000 2.340 249 E HA 0.607 4.957 4.350 0.000 0.000 0.273 249 E C -0.907 175.779 176.600 0.144 0.000 0.891 249 E CA -0.869 55.602 56.400 0.119 0.000 0.757 249 E CB 2.393 32.157 29.700 0.106 0.000 1.231 249 E HN 0.748 nan 8.360 nan 0.000 0.439 250 V N 1.616 121.659 119.914 0.214 0.000 2.811 250 V HA 0.252 4.372 4.120 0.000 0.000 0.302 250 V C -2.034 174.153 176.094 0.156 0.000 1.063 250 V CA -1.156 61.286 62.300 0.237 0.000 1.088 250 V CB 0.806 32.862 31.823 0.388 0.000 0.982 250 V HN 0.737 nan 8.190 nan 0.000 0.485 251 P HA -0.103 nan 4.420 nan 0.000 0.220 251 P C 0.922 178.146 177.300 -0.127 0.000 1.144 251 P CA 1.766 64.812 63.100 -0.090 0.000 0.800 251 P CB -0.048 31.525 31.700 -0.210 0.000 0.772 252 H N -1.398 117.704 119.070 0.053 0.000 2.307 252 H HA 0.033 4.589 4.556 0.000 0.000 0.303 252 H C 1.846 177.203 175.328 0.049 0.000 1.073 252 H CA 0.961 57.033 56.048 0.040 0.000 1.338 252 H CB -1.094 28.683 29.762 0.025 0.000 1.389 252 H HN 0.044 nan 8.280 nan 0.000 0.503 253 L N 0.106 121.456 121.223 0.212 0.000 2.376 253 L HA -0.089 4.251 4.340 0.000 0.000 0.219 253 L C 1.930 178.869 176.870 0.115 0.000 1.133 253 L CA 0.868 55.802 54.840 0.155 0.000 0.816 253 L CB -0.221 41.953 42.059 0.193 0.000 0.933 253 L HN 0.355 nan 8.230 nan 0.000 0.449 254 T N -0.201 114.413 114.554 0.101 0.000 2.770 254 T HA -0.099 4.251 4.350 0.000 0.000 0.263 254 T C 2.023 176.758 174.700 0.058 0.000 1.039 254 T CA 1.286 63.431 62.100 0.075 0.000 1.142 254 T CB -0.115 68.792 68.868 0.066 0.000 0.868 254 T HN 0.420 nan 8.240 nan 0.000 0.435 255 A N 1.267 124.114 122.820 0.045 0.000 1.968 255 A HA 0.235 4.555 4.320 0.000 0.000 0.217 255 A C 2.563 180.174 177.584 0.044 0.000 1.169 255 A CA 1.572 53.630 52.037 0.034 0.000 0.638 255 A CB -1.180 17.829 19.000 0.015 0.000 0.812 255 A HN 0.499 nan 8.150 nan 0.000 0.446 256 G N -0.357 108.480 108.800 0.062 0.000 2.402 256 G HA2 0.050 4.010 3.960 0.000 0.000 0.216 256 G HA3 0.050 4.010 3.960 0.000 0.000 0.216 256 G C 1.495 176.426 174.900 0.052 0.000 1.162 256 G CA 1.158 46.295 45.100 0.060 0.000 0.777 256 G HN 0.644 nan 8.290 nan 0.000 0.539 257 G N 1.045 109.877 108.800 0.055 0.000 2.422 257 G HA2 0.073 4.033 3.960 0.000 0.000 0.218 257 G HA3 0.073 4.033 3.960 0.000 0.000 0.218 257 G C 1.977 176.895 174.900 0.030 0.000 1.146 257 G CA 1.350 46.475 45.100 0.041 0.000 0.769 257 G HN 0.626 nan 8.290 nan 0.000 0.547 258 A N 0.364 123.203 122.820 0.032 0.000 2.121 258 A HA 0.274 4.594 4.320 0.000 0.000 0.218 258 A C 2.444 180.038 177.584 0.018 0.000 1.154 258 A CA 1.927 53.977 52.037 0.022 0.000 0.679 258 A CB -0.418 18.596 19.000 0.023 0.000 0.795 258 A HN 0.479 nan 8.150 nan 0.000 0.458 259 G N -2.165 106.649 108.800 0.024 0.000 2.556 259 G HA2 0.290 4.250 3.960 0.000 0.000 0.209 259 G HA3 0.290 4.250 3.960 0.000 0.000 0.209 259 G C 0.852 175.765 174.900 0.023 0.000 1.159 259 G CA 1.082 46.195 45.100 0.022 0.000 0.828 259 G HN 0.465 nan 8.290 nan 0.000 0.553 260 T N -0.347 114.224 114.554 0.029 0.000 2.844 260 T HA 0.598 4.948 4.350 0.000 0.000 0.274 260 T C 0.028 174.750 174.700 0.038 0.000 0.991 260 T CA 0.104 62.224 62.100 0.033 0.000 0.983 260 T CB 1.021 69.911 68.868 0.037 0.000 1.310 260 T HN 0.414 nan 8.240 nan 0.000 0.596 261 A N 2.213 125.063 122.820 0.050 0.000 2.545 261 A HA 0.500 4.820 4.320 0.000 0.000 0.253 261 A C 0.561 178.190 177.584 0.075 0.000 