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 1cuj_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYCQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.303 176.300 0.005 0.000 0.893 17 R CA 0.000 56.100 56.100 0.000 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 18 T N -1.857 112.702 114.554 0.007 0.000 3.113 18 T HA 0.085 nan 4.350 nan 0.000 0.256 18 T C -0.664 174.052 174.700 0.027 0.000 1.131 18 T CA 0.839 62.949 62.100 0.018 0.000 1.074 18 T CB 0.264 69.143 68.868 0.018 0.000 0.944 18 T HN 0.027 8.270 8.240 0.005 0.000 0.516 19 T N 3.717 118.282 114.554 0.018 0.000 2.812 19 T HA 0.170 nan 4.350 nan 0.000 0.282 19 T C -1.223 173.485 174.700 0.013 0.000 0.990 19 T CA -0.082 62.028 62.100 0.017 0.000 0.960 19 T CB 1.193 70.064 68.868 0.005 0.000 0.948 19 T HN -0.369 7.845 8.240 0.011 0.032 0.438 20 R N 4.357 124.868 120.500 0.018 0.000 2.533 20 R HA 0.217 nan 4.340 nan 0.000 0.288 20 R C -1.867 174.428 176.300 -0.008 0.000 1.039 20 R CA -1.193 54.913 56.100 0.010 0.000 0.909 20 R CB 3.156 33.480 30.300 0.041 0.000 1.195 20 R HN 0.199 8.635 8.270 0.023 -0.152 0.438 21 D N 5.280 125.653 120.400 -0.045 0.000 2.963 21 D HA 0.250 nan 4.640 nan 0.000 0.361 21 D C -0.306 175.902 176.300 -0.153 0.000 1.317 21 D CA -0.111 53.843 54.000 -0.078 0.000 0.832 21 D CB 1.205 41.961 40.800 -0.074 0.000 1.135 21 D HN 0.482 8.821 8.370 -0.051 0.000 0.476 22 D N 1.574 121.875 120.400 -0.166 0.000 2.178 22 D HA -0.191 nan 4.640 nan 0.000 0.202 22 D C 1.667 177.544 176.300 -0.705 0.000 0.974 22 D CA 3.535 57.303 54.000 -0.387 0.000 0.841 22 D CB -0.152 40.502 40.800 -0.244 0.000 0.953 22 D HN 0.165 8.489 8.370 -0.078 0.000 0.478 23 L N -1.134 119.888 121.223 -0.335 0.000 2.044 23 L HA -0.242 nan 4.340 nan 0.000 0.205 23 L C 1.096 177.801 176.870 -0.276 0.000 1.075 23 L CA 3.333 58.025 54.840 -0.248 0.000 0.747 23 L CB -0.208 41.876 42.059 0.043 0.000 0.903 23 L HN -0.361 7.782 8.230 -0.145 0.000 0.435 24 I N -2.423 118.032 120.570 -0.191 0.000 2.286 24 I HA -0.505 nan 4.170 nan 0.000 0.248 24 I C 1.780 177.787 176.117 -0.184 0.000 1.115 24 I CA 3.304 64.519 61.300 -0.142 0.000 1.392 24 I CB -0.303 37.638 38.000 -0.099 0.000 1.065 24 I HN -0.407 7.706 8.210 -0.162 0.000 0.418 25 N N -2.340 116.205 118.700 -0.258 0.000 2.424 25 N HA -0.033 nan 4.740 nan 0.000 0.178 25 N C 0.924 176.241 175.510 -0.321 0.000 1.060 25 N CA 0.387 53.292 53.050 -0.240 0.000 0.901 25 N CB 0.083 38.442 38.487 -0.213 0.000 0.979 25 N HN -0.185 8.024 8.380 -0.284 0.000 0.451 26 