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_A 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 0.000 176.898 176.870 0.046 0.000 1.165 100 L CA 0.000 54.875 54.840 0.058 0.000 0.813 100 L CB 0.000 42.086 42.059 0.045 0.000 0.961 101 T N 1.636 116.211 114.554 0.036 0.000 2.799 101 T HA 0.828 5.178 4.350 -0.000 0.000 0.286 101 T C -0.092 174.625 174.700 0.028 0.000 0.973 101 T CA 0.209 62.324 62.100 0.025 0.000 1.035 101 T CB 1.571 70.448 68.868 0.015 0.000 0.932 101 T HN 0.534 nan 8.240 nan 0.000 0.469 102 A N 2.629 125.464 122.820 0.025 0.000 2.985 102 A HA 0.787 5.107 4.320 -0.000 0.000 0.248 102 A C -1.251 176.344 177.584 0.018 0.000 1.195 102 A CA -0.852 51.202 52.037 0.029 0.000 0.798 102 A CB 0.665 19.690 19.000 0.040 0.000 1.376 102 A HN 0.675 nan 8.150 nan 0.000 0.574 103 D N 0.771 121.184 120.400 0.022 0.000 2.168 103 D HA 0.430 5.070 4.640 -0.000 0.000 0.246 103 D C -0.778 175.534 176.300 0.019 0.000 1.050 103 D CA -0.138 53.869 54.000 0.013 0.000 0.857 103 D CB 1.659 42.464 40.800 0.010 0.000 1.169 103 D HN 0.095 nan 8.370 nan 0.000 0.453 104 V N 3.507 123.425 119.914 0.007 0.000 2.352 104 V HA 0.121 4.241 4.120 -0.000 0.000 0.253 104 V C 1.087 177.205 176.094 0.040 0.000 1.083 104 V CA 0.268 62.580 62.300 0.019 0.000 0.993 104 V CB -0.168 31.639 31.823 -0.027 0.000 1.111 104 V HN 0.518 nan 8.190 nan 0.000 0.490 105 L N 3.707 124.970 121.223 0.067 0.000 2.885 105 L HA 0.255 4.595 4.340 -0.000 0.000 0.263 105 L C 1.619 178.542 176.870 0.088 0.000 1.033 105 L CA 0.061 54.937 54.840 0.059 0.000 1.051 105 L CB 0.289 42.365 42.059 0.027 0.000 1.860 105 L HN 0.385 nan 8.230 nan 0.000 0.544 106 I N -0.531 120.103 120.570 0.106 0.000 3.059 106 I HA -0.164 4.006 4.170 -0.000 0.000 0.270 106 I C 2.228 178.417 176.117 0.120 0.000 1.238 106 I CA 1.411 62.777 61.300 0.109 0.000 1.478 106 I CB -0.888 37.171 38.000 0.099 0.000 1.097 106 I HN 0.283 nan 8.210 nan 0.000 0.455 107 Y N 2.456 122.773 120.300 0.029 0.000 2.220 107 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 107 Y C 2.288 178.202 175.900 0.023 0.000 1.129 107 Y CA 1.595 59.707 58.100 0.021 0.000 1.161 107 Y CB 0.161 38.626 38.460 0.008 0.000 0.997 107 Y HN 0.143 nan 8.280 nan 0.000 0.522 108 D N 0.311 120.840 120.400 0.215 0.000 2.097 108 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 108 D C 2.136 178.469 176.300 0.057 0.000 0.984 108 D CA 1.700 55.782 54.000 0.136 0.000 0.826 108 D CB -0.430 40.431 40.800 0.103 0.000 0.973 108 D HN 0.464 nan 8.370 nan 0.000 0.460 109 I N 0.788 121.393 120.570 0.058 0.000 2.676 109 I HA -0.120 4.050 4.170 -0.000 0.000 0.259 109 I C 0.957 177.104 176.117 0.050 0.000 1.194 109 I CA 0.400 61.737 61.300 0.062 0.000 1.473 109 I CB 0.313 38.375 38.000 0.104 0.000 1.096 109 I HN -0.111 nan 8.210 nan 0.000 0.443 110 E N 1.332 121.532 120.200 -0.001 0.000 2.366 110 E HA -0.051 4.299 4.350 -0.000 0.000 0.266 110 E C -0.283 176.255 176.600 -0.104 0.000 1.051 110 E CA -0.535 55.831 56.400 -0.056 0.000 0.884 110 E CB 0.534 30.159 29.700 -0.126 0.000 1.006 110 E HN 0.093 nan 8.360 nan 0.000 0.417 111 D N 1.543 121.900 120.400 -0.072 0.000 2.389 111 D HA 0.258 4.898 4.640 -0.000 0.000 0.247 111 D C -1.348 174.880 176.300 -0.120 0.000 1.128 111 D CA 0.211 54.170 54.000 -0.068 0.000 0.884 111 D CB 1.069 41.852 40.800 -0.028 0.000 1.194 111 D HN 0.447 nan 8.370 nan 0.000 0.441 112 A N 3.971 126.726 122.820 -0.108 0.000 2.414 112 A HA 0.741 5.061 4.320 -0.000 0.000 0.306 112 A C -0.688 176.867 177.584 -0.048 0.000 1.054 112 A CA -0.647 51.322 52.037 -0.114 0.000 0.724 112 A CB 1.789 20.699 19.000 -0.151 0.000 1.267 112 A HN 0.538 nan 8.150 nan 0.000 0.418 113 M N 0.768 120.351 119.600 -0.029 0.000 2.721 113 M HA 0.431 4.911 4.480 -0.000 0.000 0.271 113 M C -1.778 174.480 176.300 -0.070 0.000 1.259 113 M CA -0.507 54.751 55.300 -0.070 0.000 0.835 113 M CB 2.317 34.845 32.600 -0.121 0.000 1.689 113 M HN 0.877 nan 8.290 nan 0.000 0.470 114 N N 0.888 119.495 118.700 -0.155 0.000 2.621 114 N HA 0.320 5.060 4.740 -0.000 0.000 0.271 114 N C -1.446 173.982 175.510 -0.137 0.000 1.181 114 N CA -0.189 52.811 53.050 -0.084 0.000 0.805 114 N CB 0.831 39.309 38.487 -0.016 0.000 1.351 114 N HN 0.489 nan 8.380 nan 0.000 0.539 115 H N 1.167 120.304 119.070 0.112 0.000 2.490 115 H HA 0.263 4.819 4.556 -0.000 0.000 0.354 115 H C -1.015 174.432 175.328 0.198 0.000 1.365 115 H CA -0.093 56.028 56.048 0.122 0.000 1.413 115 H CB 1.114 30.932 29.762 0.093 0.000 1.631 115 H HN 0.542 nan 8.280 nan 0.000 0.607 116 Y N 0.917 121.314 120.300 0.162 0.000 2.484 116 Y HA 0.149 4.699 4.550 0.000 0.000 0.348 116 Y C -0.573 175.367 175.900 0.067 0.000 1.103 116 Y CA -0.490 57.663 58.100 0.089 0.000 1.317 116 Y CB 0.347 38.842 38.460 0.057 0.000 1.096 116 Y HN 0.568 nan 8.280 nan 0.000 0.568 117 D N 1.536 121.757 120.400 -0.298 0.000 2.360 117 D HA 0.042 4.682 4.640 -0.000 0.000 0.289 117 D C 0.851 176.804 176.300 -0.579 0.000 1.183 117 D CA 0.064 53.858 54.000 -0.342 0.000 1.082 117 D CB 1.366 42.087 40.800 -0.132 0.000 1.146 117 D HN 0.399 nan 8.370 nan 0.000 0.545 118 V N 0.463 120.195 119.914 -0.304 0.000 3.052 118 V HA -0.040 4.080 4.120 -0.000 0.000 0.254 118 V C 1.511 177.516 176.094 -0.148 0.000 1.100 118 V CA 0.750 62.912 62.300 -0.231 0.000 1.112 118 V CB -0.195 31.553 31.823 -0.124 0.000 0.738 118 V HN 0.350 nan 8.190 nan 0.000 0.469 119 R N 1.378 121.810 120.500 -0.113 0.000 2.696 119 R HA 0.267 4.607 4.340 -0.000 0.000 0.218 119 R C -0.138 176.123 176.300 -0.064 0.000 1.202 119 R CA 0.516 56.570 56.100 -0.077 0.000 1.043 119 R CB 0.077 30.352 30.300 -0.040 0.000 1.292 119 R HN 0.358 nan 8.270 nan 0.000 0.521 120 S N -0.882 114.780 115.700 -0.063 0.000 2.571 120 S HA 0.520 4.990 4.470 -0.000 0.000 0.284 120 S C -0.874 173.749 174.600 0.037 0.000 1.128 120 S CA -0.977 57.208 58.200 -0.024 0.000 0.970 120 S CB 2.351 65.497 63.200 -0.089 0.000 1.039 120 S HN 0.583 nan 8.310 nan 0.000 0.485 121 E N 1.356 121.658 120.200 0.169 0.000 2.367 121 E HA 0.531 4.881 4.350 -0.000 0.000 0.273 121 E C -1.675 175.219 176.600 0.491 0.000 0.903 121 E CA -0.742 55.904 56.400 0.411 0.000 0.764 121 E CB 2.575 32.511 29.700 0.394 0.000 1.252 121 E HN 0.896 nan 8.360 nan 0.000 0.446 122 Y N -2.126 118.269 120.300 0.160 0.000 2.519 122 Y HA 0.567 5.117 4.550 -0.000 0.000 0.336 122 Y C -0.649 175.305 175.900 0.090 0.000 1.089 122 Y CA -1.159 56.973 58.100 0.053 0.000 1.025 122 Y CB 1.639 40.094 38.460 -0.008 0.000 1.318 122 Y HN 0.300 nan 8.280 nan 0.000 0.452 123 T N 0.299 114.886 114.554 0.055 0.000 2.840 123 T HA 0.644 4.994 4.350 -0.000 0.000 0.287 123 T C -0.589 174.099 174.700 -0.021 0.000 0.991 123 T CA -0.422 61.676 62.100 -0.003 0.000 0.964 123 T CB 1.135 70.039 68.868 0.060 0.000 0.954 123 T HN 1.008 nan 8.240 nan 0.000 0.438 124 S N 3.218 118.889 115.700 -0.049 0.000 2.638 124 S HA 0.360 4.830 4.470 -0.000 0.000 0.298 124 S C 0.581 175.166 174.600 -0.026 0.000 1.111 124 S CA -1.092 57.091 58.200 -0.029 0.000 1.027 124 S CB 1.248 64.431 63.200 -0.028 0.000 1.064 124 S HN 0.922 nan 8.310 nan 0.000 0.525 125 Q N 1.820 121.612 119.800 -0.013 0.000 2.516 125 Q HA 0.202 4.542 4.340 -0.000 0.000 0.245 125 Q C 0.406 176.398 176.000 -0.014 0.000 0.958 125 Q CA -0.391 55.407 55.803 -0.008 0.000 0.959 125 Q CB -0.532 28.208 28.738 0.003 0.000 1.403 125 Q HN 0.613 nan 8.270 nan 0.000 0.405 126 L N 1.049 122.256 121.223 -0.026 0.000 2.498 126 L HA 0.026 4.366 4.340 -0.000 0.000 0.293 126 L C 0.831 177.685 176.870 -0.028 0.000 1.271 126 L CA 1.291 56.111 54.840 -0.034 0.000 0.831 126 L CB 0.053 42.081 42.059 -0.051 0.000 1.091 126 L HN 0.652 nan 8.230 nan 0.000 0.535 127 G N 3.563 112.344 108.800 -0.032 0.000 2.379 127 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.289 127 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.289 127 G C 0.367 175.253 174.900 -0.023 0.000 0.604 127 G CA 0.026 45.110 45.100 -0.026 0.000 2.090 127 G HN 0.779 nan 8.290 nan 0.000 0.522 128 E N 1.007 121.197 120.200 -0.016 0.000 2.265 128 E HA 0.239 4.589 4.350 -0.000 0.000 0.272 128 E C 0.469 177.063 176.600 -0.010 0.000 1.067 128 E CA -0.238 56.154 56.400 -0.014 0.000 0.900 128 E CB 0.629 30.323 29.700 -0.009 0.000 1.017 128 E HN 0.282 nan 8.360 nan 0.000 0.431 129 S N 4.679 120.372 115.700 -0.012 0.000 3.716 129 S HA 0.040 4.510 4.470 -0.000 0.000 0.254 129 S C 0.454 175.051 174.600 -0.006 0.000 1.209 129 S CA -0.486 57.709 58.200 -0.009 0.000 1.026 129 S CB -0.574 62.619 63.200 -0.011 0.000 1.625 129 S HN 0.539 nan 8.310 nan 0.000 0.500 130 L N 2.604 123.826 121.223 -0.003 0.000 2.437 130 L HA 0.242 4.582 4.340 -0.000 0.000 0.243 130 L C 1.087 177.957 176.870 -0.000 0.000 1.346 130 L CA -0.539 54.301 54.840 -0.001 0.000 1.233 130 L CB -0.985 