1.074 261 A CA 0.309 52.390 52.037 0.073 0.000 0.760 261 A CB -0.247 18.809 19.000 0.093 0.000 1.005 261 A HN 0.670 nan 8.150 nan 0.000 0.506 262 R N 1.276 121.802 120.500 0.042 0.000 3.270 262 R HA 0.310 4.650 4.340 0.000 0.000 0.252 262 R C 0.909 177.069 176.300 -0.232 0.000 1.331 262 R CA -0.647 55.410 56.100 -0.072 0.000 1.028 262 R CB -0.250 30.004 30.300 -0.076 0.000 1.450 262 R HN 0.810 nan 8.270 nan 0.000 0.471 263 E N 0.501 120.433 120.200 -0.447 0.000 2.077 263 E HA -0.045 4.305 4.350 0.000 0.000 0.193 263 E C 0.426 176.934 176.600 -0.153 0.000 0.989 263 E CA 1.320 57.447 56.400 -0.454 0.000 0.800 263 E CB 0.010 29.483 29.700 -0.377 0.000 0.746 263 E HN 0.492 nan 8.360 nan 0.000 0.452 264 G N -0.248 108.481 108.800 -0.119 0.000 2.544 264 G HA2 0.168 4.128 3.960 0.000 0.000 0.313 264 G HA3 0.168 4.128 3.960 0.000 0.000 0.313 264 G C 0.224 175.106 174.900 -0.030 0.000 1.316 264 G CA -0.319 44.745 45.100 -0.059 0.000 0.944 264 G HN -0.075 nan 8.290 nan 0.000 0.489 265 T N 0.898 115.451 114.554 -0.001 0.000 2.759 265 T HA -0.096 4.254 4.350 0.000 0.000 0.269 265 T C 1.471 176.173 174.700 0.004 0.000 1.042 265 T CA 2.015 64.122 62.100 0.011 0.000 1.140 265 T CB -0.426 68.454 68.868 0.021 0.000 0.864 265 T HN 0.755 nan 8.240 nan 0.000 0.455 266 T N -0.296 114.254 114.554 -0.006 0.000 2.767 266 T HA 0.635 4.985 4.350 0.000 0.000 0.284 266 T C 0.504 175.195 174.700 -0.016 0.000 0.973 266 T CA -0.106 61.988 62.100 -0.009 0.000 0.996 266 T CB 1.108 69.968 68.868 -0.013 0.000 0.927 266 T HN 0.733 nan 8.240 nan 0.000 0.456 267 G N 2.269 111.066 108.800 -0.005 0.000 2.796 267 G HA2 -0.121 3.839 3.960 0.000 0.000 0.571 267 G HA3 -0.121 3.839 3.960 0.000 0.000 0.571 267 G C -0.176 174.733 174.900 0.014 0.000 1.370 267 G CA -0.380 44.724 45.100 0.007 0.000 0.856 267 G HN 0.807 nan 8.290 nan 0.000 0.538 268 Q N -0.059 119.769 119.800 0.046 0.000 2.969 268 Q HA 0.196 4.536 4.340 0.000 0.000 0.324 268 Q C 2.511 178.503 176.000 -0.013 0.000 1.146 268 Q CA 1.015 56.840 55.803 0.036 0.000 0.399 268 Q CB -0.291 28.497 28.738 0.083 0.000 5.481 268 Q HN 0.555 nan 8.270 nan 0.000 0.323 269 K N -0.470 119.933 120.400 0.005 0.000 2.155 269 K HA -0.036 4.284 4.320 0.000 0.000 0.203 269 K C 0.219 176.681 176.600 -0.231 0.000 1.052 269 K CA 1.037 57.272 56.287 -0.087 0.000 0.948 269 K CB -0.048 32.462 32.500 0.017 0.000 0.728 269 K HN 0.299 nan 8.250 nan 0.000 0.448 270 H N -1.633 117.499 119.070 0.102 0.000 2.717 270 H HA 0.297 4.853 4.556 0.000 0.000 0.366 270 H C -1.283 174.141 175.328 0.161 0.000 1.132 270 H CA -0.978 55.172 56.048 0.169 0.000 1.180 270 H CB 1.596 31.584 29.762 0.378 0.000 1.678 270 H HN -0.303 nan 8.280 nan 0.000 0.537 271 V N 4.110 124.060 119.914 0.059 0.000 2.397 271 V HA 0.150 4.270 4.120 0.000 0.000 0.262 271 V C -0.590 175.329 176.094 -0.293 0.000 1.047 271 V CA 0.469 62.722 62.300 -0.078 0.000 1.003 271 V CB -1.516 30.223 31.823 -0.141 0.000 1.037 271 V HN 0.482 nan 8.190 nan 0.000 0.480 272 F N 4.237 124.213 119.950 0.043 0.000 2.631 272 F HA 0.615 5.143 4.527 0.000 0.000 0.308 272 F C -2.268 173.543 175.800 0.018 0.000 1.097 272 F CA -2.098 55.920 58.000 0.029 0.000 0.952 272 F CB 1.994 41.012 39.000 0.030 0.000 1.307 272 F HN 0.293 nan 8.300 nan 0.000 0.450 273 P HA 0.421 nan 4.420 nan 0.000 0.272 273 P C -1.088 176.278 177.300 0.109 0.000 1.230 273 P CA -0.443 62.735 