G N 0.659 109.097 108.800 -0.602 0.000 2.491 26 G HA2 -0.071 nan 3.960 nan 0.000 0.242 26 G HA3 -0.071 nan 3.960 nan 0.000 0.242 26 G C -2.106 172.671 174.900 -0.204 0.000 1.266 26 G CA -0.350 44.286 45.100 -0.772 0.000 0.844 26 G HN -0.549 7.162 8.290 -0.689 0.166 0.571 27 N N 0.859 119.599 118.700 0.066 0.000 2.444 27 N HA 0.004 nan 4.740 nan 0.000 0.271 27 N C 0.834 176.509 175.510 0.275 0.000 1.069 27 N CA 0.686 53.824 53.050 0.147 0.000 0.965 27 N CB 1.221 39.781 38.487 0.122 0.000 1.092 27 N HN 0.109 8.559 8.380 0.116 0.000 0.476 28 S N 6.256 122.071 115.700 0.190 0.000 2.400 28 S HA -0.298 nan 4.470 nan 0.000 0.232 28 S C 1.198 175.870 174.600 0.121 0.000 1.025 28 S CA 2.850 61.153 58.200 0.172 0.000 0.993 28 S CB 0.146 63.409 63.200 0.106 0.000 0.808 28 S HN 0.770 9.156 8.310 0.128 0.000 0.478 29 A N -1.378 121.502 122.820 0.100 0.000 2.168 29 A HA 0.008 nan 4.320 nan 0.000 0.215 29 A C 0.008 177.632 177.584 0.067 0.000 1.152 29 A CA 1.371 53.448 52.037 0.067 0.000 0.716 29 A CB -0.217 18.815 19.000 0.054 0.000 0.794 29 A HN 0.091 8.286 8.150 0.099 0.014 0.465 30 S N -2.963 112.803 115.700 0.110 0.000 2.327 30 S HA 0.189 nan 4.470 nan 0.000 0.203 30 S C -0.577 174.068 174.600 0.074 0.000 1.326 30 S CA -1.121 57.133 58.200 0.090 0.000 1.248 30 S CB 0.353 63.623 63.200 0.117 0.000 1.199 30 S HN -0.526 7.727 8.310 0.167 0.157 0.422 31 c N 2.138 120.702 118.600 -0.060 0.000 2.634 31 c HA -0.104 nan 4.570 nan 0.000 0.417 31 c C 0.936 174.652 174.090 -0.624 0.000 1.334 31 c CA 1.553 57.631 56.329 -0.418 0.000 1.829 31 c CB -0.270 42.068 42.510 -0.286 0.000 2.665 31 c HN -0.010 8.205 8.230 -0.026 0.000 0.614 32 A N 4.835 126.882 122.820 -1.288 0.000 2.406 32 A HA 0.008 nan 4.320 nan 0.000 0.243 32 A C -0.498 176.761 177.584 -0.542 0.000 1.082 32 A CA 0.242 51.741 52.037 -0.897 0.000 0.786 32 A CB 0.703 18.978 19.000 -1.209 0.000 1.029 32 A HN 0.162 6.808 8.150 -2.507 0.000 0.495 33 D N -0.129 120.057 120.400 -0.357 0.000 2.234 33 D HA 0.030 nan 4.640 nan 0.000 0.205 33 D C -0.735 175.389 176.300 -0.294 0.000 0.962 33 D CA 2.077 55.912 54.000 -0.275 0.000 0.855 33 D CB 0.776 41.447 40.800 -0.215 0.000 0.951 33 D HN -0.078 8.103 8.370 -0.315 0.000 0.500 34 V N -1.906 117.803 119.914 -0.343 0.000 2.638 34 V HA 0.627 nan 4.120 nan 0.000 0.306 34 V C -1.877 174.131 176.094 -0.143 0.000 1.052 34 V CA -0.930 61.185 62.300 -0.309 0.000 0.885 34 V CB 3.009 34.464 31.823 -0.614 0.000 0.999 34 V HN -0.499 7.448 8.190 -0.358 0.028 0.424 35 I N 4.148 124.716 120.570 -0.003 0.000 2.447 35 I HA 0.678 nan 4.170 nan 0.000 0.287 35 I C -2.165 174.100 176.117 0.247 0.000 1.023 35 I CA -1.299 60.090 61.300 0.148 0.000 1.083 35 I CB 3.044 41.136 38.000 0.154 0.000 1.245 35 I HN 0.408 8.615 8.210 -0.005 0.000 0.434 36 F N 8.857 128.876 119.950 0.115 0.000 2.427 36 F HA 0.676 nan 4.527 nan 0.000 0.346 36 F C -2.579 173.292 175.800 0.119 0.000 1.120 36 F CA -2.540 55.538 58.000 0.131 0.000 1.033 36 F CB 2.701 41.788 39.000 0.145 0.000 1.126 36 F HN 0.731 9.263 8.300 0.386 0.000 0.462 37 I N 7.949 128.308 120.570 -0.352 0.000 2.389 37 I HA 0.475 nan 4.170 nan 0.000 0.288 37 I C -2.665 173.094 176.117 -0.596 0.000 0.999 37 I CA -1.097 59.941 61.300 -0.436 0.000 1.129 37 I CB 2.348 40.052 38.000 -0.494 0.000 1.288 37 I HN 0.350 8.442 8.210 -0.197 0.000 0.444 38 Y N 9.111 129.038 120.300 -0.621 0.000 2.406 38 Y HA 0.463 nan 4.550 nan 0.000 0.340 38 Y C -2.959 172.834 175.900 -0.179 0.000 0.975 38 Y CA -2.034 55.783 58.100 -0.471 0.000 1.056 38 Y CB 4.351 42.491 38.460 -0.533 0.000 1.210 38 Y HN 0.402 8.514 8.280 -0.280 0.000 0.448 39 A N 6.499 128.850 122.820 -0.781 0.000 2.287 39 A HA 0.597 nan 4.320 nan 0.000 0.317 39 A C -2.140 175.167 177.584 -0.462 0.000 1.220 39 A CA -2.020 49.750 52.037 -0.444 0.000 0.835 39 A CB 2.263 21.023 19.000 -0.401 0.000 1.180 39 A HN 0.753 8.334 8.150 -0.948 0.000 0.500 40 R N 2.492 123.011 120.500 0.030 0.000 2.726 40 R HA 0.339 nan 4.340 nan 0.000 0.272 40 R C 0.204 176.634 176.300 0.216 0.000 1.097 40 R CA -0.646 55.582 56.100 0.214 0.000 1.198 40 R CB 0.807 31.256 30.300 0.248 0.000 1.114 40 R HN 0.348 8.736 8.270 0.197 0.000 0.550 41 G N -2.169 106.757 108.800 0.210 0.000 2.580 41 G HA2 0.152 nan 3.960 nan 0.000 0.278 41 G HA3 0.152 nan 3.960 nan 0.000 0.278 41 G C -1.165 173.743 174.900 0.013 0.000 1.212 41 G CA -1.551 43.551 45.100 0.003 0.000 0.939 41 G HN 0.117 8.941 8.290 0.355 -0.321 0.513 42 S N -0.276 115.408 115.700 -0.027 0.000 2.552 42 S HA -0.278 nan 4.470 nan 0.000 0.289 42 S C 0.504 175.094 174.600 -0.017 0.000 1.304 42 S CA 2.387 60.571 58.200 -0.026 0.000 1.063 42 S CB 0.143 63.333 63.200 -0.017 0.000 0.848 42 S HN 0.088 8.358 8.310 -0.067 0.000 0.499 43 T N 1.374 115.900 114.554 -0.046 0.000 6.885 43 T HA -0.503 nan 4.350 nan 0.000 0.286 43 T C -0.259 174.436 174.700 -0.009 0.000 2.119 43 T CA 1.605 63.687 62.100 -0.030 0.000 3.358 43 T CB -1.291 67.575 68.868 -0.004 0.000 1.764 43 T HN 0.590 8.779 8.240 -0.084 0.000 1.202 44 E N 0.631 120.833 120.200 0.004 0.000 2.374 44 E HA 