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 3h80_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGMTET FAFQAEINQL MSLIINTFYS NKEIFLRELI SNASDACDKI DATA SEQUENCE RYQSLTDPSV LGESPRLCIR VVPDKENKTL TVEDNGIGMT KADLVNNLGT DATA SEQUENCE IARSGTKAFM EALEAGGDMS MIGQFGVGFY SAYLVADRVT VTSKNNSDES DATA SEQUENCE YVWESSAGGT FTITSTPESD MKRGTRITLH LKEDQMEYLE PRRLKELIKK DATA SEQUENCE HSEFIGYDIE LMVE 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.582 175.510 0.120 0.000 1.280 -5 N CA 0.000 53.108 53.050 0.097 0.000 0.885 -5 N CB 0.000 38.498 38.487 0.018 0.000 1.341 -4 L N 0.546 121.802 121.223 0.055 0.000 2.263 -4 L HA 0.137 4.486 4.340 0.014 0.000 0.216 -4 L C 0.887 177.634 176.870 -0.204 0.000 1.111 -4 L CA 1.760 56.541 54.840 -0.099 0.000 0.773 -4 L CB -0.914 41.027 42.059 -0.197 0.000 0.906 -4 L HN 0.413 nan 8.230 nan 0.000 0.439 -3 Y N -1.581 118.776 120.300 0.095 0.000 2.466 -3 Y HA 0.199 4.757 4.550 0.013 0.000 0.272 -3 Y C 0.841 176.813 175.900 0.119 0.000 1.169 -3 Y CA -0.733 57.417 58.100 0.083 0.000 1.285 -3 Y CB -0.217 38.278 38.460 0.059 0.000 1.078 -3 Y HN 0.149 nan 8.280 nan 0.000 0.523 -2 F N 2.051 122.058 119.950 0.094 0.000 2.578 -2 F HA -0.003 4.534 4.527 0.017 0.000 0.376 -2 F C 1.054 176.877 175.800 0.038 0.000 1.085 -2 F CA 0.291 58.327 58.000 0.060 0.000 1.260 -2 F CB 0.754 39.777 39.000 0.039 0.000 1.095 -2 F HN 0.117 nan 8.300 nan 0.000 0.573 -1 Q N 4.008 123.447 119.800 -0.601 0.000 2.280 -1 Q HA 0.366 4.714 4.340 0.014 0.000 0.228 -1 Q C 0.546 176.138 176.000 -0.679 0.000 0.857 -1 Q CA 0.213 55.724 55.803 -0.487 0.000 0.939 -1 Q CB 1.157 29.757 28.738 -0.230 0.000 1.114 -1 Q HN 0.955 nan 8.270 nan 0.000 0.514 0 G N 1.164 109.222 108.800 -1.237 0.000 2.368 0 G HA2 0.247 4.216 3.960 0.014 0.000 0.302 0 G HA3 0.247 4.216 3.960 0.014 0.000 0.302 0 G C -1.962 172.726 174.900 -0.353 0.000 1.329 0 G CA -0.714 43.955 45.100 -0.718 0.000 0.935 0 G HN 0.015 nan 8.290 nan 0.000 0.590 1 M N -0.002 119.596 119.600 -0.003 0.000 2.470 1 M HA 0.749 5.237 4.480 0.014 0.000 0.285 1 M C -1.481 174.881 176.300 0.103 0.000 1.213 1 M CA -0.516 54.864 55.300 0.133 0.000 0.901 1 M CB 2.415 35.203 32.600 0.314 0.000 1.718 1 M HN 0.658 nan 8.290 nan 0.000 0.469 2 T N 2.694 117.292 114.554 0.072 0.000 2.879 2 T HA 0.447 4.806 4.350 0.014 0.000 0.290 2 T C -1.358 173.350 174.700 0.014 0.000 0.993 2 T CA -0.581 61.553 62.100 0.056 0.000 0.975 2 T CB 1.546 70.427 68.868 0.022 0.000 0.981 2 T HN 0.667 nan 8.240 nan 0.000 0.439 3 E N 1.498 121.708 120.200 0.017 0.000 2.202 3 E HA 0.581 4.940 4.350 0.014 0.000 0.272 3 E C -0.579 175.880 176.600 -0.235 0.000 0.951 3 E CA -0.822 55.497 56.400 -0.134 0.000 0.813 3 E CB 1.532 31.168 29.700 -0.108 0.000 1.151 3 E HN 0.381 nan 8.360 nan 0.000 0.398 4 T N 2.240 116.509 114.554 -0.474 0.000 2.829 4 T HA 0.533 4.891 4.350 0.014 0.000 0.280 4 T C -1.036 173.167 174.700 -0.827 0.000 0.999 4 T CA -0.538 61.276 62.100 -0.477 0.000 0.983 4 T CB 0.359 69.038 68.868 -0.315 0.000 0.968 4 T HN 0.206 nan 8.240 nan 0.000 0.446 5 F N 1.185 120.693 119.950 -0.737 0.000 2.551 5 F HA 0.678 5.213 4.527 0.013 0.000 0.316 5 F C 0.487 175.855 175.800 -0.720 0.000 1.089 5 F CA -1.231 56.298 58.000 -0.786 0.000 0.915 5 F CB 1.375 39.675 39.000 -1.166 0.000 1.186 5 F HN 0.642 nan 8.300 nan 0.000 0.456 6 A N 2.519 125.218 122.820 -0.202 0.000 2.371 6 A HA 0.510 4.838 4.320 0.014 0.000 0.257 6 A C -0.719 176.878 177.584 0.021 0.000 1.089 6 A CA -0.233 51.755 52.037 -0.081 0.000 0.794 6 A CB 0.004 19.010 19.000 0.011 0.000 1.029 6 A HN 0.632 nan 8.150 nan 0.000 0.488 7 F N 1.013 121.082 119.950 0.199 0.000 2.418 7 F HA 0.132 4.667 4.527 0.013 0.000 0.341 7 F C 1.417 177.313 175.800 0.160 0.000 1.120 7 F CA 0.248 58.410 58.000 0.269 0.000 1.232 7 F CB 0.756 39.886 39.000 0.216 0.000 1.175 7 F HN 0.596 nan 8.300 nan 0.000 0.569 8 Q N 2.294 122.327 119.800 0.388 0.000 2.326 8 Q HA -0.073 4.276 4.340 0.014 0.000 0.314 8 Q C 0.926 177.027 176.000 0.169 0.000 1.091 8 Q CA 0.447 56.383 55.803 0.223 0.000 0.974 8 Q CB 1.095 29.944 28.738 0.185 0.000 1.220 8 Q HN 0.941 nan 8.270 nan 0.000 0.398 9 A N 4.808 127.692 122.820 0.106 0.000 1.883 9 A HA -0.250 4.078 4.320 0.014 0.000 0.217 9 A C 1.736 179.335 177.584 0.025 0.000 1.186 9 A CA 2.120 54.197 52.037 0.066 0.000 0.624 9 A CB -0.323 18.705 19.000 0.046 0.000 0.822 9 A HN 0.878 nan 8.150 nan 0.000 0.444 10 E N -0.192 120.017 120.200 0.016 0.000 2.106 10 E HA -0.072 4.286 4.350 0.014 0.000 0.192 10 E C 1.830 178.384 176.600 -0.076 0.000 0.984 10 E CA 1.078 57.466 56.400 -0.020 0.000 0.806 10 E CB -0.282 29.416 29.700 -0.003 0.000 0.750 10 E HN 0.703 nan 8.360 nan 0.000 0.458 11 I N 1.216 121.735 120.570 -0.085 0.000 2.163 11 I HA -0.302 3.877 4.170 0.014 0.000 0.243 11 I C 2.273 178.178 176.117 -0.354 0.000 1.085 11 I CA 1.107 62.256 61.300 -0.251 0.000 1.347 11 I CB -0.337 37.560 38.000 -0.173 0.000 1.044 11 I HN 0.160 nan 8.210 nan 0.000 0.408 12 N N 1.060 119.648 118.700 -0.186 0.000 2.069 12 N HA -0.248 4.501 4.740 0.014 0.000 0.191 12 N C 1.877 177.282 175.510 -0.175 0.000 1.031 12 N CA 1.770 54.709 53.050 -0.184 0.000 0.852 12 N CB -0.114 38.385 38.487 0.021 0.000 1.018 12 N HN 0.342 nan 8.380 nan 0.000 0.423 13 Q N -0.671 119.059 119.800 -0.116 0.000 2.084 13 Q HA -0.129 4.219 4.340 0.014 0.000 0.202 13 Q C 1.973 177.895 176.000 -0.131 0.000 0.978 13 Q CA 1.297 57.040 55.803 -0.099 0.000 0.844 13 Q CB -0.238 28.459 28.738 -0.069 0.000 0.898 13 Q HN 0.354 nan 8.270 nan 0.000 0.426 14 L N 0.355 121.480 121.223 -0.163 0.000 2.017 14 L HA -0.181 4.167 4.340 0.014 0.000 0.208 14 L C 2.063 178.823 176.870 -0.183 0.000 1.073 14 L CA 1.768 56.514 54.840 -0.158 0.000 0.745 14 L CB -0.336 41.627 42.059 -0.160 0.000 0.894 14 L HN 0.261 nan 8.230 nan 0.000 0.432 15 M N -1.607 117.810 119.600 -0.306 0.000 2.108 15 M HA -0.228 4.260 4.480 0.014 0.000 0.261 15 M C 2.513 178.685 176.300 -0.212 0.000 1.066 15 M CA 2.034 57.140 55.300 -0.322 0.000 1.107 15 M CB -0.648 31.628 32.600 -0.540 0.000 1.356 15 M HN 0.421 nan 8.290 nan 0.000 0.406 16 S N 0.913 116.510 115.700 -0.172 0.000 2.356 16 S HA -0.147 4.332 4.470 0.014 0.000 0.223 16 S C 1.823 176.381 174.600 -0.071 0.000 1.032 16 S CA 1.199 59.338 58.200 -0.102 0.000 1.005 16 S CB -0.352 62.800 63.200 -0.079 0.000 0.867 16 S HN 0.476 nan 8.310 nan 0.000 0.449 17 L N 0.896 122.071 121.223 -0.080 0.000 1.971 17 L HA -0.131 4.217 4.340 0.014 0.000 0.215 17 L C 2.258 179.102 176.870 -0.042 0.000 1.072 17 L CA 2.096 56.895 54.840 -0.068 0.000 0.758 17 L CB -0.441 41.559 42.059 -0.098 0.000 0.889 17 L HN 0.410 nan 8.230 nan 0.000 0.433 18 I N -0.264 120.288 120.570 -0.030 0.000 2.179 18 I HA -0.349 3.830 4.170 0.014 0.000 0.242 18 I C 2.475 178.617 176.117 0.041 0.000 1.088 18 I CA 1.672 62.983 61.300 0.018 0.000 1.357 18 I CB -0.242 37.804 38.000 0.077 0.000 1.051 18 I HN 0.354 nan 8.210 nan 0.000 0.409 19 I N 0.780 121.371 120.570 0.034 0.000 2.614 19 I HA -0.234 3.944 4.170 0.014 0.000 0.258 19 I C 1.769 177.915 176.117 0.049 0.000 1.189 19 I CA 1.262 62.603 61.300 0.067 0.000 1.462 19 I CB -0.165 37.863 38.000 0.047 0.000 1.092 19 I HN 0.337 nan 8.210 nan 0.000 0.442 20 N N -0.335 118.383 118.700 0.030 0.000 2.368 20 N HA 0.011 4.759 4.740 0.014 0.000 0.178 20 N C 0.700 176.246 175.510 0.060 0.000 1.076 20 N CA 0.212 53.285 53.050 0.038 0.000 0.889 20 N CB 0.246 38.745 38.487 0.020 0.000 1.040 20 N HN 0.127 nan 8.380 nan 0.000 0.463 21 T N 