63.100 0.130 0.000 0.788 273 P CB 0.573 32.337 31.700 0.106 0.000 0.949 274 A N 1.741 124.597 122.820 0.059 0.000 2.351 274 A HA 0.317 4.637 4.320 0.000 0.000 0.257 274 A C 0.180 177.779 177.584 0.026 0.000 1.087 274 A CA -0.281 51.778 52.037 0.036 0.000 0.798 274 A CB -0.794 18.209 19.000 0.005 0.000 1.033 274 A HN 0.710 nan 8.150 nan 0.000 0.488 275 N N -0.567 118.145 118.700 0.019 0.000 2.746 275 N HA -0.151 4.589 4.740 0.000 0.000 0.250 275 N C -0.605 174.908 175.510 0.005 0.000 1.055 275 N CA 1.818 54.876 53.050 0.013 0.000 0.699 275 N CB -1.057 37.438 38.487 0.013 0.000 0.919 275 N HN 0.805 nan 8.380 nan 0.000 0.548 276 K N -1.042 119.353 120.400 -0.009 0.000 2.579 276 K HA 0.578 4.898 4.320 0.000 0.000 0.284 276 K C -0.323 176.224 176.600 -0.088 0.000 0.990 276 K CA -0.483 55.785 56.287 -0.031 0.000 0.880 276 K CB 1.295 33.791 32.500 -0.006 0.000 1.488 276 K HN 0.109 nan 8.250 nan 0.000 0.425 277 G N 2.545 111.279 108.800 -0.110 0.000 2.469 277 G HA2 0.086 4.046 3.960 0.000 0.000 0.293 277 G HA3 0.086 4.046 3.960 0.000 0.000 0.293 277 G C 0.108 174.794 174.900 -0.355 0.000 0.982 277 G CA 0.204 45.199 45.100 -0.174 0.000 1.401 277 G HN 0.677 nan 8.290 nan 0.000 0.453 278 E N 2.367 122.279 120.200 -0.480 0.000 4.092 278 E HA 0.698 5.048 4.350 0.000 0.000 0.295 278 E C 0.468 176.454 176.600 -1.023 0.000 0.821 278 E CA -0.603 55.163 56.400 -1.057 0.000 1.543 278 E CB 0.927 30.247 29.700 -0.634 0.000 2.143 278 E HN 0.469 nan 8.360 nan 0.000 0.465 279 G N 0.956 109.384 108.800 -0.620 0.000 2.684 279 G HA2 0.368 4.328 3.960 0.000 0.000 0.289 279 G HA3 0.368 4.328 3.960 0.000 0.000 0.289 279 G C -1.184 173.741 174.900 0.042 0.000 1.416 279 G CA -0.461 44.402 45.100 -0.396 0.000 1.235 279 G HN 0.460 nan 8.290 nan 0.000 0.576 280 N N -0.200 118.528 118.700 0.046 0.000 3.117 280 N HA 0.545 5.285 4.740 0.000 0.000 0.332 280 N C 0.302 175.947 175.510 0.226 0.000 1.385 280 N CA -0.156 52.992 53.050 0.164 0.000 0.683 280 N CB -0.149 38.378 38.487 0.066 0.000 1.272 280 N HN 0.774 nan 8.380 nan 0.000 0.522 281 V N -0.972 119.011 119.914 0.115 0.000 2.521 281 V HA 0.227 4.347 4.120 0.000 0.000 0.286 281 V C 1.198 177.344 176.094 0.087 0.000 1.034 281 V CA -0.239 62.119 62.300 0.096 0.000 1.045 281 V CB -0.418 31.434 31.823 0.048 0.000 0.974 281 V HN 0.972 nan 8.190 nan 0.000 0.480 282 K N 1.402 121.864 120.400 0.104 0.000 3.507 282 K HA -0.272 4.048 4.320 0.000 0.000 0.306 282 K C 0.148 176.750 176.600 0.003 0.000 1.228 282 K CA 1.720 58.042 56.287 0.059 0.000 1.016 282 K CB -1.792 30.726 32.500 0.030 0.000 1.305 282 K HN 0.839 nan 8.250 nan 0.000 0.417 283 V N -0.562 119.339 119.914 -0.022 0.000 3.870 283 V HA 0.714 4.834 4.120 0.000 0.000 0.310 283 V C -1.124 174.875 176.094 -0.158 0.000 1.501 283 V CA -0.248 61.994 62.300 -0.097 0.000 0.934 283 V CB 1.643 33.396 31.823 -0.116 0.000 1.140 283 V HN 0.433 nan 8.190 nan 0.000 0.476 284 A N 1.289 124.012 122.820 -0.162 0.000 2.303 284 A HA 0.688 5.008 4.320 0.000 0.000 0.317 284 A C -0.356 177.152 177.584 -0.126 0.000 1.149 284 A CA -0.289 51.624 52.037 -0.207 0.000 0.822 284 A CB 0.809 19.681 19.000 -0.212 0.000 1.131 284 A HN 0.664 nan 8.150 nan 0.000 0.493 285 K N 0.338 120.657 120.400 -0.135 0.000 2.090 285 K HA 0.385 4.705 4.320 0.000 0.000 0.249 285 K C -1.341 175.229 176.600 -0.050 0.000 0.995 285 K CA -0.443 55.813 56.287 -0.052 0.000 