41.075 42.059 0.002 0.000 1.436 130 L HN 0.723 nan 8.230 nan 0.000 0.416 131 A N 2.510 125.329 122.820 -0.001 0.000 2.524 131 A HA -0.050 4.270 4.320 -0.000 0.000 0.271 131 A C 0.841 178.425 177.584 0.000 0.000 1.097 131 A CA 0.111 52.147 52.037 -0.001 0.000 0.791 131 A CB -0.199 18.799 19.000 -0.002 0.000 1.028 131 A HN 0.720 nan 8.150 nan 0.000 0.518 132 M N 4.150 123.751 119.600 0.002 0.000 3.705 132 M HA 0.173 4.653 4.480 -0.000 0.000 0.191 132 M C 0.909 177.210 176.300 0.002 0.000 1.570 132 M CA -0.028 55.274 55.300 0.002 0.000 1.714 132 M CB -0.571 32.031 32.600 0.004 0.000 1.148 132 M HN 0.762 nan 8.290 nan 0.000 0.547 133 A N 1.499 124.320 122.820 0.001 0.000 2.639 133 A HA 0.341 4.661 4.320 -0.000 0.000 0.295 133 A C 1.408 178.993 177.584 0.001 0.000 1.443 133 A CA 0.424 52.462 52.037 0.001 0.000 1.117 133 A CB -0.422 18.578 19.000 0.000 0.000 1.098 133 A HN 0.875 nan 8.150 nan 0.000 0.552 134 A N 2.394 125.215 122.820 0.002 0.000 2.084 134 A HA -0.042 4.278 4.320 -0.000 0.000 0.221 134 A C 1.653 179.238 177.584 0.002 0.000 1.161 134 A CA 1.985 54.023 52.037 0.002 0.000 0.653 134 A CB -0.533 18.468 19.000 0.002 0.000 0.802 134 A HN 1.281 nan 8.150 nan 0.000 0.457 135 D N -3.493 116.908 120.400 0.001 0.000 4.539 135 D HA -0.313 4.327 4.640 -0.000 0.000 0.229 135 D C 1.499 177.799 176.300 0.001 0.000 0.808 135 D CA 4.244 58.245 54.000 0.001 0.000 1.904 135 D CB -1.531 39.269 40.800 0.001 0.000 1.096 135 D HN 1.783 nan 8.370 nan 0.000 0.404 136 G N 0.516 109.317 108.800 0.001 0.000 2.620 136 G HA2 0.131 4.091 3.960 -0.000 0.000 0.315 136 G HA3 0.131 4.091 3.960 -0.000 0.000 0.315 136 G C 0.404 175.304 174.900 0.001 0.000 1.179 136 G CA 2.330 47.431 45.100 0.001 0.000 0.971 136 G HN 1.753 nan 8.290 nan 0.000 0.544 137 A N -1.484 121.337 122.820 0.001 0.000 2.427 137 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 137 A C -0.370 177.214 177.584 0.000 0.000 1.036 137 A CA 0.545 52.582 52.037 0.001 0.000 0.701 137 A CB 2.108 21.108 19.000 0.000 0.000 1.250 137 A HN 2.011 nan 8.150 nan 0.000 0.412 138 V N 2.905 122.819 119.914 0.000 0.000 3.096 138 V HA 0.637 4.757 4.120 -0.000 0.000 0.319 138 V C 0.043 176.137 176.094 0.000 0.000 1.082 138 V CA -0.604 61.696 62.300 0.000 0.000 1.022 138 V CB 1.465 33.288 31.823 -0.000 0.000 1.103 138 V HN 0.857 nan 8.190 nan 0.000 0.455 139 L N 2.928 124.151 121.223 -0.000 0.000 2.505 139 L HA 0.681 5.021 4.340 -0.000 0.000 0.226 139 L C 0.361 177.231 176.870 -0.001 0.000 1.211 139 L CA 0.488 55.328 54.840 -0.000 0.000 0.828 139 L CB -0.126 41.933 42.059 -0.000 0.000 1.331 139 L HN 0.735 nan 8.230 nan 0.000 0.513 140 A N -0.622 122.198 122.820 -0.001 0.000 2.355 140 A HA 0.576 4.896 4.320 -0.000 0.000 0.324 140 A C -0.623 176.960 177.584 -0.002 0.000 1.117 140 A CA -0.535 51.502 52.037 -0.001 0.000 0.785 140 A CB 1.012 20.011 19.000 -0.001 0.000 1.254 140 A HN 0.626 nan 8.150 nan 0.000 0.453 141 E N 2.209 122.408 120.200 -0.002 0.000 2.406 141 E HA 0.141 4.491 4.350 -0.000 0.000 0.247 141 E C 0.146 176.745 176.600 -0.003 0.000 1.160 141 E CA -0.047 56.352 56.400 -0.003 0.000 0.950 141 E CB -0.995 28.703 29.700 -0.003 0.000 0.993 141 E HN 0.481 nan 8.360 nan 0.000 0.472 142 I N 2.245 122.814 120.570 -0.002 0.000 3.450 142 I HA -0.227 3.943 4.170 -0.000 0.000 0.336 142 I C 1.191 177.306 176.117 -0.004 0.000 1.252 142 I CA 0.590 61.889 61.300 -0.002 0.000 1.427 142 I CB -0.308 37.690 38.000 -0.002 0.000 1.367 142 I HN 0.543 nan 8.210 nan 0.000 0.485 143 A N 5.055 127.873 122.820 -0.004 0.000 2.292 143 A HA 0.095 4.415 4.320 -0.000 0.000 0.209 143 A C 1.439 179.020 177.584 -0.006 0.000 1.209 143 A CA 0.858 52.892 52.037 -0.005 0.000 0.746 143 A CB -0.937 18.061 19.000 -0.004 0.000 0.764 143 A HN 1.019 nan 8.150 nan 0.000 0.492 144 G N 0.076 108.873 108.800 -0.005 0.000 3.444 144 G HA2 0.460 4.420 3.960 -0.000 0.000 0.315 144 G HA3 0.460 4.420 3.960 -0.000 0.000 0.315 144 G C -0.293 174.603 174.900 -0.007 0.000 1.079 144 G CA -0.504 44.593 45.100 -0.006 0.000 1.500 144 G HN 0.319 nan 8.290 nan 0.000 0.518 145 L N 3.477 124.694 121.223 -0.009 0.000 2.499 145 L HA 0.217 4.557 4.340 -0.000 0.000 0.273 145 L C 1.346 178.208 176.870 -0.012 0.000 1.195 145 L CA -0.834 54.000 54.840 -0.011 0.000 0.882 145 L CB 0.224 42.275 42.059 -0.013 0.000 1.133 145 L HN 0.586 nan 8.230 nan 0.000 0.483 146 C N 3.458 122.751 119.300 -0.011 0.000 2.625 146 C HA 0.094 4.554 4.460 -0.000 0.000 0.398 146 C C 1.188 176.168 174.990 -0.016 0.000 1.405 146 C CA -0.608 58.403 59.018 -0.011 0.000 1.398 146 C CB -1.821 25.914 27.740 -0.009 0.000 2.318 146 C HN 0.867 nan 8.230 nan 0.000 0.623 147 N N 0.970 119.660 118.700 -0.018 0.000 2.254 147 N HA 0.013 4.753 4.740 -0.000 0.000 0.190 147 N C 0.680 176.173 175.510 -0.029 0.000 1.107 147 N CA 0.046 53.081 53.050 -0.025 0.000 0.869 147 N CB 0.334 38.806 38.487 -0.025 0.000 0.983 147 N HN 0.756 nan 8.380 nan 0.000 0.487 148 V N 3.543 123.444 119.914 -0.022 0.000 2.484 148 V HA -0.094 4.026 4.120 -0.000 0.000 0.276 148 V C 0.631 176.706 176.094 -0.031 0.000 0.976 148 V CA -0.129 62.157 62.300 -0.022 0.000 1.141 148 V CB -0.774 31.043 31.823 -0.011 0.000 0.975 148 V HN 0.301 nan 8.190 nan 0.000 0.466 149 E N 5.656 125.825 120.200 -0.051 0.000 2.373 149 E HA 0.395 4.745 4.350 -0.000 0.000 0.263 149 E C -0.537 176.009 176.600 -0.091 0.000 1.073 149 E CA -0.584 55.769 56.400 -0.078 0.000 0.894 149 E CB 1.065 30.701 29.700 -0.105 0.000 1.008 149 E HN 0.597 nan 8.360 nan 0.000 0.420 150 S N 2.204 117.843 115.700 -0.102 0.000 2.532 150 S HA 0.449 4.919 4.470 -0.000 0.000 0.299 150 S C -0.621 173.855 174.600 -0.206 0.000 1.105 150 S CA -1.024 57.108 58.200 -0.113 0.000 1.018 150 S CB 1.533 64.714 63.200 -0.031 0.000 1.021 150 S HN 0.400 nan 8.310 nan 0.000 0.483 151 K N 1.092 121.242 120.400 -0.416 0.000 2.372 151 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 151 K C -1.482 175.133 176.600 0.025 0.000 1.055 151 K CA -0.764 55.318 56.287 -0.341 0.000 0.879 151 K CB 1.964 34.154 32.500 -0.518 0.000 1.384 151 K HN 0.711 nan 8.250 nan 0.000 0.465 152 Y N 0.507 120.878 120.300 0.120 0.000 2.409 152 Y HA 0.486 5.036 4.550 -0.000 0.000 0.339 152 Y C -0.897 175.155 175.900 0.253 0.000 1.033 152 Y CA -0.454 57.768 58.100 0.203 0.000 1.094 152 Y CB 1.424 39.928 38.460 0.072 0.000 1.210 152 Y HN 0.454 nan 8.280 nan 0.000 0.456 153 N N 4.489 122.742 118.700 -0.745 0.000 2.431 153 N HA 0.166 4.906 4.740 -0.000 0.000 0.275 153 N C -2.218 172.785 175.510 -0.846 0.000 1.091 153 N CA -0.706 51.731 53.050 -1.022 0.000 0.922 153 N CB 2.405 40.614 38.487 -0.464 0.000 1.666 153 N HN 0.798 nan 8.380 nan 0.000 0.484 154 E N 2.320 122.089 120.200 -0.718 0.000 2.313 154 E HA 0.372 4.722 4.350 -0.000 0.000 0.280 154 E C -1.905 174.628 176.600 -0.112 0.000 0.898 154 E CA -0.321 55.914 56.400 -0.274 0.000 0.803 154 E CB 1.716 31.375 29.700 -0.068 0.000 1.286 154 E HN 0.704 nan 8.360 nan 0.000 0.401 155 N N 2.828 121.475 118.700 -0.089 0.000 3.227 155 N HA 0.234 4.974 4.740 -0.000 0.000 0.241 155 N C -1.448 174.034 175.510 -0.047 0.000 1.480 155 N CA -0.634 52.388 53.050 -0.048 0.000 0.886 155 N CB 0.907 39.366 38.487 -0.046 0.000 1.406 155 N HN 0.315 nan 8.380 nan 0.000 0.514 156 I N 2.115 122.665 120.570 -0.034 0.000 2.664 156 I HA 0.013 4.183 4.170 -0.000 0.000 0.284 156 I C 0.317 176.412 176.117 -0.036 0.000 1.154 156 I CA 0.524 61.804 61.300 -0.034 0.000 1.402 156 I CB -0.778 37.206 38.000 -0.027 0.000 1.395 156 I HN 0.584 nan 8.210 nan 0.000 0.545 157 E N 4.569 124.746 120.200 -0.038 0.000 2.765 157 E HA -0.034 4.316 4.350 -0.000 0.000 0.256 157 E C 0.936 177.523 176.600 -0.022 0.000 0.935 157 E CA 0.112 56.491 56.400 -0.034 0.000 0.954 157 E CB 0.272 29.956 29.700 -0.026 0.000 0.908 157 E HN 0.781 nan 8.360 nan 0.000 0.500 158 G N 4.246 113.033 108.800 -0.022 0.000 2.349 158 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.279 158 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.279 158 G C -0.169 174.733 174.900 0.002 0.000 0.739 158 G CA -0.201 44.894 45.100 -0.008 0.000 1.132 158 G HN 0.247 nan 8.290 nan 0.000 0.306 159 L N 1.713 122.936 121.223 0.000 0.000 2.418 159 L HA 0.680 5.020 4.340 -0.000 0.000 0.265 159 L C 1.047 177.924 176.870 0.012 0.000 1.143 159 L CA 0.581 55.425 54.840 0.008 0.000 0.809 159 L CB 1.381 43.442 42.059 0.003 0.000 1.124 159 L HN 0.563 nan 8.230 nan 0.000 0.456 160 G N -0.510 108.303 108.800 0.020 0.000 4.024 160 G HA2 0.081 4.041 3.960 -0.000 0.000 0.237 160 G HA3 0.081 4.041 3.960 -0.000 0.000 0.237 160 G C -0.330 174.588 174.900 0.029 0.000 3.869 160 G CA -0.458 44.655 45.100 0.022 0.000 0.560 160 G HN 0.608 nan 8.290 nan 0.000 0.230 161 T N 0.471 115.044 114.554 0.032 0.000 2.946 161 T HA 0.523 4.873 4.350 -0.000 0.000 0.311 161 T C 0.648 175.371 174.700 0.038 0.000 1.063 161 T CA 1.061 63.185 62.100 0.040 0.000 1.139 161 T CB 0.652 69.547 68.868 0.045 0.000 0.994 161 T HN 1.508 nan 8.240 nan 0.000 0.547 162 A N 3.834 126.679 122.820 0.042 0.000 2.335 162 A HA 0.586 4.906 4.320 -0.000 0.000 0.304 162 A C 0.099 177.720 177.584 0.061 0.000 1.118 162 A CA -0.667 51.396 52.037 0.044 0.000 0.757 162 A CB 1.577 20.596 19.000 0.032 0.000 1.188 162 A HN 0.809 nan 8.150 nan 0.000 0.460 163 T N 2.305 116.915 114.554 0.095 0.000 2.749 163 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 163 T C -0.793 174.051 174.700 0.241 0.000 0.970 163 T CA -0.156 62.055 62.100 0.184 0.000 0.980 163 T CB 0.114 69.082 68.868 0.167 0.000 0.924 163 T HN 0.582 nan 8.240 nan 0.000 0.456 164 V N 6.940 126.889 119.914 0.059 0.000 2.656 164 V HA 0.518 4.638 4.120 -0.000 0.000 0.307 164 V C 0.327 176.024 176.094 -0.663 0.000 1.051 164 V CA -1.101 61.075 62.300 -0.208 0.000 0.893 164 V CB 1.798 33.556 31.823 -0.109 0.000 0.999 164 V HN 0.920 nan 8.190 nan 0.000 0.426 165 I N 1.985 122.028 120.570 -0.878 0.000 2.720 165 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 165 I C 1.592 177.521 176.117 -0.313 0.000 1.090 165 I CA 0.227 61.054 61.300 -0.788 0.000 1.384 165 I CB 1.202 38.934 38.000 -0.448 0.000 1.420 165 I HN 0.933 nan 8.210 nan 0.000 0.575 166 E N 2.100 122.185 120.200 -0.192 0.000 2.110 166 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 166 E C 1.671 178.221 176.600 -0.084 0.000 0.988 166 E CA 1.977 58.315 56.400 -0.104 0.000 0.804 166 E CB 0.077 29.740 29.700 -0.061 0.000 0.745 166 E HN 0.944 nan 8.360 nan 0.000 0.458 167 T N -1.952 112.554 114.554 -0.081 0.000 2.746 167 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 167 T C 1.978 176.643 174.700 -0.059 0.000 1.039 167 T CA 1.769 63.835 62.100 -0.057 0.000 1.142 167 T CB -0.728 68.113 68.868 -0.044 0.000 0.866 167 T HN 0.011 nan 8.240 nan 0.000 0.444 168 T N 1.365 115.872 114.554 -0.078 0.000 2.904 168 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 168 T C 2.036 176.697 174.700 -0.065 0.000 1.059 168 T CA 1.209 63.269 62.100 -0.068 0.000 1.137 168 T CB -0.356 68.466 68.868 -0.077 0.000 0.879 168 T HN 0.382 nan 8.240 nan 0.000 0.467 169 Q N 1.623 121.376 119.800 -0.079 0.000 2.167 169 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 169 Q C 1.733 177.704 176.000 -0.048 0.000 0.970 169 Q CA 1.676 57.440 55.803 -0.066 0.000 0.855 169 Q CB -0.332 28.361 28.738 -0.076 0.000 0.911 169 Q HN 0.641 nan 8.270 nan 0.000 0.438 170 N N -1.006 117.666 118.700 -0.045 0.000 2.336 170 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 170 N C 1.331 176.824 175.510 -0.029 0.000 1.018 170 N CA 0.516 53.545 53.050 -0.034 0.000 0.878 170 N CB 0.006 38.474 38.487 -0.031 0.000 0.997 170 N HN 0.084 nan 8.380 nan 0.000 0.433 171 K N 0.798 121.179 120.400 -0.031 0.000 2.057 171 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 171 K C -0.199 176.387 176.600 -0.024 0.000 1.050 171 K CA 0.849 57.120 56.287 -0.026 0.000 0.935 171 K CB 0.121 32.605 32.500 -0.027 0.000 0.715 171 K HN 0.101 nan 8.250 nan 0.000 0.439 172 A N -0.327 122.476 122.820 -0.028 0.000 2.311 172 A HA 0.605 4.925 4.320 -0.000 0.000 0.306 172 A C 0.156 177.723 177.584 -0.027 0.000 1.189 172 A CA -0.234 51.788 52.037 -0.025 0.000 0.791 172 A CB 1.615 20.600 19.000 -0.024 0.000 1.172 172 A HN 0.291 nan 8.150 nan 0.000 0.481 173 A N 2.307 125.114 122.820 -0.023 0.000 2.016 173 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 173 A C 1.437 179.007 177.584 -0.023 0.000 1.162 173 A CA 0.958 52.981 52.037 -0.024 0.000 0.662 173 A CB -0.223 18.765 19.000 -0.020 0.000 0.812 173 A HN 0.676 nan 8.150 nan 0.000 0.450 174 L N -0.566 120.645 121.223 -0.020 0.000 2.217 174 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 174 L C 2.492 179.350 176.870 -0.020 0.000 1.107 174 L CA 2.052 56.881 54.840 -0.019 0.000 0.783 174 L CB -2.124 39.925 42.059 -0.016 0.000 0.919 174 L HN 0.420 nan 8.230 nan 0.000 0.442 175 T N -0.717 113.823 114.554 -0.023 0.000 2.929 175 T HA -0.207 4.143 4.350 -0.000 0.000 0.271 175 T C 1.566 176.251 174.700 -0.026 0.000 1.085 175 T CA 1.659 63.745 62.100 -0.025 0.000 1.125 175 T CB 0.028 68.879 68.868 -0.029 0.000 0.874 175 T HN 0.329 nan 8.240 nan 0.000 0.494 176 D N 0.001 120.384 120.400 -0.028 0.000 2.110 176 D HA -0.029 4.611 4.640 -0.000 0.000 0.202 176 D C 2.278 178.564 176.300 -0.023 0.000 0.975 176 D CA 1.097 55.080 54.000 -0.029 0.000 0.839 176 D CB -0.095 40.685 40.800 -0.033 0.000 0.996 176 D HN 0.342 nan 8.370 nan 0.000 0.464 177 Q N -0.346 119.441 119.800 -0.021 0.000 2.167 177 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 177 Q C 2.259 178.248 176.000 -0.017 0.000 0.970 177 Q CA 0.753 56.544 55.803 -0.019 0.000 0.855 177 Q CB -0.098 28.630 28.738 -0.018 0.000 0.911 177 Q HN 0.190 nan 8.270 nan 0.000 0.438 178 V N 0.534 120.438 119.914 -0.017 0.000 2.358 178 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 178 V C 2.142 178.228 176.094 -0.013 0.000 1.047 178 V CA 1.663 63.955 62.300 -0.014 0.000 1.035 178 V CB -1.054 30.761 31.823 -0.013 0.000 0.658 178 V HN 0.433 nan 8.190 nan 0.000 0.452 179 A N -0.095 122.716 122.820 -0.013 0.000 1.865 179 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 179 A C 2.128 179.706 177.584 -0.010 0.000 1.191 179 A CA 1.939 53.969 52.037 -0.010 0.000 0.623 179 A CB -0.680 18.313 19.000 -0.012 0.000 0.826 179 A HN 0.410 nan 8.150 nan 0.000 0.444 180 L N -0.111 121.104 121.223 -0.013 0.000 2.081 180 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 180 L C 2.594 179.454 176.870 -0.016 0.000 1.080 180 L CA 1.991 56.824 54.840 -0.013 0.000 0.754 180 L CB -0.875 41.175 42.059 -0.015 0.000 0.893 180 L HN 0.432 nan 8.230 nan 0.000 0.433 181 G N -2.026 106.763 108.800 -0.018 0.000 2.744 181 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.211 181 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.211 181 G C 1.697 176.584 174.900 -0.021 0.000 1.143 181 G CA 0.409 45.496 45.100 -0.022 0.000 0.788 181 G HN 0.339 nan 8.290 nan 0.000 0.534 182 K N 0.718 121.108 120.400 -0.016 0.000 2.240 182 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 182 K C 2.370 178.964 176.600 -0.011 0.000 1.053 182 K CA 0.811 57.091 56.287 -0.012 0.000 0.973 182 K CB 0.013 32.509 32.500 -0.006 0.000 0.924 182 K HN 0.393 nan 8.250 nan 0.000 0.477 183 E N 1.226 121.422 120.200 -0.007 0.000 2.208 183 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 183 E C 2.114 178.707 176.600 -0.013 0.000 0.988 183 E CA 0.802 57.201 56.400 -0.003 0.000 0.828 183 E CB -0.530 29.173 29.700 0.005 0.000 0.763 183 E HN 0.369 nan 8.360 nan 0.000 0.478 184 I N 1.384 121.940 120.570 -0.024 0.000 2.099 184 I HA -0.293 3.877 4.170 -0.000 0.000 0.239 184 I C 2.091 178.171 176.117 -0.062 0.000 1.066 184 I CA 1.428 62.703 61.300 -0.043 0.000 1.324 184 I CB -0.041 37.928 38.000 -0.051 0.000 1.037 184 I HN 0.077 nan 8.210 nan 0.000 0.401 185 I N 1.758 122.293 120.570 -0.059 0.000 2.208 185 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 185 I C 2.984 179.078 176.117 -0.039 0.000 1.097 185 I CA 1.628 62.890 61.300 -0.063 0.000 1.363 185 I CB -2.206 35.767 38.000 -0.045 0.000 1.051 185 I HN 0.366 nan 8.210 nan 0.000 0.413 186 A N 1.179 123.989 122.820 -0.018 0.000 1.859 186 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 186 A C 2.453 180.042 177.584 0.008 0.000 1.198 186 A CA 2.694 54.733 52.037 0.003 0.000 0.629 186 A CB -0.931 18.076 19.000 0.012 0.000 0.830 186 A HN 0.451 nan 8.150 nan 0.000 0.446 187 A N -1.418 121.400 122.820 -0.002 0.000 2.169 187 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 187 A C 1.894 179.469 177.584 -0.015 0.000 1.153 187 A CA 0.614 52.652 52.037 0.001 0.000 0.756 187 A CB -0.323 18.677 19.000 0.000 0.000 0.813 187 A HN 0.448 nan 8.150 nan 0.000 0.471 188 L N -0.091 121.100 121.223 -0.053 0.000 2.492 188 L HA -0.046 4.294 4.340 -0.000 0.000 0.223 188 L C 2.444 179.293 176.870 -0.035 0.000 1.132 188 L CA 1.531 56.305 54.840 -0.110 0.000 0.850 188 L CB -0.126 41.771 42.059 -0.270 0.000 0.966 188 L HN 0.644 nan 8.230 nan 0.000 0.454 189 T N -5.377 109.175 114.554 -0.003 0.000 3.000 189 T HA 0.012 4.362 4.350 -0.000 0.000 0.248 189 T C 1.737 176.467 174.700 0.051 0.000 1.034 189 T CA -0.160 61.960 62.100 0.034 0.000 1.060 189 T CB 0.100 68.983 68.868 0.024 0.000 0.983 189 T HN 0.058 nan 8.240 nan 0.000 0.482 190 K N 1.413 121.840 120.400 0.045 0.000 2.283 190 K HA 0.197 4.517 4.320 -0.000 0.000 0.202 190 K C 2.457 179.083 176.600 0.044 0.000 1.048 190 K CA 0.873 57.195 56.287 0.058 0.000 0.948 190 K CB -0.293 32.247 32.500 0.068 0.000 0.742 190 K HN 0.462 nan 8.250 nan 0.000 0.458 191 A N 1.962 