1.033 115.621 114.554 0.056 0.000 2.901 21 T HA 0.082 4.440 4.350 0.014 0.000 0.301 21 T C -0.349 174.437 174.700 0.142 0.000 1.012 21 T CA -0.327 61.826 62.100 0.088 0.000 1.135 21 T CB 0.037 68.930 68.868 0.042 0.000 0.936 21 T HN 0.005 nan 8.240 nan 0.000 0.539 22 F N 5.572 125.565 119.950 0.071 0.000 2.471 22 F HA 0.480 5.016 4.527 0.015 0.000 0.353 22 F C -0.770 175.147 175.800 0.194 0.000 1.113 22 F CA -0.333 57.728 58.000 0.101 0.000 1.262 22 F CB 0.342 39.383 39.000 0.068 0.000 1.146 22 F HN 0.595 nan 8.300 nan 0.000 0.578 23 Y N 3.953 123.709 120.300 -0.906 0.000 2.474 23 Y HA 0.232 4.790 4.550 0.013 0.000 0.326 23 Y C 0.059 175.527 175.900 -0.720 0.000 1.160 23 Y CA -0.876 56.877 58.100 -0.577 0.000 1.056 23 Y CB 1.438 39.783 38.460 -0.191 0.000 1.330 23 Y HN 0.589 nan 8.280 nan 0.000 0.447 24 S N 1.790 116.919 115.700 -0.951 0.000 2.593 24 S HA 0.090 4.569 4.470 0.014 0.000 0.217 24 S C 0.372 174.615 174.600 -0.595 0.000 0.966 24 S CA 0.644 58.472 58.200 -0.620 0.000 0.914 24 S CB -0.119 62.944 63.200 -0.228 0.000 0.776 24 S HN 0.541 nan 8.310 nan 0.000 0.523 25 N N 1.122 119.186 118.700 -1.061 0.000 2.644 25 N HA 0.313 5.061 4.740 0.014 0.000 0.313 25 N C 0.301 175.783 175.510 -0.047 0.000 1.863 25 N CA -0.292 52.451 53.050 -0.512 0.000 0.918 25 N CB 0.213 38.443 38.487 -0.429 0.000 1.320 25 N HN 0.220 nan 8.380 nan 0.000 0.490 26 K N -0.088 120.351 120.400 0.066 0.000 2.515 26 K HA -0.106 4.223 4.320 0.014 0.000 0.196 26 K C 1.269 178.055 176.600 0.310 0.000 1.038 26 K CA 0.743 57.186 56.287 0.260 0.000 0.967 26 K CB 0.238 32.834 32.500 0.160 0.000 0.780 26 K HN 0.559 nan 8.250 nan 0.000 0.483 27 E N 1.575 121.955 120.200 0.301 0.000 2.265 27 E HA -0.206 4.153 4.350 0.014 0.000 0.196 27 E C 1.768 178.384 176.600 0.027 0.000 0.996 27 E CA 1.059 57.607 56.400 0.247 0.000 0.832 27 E CB -0.711 29.160 29.700 0.286 0.000 0.756 27 E HN 0.486 nan 8.360 nan 0.000 0.491 28 I N 0.021 120.651 120.570 0.099 0.000 2.657 28 I HA -0.164 4.015 4.170 0.014 0.000 0.261 28 I C 2.355 178.401 176.117 -0.117 0.000 1.212 28 I CA 0.948 62.244 61.300 -0.008 0.000 1.453 28 I CB -0.921 37.132 38.000 0.088 0.000 1.092 28 I HN 0.165 nan 8.210 nan 0.000 0.452 29 F N 0.964 120.841 119.950 -0.122 0.000 2.161 29 F HA -0.166 4.368 4.527 0.012 0.000 0.300 29 F C 1.961 177.647 175.800 -0.190 0.000 1.089 29 F CA 1.436 59.326 58.000 -0.183 0.000 1.282 29 F CB -1.051 37.800 39.000 -0.247 0.000 1.010 29 F HN 0.155 nan 8.300 nan 0.000 0.485 30 L N 1.052 121.366 121.223 -1.514 0.000 2.056 30 L HA -0.052 4.296 4.340 0.014 0.000 0.207 30 L C 2.839 179.384 176.870 -0.542 0.000 1.078 30 L CA 1.748 55.900 54.840 -1.147 0.000 0.749 30 L CB -0.910 40.521 42.059 -1.046 0.000 0.901 30 L HN 0.272 nan 8.230 nan 0.000 0.433 31 R N -0.721 119.454 120.500 -0.542 0.000 2.103 31 R HA -0.193 4.156 4.340 0.014 0.000 0.242 31 R C 2.069 178.174 176.300 -0.325 0.000 1.142 31 R CA 1.609 57.365 56.100 -0.574 0.000 0.960 31 R CB -0.118 29.667 30.300 -0.859 0.000 0.858 31 R HN 0.367 nan 8.270 nan 0.000 0.439 32 E N 0.670 120.714 120.200 -0.259 0.000 2.077 32 E HA -0.179 4.180 4.350 0.014 0.000 0.193 32 E C 2.086 178.612 176.600 -0.123 0.000 0.989 32 E CA 1.129 57.435 56.400 -0.157 0.000 0.800 32 E CB -0.213 29.419 29.700 -0.115 0.000 0.746 32 E HN 0.435 nan 8.360 nan 0.000 0.452 33 L N 0.236 121.375 121.223 -0.140 0.000 2.109 33 L HA -0.074 4.274 4.340 0.014 0.000 0.207 33 L C 2.528 179.347 176.870 -0.085 0.000 1.086 33 L CA 0.691 55.480 54.840 -0.086 0.000 0.760 33 L CB -0.358 41.659 42.059 -0.069 0.000 0.910 33 L HN 0.076 nan 8.230 nan 0.000 0.437 34 I N -0.745 119.756 120.570 -0.115 0.000 2.315 34 I HA -0.250 3.928 4.170 0.014 0.000 0.248 34 I C 2.611 178.692 176.117 -0.059 0.000 1.117 34 I CA 0.987 62.240 61.300 -0.078 0.000 1.404 34 I CB -0.209 37.746 38.000 -0.075 0.000 1.071 34 I HN 0.158 nan 8.210 nan 0.000 0.419 35 S N 0.865 116.517 115.700 -0.079 0.000 2.368 35 S HA -0.152 4.326 4.470 0.014 0.000 0.225 35 S C 1.763 176.335 174.600 -0.045 0.000 1.030 35 S CA 1.329 59.496 58.200 -0.054 0.000 0.999 35 S CB -0.333 62.824 63.200 -0.071 0.000 0.844 35 S HN 0.440 nan 8.310 nan 0.000 0.459 36 N N 1.867 120.532 118.700 -0.057 0.000 2.142 36 N HA 0.025 4.774 4.740 0.014 0.000 0.186 36 N C 1.811 177.277 175.510 -0.073 0.000 1.023 36 N CA 1.252 54.265 53.050 -0.061 0.000 0.852 36 N CB -0.683 37.769 38.487 -0.057 0.000 0.998 36 N HN 0.401 nan 8.380 nan 0.000 0.424 37 A N 0.221 122.997 122.820 -0.073 0.000 1.877 37 A HA -0.151 4.177 4.320 0.014 0.000 0.216 37 A C 2.460 179.963 177.584 -0.135 0.000 1.186 37 A CA 2.103 54.081 52.037 -0.098 0.000 0.620 37 A CB -1.057 17.895 19.000 -0.080 0.000 0.822 37 A HN 0.339 nan 8.150 nan 0.000 0.443 38 S N -0.257 115.399 115.700 -0.074 0.000 2.368 38 S HA -0.204 4.275 4.470 0.014 0.000 0.225 38 S C 1.680 176.267 174.600 -0.022 0.000 1.030 38 S CA 1.796 59.986 58.200 -0.018 0.000 0.999 38 S CB -0.597 62.684 63.200 0.134 0.000 0.844 38 S HN 0.546 nan 8.310 nan 0.000 0.459 39 D N 1.542 121.931 120.400 -0.018 0.000 2.116 39 D HA -0.058 4.590 4.640 0.014 0.000 0.193 39 D C 2.227 178.495 176.300 -0.055 0.000 0.998 39 D CA 1.474 55.466 54.000 -0.012 0.000 0.836 39 D CB -0.736 40.053 40.800 -0.019 0.000 0.951 39 D HN 0.515 nan 8.370 nan 0.000 0.449 40 A N 0.154 122.915 122.820 -0.099 0.000 1.933 40 A HA -0.174 4.154 4.320 0.014 0.000 0.218 40 A C 2.516 179.998 177.584 -0.170 0.000 1.175 40 A CA 1.295 53.262 52.037 -0.117 0.000 0.628 40 A CB -0.869 18.058 19.000 -0.123 0.000 0.814 40 A HN 0.364 nan 8.150 nan 0.000 0.444 41 C N -0.389 118.734 119.300 -0.294 0.000 2.446 41 C HA -0.083 4.385 4.460 0.014 0.000 0.277 41 C C 2.351 177.160 174.990 -0.302 0.000 1.275 41 C CA 0.896 59.630 59.018 -0.473 0.000 1.727 41 C CB -1.158 25.886 27.740 -1.161 0.000 2.010 41 C HN 0.599 nan 8.230 nan 0.000 0.486 42 D N 0.988 121.291 120.400 -0.162 0.000 2.116 42 D HA -0.146 4.502 4.640 0.014 0.000 0.193 42 D C 2.158 178.326 176.300 -0.220 0.000 0.998 42 D CA 1.315 55.197 54.000 -0.197 0.000 0.836 42 D CB -0.408 40.370 40.800 -0.037 0.000 0.951 42 D HN 0.550 nan 8.370 nan 0.000 0.449 43 K N -0.135 120.238 120.400 -0.044 0.000 2.057 43 K HA -0.118 4.210 4.320 0.014 0.000 0.207 43 K C 2.180 178.789 176.600 0.016 0.000 1.049 43 K CA 0.520 56.837 56.287 0.050 0.000 0.931 43 K CB -0.118 32.398 32.500 0.027 0.000 0.714 43 K HN 0.083 nan 8.250 nan 0.000 0.440 44 I N 1.272 121.812 120.570 -0.051 0.000 2.353 44 I HA -0.181 3.997 4.170 0.014 0.000 0.248 44 I C 2.376 178.468 176.117 -0.042 0.000 1.119 44 I CA 1.061 62.337 61.300 -0.040 0.000 1.417 44 I CB -0.126 37.839 38.000 -0.059 0.000 1.078 44 I HN 0.015 nan 8.210 nan 0.000 0.421 45 R N -0.633 119.802 120.500 -0.109 0.000 2.080 45 R HA -0.255 4.093 4.340 0.014 0.000 0.236 45 R C 2.346 178.608 176.300 -0.063 0.000 1.137 45 R CA 2.200 58.226 56.100 -0.123 0.000 0.943 45 R CB -0.559 29.619 30.300 -0.203 0.000 0.846 45 R HN 0.309 nan 8.270 nan 0.000 0.431 46 Y N 0.990 121.308 120.300 0.030 0.000 2.165 46 Y HA -0.234 4.325 4.550 0.015 0.000 0.286 46 Y C 2.482 178.388 175.900 0.010 0.000 1.155 46 Y CA 1.440 59.551 58.100 0.019 0.000 1.164 46 Y CB -0.719 37.750 38.460 0.015 0.000 0.978 46 Y HN 0.257 nan 8.280 nan 0.000 0.513 47 Q N -0.446 119.448 119.800 0.157 0.000 2.084 47 Q HA -0.188 4.160 4.340 0.014 0.000 0.202 47 Q C 2.466 178.502 176.000 0.061 0.000 0.978 47 Q CA 2.061 57.915 55.803 0.085 0.000 0.844 47 Q CB -0.370 28.399 28.738 0.052 0.000 0.898 