0.100 nan 4.350 nan 0.000 0.260 44 E C 0.084 176.689 176.600 0.008 0.000 1.101 44 E CA -0.320 56.103 56.400 0.038 0.000 0.907 44 E CB 1.501 31.262 29.700 0.101 0.000 1.014 44 E HN -0.529 7.765 8.360 -0.012 0.059 0.427 45 T N -2.964 111.603 114.554 0.022 0.000 2.881 45 T HA 0.198 nan 4.350 nan 0.000 0.278 45 T C 0.160 174.871 174.700 0.018 0.000 0.982 45 T CA -1.425 60.680 62.100 0.008 0.000 0.989 45 T CB 1.226 70.099 68.868 0.008 0.000 1.058 45 T HN 0.097 8.360 8.240 0.038 0.000 0.529 46 G N 2.581 111.385 108.800 0.007 0.000 2.574 46 G HA2 -0.392 nan 3.960 nan 0.000 0.282 46 G HA3 -0.392 nan 3.960 nan 0.000 0.282 46 G C -0.335 174.579 174.900 0.024 0.000 1.257 46 G CA 1.497 46.605 45.100 0.014 0.000 0.956 46 G HN 0.151 8.439 8.290 -0.004 0.000 0.560 47 N N 0.091 118.820 118.700 0.049 0.000 2.170 47 N HA 0.169 nan 4.740 nan 0.000 0.222 47 N C 0.295 175.898 175.510 0.154 0.000 1.218 47 N CA -0.128 52.969 53.050 0.079 0.000 0.889 47 N CB 1.654 40.176 38.487 0.059 0.000 1.083 47 N HN 0.108 8.516 8.380 0.046 0.000 0.520 48 L N -2.386 118.928 121.223 0.151 0.000 2.749 48 L HA 0.241 nan 4.340 nan 0.000 0.242 48 L C 0.054 177.058 176.870 0.222 0.000 1.103 48 L CA -0.134 54.838 54.840 0.219 0.000 0.906 48 L CB 1.125 43.234 42.059 0.083 0.000 1.228 48 L HN -0.083 8.157 8.230 0.100 0.049 0.517 49 G N -1.244 107.645 108.800 0.147 0.000 2.574 49 G HA2 -0.480 nan 3.960 nan 0.000 0.282 49 G HA3 -0.480 nan 3.960 nan 0.000 0.282 49 G C -0.240 174.701 174.900 0.069 0.000 1.257 49 G CA 1.182 46.360 45.100 0.130 0.000 0.956 49 G HN -0.228 8.128 8.290 0.110 0.000 0.560 50 T N -3.255 111.334 114.554 0.059 0.000 3.014 50 T HA 0.041 nan 4.350 nan 0.000 0.263 50 T C 1.341 175.967 174.700 -0.125 0.000 1.078 50 T CA 2.101 64.184 62.100 -0.028 0.000 1.135 50 T CB 0.345 69.197 68.868 -0.027 0.000 0.895 50 T HN -0.235 8.455 8.240 0.123 -0.377 0.480 51 L N -0.443 120.668 121.223 -0.186 0.000 2.357 51 L HA 0.324 nan 4.340 nan 0.000 0.211 51 L C 1.701 178.352 176.870 -0.365 0.000 1.075 51 L CA 0.858 55.488 54.840 -0.351 0.000 0.830 51 L CB -0.055 41.618 42.059 -0.643 0.000 0.996 51 L HN -0.400 7.779 8.230 -0.085 0.000 0.467 52 G N 0.028 108.567 108.800 -0.435 0.000 2.476 52 G HA2 -0.218 nan 3.960 nan 0.000 0.218 52 G HA3 -0.218 nan 3.960 nan 0.000 0.218 52 G C -1.852 172.901 174.900 -0.246 0.000 1.164 52 G CA 3.335 48.056 45.100 -0.632 0.000 0.768 52 G HN -0.271 7.877 8.290 -0.236 0.000 0.560 53 P HA -0.130 nan 4.420 nan 0.000 0.217 53 P C 2.118 179.370 177.300 -0.080 0.000 1.150 53 P