124.807 122.820 0.042 0.000 1.821 191 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 191 A C 1.975 179.602 177.584 0.071 0.000 1.216 191 A CA 1.409 53.477 52.037 0.052 0.000 0.615 191 A CB -0.649 18.431 19.000 0.134 0.000 0.862 191 A HN 0.197 nan 8.150 nan 0.000 0.450 192 R N -0.057 120.528 120.500 0.141 0.000 2.165 192 R HA -0.239 4.101 4.340 -0.000 0.000 0.254 192 R C 2.295 178.661 176.300 0.109 0.000 1.153 192 R CA 1.662 57.839 56.100 0.130 0.000 0.971 192 R CB -0.819 29.567 30.300 0.144 0.000 0.878 192 R HN 0.556 nan 8.270 nan 0.000 0.449 193 A N 1.457 124.335 122.820 0.098 0.000 1.835 193 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 193 A C 2.256 179.964 177.584 0.206 0.000 1.199 193 A CA 1.644 53.747 52.037 0.110 0.000 0.615 193 A CB -0.902 18.135 19.000 0.062 0.000 0.838 193 A HN 0.415 nan 8.150 nan 0.000 0.444 194 A N -1.285 121.597 122.820 0.105 0.000 2.261 194 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 194 A C 1.657 178.910 177.584 -0.551 0.000 1.223 194 A CA 0.584 52.579 52.037 -0.070 0.000 0.833 194 A CB -0.503 18.410 19.000 -0.144 0.000 0.830 194 A HN 0.468 nan 8.150 nan 0.000 0.483 195 L N -2.163 119.013 121.223 -0.078 0.000 2.500 195 L HA 0.046 4.386 4.340 -0.000 0.000 0.219 195 L C 2.309 179.373 176.870 0.324 0.000 1.057 195 L CA 1.016 55.837 54.840 -0.032 0.000 0.854 195 L CB -0.084 41.967 42.059 -0.013 0.000 1.078 195 L HN 0.315 nan 8.230 nan 0.000 0.480 196 T N -1.512 113.262 114.554 0.365 0.000 2.967 196 T HA 0.131 4.481 4.350 -0.000 0.000 0.238 196 T C 0.527 175.297 174.700 0.117 0.000 1.024 196 T CA 0.356 62.602 62.100 0.244 0.000 1.234 196 T CB 0.319 69.253 68.868 0.110 0.000 0.931 196 T HN -0.079 nan 8.240 nan 0.000 0.417 197 K N 1.254 121.696 120.400 0.069 0.000 2.636 197 K HA 0.417 4.737 4.320 -0.000 0.000 0.286 197 K C -0.950 175.630 176.600 -0.034 0.000 1.100 197 K CA -0.102 55.966 56.287 -0.365 0.000 0.991 197 K CB 1.795 33.939 32.500 -0.594 0.000 1.323 197 K HN 0.144 nan 8.250 nan 0.000 0.478 198 N N 0.189 119.021 118.700 0.219 0.000 2.512 198 N HA 0.268 5.008 4.740 -0.000 0.000 0.184 198 N C -1.706 173.826 175.510 0.036 0.000 1.823 198 N CA -0.159 52.864 53.050 -0.046 0.000 1.376 198 N CB 0.623 39.051 38.487 -0.099 0.000 1.534 198 N HN 0.241 nan 8.380 nan 0.000 0.698 199 Y N 1.316 121.750 120.300 0.225 0.000 2.555 199 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 199 Y C -0.523 175.407 175.900 0.049 0.000 0.984 199 Y CA -1.011 57.172 58.100 0.138 0.000 1.298 199 Y CB 0.828 39.337 38.460 0.083 0.000 1.094 199 Y HN 0.021 nan 8.280 nan 0.000 0.500 200 V N 5.629 125.644 119.914 0.169 0.000 2.811 200 V HA 0.062 4.182 4.120 -0.000 0.000 0.302 200 V C -1.250 174.853 176.094 0.015 0.000 1.063 200 V CA -1.135 61.148 62.300 -0.028 0.000 1.088 200 V CB 1.150 32.906 31.823 -0.112 0.000 0.982 200 V HN 0.484 nan 8.190 nan 0.000 0.485 201 P HA -0.175 nan 4.420 nan 0.000 0.217 201 P C 0.344 177.634 177.300 -0.018 0.000 1.158 201 P CA 1.752 64.829 63.100 -0.038 0.000 0.887 201 P CB 0.034 31.685 31.700 -0.082 0.000 0.792 202 A N -0.539 122.270 122.820 -0.019 0.000 2.401 202 A HA 0.511 4.831 4.320 -0.000 0.000 0.259 202 A C 0.362 177.983 177.584 0.063 0.000 1.103 202 A CA -0.056 51.994 52.037 0.023 0.000 0.789 202 A CB -0.152 18.868 19.000 0.034 0.000 1.035 202 A HN 0.212 nan 8.150 nan 0.000 0.491 203 A N 3.421 126.281 122.820 0.067 0.000 2.515 203 A HA 0.414 4.734 4.320 -0.000 0.000 0.263 203 A C -0.171 177.491 177.584 0.131 0.000 1.096 203 A CA 0.090 52.179 52.037 0.088 0.000 0.769 203 A CB -0.464 18.571 19.000 0.059 0.000 1.040 203 A HN 0.821 nan 8.150 nan 0.000 0.505 204 D N 0.473 120.987 120.400 0.190 0.000 2.384 204 D HA 0.392 5.032 4.640 -0.000 0.000 0.250 204 D C 0.468 176.892 176.300 0.207 0.000 1.029 204 D CA -0.526 53.607 54.000 0.222 0.000 0.990 204 D CB 0.679 41.683 40.800 0.340 0.000 1.175 204 D HN 0.574 nan 8.370 nan 0.000 0.532 205 R N 0.882 121.491 120.500 0.181 0.000 2.489 205 R HA 0.177 4.517 4.340 -0.000 0.000 0.287 205 R C -0.571 175.865 176.300 0.227 0.000 1.053 205 R CA -0.356 55.855 56.100 0.185 0.000 1.036 205 R CB 0.480 30.892 30.300 0.187 0.000 0.966 205 R HN 0.302 nan 8.270 nan 0.000 0.432 206 V N 6.986 127.027 119.914 0.212 0.000 2.485 206 V HA 0.094 4.214 4.120 -0.000 0.000 0.287 206 V C -0.717 175.468 176.094 0.152 0.000 1.022 206 V CA 0.547 62.969 62.300 0.202 0.000 1.067 206 V CB -0.092 31.835 31.823 0.172 0.000 0.967 206 V HN 0.617 nan 8.190 nan 0.000 0.479 207 F N 6.384 126.307 119.950 -0.044 0.000 2.556 207 F HA 0.539 5.066 4.527 -0.000 0.000 0.327 207 F C 0.159 175.934 175.800 -0.041 0.000 1.059 207 F CA -0.550 57.432 58.000 -0.031 0.000 0.953 207 F CB 1.637 40.596 39.000 -0.069 0.000 1.227 207 F HN 0.582 nan 8.300 nan 0.000 0.478 208 Y N 1.412 121.527 120.300 -0.310 0.000 2.993 208 Y HA 0.069 4.619 4.550 -0.000 0.000 0.218 208 Y C 1.444 177.381 175.900 0.063 0.000 0.928 208 Y CA 0.795 58.888 58.100 -0.012 0.000 0.974 208 Y CB -0.595 37.789 38.460 -0.128 0.000 1.080 208 Y HN 0.672 nan 8.280 nan 0.000 0.464 209 C N 1.197 120.479 119.300 -0.030 0.000 2.560 209 C HA 0.236 4.696 4.460 -0.000 0.000 0.334 209 C C -0.186 174.739 174.990 -0.108 0.000 1.404 209 C CA -1.335 57.342 59.018 -0.567 0.000 2.410 209 C CB -0.331 26.900 27.740 -0.848 0.000 2.268 209 C HN 0.644 nan 8.230 nan 0.000 0.673 210 D N 0.647 120.948 120.400 -0.166 0.000 2.382 210 D HA 0.262 4.902 4.640 -0.000 0.000 0.245 210 D C -2.712 173.568 176.300 -0.034 0.000 1.120 210 D CA -1.266 52.699 54.000 -0.059 0.000 0.890 210 D CB -0.341 40.430 40.800 -0.048 0.000 1.201 210 D HN 0.365 nan 8.370 nan 0.000 0.433 211 P HA -0.026 nan 4.420 nan 0.000 0.263 211 P C 0.058 177.322 177.300 -0.061 0.000 1.175 211 P CA 0.105 63.169 63.100 -0.061 0.000 0.761 211 P CB 0.584 32.242 31.700 -0.071 0.000 0.794 212 D N 0.776 121.124 120.400 -0.087 0.000 2.049 212 D HA -0.097 4.543 4.640 -0.000 0.000 0.240 212 D C 1.787 178.012 176.300 -0.125 0.000 0.979 212 D CA 1.262 55.198 54.000 -0.107 0.000 0.915 212 D CB -0.974 39.746 40.800 -0.134 0.000 1.050 212 D HN 0.268 nan 8.370 nan 0.000 0.444 213 S N -1.506 114.084 115.700 -0.184 0.000 2.458 213 S HA 0.055 4.525 4.470 -0.000 0.000 0.223 213 S C -0.308 174.301 174.600 0.015 0.000 1.019 213 S CA 0.231 58.361 58.200 -0.117 0.000 0.937 213 S CB -0.096 63.034 63.200 -0.117 0.000 0.788 213 S HN 0.387 nan 8.310 nan 0.000 0.511 214 Y N -2.157 118.096 120.300 -0.079 0.000 2.741 214 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 214 Y C -0.384 175.456 175.900 -0.101 0.000 1.226 214 Y CA -1.495 56.544 58.100 -0.102 0.000 1.072 214 Y CB 0.296 38.697 38.460 -0.098 0.000 1.331 214 Y HN -0.286 nan 8.280 nan 0.000 0.453 215 S N 1.160 116.851 115.700 -0.015 0.000 2.626 215 S HA 0.473 4.943 4.470 -0.000 0.000 0.303 215 S C 0.024 174.630 174.600 0.011 0.000 1.256 215 S CA 0.526 58.647 58.200 -0.131 0.000 1.069 215 S CB -0.346 62.462 63.200 -0.652 0.000 0.807 215 S HN 0.914 nan 8.310 nan 0.000 0.500 216 A N 3.357 126.240 122.820 0.105 0.000 2.435 216 A HA 0.728 5.048 4.320 -0.000 0.000 0.296 216 A C -0.181 177.514 177.584 0.184 0.000 1.147 216 A CA -0.888 51.211 52.037 0.104 0.000 0.775 216 A CB 0.639 19.628 19.000 -0.018 0.000 1.340 216 A HN 0.804 nan 8.150 nan 0.000 0.427 217 I N 1.009 121.630 120.570 0.085 0.000 2.648 217 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 217 I C 0.008 176.049 176.117 -0.127 0.000 1.153 217 I CA -0.390 60.898 61.300 -0.021 0.000 1.426 217 I CB 0.345 38.330 38.000 -0.025 0.000 1.381 217 I HN 0.588 nan 8.210 nan 0.000 0.571 218 L N 8.343 129.379 121.223 -0.311 0.000 2.462 218 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 218 L C -0.034 176.601 176.870 -0.392 0.000 1.166 218 L CA 0.200 54.719 54.840 -0.535 0.000 0.880 218 L CB 0.369 42.011 42.059 -0.695 0.000 1.142 218 L HN 0.814 nan 8.230 nan 0.000 0.473 219 A N 4.777 127.353 122.820 -0.407 0.000 2.386 219 A HA 0.819 5.139 4.320 -0.000 0.000 0.308 219 A C -0.419 177.218 177.584 0.088 0.000 1.128 219 A CA -0.331 51.692 52.037 -0.022 0.000 0.789 219 A CB 1.315 20.414 19.000 0.165 0.000 1.325 219 A HN 0.929 nan 8.150 nan 0.000 0.437 220 A N 0.465 123.325 122.820 0.067 0.000 2.401 220 A HA 0.587 4.907 4.320 -0.000 0.000 0.259 220 A C -0.493 177.162 177.584 0.117 0.000 1.103 220 A CA -0.084 51.998 52.037 0.075 0.000 0.789 220 A CB -0.385 18.632 19.000 0.028 0.000 1.035 220 A HN 0.754 nan 8.150 nan 0.000 0.491 221 L N 3.251 124.546 121.223 0.122 0.000 2.322 221 L HA 0.324 4.664 4.340 -0.000 0.000 0.279 221 L C 1.622 178.532 176.870 0.066 0.000 1.036 221 L CA -0.498 54.399 54.840 0.096 0.000 0.807 221 L CB 1.024 43.152 42.059 0.115 0.000 1.226 221 L HN 0.877 nan 8.230 nan 0.000 0.433 222 M N 1.719 121.350 119.600 0.051 0.000 2.065 222 M HA 