47 Q HN 0.577 nan 8.270 nan 0.000 0.426 48 S N 0.349 116.077 115.700 0.047 0.000 2.469 48 S HA -0.085 4.393 4.470 0.014 0.000 0.238 48 S C 1.853 176.478 174.600 0.041 0.000 0.998 48 S CA 0.610 58.829 58.200 0.032 0.000 0.957 48 S CB -0.324 62.886 63.200 0.015 0.000 0.764 48 S HN 0.300 nan 8.310 nan 0.000 0.514 49 L N 1.605 122.868 121.223 0.066 0.000 2.201 49 L HA -0.035 4.314 4.340 0.014 0.000 0.212 49 L C 3.015 179.914 176.870 0.048 0.000 1.105 49 L CA 1.553 56.433 54.840 0.067 0.000 0.775 49 L CB -0.851 41.272 42.059 0.107 0.000 0.913 49 L HN 0.643 nan 8.230 nan 0.000 0.440 50 T N -5.584 108.998 114.554 0.046 0.000 3.040 50 T HA 0.004 4.362 4.350 0.014 0.000 0.252 50 T C 0.532 175.246 174.700 0.024 0.000 1.064 50 T CA 0.033 62.151 62.100 0.030 0.000 1.110 50 T CB 0.240 69.124 68.868 0.026 0.000 0.921 50 T HN 0.020 nan 8.240 nan 0.000 0.480 51 D N 1.650 122.065 120.400 0.025 0.000 2.363 51 D HA 0.393 5.041 4.640 0.014 0.000 0.258 51 D C -2.387 173.924 176.300 0.017 0.000 1.259 51 D CA -2.385 51.626 54.000 0.018 0.000 0.921 51 D CB 1.773 42.583 40.800 0.016 0.000 1.201 51 D HN -0.073 nan 8.370 nan 0.000 0.524 52 P HA -0.134 nan 4.420 nan 0.000 0.221 52 P C 1.390 178.695 177.300 0.008 0.000 1.145 52 P CA 0.924 64.031 63.100 0.012 0.000 0.795 52 P CB 0.221 31.928 31.700 0.011 0.000 0.775 53 S N -0.630 115.075 115.700 0.007 0.000 2.474 53 S HA -0.120 4.359 4.470 0.014 0.000 0.235 53 S C 1.903 176.505 174.600 0.003 0.000 0.997 53 S CA 1.119 59.322 58.200 0.005 0.000 0.949 53 S CB -1.792 61.411 63.200 0.005 0.000 0.766 53 S HN 0.148 nan 8.310 nan 0.000 0.517 54 V N 0.057 119.974 119.914 0.005 0.000 2.688 54 V HA -0.045 4.084 4.120 0.014 0.000 0.256 54 V C 2.063 178.156 176.094 -0.003 0.000 1.084 54 V CA 1.650 63.951 62.300 0.002 0.000 1.103 54 V CB -1.160 30.666 31.823 0.006 0.000 0.688 54 V HN 0.557 nan 8.190 nan 0.000 0.480 55 L N 0.787 122.008 121.223 -0.004 0.000 2.395 55 L HA 0.351 4.700 4.340 0.014 0.000 0.218 55 L C 2.150 179.015 176.870 -0.008 0.000 1.130 55 L CA 0.675 55.510 54.840 -0.009 0.000 0.826 55 L CB -1.162 40.893 42.059 -0.007 0.000 0.941 55 L HN 0.625 nan 8.230 nan 0.000 0.451 56 G N 1.484 110.281 108.800 -0.005 0.000 2.672 56 G HA2 -0.423 3.546 3.960 0.014 0.000 0.324 56 G HA3 -0.423 3.546 3.960 0.014 0.000 0.324 56 G C 0.568 175.465 174.900 -0.005 0.000 1.286 56 G CA 0.971 46.069 45.100 -0.004 0.000 1.004 56 G HN 0.465 nan 8.290 nan 0.000 0.548 57 E N 0.219 120.416 120.200 -0.006 0.000 2.479 57 E HA 0.443 4.801 4.350 0.014 0.000 0.193 57 E C 1.039 177.635 176.600 -0.007 0.000 1.049 57 E CA 0.780 57.177 56.400 -0.005 0.000 0.870 57 E CB 0.726 30.422 29.700 -0.005 0.000 0.944 57 E HN 0.391 nan 8.360 nan 0.000 0.492 58 S N 1.315 117.010 115.700 -0.010 0.000 2.204 58 S HA 0.211 4.690 4.470 0.014 0.000 0.178 58 S C -1.976 172.616 174.600 -0.015 0.000 1.493 58 S CA -1.232 56.960 58.200 -0.013 0.000 1.266 58 S CB 0.372 63.561 63.200 -0.018 0.000 1.232 58 S HN 0.005 nan 8.310 nan 0.000 0.406 59 P HA 0.031 nan 4.420 nan 0.000 0.235 59 P C 0.271 177.570 177.300 -0.001 0.000 1.177 59 P CA 0.025 63.121 63.100 -0.006 0.000 0.785 59 P CB 0.024 31.724 31.700 -0.001 0.000 0.885 60 R N 1.387 121.887 120.500 -0.000 0.000 2.248 60 R HA 0.287 4.636 4.340 0.014 0.000 0.337 60 R C -0.179 176.123 176.300 0.003 0.000 1.085 60 R CA -0.342 55.764 56.100 0.009 0.000 0.934 60 R CB -0.445 29.860 30.300 0.009 0.000 1.034 60 R HN 0.083 nan 8.270 nan 0.000 0.465 61 L N 6.147 127.381 121.223 0.018 0.000 2.313 61 L HA 0.337 4.685 4.340 0.014 0.000 0.282 61 L C 0.025 176.895 176.870 -0.001 0.000 1.092 61 L CA -0.565 54.252 54.840 -0.038 0.000 0.831 61 L CB 0.556 42.560 42.059 -0.091 0.000 1.159 61 L HN 0.869 nan 8.230 nan 0.000 0.442 62 C N 1.995 121.259 119.300 -0.060 0.000 3.293 62 C HA 0.730 5.199 4.460 0.014 0.000 0.362 62 C C -0.705 174.252 174.990 -0.056 0.000 1.539 62 C CA -1.124 57.884 59.018 -0.017 0.000 1.201 62 C CB 1.299 29.053 27.740 0.024 0.000 1.770 62 C HN 0.664 nan 8.230 nan 0.000 0.440 63 I N 0.920 121.480 120.570 -0.017 0.000 2.582 63 I HA 0.623 4.801 4.170 0.014 0.000 0.292 63 I C -0.212 175.902 176.117 -0.005 0.000 1.066 63 I CA -0.524 60.761 61.300 -0.025 0.000 1.053 63 I CB 1.777 39.767 38.000 -0.015 0.000 1.241 63 I HN 0.633 nan 8.210 nan 0.000 0.421 64 R N 4.157 124.652 120.500 -0.008 0.000 2.740 64 R HA 0.790 5.139 4.340 0.014 0.000 0.282 64 R C -1.453 174.851 176.300 0.007 0.000 0.969 64 R CA -0.954 55.147 56.100 0.003 0.000 0.918 64 R CB 2.928 33.230 30.300 0.004 0.000 1.175 64 R HN 0.297 nan 8.270 nan 0.000 0.464 65 V N 3.040 122.963 119.914 0.015 0.000 2.448 65 V HA 0.377 4.505 4.120 0.014 0.000 0.295 65 V C -0.621 175.492 176.094 0.032 0.000 1.025 65 V CA -0.695 61.619 62.300 0.023 0.000 0.859 65 V CB 1.971 33.808 31.823 0.023 0.000 0.988 65 V HN 0.466 nan 8.190 nan 0.000 0.431 66 V N 7.194 127.132 119.914 0.040 0.000 2.385 66 V HA 0.371 4.499 4.120 0.014 0.000 0.277 66 V C -2.357 173.768 176.094 0.052 0.000 1.012 66 V CA -1.496 60.828 62.300 0.040 0.000 0.832 66 V CB 1.704 33.547 31.823 0.033 0.000 1.028 66 V HN 0.702 nan 8.190 nan 0.000 0.436 67 P HA 0.344 nan 4.420 nan 0.000 0.277 67 P C -0.906 176.424 177.300 0.049 0.000 1.240 67 P CA -0.044 63.092 63.100 0.061 0.000 0.798 67 P CB 1.393 33.130 31.700 0.062 0.000 0.979 68 D N 1.433 121.864 120.400 0.051 0.000 2.364 68 D HA 0.120 4.769 4.640 0.014 0.000 0.251 68 D C 0.783 177.110 176.300 0.045 0.000 1.282 68 D CA -0.418 53.610 54.000 0.046 0.000 0.927 68 D CB 0.567 41.397 40.800 0.050 0.000 1.267 68 D HN 0.075 nan 8.370 nan 0.000 0.531 69 K N 1.076 121.499 120.400 0.037 0.000 2.113 69 K HA -0.203 4.125 4.320 0.014 0.000 0.208 69 K C 1.561 178.182 176.600 0.035 0.000 1.047 69 K CA 1.401 57.708 56.287 0.032 0.000 0.928 69 K CB 0.300 32.814 32.500 0.024 0.000 0.716 69 K HN 0.387 nan 8.250 nan 0.000 0.446 70 E N 0.606 120.827 120.200 0.035 0.000 2.058 70 E HA -0.183 4.176 4.350 0.014 0.000 0.194 70 E C 1.242 177.872 176.600 0.051 0.000 0.997 70 E CA 1.445 57.867 56.400 0.037 0.000 0.801 70 E CB 0.143 29.862 29.700 0.031 0.000 0.746 70 E HN 0.242 nan 8.360 nan 0.000 0.450 71 N N 0.302 119.039 118.700 0.061 0.000 2.336 71 N HA 0.005 4.753 4.740 0.014 0.000 0.189 71 N C -0.461 175.130 175.510 0.136 0.000 1.113 71 N CA 0.342 53.444 53.050 0.087 0.000 0.858 71 N CB 0.439 38.971 38.487 0.076 0.000 0.970 71 N HN 0.103 nan 8.380 nan 0.000 0.471 72 K N 0.600 121.054 120.400 0.090 0.000 3.148 72 K HA -0.150 4.178 4.320 0.014 0.000 0.267 72 K C -0.498 176.135 176.600 0.055 0.000 0.996 72 K CA 0.732 57.050 56.287 0.053 0.000 0.737 72 K CB -1.809 30.701 32.500 0.016 0.000 1.308 72 K HN 0.404 nan 8.250 nan 0.000 0.470 73 T N -2.169 112.431 114.554 0.076 0.000 2.893 73 T HA 0.698 5.057 4.350 0.014 0.000 0.291 73 T C -0.803 173.934 174.700 0.061 0.000 1.028 73 T CA -1.201 60.944 62.100 0.075 0.000 0.995 73 T CB 2.099 71.029 68.868 0.103 0.000 1.051 73 T HN 0.124 nan 8.240 nan 0.000 0.470 74 L N 1.838 123.094 121.223 0.055 0.000 2.362 74 L HA 0.755 5.104 4.340 0.014 0.000 0.275 74 L C -0.606 176.307 176.870 0.071 0.000 0.998 74 L CA -0.012 54.875 54.840 0.079 0.000 0.820 74 L CB 2.137 44.267 42.059 0.119 0.000 1.270 74 L HN 0.981 nan 8.230 nan 0.000 0.415 75 T N 4.101 118.695 114.554 0.067 0.000 2.841 75 T HA 0.646 5.005 4.350 0.014 0.000 0.283 75 T C -0.982 173.745 174.700 0.045 0.000 1.000 75 T CA -0.423 61.710 62.100 0.055 0.000 0.977 75 T CB 1.709 70.605 68.868 0.048 0.000 0.979 75 T HN 