0.914 285 K CB 0.887 33.382 32.500 -0.009 0.000 1.057 285 K HN 0.754 nan 8.250 nan 0.000 0.462 286 D N 0.628 121.025 120.400 -0.005 0.000 2.498 286 D HA 0.317 4.957 4.640 0.000 0.000 0.247 286 D C -1.494 174.823 176.300 0.028 0.000 1.070 286 D CA -0.529 53.475 54.000 0.007 0.000 0.842 286 D CB 0.986 41.800 40.800 0.025 0.000 1.361 286 D HN 0.316 nan 8.370 nan 0.000 0.484 287 N N 2.548 121.265 118.700 0.028 0.000 2.573 287 N HA 0.365 5.105 4.740 0.000 0.000 0.262 287 N C -1.167 174.372 175.510 0.049 0.000 1.029 287 N CA -0.425 52.652 53.050 0.045 0.000 0.882 287 N CB 1.587 40.097 38.487 0.039 0.000 1.204 287 N HN 0.324 nan 8.380 nan 0.000 0.519 288 V N -0.066 119.889 119.914 0.067 0.000 3.040 288 V HA 0.654 4.774 4.120 0.000 0.000 0.312 288 V C -0.227 175.929 176.094 0.104 0.000 1.115 288 V CA -1.059 61.284 62.300 0.072 0.000 0.998 288 V CB 2.118 33.979 31.823 0.063 0.000 1.042 288 V HN 0.336 nan 8.190 nan 0.000 0.433 289 I N 3.861 124.494 120.570 0.104 0.000 2.428 289 I HA 0.788 4.958 4.170 0.000 0.000 0.289 289 I C 1.057 177.239 176.117 0.108 0.000 1.019 289 I CA 1.789 63.170 61.300 0.135 0.000 1.351 289 I CB 0.920 39.005 38.000 0.141 0.000 1.412 289 I HN 1.426 nan 8.210 nan 0.000 0.513 290 G N 6.379 115.250 108.800 0.119 0.000 2.424 290 G HA2 -0.135 3.825 3.960 0.000 0.000 0.207 290 G HA3 -0.135 3.825 3.960 0.000 0.000 0.207 290 G C -0.233 174.738 174.900 0.118 0.000 1.061 290 G CA -0.183 44.966 45.100 0.081 0.000 0.657 290 G HN 0.503 nan 8.290 nan 0.000 0.508 291 L N 2.910 124.204 121.223 0.117 0.000 2.314 291 L HA 0.588 4.928 4.340 0.000 0.000 0.275 291 L C 0.386 177.349 176.870 0.155 0.000 1.068 291 L CA -0.736 54.163 54.840 0.098 0.000 0.894 291 L CB -0.702 41.385 42.059 0.047 0.000 1.275 291 L HN 0.413 nan 8.230 nan 0.000 0.432 292 F N 1.664 121.664 119.950 0.083 0.000 2.378 292 F HA 0.628 5.155 4.527 0.000 0.000 0.325 292 F C 0.249 176.116 175.800 0.112 0.000 1.097 292 F CA -1.105 56.954 58.000 0.098 0.000 1.079 292 F CB 0.846 39.903 39.000 0.095 0.000 1.240 292 F HN 0.326 nan 8.300 nan 0.000 0.519 293 M N 4.378 124.053 119.600 0.124 0.000 2.216 293 M HA 0.175 4.655 4.480 0.000 0.000 0.356 293 M C -0.762 175.591 176.300 0.089 0.000 1.205 293 M CA 0.036 55.351 55.300 0.025 0.000 1.122 293 M CB 0.677 33.327 32.600 0.084 0.000 1.571 293 M HN 1.128 nan 8.290 nan 0.000 0.464 294 H N 3.648 122.647 119.070 -0.119 0.000 5.120 294 H HA 0.367 4.923 4.556 -0.000 0.000 0.090 294 H C -0.601 174.714 175.328 -0.022 0.000 1.292 294 H CA -0.438 55.584 56.048 -0.043 0.000 0.528 294 H CB 1.062 30.744 29.762 -0.133 0.000 1.593 294 H HN 0.564 nan 8.280 nan 0.000 0.138 295 R N 1.452 121.664 120.500 -0.479 0.000 2.308 295 R HA 0.261 4.601 4.340 0.000 0.000 0.305 295 R C -0.190 176.036 176.300 -0.123 0.000 1.053 295 R CA -0.020 55.890 56.100 -0.316 0.000 0.957 295 R CB 1.448 31.555 30.300 -0.322 0.000 1.022 295 R HN 0.252 nan 8.270 nan 0.000 0.461 296 S N 0.891 116.542 115.700 -0.081 0.000 2.617 296 S HA 0.457 4.927 4.470 0.000 0.000 0.255 296 S C -0.209 174.369 174.600 -0.038 0.000 1.318 296 S CA -0.221 57.956 58.200 -0.037 0.000 0.978 296 S CB 0.644 63.839 63.200 -0.008 0.000 0.961 296 S HN 0.686 nan 8.310 nan 0.000 0.582 297 A N 0.565 123.377 122.820 -0.013 0.000 2.317 297 A HA 0.592 4.912 4.320 0.000 0.000 0.327 297 A C -0.570 176.984 177.584 -0.049 0.000 1.178 297 A CA -0.659 51.355 52.037 -0.038 0.000 0.817 297 A CB 0.589 19.579 19.000 -0.017 0.000 1.189 297 A HN 0.599 nan 8.150 nan 0.000 0.489 298 V N 2.416 122.208 119.914 -0.203 0.000 2.435 298 V HA 0.299 4.419 4.120 0.000 0.000 0.263 298 V C 1.099 176.623 176.094 -0.951 0.000 1.087 298 V CA -0.015 61.985 62.300 -0.499 0.000 1.253 298 V CB 0.299 31.955 31.823 -0.278 0.000 1.462 298 V HN 1.068 nan 8.190 nan 0.000 0.547 299 G N 1.854 110.109 108.800 -0.909 0.000 2.894 299 G HA2 0.178 4.138 3.960 0.000 0.000 0.265 299 G HA3 0.178 4.138 3.960 0.000 0.000 0.265 299 G C 0.636 175.174 174.900 -0.603 0.000 0.735 299 G CA 0.475 45.260 45.100 -0.526 0.000 2.064 299 G HN 0.667 nan 8.290 nan 0.000 0.590 300 T N -1.375 112.802 114.554 -0.628 0.000 2.781 300 T HA 0.473 4.823 4.350 0.000 0.000 0.305 300 T C 0.739 175.372 174.700 -0.111 0.000 1.001 300 T CA -0.451 61.494 62.100 -0.258 0.000 0.950 300 T CB 1.568 70.328 68.868 -0.179 0.000 0.955 300 T HN 0.282 nan 8.240 nan 0.000 0.471 301 V N 1.659 121.547 119.914 -0.042 0.000 3.294 301 V HA 0.141 4.261 4.120 0.000 0.000 0.255 301 V C 2.016 178.101 176.094 -0.016 0.000 1.528 301 V CA 0.086 62.383 62.300 -0.005 0.000 1.086 301 V CB -0.487 31.363 31.823 0.046 0.000 0.906 301 V HN 0.766 nan 8.190 nan 0.000 0.433 302 K N 1.538 121.923 120.400 -0.025 0.000 1.993 302 K HA -0.065 4.255 4.320 0.000 0.000 0.222 302 K C 2.046 178.626 176.600 -0.033 0.000 1.021 302 K CA 1.466 57.732 56.287 -0.034 0.000 1.023 302 K CB -0.883 31.595 32.500 -0.038 0.000 0.799 302 K HN 0.129 nan 8.250 nan 0.000 0.444 303 L N 1.686 122.882 121.223 -0.045 0.000 2.085 303 L HA -0.266 4.074 4.340 0.000 0.000 0.218 303 L C 2.647 179.502 176.870 -0.025 0.000 1.080 303 L CA 2.032 56.836 54.840 -0.059 0.000 0.776 303 L CB -0.364 41.643 42.059 -0.086 0.000 0.891 303 L HN 0.355 nan 8.230 nan 0.000 0.437 304 R N -1.373 119.129 120.500 0.002 0.000 2.052 304 R HA 0.111 4.451 4.340 0.000 0.000 0.224 304 R C 0.054 176.424 176.300 0.116 0.000 1.149 304 R CA 0.965 57.096 56.100 0.050 0.000 0.962 304 R CB -0.340 29.972 30.300 0.019 0.000 0.856 304 R HN 0.291 nan 8.270 nan 0.000 0.433 305 D N 0.024 120.464 120.400 0.067 0.000 2.248 305 D HA 0.464 5.104 4.640 0.000 0.000 0.246 305 D C -1.467 174.861 176.300 0.045 0.000 1.027 305 D CA -0.391 53.655 54.000 0.076 0.000 0.853 305 D CB 2.063 42.892 40.800 0.048 0.000 1.243 305 D HN -0.145 nan 8.370 nan 0.000 0.462 306 L N 1.549 122.816 121.223 0.074 0.000 2.795 306 L HA 0.590 4.930 4.340 0.000 0.000 0.260 306 L C -1.679 175.289 176.870 0.164 0.000 0.935 306 L CA -0.574 54.329 54.840 0.104 0.000 0.985 306 L CB 1.151 43.265 42.059 0.092 0.000 1.433 306 L HN 0.475 nan 8.230 nan 0.000 0.447 307 A N 4.907 127.712 122.820 -0.026 0.000 2.328 307 A HA 0.768 5.088 4.320 0.000 0.000 0.284 307 A C -0.974 176.599 177.584 -0.019 0.000 1.160 307 A CA -0.289 51.677 52.037 -0.119 0.000 0.818 307 A CB 0.278 18.946 19.000 -0.554 0.000 1.087 307 A HN 0.610 nan 8.150 nan 0.000 0.504 308 L N 1.902 123.090 121.223 -0.058 0.000 2.331 308 L HA 0.732 5.072 4.340 0.000 0.000 0.275 308 L C 0.173 177.048 176.870 0.010 0.000 1.022 308 L CA -0.173 54.624 54.840 -0.072 0.000 0.812 308 L CB 1.375 43.275 42.059 -0.265 0.000 1.257 308 L HN 0.874 nan 8.230 nan 0.000 0.435 309 E N 1.450 121.665 120.200 0.025 0.000 2.677 309 E HA 0.214 4.564 4.350 0.000 0.000 0.330 309 E C -0.222 176.409 176.600 0.053 0.000 0.933 309 