0.040 4.520 4.480 -0.000 0.000 0.259 222 M C -1.270 175.058 176.300 0.046 0.000 1.069 222 M CA 1.566 56.890 55.300 0.040 0.000 1.110 222 M CB -1.198 31.419 32.600 0.027 0.000 1.328 222 M HN 0.468 nan 8.290 nan 0.000 0.405 223 P HA 0.179 nan 4.420 nan 0.000 0.274 223 P C 0.202 177.538 177.300 0.061 0.000 1.246 223 P CA -0.243 62.896 63.100 0.065 0.000 0.795 223 P CB 0.218 31.973 31.700 0.092 0.000 1.006 224 N N -0.274 118.458 118.700 0.053 0.000 2.069 224 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 224 N C 0.776 176.322 175.510 0.059 0.000 1.031 224 N CA 1.210 54.289 53.050 0.048 0.000 0.852 224 N CB -0.822 37.689 38.487 0.040 0.000 1.018 224 N HN 0.502 nan 8.380 nan 0.000 0.423 225 A N 0.200 123.059 122.820 0.065 0.000 2.252 225 A HA 0.721 5.041 4.320 -0.000 0.000 0.305 225 A C -0.106 177.532 177.584 0.090 0.000 1.097 225 A CA -0.343 51.741 52.037 0.079 0.000 0.849 225 A CB 0.491 19.532 19.000 0.068 0.000 1.142 225 A HN 0.252 nan 8.150 nan 0.000 0.499 226 A N 0.954 123.841 122.820 0.111 0.000 2.450 226 A HA 0.514 4.834 4.320 -0.000 0.000 0.255 226 A C 0.202 177.817 177.584 0.051 0.000 1.096 226 A CA -0.058 52.043 52.037 0.106 0.000 0.778 226 A CB -0.300 18.793 19.000 0.155 0.000 1.031 226 A HN 0.881 nan 8.150 nan 0.000 0.494 227 N N -0.493 118.229 118.700 0.036 0.000 3.470 227 N HA 0.367 5.107 4.740 -0.000 0.000 0.361 227 N C 0.558 176.073 175.510 0.009 0.000 1.536 227 N CA -0.481 52.582 53.050 0.022 0.000 0.642 227 N CB -0.233 38.338 38.487 0.139 0.000 2.002 227 N HN 0.509 nan 8.380 nan 0.000 0.620 228 Y N 1.052 121.344 120.300 -0.014 0.000 2.332 228 Y HA -0.212 4.338 4.550 -0.000 0.000 0.283 228 Y C 2.067 177.951 175.900 -0.026 0.000 1.186 228 Y CA 1.495 59.585 58.100 -0.016 0.000 1.266 228 Y CB -0.690 37.761 38.460 -0.015 0.000 0.973 228 Y HN 0.505 nan 8.280 nan 0.000 0.548 229 A N 0.116 122.987 122.820 0.085 0.000 2.148 229 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 229 A C 2.454 180.035 177.584 -0.006 0.000 1.161 229 A CA 1.584 53.623 52.037 0.004 0.000 0.662 229 A CB -1.121 17.829 19.000 -0.083 0.000 0.799 229 A HN 0.478 nan 8.150 nan 0.000 0.466 230 A N -0.146 122.669 122.820 -0.008 0.000 1.849 230 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 230 A C 2.152 179.746 177.584 0.016 0.000 1.202 230 A CA 1.697 53.728 52.037 -0.010 0.000 0.629 230 A CB -0.696 18.278 19.000 -0.044 0.000 0.834 230 A HN 0.498 nan 8.150 nan 0.000 0.447 231 L N -0.705 120.533 121.223 0.024 0.000 2.046 231 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 231 L C 2.395 179.299 176.870 0.057 0.000 1.077 231 L CA 2.205 57.073 54.840 0.047 0.000 0.747 231 L CB -0.874 41.230 42.059 0.075 0.000 0.896 231 L HN 0.469 nan 8.230 nan 0.000 0.432 232 I N -0.131 120.473 120.570 0.057 0.000 2.756 232 I HA -0.250 3.920 4.170 -0.000 0.000 0.262 232 I C 1.969 178.106 176.117 0.033 0.000 1.225 232 I CA 0.933 62.258 61.300 0.043 0.000 1.472 232 I CB -0.154 37.866 38.000 0.034 0.000 1.094 232 I HN 0.267 nan 8.210 nan 0.000 0.454 233 D N 1.180 121.599 120.400 0.032 0.000 2.107 233 D HA -0.017 4.623 4.640 -0.000 0.000 0.204 233 D C -0.766 175.576 176.300 0.071 0.000 0.978 233 D CA 1.396 55.413 54.000 0.028 0.000 0.852 233 D CB -1.644 39.160 40.800 0.007 0.000 1.008 233 D HN 0.238 nan 8.370 nan 0.000 0.458 234 P HA -0.060 nan 4.420 nan 0.000 0.239 234 P C 0.969 178.357 177.300 0.147 0.000 1.184 234 P CA 0.888 64.124 63.100 0.227 0.000 0.760 234 P CB 0.034 31.890 31.700 0.260 0.000 0.884 235 E N 0.799 121.054 120.200 0.092 0.000 2.250 235 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 235 E C 1.904 178.539 176.600 0.058 0.000 0.986 235 E CA 0.453 56.893 56.400 0.067 0.000 0.849 235 E CB 0.097 29.828 29.700 0.053 0.000 0.797 235 E HN -0.087 nan 8.360 nan 0.000 0.482 236 K N 0.350 120.782 120.400 0.052 0.000 2.217 236 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 236 K C 1.476 178.110 176.600 0.056 0.000 1.051 236 K CA 1.259 57.569 56.287 0.038 0.000 0.952 236 K CB -0.303 32.206 32.500 0.016 0.000 0.736 236 K HN 0.118 nan 8.250 nan 0.000 0.453 237 G N -0.384 108.473 108.800 0.095 0.000 3.332 237 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.242 237 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.242 237 G C 0.646 175.637 174.900 0.151 0.000 1.276 237 G CA 0.284 45.477 45.100 0.156 0.000 0.988 237 G HN 0.317 nan 8.290 nan 0.000 0.517 238 S N -0.102 115.653 115.700 0.092 0.000 2.559 238 S HA 0.223 4.693 4.470 -0.000 0.000 0.226 238 S C 1.474 176.104 174.600 0.050 0.000 1.000 238 S CA -0.297 57.942 58.200 0.066 0.000 0.948 238 S CB -0.182 63.049 63.200 0.051 0.000 0.870 238 S HN 0.454 nan 8.310 nan 0.000 0.497 239 I N -0.679 119.922 120.570 0.051 0.000 4.139 239 I HA 0.364 4.534 4.170 -0.000 0.000 0.146 239 I C 2.066 178.208 176.117 0.042 0.000 1.406 239 I CA -0.588 60.736 61.300 0.039 0.000 0.971 239 I CB -0.613 37.407 38.000 0.033 0.000 1.710 239 I HN -0.084 nan 8.210 nan 0.000 0.898 240 R N 0.554 121.077 120.500 0.037 0.000 2.301 240 R HA -0.234 4.106 4.340 -0.000 0.000 0.250 240 R C 0.463 176.795 176.300 0.053 0.000 1.102 240 R CA 2.396 58.519 56.100 0.039 0.000 0.933 240 R CB -1.033 29.288 30.300 0.036 0.000 0.955 240 R HN 0.683 nan 8.270 nan 0.000 0.439 241 N N 0.071 118.815 118.700 0.074 0.000 2.467 241 N HA 0.078 4.818 4.740 -0.000 0.000 0.262 241 N C -0.360 175.221 175.510 0.118 0.000 1.234 241 N CA -0.104 53.017 53.050 0.118 0.000 0.952 241 N CB 0.751 39.339 38.487 0.169 0.000 1.158 241 N HN -0.122 nan 8.380 nan 0.000 0.463 242 V N 1.893 121.887 119.914 0.133 0.000 2.811 242 V HA 0.111 4.231 4.120 -0.000 0.000 0.302 242 V C 1.000 177.125 176.094 0.051 0.000 1.063 242 V CA -0.182 62.152 62.300 0.057 0.000 1.088 242 V CB 0.263 32.091 31.823 0.009 0.000 0.982 242 V HN 0.650 nan 8.190 nan 0.000 0.485 243 M N 2.171 121.723 119.600 -0.080 0.000 2.531 243 M HA 0.857 5.337 4.480 -0.000 0.000 0.262 243 M C 0.501 176.509 176.300 -0.487 0.000 1.168 243 M CA 0.073 55.301 55.300 -0.119 0.000 0.926 243 M CB 1.042 33.631 32.600 -0.017 0.000 1.445 243 M HN 0.983 nan 8.290 nan 0.000 0.531 244 G N 1.168 109.768 108.800 -0.334 0.000 2.694 244 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.247 244 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.247 244 G C -1.321 173.222 174.900 -0.594 0.000 0.989 244 G CA -0.544 44.356 45.100 -0.332 0.000 1.252 244 G HN 0.636 nan 8.290 nan 0.000 0.483 245 F N 0.318 120.272 119.950 0.006 0.000 2.507 245 F HA 0.513 5.040 4.527 -0.000 0.000 0.325 245 F C 0.588 176.390 175.800 0.002 0.000 1.116 245 F CA -1.127 56.875 58.000 0.004 0.000 0.930 245 F CB 1.817 40.821 39.000 0.007 0.000 1.146 245 F HN 0.212 nan 8.300 nan 0.000 0.447 246 E N 2.256 122.554 120.200 0.163 0.000 2.168 246 E HA 0.117 4.467 4.350 -0.000 0.000 0.254 246 E C -0.548 176.108 176.600 0.095 0.000 1.228 246 E CA -0.005 56.447 56.400 0.087 0.000 0.956 246 E CB -0.058 29.678 29.700 0.060 0.000 1.031 246 E HN 0.251 nan 8.360 nan 0.000 0.441 247 V N 4.335 124.297 119.914 0.079 0.000 2.485 247 V HA -0.024 4.096 4.120 -0.000 0.000 0.287 247 V C 0.318 176.443 176.094 0.052 0.000 1.022 247 V CA -0.243 62.094 62.300 0.062 0.000 1.067 247 V CB 1.036 32.891 31.823 0.053 0.000 0.967 247 V HN 0.395 nan 8.190 nan 0.000 0.479 248 V N 6.314 126.257 119.914 0.048 0.000 2.406 248 V HA 0.489 4.609 4.120 -0.000 0.000 0.272 248 V C -0.005 176.127 176.094 0.063 0.000 1.043 248 V CA 0.087 62.418 62.300 0.053 0.000 0.915 248 V CB 1.310 33.165 31.823 0.053 0.000 0.988 248 V HN 1.058 nan 8.190 nan 0.000 0.466 249 E N 4.218 124.470 120.200 0.086 0.000 2.343 249 E HA 0.624 4.974 4.350 -0.000 0.000 0.270 249 E C -0.906 175.786 176.600 0.153 0.000 0.895 249 E CA -0.869 55.607 56.400 0.126 0.000 0.767 249 E CB 2.412 32.178 29.700 0.111 0.000 1.248 249 E HN 0.726 nan 8.360 nan 0.000 0.440 250 V N 1.499 121.546 119.914 0.223 0.000 2.775 250 V HA 0.271 4.391 4.120 -0.000 0.000 0.299 250 V C -2.042 174.159 176.094 0.177 0.000 1.062 250 V CA -1.219 61.230 62.300 0.249 0.000 1.063 250 V CB 0.843 32.900 31.823 0.391 0.000 0.994 250 V HN 0.732 nan 8.190 nan 0.000 0.483 251 P HA -0.118 nan 4.420 nan 0.000 0.220 251 P C 0.933 178.174 177.300 -0.097 0.000 1.144 251 P CA 1.810 64.875 63.100 -0.059 0.000 0.800 251 P CB -0.047 31.547 31.700 -0.178 0.000 0.772 252 H N -1.366 117.737 119.070 0.054 0.000 2.307 252 H HA 0.020 4.576 4.556 -0.000 0.000 0.303 252 H C 1.867 177.225 175.328 0.050 0.000 1.073 252 H CA 0.999 57.072 56.048 0.042 0.000 1.338 252 H CB -1.155 28.622 29.762 0.026 0.000 1.389 252 H HN 0.044 nan 8.280 nan 0.000 0.503 253 L N 0.104 121.459 121.223 0.219 0.000 2.291 253 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 253 L C 1.981 178.921 176.870 0.117 0.000 1.120 253 L CA 0.940 55.876 54.840 