0.326 nan 8.240 nan 0.000 0.446 76 V N 4.028 123.963 119.914 0.035 0.000 2.378 76 V HA 0.411 4.540 4.120 0.014 0.000 0.288 76 V C -0.215 175.882 176.094 0.004 0.000 1.016 76 V CA -0.801 61.507 62.300 0.014 0.000 0.840 76 V CB 1.296 33.120 31.823 0.000 0.000 0.994 76 V HN 0.877 nan 8.190 nan 0.000 0.431 77 E N 3.553 123.751 120.200 -0.004 0.000 2.227 77 E HA 0.704 5.063 4.350 0.014 0.000 0.268 77 E C -1.395 175.185 176.600 -0.034 0.000 0.907 77 E CA -0.884 55.508 56.400 -0.013 0.000 0.786 77 E CB 2.400 32.097 29.700 -0.005 0.000 1.191 77 E HN 0.880 nan 8.360 nan 0.000 0.411 78 D N 0.058 120.428 120.400 -0.050 0.000 2.559 78 D HA 0.203 4.851 4.640 0.014 0.000 0.250 78 D C -0.453 175.800 176.300 -0.078 0.000 1.135 78 D CA -0.964 52.988 54.000 -0.081 0.000 0.955 78 D CB 0.721 41.450 40.800 -0.118 0.000 1.442 78 D HN 0.360 nan 8.370 nan 0.000 0.471 79 N N -0.111 118.530 118.700 -0.099 0.000 2.458 79 N HA 0.241 4.990 4.740 0.014 0.000 0.274 79 N C 0.385 175.826 175.510 -0.115 0.000 1.242 79 N CA -0.596 52.402 53.050 -0.087 0.000 0.904 79 N CB 0.553 39.001 38.487 -0.065 0.000 1.206 79 N HN 0.528 nan 8.380 nan 0.000 0.510 80 G N 0.344 109.060 108.800 -0.140 0.000 2.485 80 G HA2 0.184 4.152 3.960 0.014 0.000 0.260 80 G HA3 0.184 4.152 3.960 0.014 0.000 0.260 80 G C 0.819 175.659 174.900 -0.099 0.000 1.459 80 G CA -0.606 44.402 45.100 -0.154 0.000 1.060 80 G HN 0.273 nan 8.290 nan 0.000 0.546 81 I N -0.083 120.434 120.570 -0.088 0.000 2.454 81 I HA 0.128 4.307 4.170 0.014 0.000 0.254 81 I C 1.425 177.515 176.117 -0.045 0.000 1.156 81 I CA 1.497 62.764 61.300 -0.056 0.000 1.433 81 I CB -0.525 37.450 38.000 -0.042 0.000 1.082 81 I HN 0.932 nan 8.210 nan 0.000 0.432 82 G N 0.897 109.664 108.800 -0.055 0.000 2.860 82 G HA2 -0.275 3.693 3.960 0.014 0.000 0.553 82 G HA3 -0.275 3.693 3.960 0.014 0.000 0.553 82 G C -0.490 174.385 174.900 -0.042 0.000 1.439 82 G CA -0.303 44.772 45.100 -0.042 0.000 0.879 82 G HN 0.223 nan 8.290 nan 0.000 0.545 83 M N 1.587 121.168 119.600 -0.032 0.000 2.253 83 M HA 0.420 4.908 4.480 0.014 0.000 0.314 83 M C 1.036 177.343 176.300 0.013 0.000 1.019 83 M CA -0.351 54.924 55.300 -0.042 0.000 0.932 83 M CB 2.165 34.706 32.600 -0.098 0.000 1.606 83 M HN 1.070 nan 8.290 nan 0.000 0.430 84 T N -0.942 113.615 114.554 0.006 0.000 2.680 84 T HA 0.130 4.489 4.350 0.014 0.000 0.314 84 T C 1.102 175.781 174.700 -0.035 0.000 1.045 84 T CA -0.288 61.833 62.100 0.036 0.000 1.025 84 T CB 1.004 69.878 68.868 0.011 0.000 1.000 84 T HN 0.799 nan 8.240 nan 0.000 0.535 85 K N 0.427 120.741 120.400 -0.144 0.000 2.044 85 K HA -0.176 4.153 4.320 0.014 0.000 0.210 85 K C 2.528 178.980 176.600 -0.247 0.000 1.049 85 K CA 1.528 57.535 56.287 -0.467 0.000 0.927 85 K CB -0.934 31.121 32.500 -0.743 0.000 0.713 85 K HN 0.755 nan 8.250 nan 0.000 0.443 86 A N 1.632 124.361 122.820 -0.152 0.000 1.902 86 A HA -0.204 4.125 4.320 0.014 0.000 0.217 86 A C 1.668 179.188 177.584 -0.107 0.000 1.181 86 A CA 2.050 54.021 52.037 -0.111 0.000 0.623 86 A CB -0.540 18.422 19.000 -0.063 0.000 0.818 86 A HN 0.390 nan 8.150 nan 0.000 0.443 87 D N 0.155 120.495 120.400 -0.099 0.000 2.104 87 D HA -0.139 4.510 4.640 0.014 0.000 0.194 87 D C 1.959 178.162 176.300 -0.161 0.000 0.994 87 D CA 1.141 55.073 54.000 -0.113 0.000 0.830 87 D CB -0.424 40.315 40.800 -0.101 0.000 0.959 87 D HN 0.462 nan 8.370 nan 0.000 0.452 88 L N 0.368 121.495 121.223 -0.160 0.000 2.012 88 L HA -0.166 4.183 4.340 0.014 0.000 0.210 88 L C 2.584 179.354 176.870 -0.167 0.000 1.073 88 L CA 0.776 55.504 54.840 -0.186 0.000 0.748 88 L CB -0.362 41.667 42.059 -0.049 0.000 0.891 88 L HN -0.045 nan 8.230 nan 0.000 0.431 89 V N -0.210 119.623 119.914 -0.135 0.000 2.379 89 V HA -0.212 3.916 4.120 0.014 0.000 0.245 89 V C 2.179 178.228 176.094 -0.076 0.000 1.044 89 V CA 1.657 63.879 62.300 -0.131 0.000 1.036 89 V CB -0.615 30.989 31.823 -0.365 0.000 0.664 89 V HN 0.460 nan 8.190 nan 0.000 0.453 90 N N 0.881 119.528 118.700 -0.087 0.000 2.135 90 N HA -0.092 4.657 4.740 0.014 0.000 0.186 90 N C 1.568 177.050 175.510 -0.046 0.000 1.027 90 N CA 1.385 54.409 53.050 -0.044 0.000 0.849 90 N CB -0.411 38.047 38.487 -0.048 0.000 1.002 90 N HN 0.445 nan 8.380 nan 0.000 0.425 91 N N 0.160 118.791 118.700 -0.115 0.000 2.405 91 N HA 0.128 4.876 4.740 0.014 0.000 0.175 91 N C 0.325 175.707 175.510 -0.213 0.000 1.051 91 N CA 0.230 53.194 53.050 -0.143 0.000 0.899 91 N CB 0.517 38.893 38.487 -0.185 0.000 1.000 91 N HN 0.206 nan 8.380 nan 0.000 0.451 92 L N -0.414 120.629 121.223 -0.300 0.000 3.100 92 L HA 0.494 4.842 4.340 0.014 0.000 0.259 92 L C 0.888 177.762 176.870 0.007 0.000 1.316 92 L CA -0.342 54.258 54.840 -0.400 0.000 0.992 92 L CB 0.645 42.010 42.059 -1.156 0.000 1.390 92 L HN 0.140 nan 8.230 nan 0.000 0.550 93 G N -0.556 108.367 108.800 0.205 0.000 3.609 93 G HA2 -0.202 3.766 3.960 0.014 0.000 0.219 93 G HA3 -0.202 3.766 3.960 0.014 0.000 0.219 93 G C 0.850 176.049 174.900 0.499 0.000 0.951 93 G CA 0.459 45.891 45.100 0.553 0.000 0.867 93 G HN 0.274 nan 8.290 nan 0.000 0.478 94 T N -0.606 114.125 114.554 0.296 0.000 3.023 94 T HA 0.557 4.915 4.350 0.014 0.000 0.253 94 T C 0.714 175.510 174.700 0.160 0.000 1.038 94 T CA 0.045 62.294 62.100 0.248 0.000 0.962 94 T CB 0.173 69.159 68.868 0.196 0.000 1.018 94 T HN 0.300 nan 8.240 nan 0.000 0.521 95 I N 1.963 122.612 120.570 0.131 0.000 2.406 95 I HA 0.697 4.875 4.170 0.014 0.000 0.290 95 I C -0.203 175.973 176.117 0.099 0.000 0.999 95 I CA -1.395 59.962 61.300 0.094 0.000 1.124 95 I CB 1.802 39.837 38.000 0.058 0.000 1.289 95 I HN 0.139 nan 8.210 nan 0.000 0.441 96 A N 6.200 129.070 122.820 0.085 0.000 2.330 96 A HA 0.840 5.168 4.320 0.014 0.000 0.327 96 A C -0.345 177.277 177.584 0.062 0.000 1.155 96 A CA -0.637 51.444 52.037 0.074 0.000 0.803 96 A CB 1.082 20.119 19.000 0.062 0.000 1.208 96 A HN 0.749 nan 8.150 nan 0.000 0.477 97 R N 0.369 120.907 120.500 0.064 0.000 2.608 97 R HA 0.413 4.762 4.340 0.014 0.000 0.255 97 R C 1.613 177.954 176.300 0.069 0.000 1.086 97 R CA 0.324 56.459 56.100 0.058 0.000 1.125 97 R CB 0.752 31.083 30.300 0.052 0.000 1.193 97 R HN 0.846 nan 8.270 nan 0.000 0.553 98 S N -0.757 114.983 115.700 0.066 0.000 2.469 98 S HA -0.119 4.359 4.470 0.014 0.000 0.238 98 S C 1.924 176.598 174.600 0.123 0.000 0.998 98 S CA 0.903 59.151 58.200 0.079 0.000 0.957 98 S CB -0.522 62.718 63.200 0.065 0.000 0.764 98 S HN 0.796 nan 8.310 nan 0.000 0.514 99 G N 1.716 110.601 108.800 0.142 0.000 2.442 99 G HA2 -0.176 3.792 3.960 0.014 0.000 0.219 99 G HA3 -0.176 3.792 3.960 0.014 0.000 0.219 99 G C 1.407 176.466 174.900 0.265 0.000 1.141 99 G CA 1.422 46.670 45.100 0.246 0.000 0.763 99 G HN 0.548 nan 8.290 nan 0.000 0.554 100 T N 0.691 115.339 114.554 0.155 0.000 2.622 100 T HA -0.139 4.220 4.350 0.014 0.000 0.266 100 T C 2.298 177.052 174.700 0.090 0.000 1.047 100 T CA 1.772 63.938 62.100 0.111 0.000 1.159 100 T CB -0.173 68.722 68.868 0.046 0.000 0.863 100 T HN 0.397 nan 8.240 nan 0.000 0.422 101 K N 1.554 121.995 120.400 0.070 0.000 2.026 101 K HA 0.049 4.378 4.320 0.014 0.000 0.208 101 K C 2.338 178.962 176.600 0.040 0.000 1.048 101 K CA 1.420 57.729 56.287 0.037 0.000 0.929 101 K CB -0.710 31.813 32.500 0.039 0.000 0.713 101 K HN 0.244 nan 8.250 nan 0.000 0.439 102 A N 0.265 123.156 122.820 0.119 0.000 1.883 102 A HA -0.168 4.161 4.320 0.014 0.000 0.217 102 A C 2.153 179.739 177.584 0.002 0.000 1.186 102 A CA 1.683 53.827 52.037 0.179 0.000 0.624 102 A CB -1.017 