E CA -0.784 55.646 56.400 0.050 0.000 0.797 309 E CB 1.036 30.788 29.700 0.087 0.000 1.326 309 E HN 0.447 nan 8.360 nan 0.000 0.404 310 R N 2.648 123.192 120.500 0.073 0.000 2.075 310 R HA 0.111 4.451 4.340 0.000 0.000 0.232 310 R C 0.028 176.336 176.300 0.012 0.000 1.126 310 R CA 2.049 58.188 56.100 0.065 0.000 0.963 310 R CB -0.054 30.328 30.300 0.135 0.000 0.858 310 R HN 0.668 nan 8.270 nan 0.000 0.435 311 A N 0.042 122.876 122.820 0.022 0.000 2.534 311 A HA 0.490 4.809 4.320 0.000 0.000 0.300 311 A C -0.996 176.595 177.584 0.011 0.000 1.223 311 A CA -0.711 51.331 52.037 0.008 0.000 0.666 311 A CB 0.580 19.579 19.000 -0.003 0.000 1.316 311 A HN 0.379 nan 8.150 nan 0.000 0.468 312 R N 0.385 120.881 120.500 -0.007 0.000 2.944 312 R HA 0.289 4.629 4.340 0.000 0.000 0.279 312 R C 0.515 176.811 176.300 -0.005 0.000 1.048 312 R CA -0.179 55.908 56.100 -0.022 0.000 1.196 312 R CB 0.237 30.514 30.300 -0.039 0.000 1.134 312 R HN 0.725 nan 8.270 nan 0.000 0.525 313 R N 0.671 121.165 120.500 -0.011 0.000 2.485 313 R HA -0.062 4.278 4.340 0.000 0.000 0.304 313 R C -0.734 175.576 176.300 0.017 0.000 0.934 313 R CA 0.669 56.771 56.100 0.003 0.000 1.102 313 R CB -0.024 30.276 30.300 -0.001 0.000 0.906 313 R HN 0.709 nan 8.270 nan 0.000 0.407 314 A N 5.230 128.069 122.820 0.033 0.000 2.476 314 A HA -0.000 4.320 4.320 0.000 0.000 0.275 314 A C 0.009 177.638 177.584 0.076 0.000 1.133 314 A CA -0.134 51.936 52.037 0.056 0.000 0.797 314 A CB -0.506 18.535 19.000 0.069 0.000 1.081 314 A HN 0.909 nan 8.150 nan 0.000 0.510 315 N N 2.092 120.831 118.700 0.064 0.000 2.482 315 N HA 0.374 5.114 4.740 0.000 0.000 0.242 315 N C -0.954 174.614 175.510 0.097 0.000 1.100 315 N CA -0.299 52.789 53.050 0.063 0.000 0.946 315 N CB 0.381 38.878 38.487 0.017 0.000 1.227 315 N HN 0.440 nan 8.380 nan 0.000 0.508 316 F N 1.863 121.816 119.950 0.005 0.000 2.404 316 F HA 0.268 4.795 4.527 -0.000 0.000 0.354 316 F C 0.003 175.809 175.800 0.011 0.000 1.122 316 F CA -0.779 57.226 58.000 0.008 0.000 1.080 316 F CB 1.394 40.400 39.000 0.010 0.000 1.131 316 F HN 0.477 nan 8.300 nan 0.000 0.471 317 Q N 5.298 124.815 119.800 -0.471 0.000 2.347 317 Q HA 0.640 4.979 4.340 0.000 0.000 0.262 317 Q C -1.364 174.402 176.000 -0.390 0.000 0.980 317 Q CA -0.858 54.782 55.803 -0.271 0.000 0.867 317 Q CB 1.417 30.035 28.738 -0.201 0.000 1.242 317 Q HN 0.808 nan 8.270 nan 0.000 0.453 318 A N 4.081 126.913 122.820 0.019 0.000 2.258 318 A HA 0.279 4.599 4.320 0.000 0.000 0.316 318 A C -0.359 177.284 177.584 0.097 0.000 1.279 318 A CA -0.601 51.534 52.037 0.165 0.000 0.876 318 A CB 0.525 19.762 19.000 0.395 0.000 1.170 318 A HN 0.835 nan 8.150 nan 0.000 0.520 319 D N 1.604 122.041 120.400 0.061 0.000 2.328 319 D HA 0.027 4.667 4.640 0.000 0.000 0.226 319 D C 0.077 176.452 176.300 0.126 0.000 1.066 319 D CA 0.847 54.896 54.000 0.082 0.000 0.861 319 D CB 0.475 41.305 40.800 0.050 0.000 0.912 319 D HN 0.701 nan 8.370 nan 0.000 0.521 320 Q N 0.688 120.564 119.800 0.127 0.000 2.788 320 Q HA 0.393 4.733 4.340 0.000 0.000 0.278 320 Q C -0.636 175.427 176.000 0.105 0.000 1.126 320 Q CA -0.170 55.697 55.803 0.107 0.000 1.017 320 Q CB 0.857 29.648 28.738 0.089 0.000 1.219 320 Q HN 0.079 nan 8.270 nan 0.000 0.503 321 I N -0.273 120.376 120.570 0.132 0.000 2.785 321 I HA 0.175 4.345 4.170 0.000 0.000 0.302 321 I C 0.871 177.088 176.117 0.167 0.000 1.069 