CA 2.920 65.976 63.100 -0.073 0.000 0.832 53 P CB -0.273 31.396 31.700 -0.052 0.000 0.787 54 S N -0.916 114.717 115.700 -0.113 0.000 2.368 54 S HA -0.291 nan 4.470 nan 0.000 0.225 54 S C 2.185 176.724 174.600 -0.101 0.000 1.030 54 S CA 3.742 61.879 58.200 -0.106 0.000 0.999 54 S CB -0.431 62.690 63.200 -0.132 0.000 0.844 54 S HN -0.490 7.738 8.310 -0.136 0.000 0.459 55 I N 1.007 121.502 120.570 -0.125 0.000 2.252 55 I HA -0.465 nan 4.170 nan 0.000 0.245 55 I C 1.358 177.396 176.117 -0.132 0.000 1.102 55 I CA 3.658 64.884 61.300 -0.124 0.000 1.385 55 I CB -0.205 37.721 38.000 -0.123 0.000 1.064 55 I HN -0.767 7.345 8.210 -0.163 0.000 0.414 56 A N -0.348 122.429 122.820 -0.072 0.000 1.908 56 A HA -0.390 nan 4.320 nan 0.000 0.218 56 A C 1.955 179.533 177.584 -0.011 0.000 1.181 56 A CA 3.577 55.610 52.037 -0.007 0.000 0.627 56 A CB -0.939 18.099 19.000 0.064 0.000 0.818 56 A HN 0.224 8.336 8.150 -0.064 0.000 0.445 57 S N -1.932 113.753 115.700 -0.026 0.000 2.382 57 S HA -0.398 nan 4.470 nan 0.000 0.228 57 S C 2.138 176.715 174.600 -0.039 0.000 1.027 57 S CA 4.615 62.802 58.200 -0.023 0.000 0.991 57 S CB -0.565 62.617 63.200 -0.031 0.000 0.823 57 S HN 0.137 8.425 8.310 -0.037 0.000 0.469 58 N N 1.859 120.522 118.700 -0.062 0.000 2.354 58 N HA -0.138 nan 4.740 nan 0.000 0.179 58 N C 1.922 177.367 175.510 -0.108 0.000 1.021 58 N CA 2.765 55.766 53.050 -0.082 0.000 0.887 58 N CB 0.023 38.462 38.487 -0.081 0.000 0.974 58 N HN -0.759 7.567 8.380 -0.067 0.015 0.437 59 L N 0.102 121.277 121.223 -0.079 0.000 2.109 59 L HA -0.357 nan 4.340 nan 0.000 0.207 59 L C 1.654 178.542 176.870 0.030 0.000 1.086 59 L CA 3.616 58.443 54.840 -0.023 0.000 0.760 59 L CB -0.340 41.750 42.059 0.052 0.000 0.910 59 L HN -0.008 8.087 8.230 -0.077 0.088 0.437 60 E N -0.275 119.949 120.200 0.040 0.000 2.110 60 E HA -0.405 nan 4.350 nan 0.000 0.193 60 E C 2.945 179.541 176.600 -0.006 0.000 0.988 60 E CA 3.358 59.794 56.400 0.060 0.000 0.804 60 E CB -0.350 29.382 29.700 0.054 0.000 0.745 60 E HN 0.133 8.508 8.360 0.025 0.000 0.458 61 S N 0.306 115.971 115.700 -0.058 0.000 2.382 61 S HA -0.308 nan 4.470 nan 0.000 0.228 61 S C 1.528 176.037 174.600 -0.151 0.000 1.027 61 S CA 2.716 60.865 58.200 -0.084 0.000 0.991 61 S CB -0.076 63.071 63.200 -0.088 0.000 0.823 61 S HN -0.244 8.034 8.310 -0.054 0.000 0.469 62 A N -0.032 122.612 122.820 -0.293 0.000 1.898 62 A HA -0.082 nan 4.320 nan 0.000 0.214 62 A C 1.276 178.537 177.584 -0.539 0.000 1.183 62 A CA 2.710 54.432 52.037 -0.525 0.000 0.622 62 A CB 