18.214 19.000 0.384 0.000 0.822 102 A HN 0.503 nan 8.150 nan 0.000 0.444 103 F N 0.442 120.164 119.950 -0.379 0.000 2.095 103 F HA -0.206 4.329 4.527 0.014 0.000 0.298 103 F C 2.345 177.852 175.800 -0.489 0.000 1.104 103 F CA 1.981 59.410 58.000 -0.951 0.000 1.232 103 F CB -0.424 38.150 39.000 -0.711 0.000 0.987 103 F HN 0.177 nan 8.300 nan 0.000 0.475 104 M N -0.279 119.102 119.600 -0.365 0.000 2.117 104 M HA -0.211 4.277 4.480 0.014 0.000 0.262 104 M C 2.070 178.195 176.300 -0.292 0.000 1.065 104 M CA 1.919 56.997 55.300 -0.369 0.000 1.114 104 M CB -0.722 31.762 32.600 -0.194 0.000 1.361 104 M HN 0.142 nan 8.290 nan 0.000 0.408 105 E N 0.657 120.748 120.200 -0.182 0.000 2.118 105 E HA -0.185 4.173 4.350 0.014 0.000 0.195 105 E C 2.116 178.635 176.600 -0.134 0.000 0.992 105 E CA 1.339 57.670 56.400 -0.115 0.000 0.804 105 E CB -0.205 29.472 29.700 -0.038 0.000 0.741 105 E HN 0.520 nan 8.360 nan 0.000 0.458 106 A N 1.048 123.751 122.820 -0.194 0.000 1.902 106 A HA -0.172 4.156 4.320 0.014 0.000 0.217 106 A C 2.182 179.627 177.584 -0.232 0.000 1.181 106 A CA 1.150 53.087 52.037 -0.166 0.000 0.623 106 A CB -0.604 18.272 19.000 -0.207 0.000 0.818 106 A HN 0.133 nan 8.150 nan 0.000 0.443 107 L N -1.101 119.869 121.223 -0.422 0.000 2.056 107 L HA -0.156 4.193 4.340 0.014 0.000 0.207 107 L C 2.450 179.195 176.870 -0.208 0.000 1.078 107 L CA 1.480 56.097 54.840 -0.371 0.000 0.749 107 L CB -0.580 41.146 42.059 -0.556 0.000 0.901 107 L HN 0.400 nan 8.230 nan 0.000 0.433 108 E N 0.105 120.192 120.200 -0.188 0.000 2.331 108 E HA -0.167 4.191 4.350 0.014 0.000 0.199 108 E C 1.673 178.230 176.600 -0.073 0.000 1.008 108 E CA 0.928 57.261 56.400 -0.112 0.000 0.843 108 E CB -0.010 29.630 29.700 -0.100 0.000 0.761 108 E HN 0.472 nan 8.360 nan 0.000 0.507 109 A N -0.375 122.403 122.820 -0.071 0.000 2.423 109 A HA 0.410 4.738 4.320 0.014 0.000 0.246 109 A C 1.304 178.876 177.584 -0.021 0.000 1.278 109 A CA 0.414 52.431 52.037 -0.034 0.000 0.903 109 A CB -0.061 18.928 19.000 -0.019 0.000 0.997 109 A HN 0.229 nan 8.150 nan 0.000 0.510 110 G N -0.838 107.943 108.800 -0.032 0.000 2.198 110 G HA2 -0.033 3.935 3.960 0.014 0.000 0.257 110 G HA3 -0.033 3.935 3.960 0.014 0.000 0.257 110 G C 0.669 175.573 174.900 0.007 0.000 1.042 110 G CA 0.378 45.473 45.100 -0.007 0.000 0.791 110 G HN 1.296 nan 8.290 nan 0.000 0.502 111 G N -0.962 107.827 108.800 -0.018 0.000 2.588 111 G HA2 0.490 4.459 3.960 0.014 0.000 0.281 111 G HA3 0.490 4.459 3.960 0.014 0.000 0.281 111 G C -0.464 174.442 174.900 0.011 0.000 1.236 111 G CA 0.230 45.341 45.100 0.018 0.000 0.969 111 G HN 0.317 nan 8.290 nan 0.000 0.504 112 D N -0.494 119.952 120.400 0.078 0.000 2.193 112 D HA 0.275 4.924 4.640 0.014 0.000 0.244 112 D C 1.298 177.648 176.300 0.083 0.000 1.064 112 D CA -0.706 53.352 54.000 0.098 0.000 0.845 112 D CB 1.681 42.574 40.800 0.156 0.000 1.148 112 D HN 0.120 nan 8.370 nan 0.000 0.464 113 M N 3.063 122.597 119.600 -0.111 0.000 2.149 113 M HA -0.171 4.318 4.480 0.014 0.000 0.261 113 M C 1.686 177.997 176.300 0.018 0.000 1.064 113 M CA 1.807 57.005 55.300 -0.171 0.000 1.102 113 M CB -0.552 31.488 32.600 -0.933 0.000 1.369 113 M HN 0.406 nan 8.290 nan 0.000 0.408 114 S N -0.799 114.934 115.700 0.055 0.000 2.537 114 S HA -0.131 4.347 4.470 0.014 0.000 0.240 114 S C 1.666 176.338 174.600 0.120 0.000 0.981 114 S CA 1.056 59.332 58.200 0.126 0.000 0.948 114 S CB -0.887 62.428 63.200 0.193 0.000 0.759 114 S HN 0.683 nan 8.310 nan 0.000 0.531 115 M N 0.417 120.133 119.600 0.194 0.000 2.618 115 M HA 0.273 4.761 4.480 0.014 0.000 0.240 115 M C 1.827 178.204 176.300 0.128 0.000 1.123 115 M CA 0.256 55.706 55.300 0.250 0.000 1.060 115 M CB -0.397 32.489 32.600 0.477 0.000 1.535 115 M HN 0.394 nan 8.290 nan 0.000 0.507 116 I N 0.638 121.114 120.570 -0.157 0.000 2.185 116 I HA -0.265 3.913 4.170 0.014 0.000 0.246 116 I C 2.163 178.095 176.117 -0.309 0.000 1.088 116 I CA 1.782 62.664 61.300 -0.697 0.000 1.347 116 I CB -0.191 37.506 38.000 -0.504 0.000 1.041 116 I HN 0.329 nan 8.210 nan 0.000 0.415 117 G N -0.537 108.187 108.800 -0.126 0.000 2.432 117 G HA2 -0.250 3.719 3.960 0.014 0.000 0.219 117 G HA3 -0.250 3.719 3.960 0.014 0.000 0.219 117 G C 1.463 176.330 174.900 -0.057 0.000 1.135 117 G CA 0.519 45.573 45.100 -0.076 0.000 0.767 117 G HN 0.531 nan 8.290 nan 0.000 0.550 118 Q N -0.843 118.934 119.800 -0.039 0.000 2.369 118 Q HA 0.063 4.412 4.340 0.014 0.000 0.206 118 Q C 1.348 177.192 176.000 -0.260 0.000 0.963 118 Q CA 0.544 56.266 55.803 -0.135 0.000 0.894 118 Q CB -0.058 28.582 28.738 -0.162 0.000 0.965 118 Q HN 0.623 nan 8.270 nan 0.000 0.475 119 F N -0.866 119.000 119.950 -0.140 0.000 2.727 119 F HA 0.264 4.799 4.527 0.014 0.000 0.302 119 F C 1.362 177.112 175.800 -0.082 0.000 1.097 119 F CA 0.328 58.267 58.000 -0.102 0.000 1.330 119 F CB 0.894 39.817 39.000 -0.129 0.000 1.084 119 F HN 0.089 nan 8.300 nan 0.000 0.578 120 G N 0.624 109.443 108.800 0.033 0.000 2.143 120 G HA2 -0.274 3.695 3.960 0.014 0.000 0.249 120 G HA3 -0.274 3.695 3.960 0.014 0.000 0.249 120 G C 0.469 175.408 174.900 0.064 0.000 0.981 120 G CA 0.448 45.567 45.100 0.032 0.000 0.665 120 G HN 0.530 nan 8.290 nan 0.000 0.528 121 V N -2.489 117.454 119.914 0.049 0.000 2.991 121 V HA 0.686 4.814 4.120 0.014 0.000 0.355 121 V C 1.961 178.124 176.094 0.114 0.000 1.384 121 V CA 0.835 63.232 62.300 0.160 0.000 1.171 121 V CB -0.070 31.852 31.823 0.165 0.000 1.190 121 V HN 0.787 nan 8.190 nan 0.000 0.540 122 G N 1.159 109.966 108.800 0.010 0.000 2.505 122 G HA2 -0.346 3.623 3.960 0.014 0.000 0.220 122 G HA3 -0.346 3.623 3.960 0.014 0.000 0.220 122 G C 1.177 176.067 174.900 -0.016 0.000 1.145 122 G CA 1.531 46.614 45.100 -0.029 0.000 0.761 122 G HN 0.630 nan 8.290 nan 0.000 0.571 123 F N 0.858 120.685 119.950 -0.206 0.000 2.154 123 F HA -0.156 4.378 4.527 0.013 0.000 0.301 123 F C 2.289 177.906 175.800 -0.305 0.000 1.087 123 F CA 1.314 59.107 58.000 -0.344 0.000 1.274 123 F CB -0.259 38.390 39.000 -0.586 0.000 1.009 123 F HN 0.227 nan 8.300 nan 0.000 0.485 124 Y N 0.665 120.939 120.300 -0.044 0.000 2.574 124 Y HA -0.119 4.440 4.550 0.014 0.000 0.294 124 Y C 2.845 178.723 175.900 -0.037 0.000 1.142 124 Y CA 0.895 58.977 58.100 -0.030 0.000 1.314 124 Y CB -1.300 37.221 38.460 0.102 0.000 0.991 124 Y HN 0.239 nan 8.280 nan 0.000 0.555 125 S N 0.041 115.750 115.700 0.014 0.000 2.420 125 S HA -0.311 4.167 4.470 0.014 0.000 0.237 125 S C 2.291 176.851 174.600 -0.066 0.000 1.023 125 S CA 0.882 59.087 58.200 0.008 0.000 0.991 125 S CB -0.775 62.433 63.200 0.013 0.000 0.792 125 S HN 0.423 nan 8.310 nan 0.000 0.488 126 A N 0.752 123.421 122.820 -0.251 0.000 1.986 126 A HA -0.080 4.249 4.320 0.014 0.000 0.220 126 A C 1.845 179.122 177.584 -0.512 0.000 1.171 126 A CA 1.523 53.291 52.037 -0.447 0.000 0.640 126 A CB -1.158 17.415 19.000 -0.711 0.000 0.811 126 A HN 0.682 nan 8.150 nan 0.000 0.451 127 Y N -0.118 120.081 120.300 -0.169 0.000 2.616 127 Y HA 0.054 4.614 4.550 0.015 0.000 0.296 127 Y C 1.900 177.742 175.900 -0.097 0.000 1.154 127 Y CA 0.460 58.501 58.100 -0.098 0.000 1.325 127 Y CB -0.437 38.010 38.460 -0.021 0.000 1.007 127 Y HN 0.223 nan 8.280 nan 0.000 0.542 128 L N -0.742 120.463 121.223 -0.031 0.000 2.046 128 L HA -0.170 4.178 4.340 0.014 0.000 0.208 128 L C 2.142 178.939 176.870 -0.123 0.000 1.077 128 L CA 1.570 56.387 54.840 -0.038 0.000 0.747 128 L CB -0.526 41.532 42.059 -0.001 0.000 0.896 128 L HN 0.277 nan 8.230 nan 0.000 0.432 