321 I CA -0.644 60.725 61.300 0.114 0.000 1.045 321 I CB 1.480 39.541 38.000 0.102 0.000 1.236 321 I HN 0.236 nan 8.210 nan 0.000 0.429 322 I N 3.296 123.939 120.570 0.122 0.000 2.399 322 I HA -0.260 3.910 4.170 0.000 0.000 0.254 322 I C 1.813 178.081 176.117 0.252 0.000 1.146 322 I CA 2.126 63.522 61.300 0.160 0.000 1.412 322 I CB 0.023 38.073 38.000 0.083 0.000 1.076 322 I HN 0.726 nan 8.210 nan 0.000 0.432 323 A N -1.762 121.155 122.820 0.161 0.000 2.358 323 A HA 0.181 4.501 4.320 0.000 0.000 0.223 323 A C 1.926 179.539 177.584 0.048 0.000 1.218 323 A CA -0.046 52.038 52.037 0.078 0.000 0.942 323 A CB -0.053 18.959 19.000 0.020 0.000 1.005 323 A HN 0.198 nan 8.150 nan 0.000 0.514 324 K N -0.718 119.755 120.400 0.122 0.000 2.314 324 K HA 0.074 4.394 4.320 0.000 0.000 0.198 324 K C 1.503 178.179 176.600 0.126 0.000 1.045 324 K CA 1.169 57.527 56.287 0.119 0.000 0.988 324 K CB -0.382 32.199 32.500 0.136 0.000 0.783 324 K HN 0.741 nan 8.250 nan 0.000 0.484 325 Y N -1.316 119.009 120.300 0.042 0.000 2.220 325 Y HA 0.124 4.674 4.550 -0.000 0.000 0.291 325 Y C 1.909 177.827 175.900 0.030 0.000 1.129 325 Y CA 0.873 58.993 58.100 0.034 0.000 1.161 325 Y CB -0.800 37.676 38.460 0.027 0.000 0.997 325 Y HN -0.083 nan 8.280 nan 0.000 0.522 326 A N 1.111 123.359 122.820 -0.953 0.000 1.930 326 A HA -0.013 4.307 4.320 0.000 0.000 0.215 326 A C 2.207 179.622 177.584 -0.281 0.000 1.176 326 A CA 1.660 53.258 52.037 -0.731 0.000 0.632 326 A CB -0.774 17.719 19.000 -0.845 0.000 0.819 326 A HN 0.587 nan 8.150 nan 0.000 0.445 327 M N -1.537 117.954 119.600 -0.182 0.000 2.394 327 M HA 0.098 4.578 4.480 0.000 0.000 0.264 327 M C 1.663 177.959 176.300 -0.007 0.000 1.073 327 M CA 1.061 56.331 55.300 -0.050 0.000 1.111 327 M CB -0.033 32.578 32.600 0.018 0.000 1.401 327 M HN 0.630 nan 8.290 nan 0.000 0.448 328 G N -0.589 108.208 108.800 -0.006 0.000 2.205 328 G HA2 -0.263 3.697 3.960 0.000 0.000 0.261 328 G HA3 -0.263 3.697 3.960 0.000 0.000 0.261 328 G C 0.185 175.106 174.900 0.035 0.000 0.980 328 G CA 0.044 45.151 45.100 0.012 0.000 0.632 328 G HN 0.562 nan 8.290 nan 0.000 0.533 329 H N 1.745 120.805 119.070 -0.016 0.000 3.125 329 H HA 0.337 4.893 4.556 0.000 0.000 0.310 329 H C 1.230 176.563 175.328 0.009 0.000 0.980 329 H CA 1.510 57.555 56.048 -0.005 0.000 1.422 329 H CB 0.485 30.243 29.762 -0.006 0.000 1.432 329 H HN 0.457 nan 8.280 nan 0.000 0.577 330 G N 1.841 110.673 108.800 0.054 0.000 2.448 330 G HA2 0.376 4.335 3.960 0.000 0.000 0.285 330 G HA3 0.376 4.335 3.960 0.000 0.000 0.285 330 G C 0.404 175.382 174.900 0.130 0.000 1.176 330 G CA -0.113 45.026 45.100 0.064 0.000 0.852 330 G HN 0.664 nan 8.290 nan 0.000 0.530 331 G N 0.503 109.363 108.800 0.100 0.000 4.873 331 G HA2 0.377 4.337 3.960 0.000 0.000 0.314 331 G HA3 0.377 4.337 3.960 0.000 0.000 0.314 331 G C -0.129 174.835 174.900 0.107 0.000 1.426 331 G CA -0.435 44.735 45.100 0.116 0.000 1.136 331 G HN 0.535 nan 8.290 nan 0.000 0.589 332 L N 1.198 122.462 121.223 0.069 0.000 2.515 332 L HA 0.372 4.712 4.340 0.000 0.000 0.281 332 L C 0.680 177.596 176.870 0.077 0.000 1.131 332 L CA -0.219 54.653 54.840 0.053 0.000 0.905 332 L CB -0.049 42.020 42.059 0.016 0.000 1.246 332 L HN 0.276 nan 8.230 nan 0.000 0.463 333 R N 6.558 127.128 120.500 0.116 0.000 2.239 333 R HA 0.459 4.799 4.340 0.000 0.000 0.332 333 R C -2.425 173.927 176.300 0.088 