0.159 0.000 0.799 253 L CB -0.271 41.906 42.059 0.196 0.000 0.925 253 L HN 0.357 nan 8.230 nan 0.000 0.446 254 T N -0.198 114.419 114.554 0.106 0.000 2.770 254 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 254 T C 2.023 176.760 174.700 0.060 0.000 1.039 254 T CA 1.305 63.452 62.100 0.079 0.000 1.142 254 T CB -0.127 68.785 68.868 0.072 0.000 0.868 254 T HN 0.426 nan 8.240 nan 0.000 0.435 255 A N 1.252 124.101 122.820 0.048 0.000 1.968 255 A HA 0.246 4.566 4.320 -0.000 0.000 0.217 255 A C 2.569 180.180 177.584 0.044 0.000 1.169 255 A CA 1.547 53.605 52.037 0.035 0.000 0.638 255 A CB -1.166 17.843 19.000 0.015 0.000 0.812 255 A HN 0.499 nan 8.150 nan 0.000 0.446 256 G N -0.387 108.450 108.800 0.062 0.000 2.408 256 G HA2 0.060 4.020 3.960 -0.000 0.000 0.217 256 G HA3 0.060 4.020 3.960 -0.000 0.000 0.217 256 G C 1.481 176.411 174.900 0.051 0.000 1.150 256 G CA 1.157 46.293 45.100 0.060 0.000 0.776 256 G HN 0.640 nan 8.290 nan 0.000 0.542 257 G N 1.043 109.874 108.800 0.053 0.000 2.408 257 G HA2 0.083 4.043 3.960 -0.000 0.000 0.217 257 G HA3 0.083 4.043 3.960 -0.000 0.000 0.217 257 G C 1.936 176.851 174.900 0.027 0.000 1.150 257 G CA 1.281 46.404 45.100 0.037 0.000 0.776 257 G HN 0.621 nan 8.290 nan 0.000 0.542 258 A N 0.277 123.115 122.820 0.031 0.000 2.216 258 A HA 0.327 4.647 4.320 -0.000 0.000 0.214 258 A C 2.340 179.934 177.584 0.017 0.000 1.160 258 A CA 1.816 53.866 52.037 0.021 0.000 0.725 258 A CB -0.339 18.675 19.000 0.023 0.000 0.784 258 A HN 0.483 nan 8.150 nan 0.000 0.472 259 G N -2.226 106.587 108.800 0.023 0.000 2.742 259 G HA2 0.307 4.267 3.960 -0.000 0.000 0.204 259 G HA3 0.307 4.267 3.960 -0.000 0.000 0.204 259 G C 0.807 175.721 174.900 0.022 0.000 1.126 259 G CA 1.037 46.150 45.100 0.021 0.000 0.829 259 G HN 0.448 nan 8.290 nan 0.000 0.574 260 T N -0.321 114.249 114.554 0.027 0.000 2.768 260 T HA 0.601 4.951 4.350 -0.000 0.000 0.268 260 T C -0.049 174.672 174.700 0.034 0.000 0.969 260 T CA 0.163 62.281 62.100 0.031 0.000 1.008 260 T CB 0.964 69.853 68.868 0.035 0.000 1.371 260 T HN 0.426 nan 8.240 nan 0.000 0.587 261 A N 2.027 124.875 122.820 0.047 0.000 2.545 261 A HA 0.519 4.839 4.320 -0.000 0.000 0.253 261 A C 0.530 178.152 177.584 0.064 0.000 1.074 261 A CA 0.280 52.358 52.037 0.068 0.000 0.760 261 A CB -0.282 18.771 19.000 0.089 0.000 1.005 261 A HN 0.652 nan 8.150 nan 0.000 0.506 262 R N 1.232 121.750 120.500 0.030 0.000 3.270 262 R HA 0.314 4.654 4.340 -0.000 0.000 0.252 262 R C 0.876 177.023 176.300 -0.255 0.000 1.331 262 R CA -0.672 55.373 56.100 -0.091 0.000 1.028 262 R CB -0.204 30.044 30.300 -0.087 0.000 1.450 262 R HN 0.805 nan 8.270 nan 0.000 0.471 263 E N 0.513 120.426 120.200 -0.479 0.000 2.077 263 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 263 E C 0.422 176.928 176.600 -0.156 0.000 0.989 263 E CA 1.301 57.414 56.400 -0.478 0.000 0.800 263 E CB 0.002 29.460 29.700 -0.403 0.000 0.746 263 E HN 0.500 nan 8.360 nan 0.000 0.452 264 G N -0.090 108.636 108.800 -0.124 0.000 2.557 264 G HA2 0.162 4.122 3.960 -0.000 0.000 0.310 264 G HA3 0.162 4.122 3.960 -0.000 0.000 0.310 264 G C 0.236 175.117 174.900 -0.032 0.000 1.328 264 G CA -0.335 44.729 45.100 -0.059 0.000 0.945 264 G HN -0.069 nan 8.290 nan 0.000 0.494 265 T N 1.032 115.585 114.554 -0.002 0.000 2.849 265 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 265 T C 1.440 176.142 174.700 0.003 0.000 1.066 265 T CA 1.924 64.029 62.100 0.010 0.000 1.130 265 T CB -0.393 68.488 68.868 0.021 0.000 0.864 265 T HN 0.736 nan 8.240 nan 0.000 0.481 266 T N -0.453 114.098 114.554 -0.006 0.000 2.771 266 T HA 0.642 4.992 4.350 -0.000 0.000 0.281 266 T C 0.502 175.193 174.700 -0.014 0.000 0.982 266 T CA -0.123 61.972 62.100 -0.008 0.000 0.978 266 T CB 1.230 70.091 68.868 -0.011 0.000 0.930 266 T HN 0.670 nan 8.240 nan 0.000 0.447 267 G N 2.247 111.044 108.800 -0.004 0.000 2.828 267 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.463 267 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.463 267 G C -0.128 174.780 174.900 0.013 0.000 1.394 267 G CA -0.294 44.810 45.100 0.007 0.000 0.862 267 G HN 0.815 nan 8.290 nan 0.000 0.540 268 Q N -0.094 119.731 119.800 0.043 0.000 2.823 268 Q HA 0.192 4.532 4.340 -0.000 0.000 0.426 268 Q C 2.535 178.519 176.000 -0.026 0.000 1.118 268 Q CA 1.091 56.911 55.803 0.029 0.000 0.461 268 Q CB -0.306 28.477 28.738 0.076 0.000 5.137 268 Q HN 0.554 nan 8.270 nan 0.000 0.311 269 K N -0.506 119.880 120.400 -0.023 0.000 2.116 269 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 269 K C 0.282 176.721 176.600 -0.269 0.000 1.052 269 K CA 0.974 57.178 56.287 -0.138 0.000 0.952 269 K CB -0.042 32.408 32.500 -0.082 0.000 0.729 269 K HN 0.302 nan 8.250 nan 0.000 0.446 270 H N -1.411 117.722 119.070 0.104 0.000 2.637 270 H HA 0.313 4.869 4.556 0.000 0.000 0.363 270 H C -1.228 174.191 175.328 0.152 0.000 1.131 270 H CA -0.979 55.170 56.048 0.168 0.000 1.183 270 H CB 1.663 31.658 29.762 0.388 0.000 1.637 270 H HN -0.297 nan 8.280 nan 0.000 0.531 271 V N 4.196 124.144 119.914 0.055 0.000 2.397 271 V HA 0.137 4.257 4.120 -0.000 0.000 0.262 271 V C -0.627 175.280 176.094 -0.311 0.000 1.047 271 V CA 0.466 62.715 62.300 -0.085 0.000 1.003 271 V CB -1.458 30.280 31.823 -0.141 0.000 1.037 271 V HN 0.484 nan 8.190 nan 0.000 0.480 272 F N 4.306 124.283 119.950 0.044 0.000 2.631 272 F HA 0.611 5.138 4.527 -0.000 0.000 0.308 272 F C -2.252 173.559 175.800 0.019 0.000 1.097 272 F CA -2.094 55.924 58.000 0.030 0.000 0.952 272 F CB 2.000 41.018 39.000 0.031 0.000 1.307 272 F HN 0.297 nan 8.300 nan 0.000 0.450 273 P HA 0.421 nan 4.420 nan 0.000 0.272 273 P C -1.062 176.305 177.300 0.112 0.000 1.230 273 P CA -0.441 62.738 63.100 0.131 0.000 0.788 273 P CB 0.567 32.330 31.700 0.106 0.000 0.949 274 A N 1.617 124.475 122.820 0.062 0.000 2.332 274 A HA 0.324 4.644 4.320 -0.000 0.000 0.258 274 A C 0.145 177.747 177.584 0.030 0.000 1.087 274 A CA -0.310 51.752 52.037 0.041 0.000 0.802 274 A CB -0.784 18.223 19.000 0.012 0.000 1.042 274 A HN 0.707 nan 8.150 nan 0.000 0.489 275 N N -0.541 118.173 118.700 0.024 0.000 2.727 275 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 275 N C -0.602 174.913 175.510 0.007 0.000 1.040 275 N CA 1.820 54.880 53.050 0.016 0.000 0.712 275 N CB -1.028 37.468 38.487 0.016 0.000 0.912 275 N HN 0.795 nan 8.380 nan 0.000 0.545 276 K N -1.043 119.353 120.400 -0.007 0.000 2.579 276 K HA 0.575 4.895 4.320 -0.000 0.000 0.284 276 K C -0.332 176.216 176.600 -0.086 0.000 0.990 276 K CA -0.491 55.778 56.287 -0.030 0.000 0.880 276 K CB 1.298 33.794 32.500 -0.007 0.000 1.488 276 K HN 0.116 nan 8.250 nan 0.000 0.425 277 G N 2.527 111.262 108.800 -0.108 0.000 2.494 277 G HA2 0.098 4.058 3.960 -0.000 0.000 0.297 277 G HA3 0.098 4.058 3.960 -0.000 0.000 0.297 277 G C 0.089 174.781 174.900 -0.346 0.000 0.971 277 G CA 0.192 45.190 45.100 -0.169 0.000 1.378 277 G HN 0.674 nan 8.290 nan 0.000 0.456 278 E N 2.333 122.251 120.200 -0.469 0.000 4.092 278 E HA 0.706 5.056 4.350 -0.000 0.000 0.295 278 E C 0.441 176.445 176.600 -0.994 0.000 0.821 278 E CA -0.641 55.132 56.400 -1.045 0.000 1.543 278 E CB 0.940 30.245 29.700 -0.658 0.000 2.143 278 E HN 0.469 nan 8.360 nan 0.000 0.465 279 G N 0.900 109.341 108.800 -0.599 0.000 2.684 279 G HA2 0.374 4.334 3.960 -0.000 0.000 0.289 279 G HA3 0.374 4.334 3.960 -0.000 0.000 0.289 279 G C -1.160 173.850 174.900 0.184 0.000 1.416 279 G CA -0.459 44.474 45.100 -0.279 0.000 1.235 279 G HN 0.464 nan 8.290 nan 0.000 0.576 280 N N -0.237 118.564 118.700 0.169 0.000 3.254 280 N HA 0.536 5.276 4.740 -0.000 0.000 0.344 280 N C 0.273 175.916 175.510 0.222 0.000 1.417 280 N CA -0.106 53.060 53.050 0.193 0.000 0.646 280 N CB -0.125 38.412 38.487 0.083 0.000 1.493 280 N HN 0.794 nan 8.380 nan 0.000 0.547 281 V N -0.989 118.987 119.914 0.103 0.000 2.508 281 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 281 V C 1.096 177.241 176.094 0.084 0.000 1.041 281 V CA -0.367 61.978 62.300 0.076 0.000 1.016 281 V CB -0.273 31.571 31.823 0.035 0.000 0.984 281 V HN 0.957 nan 8.190 nan 0.000 0.478 282 K N 1.467 121.926 120.400 0.098 0.000 3.281 282 K HA -0.246 4.074 4.320 -0.000 0.000 0.308 282 K C -0.056 176.551 176.600 0.012 0.000 1.218 282 K CA 1.552 57.873 56.287 0.058 0.000 0.923 282 K CB -1.964 30.551 32.500 0.025 0.000 1.222 282 K HN 0.925 nan 8.250 nan 0.000 0.440 283 V N -1.137 118.784 119.914 0.012 0.000 3.536 283 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 283 V C -1.264 174.770 176.094 -0.099 0.000 1.591 283 V CA -0.250 62.013 62.300 -0.062 0.000 0.938 283 V CB 1.371 33.134 31.823 -0.099 0.000 1.039 283 V HN 0.442 nan 8.190 nan 0.000 0.483 284 A N 1.365 124.112 122.820 -0.120 0.000 2.303 284 A HA 0.735 5.055 4.320 -0.000 0.000 0.317 284 A C -0.407 177.121 177.584 -0.093 0.000 1.149 284 A CA -0.302 51.634 52.037 -0.167 0.000 0.822 284 A CB 0.971 19.858 19.000 -0.188 0.000 1.131 284 A HN 0.669 nan 8.150 nan 0.000 0.493 285 K N 0.359 120.696 120.400 -0.104 0.000 2.090 285 K HA 0.372 4.692 4.320 -0.000 0.000 0.249 285 K C -1.352 175.226 176.600 -0.036 0.000 0.995 285 K CA -0.445 55.823 56.287 -0.032 0.000 0.914 285 K CB 0.845 33.350 32.500 0.008 0.000 1.057 285 K HN 0.732 nan 8.250 nan 0.000 0.462 286 D N 0.839 121.243 120.400 0.006 0.000 2.498 286 D HA 0.310 4.950 4.640 -0.000 0.000 0.247 286 D C -1.474 174.847 176.300 0.035 0.000 1.070 286 D CA -0.508 53.502 54.000 0.015 0.000 0.842 286 D CB 0.965 41.785 40.800 0.033 0.000 1.361 286 D HN 0.325 nan 8.370 nan 0.000 0.484 287 N N 2.684 121.405 118.700 0.034 0.000 2.623 287 N HA 0.338 5.078 4.740 -0.000 0.000 0.256 287 N C -1.097 174.446 175.510 0.055 0.000 1.045 287 N CA -0.412 52.669 53.050 0.052 0.000 0.863 287 N CB 1.533 40.048 38.487 0.046 0.000 1.182 287 N HN 0.316 nan 8.380 nan 0.000 0.523 288 V N -0.001 119.957 119.914 0.074 0.000 3.001 288 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 288 V C -0.155 176.003 176.094 0.108 0.000 1.099 288 V CA -1.054 61.292 62.300 0.077 0.000 0.989 288 V CB 2.098 33.961 31.823 0.067 0.000 1.040 288 V HN 0.325 nan 8.190 nan 0.000 0.434 289 I N 4.068 124.702 120.570 0.106 0.000 2.428 289 I HA 0.781 4.951 4.170 -0.000 0.000 0.289 289 I C 1.051 177.233 176.117 0.109 0.000 1.019 289 I CA 1.795 63.175 61.300 0.134 0.000 1.351 289 I CB 0.905 38.986 38.000 0.135 0.000 1.412 289 I HN 1.406 nan 8.210 nan 0.000 0.513 290 G N 6.373 115.246 108.800 0.121 0.000 2.493 290 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 290 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 290 G C -0.145 174.835 174.900 0.133 0.000 1.109 290 G CA -0.210 44.942 45.100 0.087 0.000 0.689 290 G HN 0.506 nan 8.290 nan 0.000 0.516 291 L N 2.956 124.255 121.223 0.126 0.000 2.315 291 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 291 L C 0.447 177.417 176.870 0.167 0.000 1.088 291 L CA -0.440 54.468 54.840 0.114 0.000 0.899 291 L CB -0.736 41.361 42.059 0.062 0.000 1.277 291 L HN 0.423 nan 8.230 nan 0.000 0.431 292 F N 2.090 122.093 119.950 0.088 0.000 2.378 292 F HA 0.585 5.112 4.527 -0.000 0.000 0.325 292 F C 0.217 176.087 175.800 0.117 0.000 1.097 292 F CA -1.138 56.923 58.000 0.101 0.000 1.079 292 F CB 0.819 39.876 39.000 0.095 0.000 1.240 292 F HN 0.322 nan 8.300 nan 0.000 0.519 293 M N 4.416 124.080 119.600 0.107 0.000 2.216 293 M HA 0.182 4.662 4.480 -0.000 0.000 0.356 293 M C -0.778 175.559 176.300 0.061 0.000 1.205 293 M CA 0.010 55.316 55.300 0.011 0.000 1.122 293 M CB 0.734 33.382 32.600 0.078 0.000 1.571 293 M HN 1.125 nan 8.290 nan 0.000 0.464 294 H N 3.648 122.637 119.070 -0.134 0.000 5.120 294 H HA 0.367 4.923 4.556 -0.000 0.000 0.090 294 H C -0.620 174.692 175.328 -0.028 0.000 1.292 294 H CA -0.431 55.581 56.048 -0.059 0.000 0.528 294 H CB 1.067 30.738 29.762 -0.152 0.000 1.593 294 H HN 0.578 nan 8.280 nan 0.000 0.138 295 R N 1.543 121.766 120.500 -0.462 0.000 2.254 295 R HA 0.267 4.607 4.340 -0.000 0.000 0.318 295 R C -0.281 175.952 176.300 -0.111 0.000 1.031 295 R CA -0.040 55.879 56.100 -0.301 0.000 0.905 295 R CB 1.425 31.545 30.300 -0.301 0.000 1.050 295 R HN 0.250 nan 8.270 nan 0.000 0.456 296 S N 1.093 116.750 115.700 -0.072 0.000 2.598 296 S HA 0.393 4.863 4.470 -0.000 0.000 0.256 296 S C -0.094 174.492 174.600 -0.023 0.000 1.350 296 S CA -0.271 57.913 58.200 -0.027 0.000 0.984 296 S CB 0.681 63.881 63.200 -0.001 0.000 0.930 296 S HN 0.692 nan 8.310 nan 0.000 0.577 297 A N 0.679 123.500 122.820 0.002 0.000 2.301 297 A HA 0.557 4.877 4.320 -0.000 0.000 0.312 297 A C -0.359 177.214 177.584 -0.020 0.000 1.182 297 A CA -0.644 51.382 52.037 -0.018 0.000 0.826 297 A CB 0.366 19.366 19.000 -0.001 0.000 1.134 297 A HN 0.620 nan 8.150 nan 0.000 0.501 298 V N 2.557 122.374 119.914 -0.161 0.000 2.611 298 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 298 V C 1.092 176.673 176.094 -0.854 0.000 1.118 298 V CA -0.085 61.964 62.300 -0.419 0.000 1.334 298 V CB 0.187 31.868 31.823 -0.235 0.000 1.555 298 V HN 1.068 nan 8.190 nan 0.000 0.594 299 G N 1.818 110.155 108.800 -0.772 0.000 2.635 299 G HA2 0.220 4.180 3.960 -0.000 0.000 0.289 299 G HA3 0.220 4.180 3.960 -0.000 0.000 0.289 299 G C 0.588 175.089 174.900 -0.664 0.000 0.705 299 G CA 0.502 45.305 45.100 -0.495 0.000 2.034 299 G HN 0.649 nan 8.290 nan 0.000 0.519 300 T N -0.550 113.683 114.554 -0.534 0.000 3.253 300 T HA 0.396 4.746 4.350 -0.000 0.000 0.391 300 T C 0.863 175.504 174.700 -0.098 0.000 1.527 300 T CA -0.261 61.651 62.100 -0.314 0.000 1.268 300 T CB 1.077 69.782 68.868 -0.272 0.000 1.126 300 T HN 0.611 nan 8.240 nan 0.000 0.620 301 V N -0.352 119.540 119.914 -0.037 0.000 3.548 301 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 301 V C 2.063 178.149 176.094 -0.014 0.000 1.446 301 V CA 0.045 62.333 62.300 -0.020 0.000 1.023 301 V CB -0.152 31.702 31.823 0.052 0.000 0.820 301 V HN 0.613 nan 8.190 nan 0.000 0.438 302 K N 1.051 121.441 120.400 -0.017 0.000 2.005 302 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 302 K C 2.128 178.718 176.600 -0.017 0.000 1.044 302 K CA 1.471 57.749 56.287 -0.016 0.000 0.942 302 K CB -0.713 31.775 32.500 -0.021 0.000 0.727 302 K HN 0.341 nan 8.250 nan 0.000 0.439 303 L N 1.944 123.149 121.223 -0.031 0.000 2.013 303 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 303 L C 2.459 179.315 176.870 -0.025 0.000 1.073 303 L CA 1.927 56.738 54.840 -0.048 0.000 0.753 303 L CB -0.224 41.797 42.059 -0.063 0.000 0.890 303 L HN 0.241 nan 8.230 nan 0.000 0.432 304 R N -1.541 118.964 120.500 0.008 0.000 2.087 304 R HA 0.208 4.548 4.340 -0.000 0.000 0.213 304 R C 0.005 176.378 176.300 0.122 0.000 1.137 304 R CA 0.460 56.598 56.100 0.062 0.000 1.022 304 R CB -0.412 29.916 30.300 0.045 0.000 0.920 304 R HN 0.223 nan 8.270 nan 0.000 0.451 305 D N 0.617 121.061 120.400 0.074 0.000 2.175 305 D HA 0.452 5.092 4.640 -0.000 0.000 0.248 305 D C -1.289 175.047 176.300 0.060 0.000 1.047 305 D CA -0.267 53.778 54.000 0.075 0.000 0.883 305 D CB 1.874 42.699 40.800 0.042 0.000 1.180 305 D HN -0.101 nan 8.370 nan 0.000 0.438 306 L N 1.468 122.738 121.223 0.078 0.000 2.949 306 L HA 0.552 4.892 4.340 -0.000 0.000 0.258 306 L C -1.573 175.357 176.870 0.100 0.000 0.941 306 L CA -0.529 54.383 54.840 0.121 0.000 1.053 306 L CB 0.939 43.127 42.059 0.215 0.000 1.550 306 L HN 0.461 nan 8.230 nan 0.000 0.493 307 A N 5.672 128.437 122.820 -0.091 0.000 2.354 307 A HA 0.807 5.127 4.320 -0.000 0.000 0.269 307 A C -0.740 176.794 177.584 -0.084 0.000 1.109 307 A CA -0.330 51.577 52.037 -0.216 0.000 0.800 307 A CB 0.501 19.084 19.000 -0.696 0.000 1.045 307 A HN 1.152 nan 8.150 nan 0.000 0.489 308 L N 0.039 121.202 121.223 -0.100 0.000 2.434 308 L HA 0.969 5.309 4.340 -0.000 0.000 0.260 308 L C -0.862 176.007 176.870 -0.001 0.000 0.983 308 L CA -0.729 54.089 54.840 -0.036 0.000 0.820 308 L CB 0.951 42.953 42.059 -0.094 0.000 1.361 308 L HN 0.999 nan 8.230 nan 0.000 0.410 309 E N 1.568 121.792 120.200 0.040 0.000 2.451 309 E HA 0.301 4.651 4.350 -0.000 0.000 0.295 309 E C -0.532 176.103 176.600 0.058 0.000 0.966 309 E CA -0.819 55.611 56.400 0.050 0.000 0.808 309 E CB 2.016 31.761 29.700 0.075 0.000 1.242 309 E HN 0.621 nan 8.360 nan 0.000 0.412 310 R N 2.278 122.822 120.500 0.074 0.000 2.073 310 R HA 0.124 4.464 4.340 -0.000 0.000 0.229 310 R C -0.005 176.307 176.300 0.019 0.000 1.120 310 R CA 1.980 58.122 56.100 0.071 0.000 0.967 310 R CB -0.074 30.317 30.300 0.151 0.000 0.862 310 R HN 0.667 nan 8.270 nan 0.000 0.436 311 A N 0.108 122.943 122.820 0.025 0.000 2.515 311 A HA 0.483 4.803 4.320 -0.000 0.000 0.299 311 A C -1.084 176.504 177.584 0.007 0.000 1.179 311 A CA -0.756 51.286 52.037 0.009 0.000 0.656 311 A CB 0.608 19.609 19.000 0.002 0.000 1.306 311 A HN 0.382 nan 8.150 nan 0.000 0.459 312 R N 0.479 120.973 120.500 -0.011 0.000 2.905 312 R HA 0.277 4.617 4.340 -0.000 0.000 0.273 312 R C 0.495 176.787 176.300 -0.012 0.000 1.033 312 R CA -0.148 55.935 56.100 -0.028 0.000 1.182 312 R CB 0.291 30.565 30.300 -0.043 0.000 1.097 312 R HN 0.736 nan 8.270 nan 0.000 0.504 313 R N 0.972 121.461 120.500 -0.019 0.000 2.486 313 R HA -0.098 4.242 4.340 -0.000 0.000 0.304 313 R C -0.717 175.591 176.300 0.012 0.000 0.913 313 R CA 0.747 56.844 56.100 -0.005 0.000 1.124 313 R CB -0.016 30.279 30.300 -0.008 0.000 0.891 313 R HN 0.729 nan 8.270 nan 0.000 0.410 314 A N 5.200 128.036 122.820 0.025 0.000 2.476 314 A HA 0.014 4.334 4.320 -0.000 0.000 0.275 314 A C -0.010 177.620 177.584 0.077 0.000 1.133 314 A CA -0.143 51.924 52.037 0.050 0.000 0.797 314 A CB -0.439 18.591 19.000 0.051 0.000 