129 V N -4.572 115.147 119.914 -0.326 0.000 3.661 129 V HA 0.485 4.613 4.120 0.014 0.000 0.271 129 V C 0.678 176.572 176.094 -0.333 0.000 1.315 129 V CA 0.107 62.165 62.300 -0.404 0.000 1.072 129 V CB -0.024 31.271 31.823 -0.880 0.000 0.830 129 V HN 0.148 nan 8.190 nan 0.000 0.443 130 A N 1.462 124.094 122.820 -0.312 0.000 2.374 130 A HA 0.729 5.057 4.320 0.014 0.000 0.317 130 A C 0.188 177.748 177.584 -0.040 0.000 1.094 130 A CA 0.177 52.074 52.037 -0.234 0.000 0.765 130 A CB 1.628 20.421 19.000 -0.346 0.000 1.268 130 A HN 0.406 nan 8.150 nan 0.000 0.438 131 D N 0.049 120.483 120.400 0.056 0.000 2.407 131 D HA 0.141 4.789 4.640 0.014 0.000 0.208 131 D C 0.510 176.981 176.300 0.285 0.000 1.083 131 D CA 0.182 54.300 54.000 0.197 0.000 0.844 131 D CB 0.324 41.222 40.800 0.163 0.000 0.967 131 D HN 0.468 nan 8.370 nan 0.000 0.506 132 R N -0.094 120.549 120.500 0.239 0.000 2.626 132 R HA 0.590 4.939 4.340 0.014 0.000 0.274 132 R C -2.192 174.200 176.300 0.154 0.000 1.031 132 R CA -0.748 55.511 56.100 0.265 0.000 0.898 132 R CB 2.177 32.601 30.300 0.206 0.000 1.222 132 R HN -0.098 nan 8.270 nan 0.000 0.455 133 V N 2.207 122.260 119.914 0.233 0.000 2.709 133 V HA 0.528 4.657 4.120 0.014 0.000 0.308 133 V C -0.722 175.620 176.094 0.413 0.000 1.062 133 V CA -0.652 61.774 62.300 0.210 0.000 0.901 133 V CB 2.324 34.188 31.823 0.068 0.000 1.003 133 V HN 0.833 nan 8.190 nan 0.000 0.425 134 T N 3.631 118.377 114.554 0.321 0.000 2.840 134 T HA 0.576 4.934 4.350 0.014 0.000 0.287 134 T C -0.660 174.226 174.700 0.310 0.000 0.991 134 T CA -0.398 61.908 62.100 0.342 0.000 0.964 134 T CB 1.617 70.610 68.868 0.208 0.000 0.954 134 T HN 0.349 nan 8.240 nan 0.000 0.438 135 V N 4.048 124.190 119.914 0.380 0.000 2.378 135 V HA 0.452 4.580 4.120 0.014 0.000 0.288 135 V C 0.135 176.340 176.094 0.186 0.000 1.016 135 V CA -0.673 61.749 62.300 0.205 0.000 0.840 135 V CB 1.590 33.435 31.823 0.037 0.000 0.994 135 V HN 0.965 nan 8.190 nan 0.000 0.431 136 T N 3.702 118.328 114.554 0.120 0.000 2.758 136 T HA 0.562 4.921 4.350 0.014 0.000 0.285 136 T C -0.175 174.563 174.700 0.064 0.000 0.981 136 T CA -0.302 61.861 62.100 0.105 0.000 0.965 136 T CB 1.395 70.311 68.868 0.080 0.000 0.927 136 T HN 0.621 nan 8.240 nan 0.000 0.448 137 S N 2.084 117.830 115.700 0.076 0.000 2.549 137 S HA 0.734 5.212 4.470 0.014 0.000 0.280 137 S C -1.526 173.110 174.600 0.059 0.000 1.109 137 S CA -0.857 57.370 58.200 0.044 0.000 0.905 137 S CB 1.363 64.572 63.200 0.015 0.000 1.081 137 S HN 0.614 nan 8.310 nan 0.000 0.477 138 K N 2.988 123.405 120.400 0.029 0.000 2.578 138 K HA 0.429 4.758 4.320 0.014 0.000 0.250 138 K C -1.263 175.347 176.600 0.017 0.000 0.955 138 K CA -0.528 55.775 56.287 0.026 0.000 0.825 138 K CB 1.077 33.578 32.500 0.001 0.000 1.151 138 K HN 0.601 nan 8.250 nan 0.000 0.432 139 N N 3.323 122.042 118.700 0.032 0.000 2.417 139 N HA 0.191 4.940 4.740 0.014 0.000 0.300 139 N C -0.069 175.453 175.510 0.020 0.000 1.102 139 N CA -0.313 52.748 53.050 0.019 0.000 0.886 139 N CB 1.272 39.772 38.487 0.023 0.000 1.203 139 N HN 0.573 nan 8.380 nan 0.000 0.496 140 N N 0.646 119.352 118.700 0.009 0.000 2.192 140 N HA -0.163 4.586 4.740 0.014 0.000 0.188 140 N C 1.286 176.806 175.510 0.017 0.000 1.013 140 N CA 1.382 54.437 53.050 0.009 0.000 0.863 140 N CB -0.182 38.307 38.487 0.005 0.000 0.990 140 N HN 0.676 nan 8.380 nan 0.000 0.430 141 S N -1.451 114.262 115.700 0.023 0.000 2.593 141 S HA 0.107 4.585 4.470 0.014 0.000 0.217 141 S C 0.170 174.798 174.600 0.047 0.000 0.966 141 S CA -0.257 57.960 58.200 0.029 0.000 0.914 141 S CB 0.465 63.679 63.200 0.024 0.000 0.776 141 S HN 0.087 nan 8.310 nan 0.000 0.523 142 D N -0.079 120.358 120.400 0.062 0.000 2.664 142 D HA 0.323 4.972 4.640 0.014 0.000 0.292 142 D C -1.010 175.339 176.300 0.083 0.000 1.214 142 D CA -0.472 53.592 54.000 0.107 0.000 0.932 142 D CB 1.489 42.390 40.800 0.169 0.000 1.420 142 D HN 0.016 nan 8.370 nan 0.000 0.471 143 E N -0.360 119.890 120.200 0.083 0.000 2.351 143 E HA 0.344 4.702 4.350 0.014 0.000 0.255 143 E C -0.077 176.398 176.600 -0.208 0.000 1.188 143 E CA -0.400 55.942 56.400 -0.097 0.000 0.940 143 E CB 0.461 30.042 29.700 -0.198 0.000 1.094 143 E HN 0.423 nan 8.360 nan 0.000 0.474 144 S N 0.113 115.644 115.700 -0.282 0.000 2.565 144 S HA 0.460 4.938 4.470 0.014 0.000 0.274 144 S C -0.756 173.554 174.600 -0.483 0.000 1.309 144 S CA -0.487 57.583 58.200 -0.216 0.000 1.043 144 S CB 0.218 63.354 63.200 -0.107 0.000 0.939 144 S HN 0.371 nan 8.310 nan 0.000 0.504 145 Y N -0.001 120.336 120.300 0.062 0.000 2.576 145 Y HA 0.604 5.163 4.550 0.014 0.000 0.346 145 Y C -0.486 175.479 175.900 0.108 0.000 1.018 145 Y CA -1.223 56.931 58.100 0.090 0.000 1.050 145 Y CB 2.070 40.593 38.460 0.105 0.000 1.280 145 Y HN 0.550 nan 8.280 nan 0.000 0.474 146 V N 1.326 121.421 119.914 0.302 0.000 2.409 146 V HA 0.204 4.333 4.120 0.014 0.000 0.291 146 V C -1.116 175.181 176.094 0.339 0.000 1.020 146 V CA -1.016 61.442 62.300 0.264 0.000 0.848 146 V CB 1.221 33.153 31.823 0.181 0.000 0.990 146 V HN 0.802 nan 8.190 nan 0.000 0.430 147 W N 4.708 126.095 121.300 0.145 0.000 2.417 147 W HA 0.657 5.324 4.660 0.011 0.000 0.317 147 W C -0.110 176.524 176.519 0.192 0.000 1.121 147 W CA -0.093 57.349 57.345 0.162 0.000 1.208 147 W CB 0.983 30.469 29.460 0.043 0.000 1.253 147 W HN 0.647 nan 8.180 nan 0.000 0.533 148 E N 4.116 124.258 120.200 -0.097 0.000 2.321 148 E HA 0.466 4.824 4.350 0.014 0.000 0.278 148 E C -1.771 174.602 176.600 -0.378 0.000 0.902 148 E CA -0.637 55.721 56.400 -0.069 0.000 0.758 148 E CB 2.085 31.821 29.700 0.060 0.000 1.213 148 E HN 0.272 nan 8.360 nan 0.000 0.426 149 S N 1.572 117.191 115.700 -0.137 0.000 2.533 149 S HA 0.354 4.832 4.470 0.014 0.000 0.271 149 S C -0.889 173.893 174.600 0.302 0.000 1.143 149 S CA -0.541 57.686 58.200 0.044 0.000 0.891 149 S CB 1.638 64.902 63.200 0.106 0.000 1.105 149 S HN 0.376 nan 8.310 nan 0.000 0.468 150 S N 2.586 118.420 115.700 0.223 0.000 2.574 150 S HA 0.504 4.983 4.470 0.014 0.000 0.242 150 S C 0.785 175.462 174.600 0.127 0.000 0.982 150 S CA 0.173 58.517 58.200 0.241 0.000 0.977 150 S CB 0.472 63.767 63.200 0.158 0.000 0.814 150 S HN 1.844 nan 8.310 nan 0.000 0.464 151 A N 0.648 123.502 122.820 0.056 0.000 2.872 151 A HA -0.159 4.170 4.320 0.014 0.000 0.273 151 A C 1.297 178.885 177.584 0.006 0.000 1.442 151 A CA 0.843 52.815 52.037 -0.108 0.000 0.801 151 A CB -1.959 16.797 19.000 -0.407 0.000 1.031 151 A HN 0.765 nan 8.150 nan 0.000 0.582 152 G N -1.946 106.910 108.800 0.094 0.000 3.284 152 G HA2 0.533 4.501 3.960 0.014 0.000 0.236 152 G HA3 0.533 4.501 3.960 0.014 0.000 0.236 152 G C 1.598 176.560 174.900 0.103 0.000 1.158 152 G CA 1.389 46.532 45.100 0.073 0.000 0.774 152 G HN 2.294 nan 8.290 nan 0.000 0.545 153 G N -0.719 108.203 108.800 0.204 0.000 2.201 153 G HA2 -0.110 3.859 3.960 0.014 0.000 0.212 153 G HA3 -0.110 3.859 3.960 0.014 0.000 0.212 153 G C 0.390 175.487 174.900 0.330 0.000 0.994 153 G CA 0.649 45.909 45.100 0.267 0.000 0.644 153 G HN 1.425 nan 8.290 nan 0.000 0.508 154 T N -1.094 113.588 114.554 0.214 0.000 2.883 154 T HA 0.825 5.183 4.350 0.014 0.000 0.296 154 T C -0.520 174.092 174.700 -0.147 0.000 1.117 154 T CA -0.333 61.713 62.100 -0.090 0.000 1.006 154 T CB 2.590 71.370 68.868 -0.147 0.000 1.191 154 T HN 1.517 nan 8.240 nan 0.000 0.508 155 F N -0.940 118.709 119.950 -0.502 0.000 2.620 155 F HA 0.861 5.396 4.527 0.013 0.000 0.320 155 F C -0.275 175.325 175.800 -0.333 0.000 1.069 155 F CA -1.062 56.595 58.000 -0.572 0.000 0.953 155 F CB 1.430 39.780 39.000 -1.084 0.000 1.322 155 F HN 0.863 nan 8.300 nan 0.000 0.479 156 T N 0.410 114.874 114.554 -0.151 0.000 2.918 156 T HA 0.737 5.095 4.350 0.014 0.000 0.286 156 T C -0.923 173.850 174.700 0.121 0.000 1.026 156 T CA -0.738 61.335 62.100 -0.045 0.000 1.031 156 T CB 1.731 70.579 68.868 -0.034 0.000 1.046 156 T HN 0.620 nan 8.240 nan 0.000 0.479 157 I N 2.509 123.211 120.570 0.221 0.000 2.382 157 I HA 0.356 4.534 4.170 0.014 0.000 0.286 157 I C 0.003 176.270 176.117 0.250 0.000 1.002 157 I CA -0.452 61.021 61.300 0.287 0.000 1.135 157 I CB 1.332 39.528 38.000 0.326 0.000 1.288 157 I HN 0.807 nan 8.210 nan 0.000 0.448 158 T N 4.446 119.152 114.554 0.253 0.000 2.797 158 T HA 0.448 4.806 4.350 0.014 0.000 0.279 158 T C -0.081 174.763 174.700 0.239 0.000 0.991 158 T CA -0.477 61.742 62.100 0.199 0.000 0.979 158 T CB 1.849 70.791 68.868 0.123 0.000 0.943 158 T HN 0.581 nan 8.240 nan 0.000 0.444 159 S N 2.020 117.837 115.700 0.194 0.000 2.542 159 S HA 0.808 5.287 4.470 0.014 0.000 0.293 159 S C -0.532 174.087 174.600 0.033 0.000 1.089 159 S CA -0.659 57.599 58.200 0.097 0.000 0.961 159 S CB 1.235 64.539 63.200 0.175 0.000 1.062 159 S HN 0.893 nan 8.310 nan 0.000 0.483 160 T N 1.677 116.212 114.554 -0.031 0.000 2.893 160 T HA 0.632 4.991 4.350 0.014 0.000 0.291 160 T C -2.236 172.452 174.700 -0.020 0.000 1.028 160 T CA -1.727 60.336 62.100 -0.060 0.000 0.995 160 T CB 1.735 70.559 68.868 -0.073 0.000 1.051 160 T HN 0.389 nan 8.240 nan 0.000 0.470 161 P HA 0.040 nan 4.420 nan 0.000 0.218 161 P C 0.019 177.333 177.300 0.023 0.000 1.152 161 P CA 0.807 63.960 63.100 0.087 0.000 0.826 161 P CB 0.132 31.941 31.700 0.181 0.000 0.790 162 E N 0.717 120.914 120.200 -0.006 0.000 2.046 162 E HA 0.309 4.668 4.350 0.014 0.000 0.279 162 E C -0.130 176.451 176.600 -0.033 0.000 0.989 162 E CA -0.396 55.993 56.400 -0.017 0.000 0.798 162 E CB 0.604 30.294 29.700 -0.017 0.000 1.086 162 E HN 0.162 nan 8.360 nan 0.000 0.399 163 S N 1.850 117.524 115.700 -0.043 0.000 2.607 163 S HA 0.272 4.750 4.470 0.014 0.000 0.303 163 S C -0.231 174.342 174.600 -0.045 0.000 1.086 163 S CA -1.271 56.895 58.200 -0.058 0.000 0.995 163 S CB 1.450 64.586 63.200 -0.108 0.000 1.084 163 S HN 0.586 nan 8.310 nan 0.000 0.507 164 D N 0.346 120.724 120.400 -0.037 0.000 2.419 164 D HA -0.050 4.598 4.640 0.014 0.000 0.236 164 D C 0.156 176.440 176.300 -0.028 0.000 1.165 164 D CA -0.188 53.797 54.000 -0.025 0.000 0.882 164 D CB 0.465 41.256 40.800 -0.015 0.000 1.201 164 D HN 0.382 nan 8.370 nan 0.000 0.443 165 M N 1.241 120.829 119.600 -0.020 0.000 2.337 165 M HA 0.056 4.544 4.480 0.014 0.000 0.256 165 M C 0.484 176.775 176.300 -0.014 0.000 1.075 165 M CA -0.083 55.206 55.300 -0.018 0.000 1.024 165 M CB -0.439 32.152 32.600 -0.014 0.000 1.429 165 M HN 0.417 nan 8.290 nan 0.000 0.497 166 K N 2.270 122.662 120.400 -0.013 0.000 2.349 166 K HA 0.101 4.429 4.320 0.014 0.000 0.289 166 K C 0.302 176.894 176.600 -0.014 0.000 1.064 166 K CA -0.147 56.133 56.287 -0.013 0.000 0.947 166 K CB 0.718 33.212 32.500 -0.011 0.000 1.007 166 K HN 0.095 nan 8.250 nan 0.000 0.478 167 R N 3.007 123.497 120.500 -0.016 0.000 2.583 167 R HA 0.094 4.442 4.340 0.014 0.000 0.274 167 R C 0.064 176.348 176.300 -0.028 0.000 0.998 167 R CA 1.339 57.427 56.100 -0.019 0.000 1.081 167 R CB 0.116 30.403 30.300 -0.022 0.000 0.940 167 R HN 0.957 nan 8.270 nan 0.000 0.413 168 G N 1.460 110.242 108.800 -0.029 0.000 2.293 168 G HA2 -0.038 3.930 3.960 0.014 0.000 0.282 168 G HA3 -0.038 3.930 3.960 0.014 0.000 0.282 168 G C -1.422 173.458 174.900 -0.033 0.000 1.299 168 G CA -0.495 44.580 45.100 -0.042 0.000 1.018 168 G HN 0.616 nan 8.290 nan 0.000 0.478 169 T N 0.732 115.263 114.554 -0.038 0.000 2.993 169 T HA 0.692 5.050 4.350 0.014 0.000 0.312 169 T C -0.583 174.107 174.700 -0.017 0.000 1.115 169 T CA -0.703 61.379 62.100 -0.030 0.000 1.027 169 T CB 1.708 70.540 68.868 -0.058 0.000 1.116 169 T HN 0.675 nan 8.240 nan 0.000 0.464 170 R N 2.319 122.823 120.500 0.007 0.000 2.480 170 R HA 0.578 4.927 4.340 0.014 0.000 0.306 170 R C -0.751 175.575 176.300 0.043 0.000 0.958 170 R CA -0.942 55.170 56.100 0.021 0.000 0.861 170 R CB 1.549 31.866 30.300 0.029 0.000 1.171 170 R HN 0.430 nan 8.270 nan 0.000 0.445 171 I N 2.791 123.388 120.570 0.044 0.000 2.339 171 I HA 0.259 4.437 4.170 0.014 0.000 0.290 171 I C -0.007 176.149 176.117 0.065 0.000 0.994 171 I CA -0.356 60.987 61.300 0.072 0.000 1.191 171 I CB 1.538 39.580 38.000 0.070 0.000 1.343 171 I HN 0.505 nan 8.210 nan 0.000 0.458 172 T N 7.253 121.857 114.554 0.084 0.000 2.792 172 T HA 0.566 4.925 4.350 0.014 0.000 0.280 172 T C -0.255 174.479 174.700 0.057 0.000 0.990 172 T CA -0.436 61.706 62.100 0.072 0.000 0.960 172 T CB 1.588 70.507 68.868 0.084 0.000 0.939 172 T HN 0.136 nan 8.240 nan 0.000 0.439 173 L N 3.609 124.842 121.223 0.017 0.000 2.287 173 L HA 0.323 4.672 4.340 0.014 0.000 0.287 173 L C 0.446 177.325 176.870 0.014 0.000 1.022 173 L CA -0.537 54.275 54.840 -0.047 0.000 0.814 173 L CB 0.851 42.813 42.059 -0.160 0.000 1.217 173 L HN 0.666 nan 8.230 nan 0.000 0.420 174 H N 5.202 124.247 119.070 -0.042 0.000 2.846 174 H HA 0.262 4.824 4.556 0.009 0.000 0.278 174 H C -0.588 174.715 175.328 -0.042 0.000 1.117 174 H CA -0.659 55.379 56.048 -0.016 0.000 1.406 174 H CB 0.581 30.353 29.762 0.017 0.000 1.445 174 H HN 0.479 nan 8.280 nan 0.000 0.469 175 L N 5.459 126.437 121.223 -0.408 0.000 2.453 175 L HA 0.062 4.411 4.340 0.014 0.000 0.272 175 L C 0.863 177.517 176.870 -0.359 0.000 1.182 175 L CA 0.062 54.714 54.840 -0.314 0.000 0.858 175 L CB 0.507 42.464 42.059 -0.170 0.000 1.120 175 L HN 0.521 nan 8.230 nan 0.000 0.474 176 K N 2.299 122.581 120.400 -0.197 0.000 2.380 176 K HA -0.025 4.303 4.320 0.014 0.000 0.267 176 K C 1.052 177.602 176.600 -0.083 0.000 0.990 176 K CA -0.180 56.041 56.287 -0.109 0.000 0.946 176 K CB 0.594 33.064 32.500 -0.051 0.000 0.937 176 K HN 0.536 nan 8.250 nan 0.000 0.491 177 E N 1.385 121.559 120.200 -0.043 0.000 2.172 177 E HA -0.290 4.068 4.350 0.014 0.000 0.213 177 E C 0.807 177.398 176.600 -0.015 0.000 1.051 177 E CA 2.180 58.568 56.400 -0.020 0.000 0.860 177 E CB -0.012 29.691 29.700 0.006 0.000 0.755 177 E HN 0.631 nan 8.360 nan 0.000 0.462 178 D N -0.892 119.506 120.400 -0.005 0.000 2.358 178 D HA -0.043 4.605 4.640 0.014 0.000 0.224 178 D C 0.668 176.970 176.300 0.003 0.000 1.123 178 D CA 0.185 54.187 54.000 0.002 0.000 0.833 178 D CB 0.247 41.059 40.800 0.019 0.000 0.946 178 D HN 0.063 nan 8.370 nan 0.000 0.505 179 Q N -0.228 119.575 119.800 0.005 0.000 2.135 179 Q HA 0.214 4.563 4.340 0.014 0.000 0.222 179 Q C 1.153 177.184 176.000 0.052 0.000 0.808 179 Q CA -0.244 55.597 55.803 0.064 0.000 1.049 179 Q CB 0.685 29.479 28.738 0.093 0.000 1.168 179 Q HN 0.164 nan 8.270 nan 0.000 0.483 180 M N 0.974 120.566 119.600 -0.014 0.000 2.426 180 M HA -0.177 4.311 4.480 0.014 0.000 0.261 180 M C 1.866 178.132 176.300 -0.056 0.000 1.068 180 M CA 1.312 56.598 55.300 -0.023 0.000 1.066 180 M CB -0.746 31.838 32.600 -0.027 0.000 1.399 180 M HN 0.382 nan 8.290 nan 0.000 0.449 181 E N -0.786 119.319 120.200 -0.157 0.000 2.268 181 E HA -0.217 4.142 4.350 0.014 0.000 0.195 181 E C 0.978 177.401 176.600 -0.294 0.000 0.995 181 E CA 1.193 57.434 56.400 -0.265 0.000 0.836 181 E CB -0.590 28.867 29.700 -0.404 0.000 0.763 181 E HN 0.506 nan 8.360 nan 0.000 0.491 182 Y N 0.831 121.157 