0.291 18.738 19.000 -0.922 0.000 0.824 62 A HN -0.522 7.352 8.150 -0.285 0.104 0.444 63 F N -5.381 114.557 119.950 -0.020 0.000 2.704 63 F HA 0.073 nan 4.527 nan 0.000 0.304 63 F C -0.289 175.504 175.800 -0.011 0.000 1.094 63 F CA -1.011 56.978 58.000 -0.020 0.000 1.275 63 F CB 1.529 40.515 39.000 -0.023 0.000 1.073 63 F HN -0.271 7.872 8.300 -0.262 0.000 0.586 64 G N -0.663 108.204 108.800 0.112 0.000 2.712 64 G HA2 -0.292 nan 3.960 nan 0.000 0.686 64 G HA3 -0.292 nan 3.960 nan 0.000 0.686 64 G C 0.220 175.185 174.900 0.109 0.000 1.321 64 G CA -0.744 44.406 45.100 0.083 0.000 0.813 64 G HN -0.423 7.810 8.290 0.052 0.089 0.599 65 K N 0.737 121.191 120.400 0.088 0.000 2.063 65 K HA -0.302 nan 4.320 nan 0.000 0.208 65 K C 1.637 178.320 176.600 0.138 0.000 1.048 65 K CA 2.675 59.027 56.287 0.109 0.000 0.928 65 K CB -0.320 32.231 32.500 0.085 0.000 0.713 65 K HN 0.357 8.647 8.250 0.066 0.000 0.442 66 D N -3.444 117.022 120.400 0.111 0.000 2.355 66 D HA -0.015 nan 4.640 nan 0.000 0.218 66 D C 0.712 177.040 176.300 0.047 0.000 1.004 66 D CA 1.436 55.503 54.000 0.112 0.000 0.880 66 D CB -0.413 40.436 40.800 0.082 0.000 0.911 66 D HN 0.088 8.511 8.370 0.088 0.000 0.528 67 G N -1.673 107.160 108.800 0.056 0.000 2.603 67 G HA2 -0.024 nan 3.960 nan 0.000 0.214 67 G HA3 -0.024 nan 3.960 nan 0.000 0.214 67 G C -2.005 172.855 174.900 -0.067 0.000 1.140 67 G CA 0.450 45.552 45.100 0.003 0.000 0.800 67 G HN -0.401 7.756 8.290 0.101 0.193 0.533 68 V N -1.532 118.406 119.914 0.041 0.000 2.638 68 V HA 0.608 nan 4.120 nan 0.000 0.306 68 V C -1.919 174.322 176.094 0.246 0.000 1.052 68 V CA -2.027 60.304 62.300 0.053 0.000 0.885 68 V CB 2.224 34.150 31.823 0.172 0.000 0.999 68 V HN -0.833 7.429 8.190 0.120 0.000 0.424 69 W N 7.867 129.205 121.300 0.062 0.000 2.391 69 W HA 0.391 nan 4.660 nan 0.000 0.311 69 W C -1.631 174.960 176.519 0.119 0.000 1.087 69 W CA -3.502 53.886 57.345 0.072 0.000 1.209 69 W CB 1.747 31.234 29.460 0.045 0.000 1.273 69 W HN 0.623 8.898 8.180 0.160 0.000 0.482 70 I N 3.446 124.210 120.570 0.323 0.000 2.377 70 I HA 0.559 nan 4.170 nan 0.000 0.293 70 I C -2.674 173.533 176.117 0.151 0.000 0.987 70 I CA -2.121 59.351 61.300 0.287 0.000 1.185 70 I CB 2.926 41.107 38.000 0.301 0.000 1.341 70 I HN 0.375 9.098 8.210 0.274 -0.349 0.455 71 Q N 8.299 128.156 119.800 0.094 0.000 2.294 71 Q HA 0.549 nan 4.340 nan 0.000 0.264 71 Q C -1.321 174.659 176.000 -0.032 0.000 0.992 71 Q CA -2.050 53.758 55.803 0.007 0.000 0.747 71 Q CB 3.563 32.292 28.738 -0.016 0.000 