0.000 0.988 333 R CA -1.905 54.255 56.100 0.099 0.000 0.859 333 R CB 0.968 31.331 30.300 0.105 0.000 1.148 333 R HN 0.374 nan 8.270 nan 0.000 0.482 334 P HA -0.045 nan 4.420 nan 0.000 0.258 334 P C -1.271 176.052 177.300 0.039 0.000 1.214 334 P CA 0.572 63.698 63.100 0.044 0.000 0.872 334 P CB 0.411 32.130 31.700 0.032 0.000 0.890 335 E N 2.370 122.595 120.200 0.043 0.000 2.102 335 E HA 0.389 4.739 4.350 0.000 0.000 0.263 335 E C -0.064 176.548 176.600 0.021 0.000 0.894 335 E CA -0.929 55.487 56.400 0.026 0.000 0.746 335 E CB 1.224 30.938 29.700 0.023 0.000 1.129 335 E HN 0.291 nan 8.360 nan 0.000 0.416 336 A N 3.365 126.191 122.820 0.010 0.000 2.729 336 A HA 0.265 4.585 4.320 0.000 0.000 0.291 336 A C 0.608 178.193 177.584 0.002 0.000 1.574 336 A CA 0.067 52.107 52.037 0.004 0.000 1.194 336 A CB -0.560 18.438 19.000 -0.004 0.000 1.047 336 A HN 0.628 nan 8.150 nan 0.000 0.578 337 A N 2.322 125.150 122.820 0.015 0.000 2.425 337 A HA 0.618 4.938 4.320 0.000 0.000 0.242 337 A C 1.419 179.014 177.584 0.018 0.000 1.077 337 A CA 0.671 52.722 52.037 0.024 0.000 0.781 337 A CB -0.323 18.701 19.000 0.039 0.000 1.020 337 A HN 2.723 nan 8.150 nan 0.000 0.494 338 G N -0.058 108.759 108.800 0.028 0.000 2.562 338 G HA2 0.398 4.358 3.960 0.000 0.000 0.250 338 G HA3 0.398 4.358 3.960 0.000 0.000 0.250 338 G C 0.262 175.135 174.900 -0.044 0.000 1.269 338 G CA 0.706 45.810 45.100 0.008 0.000 0.919 338 G HN 2.710 nan 8.290 nan 0.000 0.574 339 A N -3.166 119.599 122.820 -0.092 0.000 3.251 339 A HA 1.011 5.331 4.320 0.000 0.000 0.303 339 A C -0.636 176.843 177.584 -0.176 0.000 1.144 339 A CA 0.752 52.699 52.037 -0.151 0.000 0.606 339 A CB 1.040 19.901 19.000 -0.230 0.000 1.494 339 A HN 2.526 nan 8.150 nan 0.000 0.653 340 V N 0.041 119.802 119.914 -0.255 0.000 2.781 340 V HA 0.583 4.703 4.120 0.000 0.000 0.289 340 V C -1.898 173.970 176.094 -0.377 0.000 1.275 340 V CA -0.086 62.075 62.300 -0.232 0.000 0.936 340 V CB 1.114 32.870 31.823 -0.113 0.000 1.074 340 V HN 1.640 nan 8.190 nan 0.000 0.444 341 V N 5.860 125.532 119.914 -0.403 0.000 3.178 341 V HA 0.677 4.797 4.120 0.000 0.000 0.302 341 V C -0.962 174.875 176.094 -0.429 0.000 1.262 341 V CA -0.872 61.113 62.300 -0.526 0.000 1.030 341 V CB 2.124 33.801 31.823 -0.242 0.000 1.074 341 V HN 0.789 nan 8.190 nan 0.000 0.438 342 F N 0.260 120.241 119.950 0.052 0.000 2.458 342 F HA 0.711 5.238 4.527 0.000 0.000 0.336 342 F C 0.893 176.713 175.800 0.033 0.000 1.114 342 F CA -0.826 57.190 58.000 0.026 0.000 0.987 342 F CB 1.444 40.426 39.000 -0.030 0.000 1.130 342 F HN 0.303 nan 8.300 nan 0.000 0.458 343 K N 1.127 121.624 120.400 0.162 0.000 2.044 343 K HA 0.136 4.456 4.320 0.000 0.000 0.204 343 K C -0.066 176.560 176.600 0.044 0.000 1.049 343 K CA 0.815 57.144 56.287 0.070 0.000 0.945 343 K CB 0.136 32.630 32.500 -0.010 0.000 0.724 343 K HN 0.441 nan 8.250 nan 0.000 0.440 344 V N 1.863 121.788 119.914 0.018 0.000 2.540 344 V HA 0.184 4.304 4.120 0.000 0.000 0.302 344 V C -0.311 175.757 176.094 -0.044 0.000 1.035 344 V CA -1.054 61.209 62.300 -0.060 0.000 0.873 344 V CB 1.751 33.446 31.823 -0.214 0.000 0.992 344 V HN 0.132 nan 8.190 nan 0.000 0.428 345 E N 0.000 120.136 120.200 -0.107 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.208 56.400 -0.321 0.000 0.976 345 E CB 0.000 29.462 29.700 -0.396 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440