1.081 314 A HN 0.901 nan 8.150 nan 0.000 0.510 315 N N 1.795 120.540 118.700 0.076 0.000 2.482 315 N HA 0.363 5.103 4.740 -0.000 0.000 0.242 315 N C -1.016 174.575 175.510 0.134 0.000 1.100 315 N CA -0.313 52.785 53.050 0.080 0.000 0.946 315 N CB 0.413 38.921 38.487 0.034 0.000 1.227 315 N HN 0.418 nan 8.380 nan 0.000 0.508 316 F N 2.192 122.145 119.950 0.005 0.000 2.308 316 F HA 0.251 4.778 4.527 -0.000 0.000 0.370 316 F C -0.029 175.779 175.800 0.012 0.000 1.100 316 F CA -0.837 57.168 58.000 0.008 0.000 1.108 316 F CB 1.022 40.027 39.000 0.009 0.000 1.293 316 F HN 0.497 nan 8.300 nan 0.000 0.478 317 Q N 5.116 124.674 119.800 -0.403 0.000 2.349 317 Q HA 0.589 4.929 4.340 -0.000 0.000 0.254 317 Q C -1.006 174.656 176.000 -0.564 0.000 0.980 317 Q CA -0.610 54.991 55.803 -0.337 0.000 0.924 317 Q CB 1.008 29.633 28.738 -0.188 0.000 1.209 317 Q HN 0.781 nan 8.270 nan 0.000 0.445 318 A N 4.237 126.821 122.820 -0.394 0.000 2.249 318 A HA 0.248 4.568 4.320 -0.000 0.000 0.314 318 A C -0.242 177.288 177.584 -0.090 0.000 1.290 318 A CA -0.641 51.231 52.037 -0.276 0.000 0.893 318 A CB 0.561 19.535 19.000 -0.044 0.000 1.165 318 A HN 0.828 nan 8.150 nan 0.000 0.530 319 D N 1.549 121.907 120.400 -0.071 0.000 2.340 319 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 319 D C 0.160 176.496 176.300 0.060 0.000 1.039 319 D CA 0.918 54.922 54.000 0.007 0.000 0.866 319 D CB 0.403 41.204 40.800 0.003 0.000 0.913 319 D HN 0.709 nan 8.370 nan 0.000 0.523 320 Q N 0.689 120.513 119.800 0.040 0.000 2.901 320 Q HA 0.374 4.714 4.340 -0.000 0.000 0.265 320 Q C -0.615 175.426 176.000 0.068 0.000 1.263 320 Q CA -0.116 55.718 55.803 0.052 0.000 1.088 320 Q CB 0.617 29.376 28.738 0.035 0.000 1.339 320 Q HN 0.091 nan 8.270 nan 0.000 0.546 321 I N -0.238 120.392 120.570 0.101 0.000 2.785 321 I HA 0.151 4.321 4.170 -0.000 0.000 0.302 321 I C 0.865 177.075 176.117 0.155 0.000 1.069 321 I CA -0.617 60.742 61.300 0.098 0.000 1.045 321 I CB 1.483 39.532 38.000 0.083 0.000 1.236 321 I HN 0.239 nan 8.210 nan 0.000 0.429 322 I N 3.531 124.171 120.570 0.117 0.000 2.300 322 I HA -0.282 3.888 4.170 -0.000 0.000 0.252 322 I C 1.898 178.163 176.117 0.247 0.000 1.119 322 I CA 2.273 63.669 61.300 0.160 0.000 1.384 322 I CB 0.038 38.089 38.000 0.085 0.000 1.062 322 I HN 0.728 nan 8.210 nan 0.000 0.426 323 A N -1.615 121.292 122.820 0.146 0.000 2.229 323 A HA 0.134 4.455 4.320 -0.000 0.000 0.211 323 A C 2.004 179.609 177.584 0.035 0.000 1.193 323 A CA 0.099 52.175 52.037 0.065 0.000 0.879 323 A CB -0.128 18.878 19.000 0.010 0.000 0.911 323 A HN 0.220 nan 8.150 nan 0.000 0.492 324 K N -0.569 119.892 120.400 0.101 0.000 2.243 324 K HA 0.012 4.332 4.320 -0.000 0.000 0.201 324 K C 1.583 178.245 176.600 0.103 0.000 1.051 324 K CA 1.398 57.743 56.287 0.096 0.000 0.970 324 K CB -0.468 32.094 32.500 0.104 0.000 0.755 324 K HN 0.758 nan 8.250 nan 0.000 0.465 325 Y N -1.223 119.091 120.300 0.023 0.000 2.220 325 Y HA 0.087 4.637 4.550 -0.000 0.000 0.291 325 Y C 1.921 177.831 175.900 0.017 0.000 1.129 325 Y CA 0.909 59.019 58.100 0.016 0.000 1.161 325 Y CB -0.833 37.633 38.460 0.010 0.000 0.997 325 Y HN -0.075 nan 8.280 nan 0.000 0.522 326 A N 1.100 123.337 122.820 -0.973 0.000 1.929 326 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 326 A C 2.224 179.633 177.584 -0.293 0.000 1.176 326 A CA 1.735 53.317 52.037 -0.757 0.000 0.628 326 A CB -0.781 17.713 19.000 -0.843 0.000 0.816 326 A HN 0.597 nan 8.150 nan 0.000 0.444 327 M N -1.656 117.830 119.600 -0.189 0.000 2.319 327 M HA 0.100 4.580 4.480 -0.000 0.000 0.265 327 M C 1.677 177.965 176.300 -0.021 0.000 1.068 327 M CA 1.112 56.377 55.300 -0.059 0.000 1.118 327 M CB -0.030 32.579 32.600 0.016 0.000 1.395 327 M HN 0.633 nan 8.290 nan 0.000 0.435 328 G N -0.666 108.123 108.800 -0.019 0.000 2.205 328 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 328 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 328 G C 0.189 175.101 174.900 0.020 0.000 0.980 328 G CA 0.031 45.130 45.100 -0.001 0.000 0.632 328 G HN 0.550 nan 8.290 nan 0.000 0.533 329 H N 1.726 120.777 119.070 -0.031 0.000 3.094 329 H HA 0.353 4.909 4.556 0.000 0.000 0.320 329 H C 1.175 176.494 175.328 -0.014 0.000 1.000 329 H CA 1.548 57.583 56.048 -0.022 0.000 1.413 329 H CB 0.535 30.285 29.762 -0.021 0.000 1.405 329 H HN 0.464 nan 8.280 nan 0.000 0.586 330 G N 1.676 110.523 108.800 0.078 0.000 2.425 330 G HA2 0.398 4.358 3.960 -0.000 0.000 0.302 330 G HA3 0.398 4.358 3.960 -0.000 0.000 0.302 330 G C 0.336 175.302 174.900 0.111 0.000 1.159 330 G CA -0.137 44.997 45.100 0.056 0.000 0.865 330 G HN 0.662 nan 8.290 nan 0.000 0.515 331 G N 0.466 109.293 108.800 0.045 0.000 4.873 331 G HA2 0.379 4.339 3.960 -0.000 0.000 0.314 331 G HA3 0.379 4.339 3.960 -0.000 0.000 0.314 331 G C -0.126 174.787 174.900 0.021 0.000 1.426 331 G CA -0.431 44.699 45.100 0.049 0.000 1.136 331 G HN 0.537 nan 8.290 nan 0.000 0.589 332 L N 1.190 122.421 121.223 0.014 0.000 2.600 332 L HA 0.355 4.695 4.340 -0.000 0.000 0.278 332 L C 0.691 177.587 176.870 0.044 0.000 1.139 332 L CA -0.176 54.668 54.840 0.006 0.000 0.933 332 L CB -0.074 41.982 42.059 -0.004 0.000 1.266 332 L HN 0.281 nan 8.230 nan 0.000 0.471 333 R N 6.605 127.153 120.500 0.079 0.000 2.239 333 R HA 0.455 4.795 4.340 -0.000 0.000 0.332 333 R C -2.420 173.933 176.300 0.089 0.000 0.988 333 R CA -1.894 54.262 56.100 0.093 0.000 0.859 333 R CB 0.934 31.309 30.300 0.125 0.000 1.148 333 R HN 0.381 nan 8.270 nan 0.000 0.482 334 P HA -0.039 nan 4.420 nan 0.000 0.258 334 P C -1.264 176.060 177.300 0.040 0.000 1.214 334 P CA 0.532 63.659 63.100 0.045 0.000 0.872 334 P CB 0.435 32.153 31.700 0.031 0.000 0.890 335 E N 2.420 122.646 120.200 0.043 0.000 2.102 335 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 335 E C -0.007 176.599 176.600 0.011 0.000 0.894 335 E CA -0.912 55.501 56.400 0.022 0.000 0.746 335 E CB 1.149 30.859 29.700 0.017 0.000 1.129 335 E HN 0.298 nan 8.360 nan 0.000 0.416 336 A N 3.406 126.225 122.820 -0.000 0.000 2.901 336 A HA 0.220 4.540 4.320 -0.000 0.000 0.289 336 A C 0.673 178.247 177.584 -0.017 0.000 1.779 336 A CA 0.145 52.177 52.037 -0.009 0.000 1.352 336 A CB -0.627 18.363 19.000 -0.017 0.000 1.008 336 A HN 0.635 nan 8.150 nan 0.000 0.596 337 A N 2.150 124.968 122.820 -0.004 0.000 2.425 337 A HA 0.580 4.900 4.320 -0.000 0.000 0.242 337 A C 1.575 179.158 177.584 -0.001 0.000 1.077 337 A CA 0.681 52.720 52.037 0.003 0.000 0.781 337 A CB -0.373 18.639 19.000 0.020 0.000 1.020 337 A HN 2.681 nan 8.150 nan 0.000 0.494 338 G N 0.221 109.026 108.800 0.008 0.000 2.556 338 G HA2 0.321 4.281 3.960 -0.000 0.000 0.283 338 G HA3 0.321 4.281 3.960 -0.000 0.000 0.283 338 G C 0.519 175.380 174.900 -0.064 0.000 1.177 338 G CA 1.630 46.726 45.100 -0.007 0.000 0.978 338 G HN 2.852 nan 8.290 nan 0.000 0.554 339 A N -3.559 119.202 122.820 -0.100 0.000 4.774 339 A HA 0.874 5.194 4.320 -0.000 0.000 0.225 339 A C -0.480 176.984 177.584 -0.200 0.000 0.934 339 A CA 1.092 53.035 52.037 -0.156 0.000 0.596 339 A CB 0.239 19.108 19.000 -0.219 0.000 1.899 339 A HN 2.622 nan 8.150 nan 0.000 0.946 340 V N -0.187 119.543 119.914 -0.307 0.000 2.839 340 V HA 0.569 4.689 4.120 -0.000 0.000 0.284 340 V C -1.927 173.894 176.094 -0.456 0.000 1.397 340 V CA 0.192 62.304 62.300 -0.313 0.000 0.938 340 V CB 1.109 32.831 31.823 -0.170 0.000 1.112 340 V HN 2.050 nan 8.190 nan 0.000 0.443 341 V N 5.515 125.112 119.914 -0.527 0.000 3.204 341 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 341 V C -0.822 175.010 176.094 -0.436 0.000 1.328 341 V CA -0.887 61.054 62.300 -0.598 0.000 1.035 341 V CB 1.856 33.482 31.823 -0.329 0.000 1.095 341 V HN 0.882 nan 8.190 nan 0.000 0.442 342 F N 0.369 120.354 119.950 0.059 0.000 2.458 342 F HA 0.837 5.364 4.527 0.000 0.000 0.330 342 F C 0.826 176.668 175.800 0.071 0.000 1.082 342 F CA -0.833 57.197 58.000 0.050 0.000 0.995 342 F CB 1.269 40.261 39.000 -0.013 0.000 1.170 342 F HN 0.315 nan 8.300 nan 0.000 0.478 343 K N 0.524 121.055 120.400 0.218 0.000 2.262 343 K HA 0.282 4.602 4.320 -0.000 0.000 0.200 343 K C -0.397 176.235 176.600 0.053 0.000 1.058 343 K CA 0.501 56.855 56.287 0.111 0.000 0.974 343 K CB 0.454 32.971 32.500 0.028 0.000 0.910 343 K HN 0.424 nan 8.250 nan 0.000 0.484 344 V N 2.353 122.275 119.914 0.013 0.000 2.448 344 V HA 0.234 4.354 4.120 -0.000 0.000 0.295 344 V C -0.234 175.812 176.094 -0.080 0.000 1.025 344 V CA -1.029 61.216 62.300 -0.091 0.000 0.859 344 V CB 1.624 33.294 31.823 -0.255 0.000 0.988 344 V HN 0.121 nan 8.190 nan 0.000 0.431 345 E N 0.000 120.111 120.200 -0.148 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.192 56.400 -0.346 0.000 0.976 345 E CB 0.000 29.448 29.700 -0.420 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440