1.262 71 Q HN 0.698 9.024 8.270 0.093 0.000 0.452 72 G N 3.486 112.291 108.800 0.009 0.000 2.537 72 G HA2 0.465 nan 3.960 nan 0.000 0.273 72 G HA3 0.465 nan 3.960 nan 0.000 0.273 72 G C -1.737 173.159 174.900 -0.006 0.000 1.189 72 G CA -1.265 43.858 45.100 0.040 0.000 0.881 72 G HN 0.169 8.467 8.290 0.013 0.000 0.535 73 V N 1.699 121.617 119.914 0.007 0.000 2.353 73 V HA 0.132 nan 4.120 nan 0.000 0.264 73 V C -0.574 175.592 176.094 0.121 0.000 1.049 73 V CA 0.331 62.635 62.300 0.006 0.000 0.896 73 V CB -1.314 30.464 31.823 -0.076 0.000 1.025 73 V HN -0.153 8.056 8.190 0.031 0.000 0.475 74 G N 4.201 113.039 108.800 0.063 0.000 3.410 74 G HA2 0.289 nan 3.960 nan 0.000 0.189 74 G HA3 0.289 nan 3.960 nan 0.000 0.189 74 G C -0.472 174.462 174.900 0.057 0.000 1.404 74 G CA -0.437 44.698 45.100 0.058 0.000 0.898 74 G HN -0.370 7.932 8.290 0.020 0.000 0.650 75 G N 1.760 110.573 108.800 0.022 0.000 2.660 75 G HA2 -0.351 nan 3.960 nan 0.000 0.321 75 G HA3 -0.351 nan 3.960 nan 0.000 0.321 75 G C 0.151 175.069 174.900 0.030 0.000 1.246 75 G CA 0.990 46.101 45.100 0.018 0.000 1.000 75 G HN -0.142 8.153 8.290 0.009 0.000 0.550 76 A N 2.784 125.631 122.820 0.045 0.000 2.206 76 A HA 0.015 nan 4.320 nan 0.000 0.211 76 A C 0.046 177.695 177.584 0.108 0.000 1.158 76 A CA 0.435 52.504 52.037 0.053 0.000 0.761 76 A CB 0.621 19.648 19.000 0.045 0.000 0.801 76 A HN -0.208 8.282 8.150 0.042 -0.315 0.473 77 Y N 0.272 120.556 120.300 -0.026 0.000 2.539 77 Y HA -0.012 nan 4.550 nan 0.000 0.352 77 Y C -0.680 175.208 175.900 -0.020 0.000 1.004 77 Y CA -1.784 56.300 58.100 -0.027 0.000 1.278 77 Y CB -0.143 38.293 38.460 -0.039 0.000 1.136 77 Y HN -0.091 8.145 8.280 0.180 0.152 0.528 78 R N 8.524 128.891 120.500 -0.223 0.000 2.246 78 R HA -0.128 nan 4.340 nan 0.000 0.199 78 R C -0.833 175.203 176.300 -0.439 0.000 0.984 78 R CA -1.012 54.928 56.100 -0.266 0.000 1.015 78 R CB 0.101 30.334 30.300 -0.112 0.000 0.930 78 R HN -0.144 8.114 8.270 -0.020 0.000 0.475 79 A N -1.310 121.028 122.820 -0.803 0.000 2.687 79 A HA -0.254 nan 4.320 nan 0.000 0.299 79 A C -0.720 176.740 177.584 -0.206 0.000 1.497 79 A CA 0.547 52.214 52.037 -0.617 0.000 0.751 79 A CB -1.952 16.669 19.000 -0.631 0.000 1.048 79 A HN 0.038 7.560 8.150 -0.967 0.048 0.464 80 T N 0.964 115.453 114.554 -0.109 0.000 2.814 80 T HA 0.079 nan 4.350 nan 0.000 0.297 80 T C 1.059 175.749 174.700 -0.018 0.000 0.956 80 T CA 0.472 62.541 62.100 -0.051 0.000 1.123 80 T CB 0.631 69.481 68.868 -0.029 0.000 0.902 80 T HN -0.037 8.146 8.240 -0.094 