120.300 0.044 0.000 2.553 182 Y HA 0.168 4.725 4.550 0.011 0.000 0.303 182 Y C 1.654 177.593 175.900 0.066 0.000 1.194 182 Y CA 0.298 58.454 58.100 0.093 0.000 1.305 182 Y CB 0.044 38.616 38.460 0.187 0.000 1.045 182 Y HN 0.028 nan 8.280 nan 0.000 0.514 183 L N -0.399 120.891 121.223 0.112 0.000 2.592 183 L HA 0.097 4.445 4.340 0.014 0.000 0.227 183 L C 0.297 177.193 176.870 0.044 0.000 1.127 183 L CA 0.192 55.077 54.840 0.074 0.000 0.884 183 L CB 0.086 42.171 42.059 0.044 0.000 1.065 183 L HN 0.012 nan 8.230 nan 0.000 0.457 184 E N 1.312 121.526 120.200 0.024 0.000 2.167 184 E HA 0.155 4.514 4.350 0.014 0.000 0.284 184 E C -1.613 174.997 176.600 0.017 0.000 1.016 184 E CA -2.118 54.285 56.400 0.005 0.000 0.817 184 E CB 1.275 30.959 29.700 -0.027 0.000 1.080 184 E HN -0.062 nan 8.360 nan 0.000 0.397 185 P HA -0.138 nan 4.420 nan 0.000 0.220 185 P C 1.277 178.586 177.300 0.014 0.000 1.148 185 P CA 0.985 64.098 63.100 0.021 0.000 0.803 185 P CB 0.502 32.212 31.700 0.016 0.000 0.782 186 R N -0.123 120.379 120.500 0.003 0.000 2.062 186 R HA -0.095 4.253 4.340 0.014 0.000 0.229 186 R C 2.616 178.914 176.300 -0.004 0.000 1.128 186 R CA 1.157 57.255 56.100 -0.003 0.000 0.960 186 R CB -0.310 29.983 30.300 -0.011 0.000 0.855 186 R HN -0.100 nan 8.270 nan 0.000 0.432 187 R N 0.737 121.232 120.500 -0.009 0.000 2.097 187 R HA -0.141 4.208 4.340 0.014 0.000 0.236 187 R C 2.177 178.501 176.300 0.039 0.000 1.135 187 R CA 1.858 57.954 56.100 -0.007 0.000 0.934 187 R CB -0.765 29.501 30.300 -0.056 0.000 0.846 187 R HN 0.242 nan 8.270 nan 0.000 0.431 188 L N 0.343 121.603 121.223 0.062 0.000 2.042 188 L HA -0.191 4.158 4.340 0.014 0.000 0.210 188 L C 2.688 179.581 176.870 0.037 0.000 1.076 188 L CA 1.895 56.781 54.840 0.076 0.000 0.749 188 L CB -0.529 41.579 42.059 0.082 0.000 0.893 188 L HN 0.261 nan 8.230 nan 0.000 0.432 189 K N -0.210 120.203 120.400 0.021 0.000 2.057 189 K HA -0.181 4.147 4.320 0.014 0.000 0.207 189 K C 2.131 178.725 176.600 -0.009 0.000 1.049 189 K CA 1.227 57.518 56.287 0.006 0.000 0.931 189 K CB 0.123 32.624 32.500 0.003 0.000 0.714 189 K HN 0.211 nan 8.250 nan 0.000 0.440 190 E N 0.820 121.012 120.200 -0.013 0.000 2.072 190 E HA -0.165 4.194 4.350 0.014 0.000 0.191 190 E C 2.115 178.680 176.600 -0.059 0.000 0.985 190 E CA 0.757 57.137 56.400 -0.034 0.000 0.801 190 E CB -0.172 29.510 29.700 -0.029 0.000 0.750 190 E HN 0.357 nan 8.360 nan 0.000 0.452 191 L N 0.527 121.734 121.223 -0.026 0.000 2.042 191 L HA -0.188 4.160 4.340 0.014 0.000 0.210 191 L C 2.509 179.345 176.870 -0.055 0.000 1.076 191 L CA 0.979 55.800 54.840 -0.031 0.000 0.749 191 L CB -0.360 41.734 42.059 0.059 0.000 0.893 191 L HN 0.115 nan 8.230 nan 0.000 0.432 192 I N -0.324 120.240 120.570 -0.010 0.000 2.142 192 I HA -0.326 3.852 4.170 0.014 0.000 0.240 192 I C 2.540 178.637 176.117 -0.034 0.000 1.078 192 I CA 1.401 62.706 61.300 0.007 0.000 1.343 192 I CB -0.306 37.700 38.000 0.010 0.000 1.046 192 I HN 0.171 nan 8.210 nan 0.000 0.405 193 K N 0.825 121.193 120.400 -0.053 0.000 2.074 193 K HA -0.285 4.043 4.320 0.014 0.000 0.209 193 K C 2.146 178.673 176.600 -0.121 0.000 1.048 193 K CA 1.695 57.943 56.287 -0.065 0.000 0.926 193 K CB -0.265 32.203 32.500 -0.054 0.000 0.713 193 K HN 0.196 nan 8.250 nan 0.000 0.444 194 K N 0.379 120.644 120.400 -0.225 0.000 2.160 194 K HA -0.209 4.120 4.320 0.014 0.000 0.206 194 K C 1.165 177.484 176.600 -0.470 0.000 1.047 194 K CA 1.826 57.880 56.287 -0.388 0.000 0.930 194 K CB 0.005 32.178 32.500 -0.546 0.000 0.720 194 K HN 0.422 nan 8.250 nan 0.000 0.450 195 H N -2.352 116.702 119.070 -0.026 0.000 2.885 195 H HA 0.263 4.827 4.556 0.013 0.000 0.260 195 H C 2.155 177.470 175.328 -0.022 0.000 0.985 195 H CA 0.448 56.479 56.048 -0.028 0.000 1.210 195 H CB 0.474 30.210 29.762 -0.043 0.000 1.466 195 H HN 0.270 nan 8.280 nan 0.000 0.493 196 S N 1.451 117.177 115.700 0.043 0.000 2.402 196 S HA -0.297 4.182 4.470 0.014 0.000 0.233 196 S C 2.198 176.805 174.600 0.013 0.000 1.030 196 S CA 2.025 60.240 58.200 0.025 0.000 1.003 196 S CB -0.745 62.457 63.200 0.003 0.000 0.813 196 S HN 0.624 nan 8.310 nan 0.000 0.477 197 E N -0.572 119.630 120.200 0.003 0.000 2.171 197 E HA 0.017 4.375 4.350 0.014 0.000 0.197 197 E C 1.932 178.533 176.600 0.003 0.000 0.997 197 E CA 1.946 58.345 56.400 -0.003 0.000 0.810 197 E CB -1.701 27.994 29.700 -0.007 0.000 0.738 197 E HN 1.364 nan 8.360 nan 0.000 0.467 198 F N -0.093 119.869 119.950 0.021 0.000 2.765 198 F HA 0.592 5.128 4.527 0.014 0.000 0.302 198 F C 0.871 176.677 175.800 0.010 0.000 1.111 198 F CA -0.196 57.815 58.000 0.019 0.000 1.359 198 F CB 0.253 39.276 39.000 0.039 0.000 1.097 198 F HN 0.169 nan 8.300 nan 0.000 0.577 199 I N 0.760 121.333 120.570 0.005 0.000 2.478 199 I HA 0.370 4.548 4.170 0.014 0.000 0.287 199 I C 0.986 177.070 176.117 -0.054 0.000 1.042 199 I CA -0.581 60.725 61.300 0.010 0.000 1.067 199 I CB 1.122 39.156 38.000 0.057 0.000 1.233 199 I HN 0.067 nan 8.210 nan 0.000 0.431 200 G N 6.172 114.867 108.800 -0.174 0.000 3.424 200 G HA2 0.197 4.165 3.960 0.014 0.000 0.263 200 G HA3 0.197 4.165 3.960 0.014 0.000 0.263 200 G C -0.373 174.127 174.900 -0.667 0.000 1.310 200 G CA 0.202 45.079 45.100 -0.371 0.000 1.089 200 G HN 0.479 nan 8.290 nan 0.000 0.534 201 Y N -1.278 119.003 120.300 -0.031 0.000 2.524 201 Y HA 0.317 4.876 4.550 0.014 0.000 0.347 201 Y C -0.256 175.629 175.900 -0.024 0.000 1.005 201 Y CA -1.533 56.547 58.100 -0.033 0.000 1.025 201 Y CB 1.682 40.117 38.460 -0.041 0.000 1.275 201 Y HN 0.053 nan 8.280 nan 0.000 0.460 202 D N 1.992 122.468 120.400 0.127 0.000 2.455 202 D HA 0.253 4.902 4.640 0.014 0.000 0.241 202 D C -0.928 175.413 176.300 0.068 0.000 1.138 202 D CA 0.535 54.576 54.000 0.068 0.000 0.877 202 D CB 0.510 41.337 40.800 0.046 0.000 1.187 202 D HN 0.380 nan 8.370 nan 0.000 0.451 203 I N 3.176 123.772 120.570 0.044 0.000 2.382 203 I HA 0.218 4.396 4.170 0.014 0.000 0.285 203 I C -0.018 176.112 176.117 0.021 0.000 1.007 203 I CA -0.664 60.656 61.300 0.032 0.000 1.142 203 I CB 1.516 39.534 38.000 0.030 0.000 1.289 203 I HN 0.385 nan 8.210 nan 0.000 0.453 204 E N 6.347 126.557 120.200 0.017 0.000 2.156 204 E HA 0.362 4.720 4.350 0.014 0.000 0.279 204 E C -1.280 175.329 176.600 0.014 0.000 0.965 204 E CA -0.971 55.438 56.400 0.014 0.000 0.789 204 E CB 1.658 31.366 29.700 0.012 0.000 1.098 204 E HN 0.434 nan 8.360 nan 0.000 0.397 205 L N 5.437 126.669 121.223 0.015 0.000 2.281 205 L HA 0.263 4.611 4.340 0.014 0.000 0.285 205 L C -0.819 176.062 176.870 0.017 0.000 1.074 205 L CA -0.148 54.703 54.840 0.018 0.000 0.817 205 L CB 0.936 43.007 42.059 0.019 0.000 1.168 205 L HN 0.615 nan 8.230 nan 0.000 0.434 206 M N 6.490 126.102 119.600 0.020 0.000 2.094 206 M HA 0.276 4.764 4.480 0.014 0.000 0.348 206 M C -0.567 175.746 176.300 0.021 0.000 1.267 206 M CA -0.361 54.950 55.300 0.018 0.000 1.125 206 M CB 0.589 33.200 32.600 0.018 0.000 1.527 206 M HN 0.223 nan 8.290 nan 0.000 0.447 207 V N 4.556 124.480 119.914 0.017 0.000 2.530 207 V HA 0.125 4.253 4.120 0.014 0.000 0.282 207 V C 0.889 176.993 176.094 0.016 0.000 1.048 207 V CA -0.577 61.733 62.300 0.017 0.000 0.997 207 V CB 0.371 32.202 31.823 0.013 0.000 0.987 207 V HN 0.736 nan 8.190 nan 0.000 0.477 208 E N 0.000 120.210 120.200 0.017 0.000 2.725 208 E HA 0.000 4.358 4.350 0.014 0.000 0.291 208 E CA 0.000 56.410 56.400 0.016 0.000 0.976 208 E CB 0.000 29.711 29.700 0.019 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440