0.000 0.528 81 L N 7.939 129.151 121.223 -0.020 0.000 2.013 81 L HA -0.244 nan 4.340 nan 0.000 0.212 81 L C 1.586 178.452 176.870 -0.005 0.000 1.073 81 L CA 3.343 58.176 54.840 -0.011 0.000 0.753 81 L CB -0.412 41.639 42.059 -0.012 0.000 0.890 81 L HN 0.654 8.868 8.230 -0.028 0.000 0.432 82 G N -4.673 104.124 108.800 -0.005 0.000 2.470 82 G HA2 -0.308 nan 3.960 nan 0.000 0.220 82 G HA3 -0.308 nan 3.960 nan 0.000 0.220 82 G C 1.193 176.095 174.900 0.003 0.000 1.121 82 G CA 1.865 46.963 45.100 -0.003 0.000 0.766 82 G HN 0.316 8.601 8.290 -0.008 0.000 0.553 83 D N 1.569 121.977 120.400 0.013 0.000 2.378 83 D HA -0.087 nan 4.640 nan 0.000 0.222 83 D C 2.174 178.487 176.300 0.023 0.000 0.980 83 D CA 1.977 55.992 54.000 0.025 0.000 0.907 83 D CB -0.669 40.160 40.800 0.049 0.000 0.899 83 D HN -0.360 7.875 8.370 0.013 0.143 0.527 84 N N 0.262 118.970 118.700 0.014 0.000 2.364 84 N HA -0.269 nan 4.740 nan 0.000 0.183 84 N C 0.367 175.873 175.510 -0.006 0.000 1.022 84 N CA 2.667 55.719 53.050 0.003 0.000 0.883 84 N CB -0.223 38.256 38.487 -0.012 0.000 0.965 84 N HN -0.170 8.063 8.380 0.010 0.154 0.438 85 A N -2.924 119.893 122.820 -0.005 0.000 2.169 85 A HA 0.004 nan 4.320 nan 0.000 0.212 85 A C 0.405 177.985 177.584 -0.006 0.000 1.153 85 A CA 0.047 52.078 52.037 -0.009 0.000 0.756 85 A CB 0.335 19.330 19.000 -0.009 0.000 0.813 85 A HN -0.643 7.468 8.150 -0.002 0.038 0.471 86 L N -0.004 121.219 121.223 -0.001 0.000 2.473 86 L HA 0.185 nan 4.340 nan 0.000 0.268 86 L C -0.575 176.293 176.870 -0.003 0.000 1.215 86 L CA -1.589 53.251 54.840 0.001 0.000 0.823 86 L CB -1.067 40.996 42.059 0.007 0.000 1.099 86 L HN -0.643 7.420 8.230 0.003 0.169 0.483 87 P HA -0.253 nan 4.420 nan 0.000 0.217 87 P C 0.608 177.904 177.300 -0.007 0.000 1.158 87 P CA 2.864 65.961 63.100 -0.006 0.000 0.887 87 P CB 0.038 31.736 31.700 -0.004 0.000 0.792 88 R N -6.301 114.198 120.500 -0.003 0.000 2.359 88 R HA 0.086 nan 4.340 nan 0.000 0.231 88 R C 0.391 176.691 176.300 0.000 0.000 0.913 88 R CA -0.498 55.602 56.100 -0.001 0.000 1.075 88 R CB -0.112 30.188 30.300 -0.000 0.000 1.087 88 R HN 0.059 8.329 8.270 -0.001 0.000 0.515 89 G N -1.940 106.859 108.800 -0.001 0.000 2.159 89 G HA2 -0.266 nan 3.960 nan 0.000 0.256 89 G HA3 -0.266 nan 3.960 nan 0.000 0.256 89 G C -1.956 172.952 174.900 0.014 0.000 0.977 89 G CA 0.313 45.415 45.100 0.002 0.000 0.652 89 G HN 0.098 8.190 8.290 -0.003 0.196 0.531 90 T N -3.051 111.512 114.554 0.014 0.000 2.693 90 T HA 0.208 nan 4.350 nan 0.000 0.304 90 T C -1.941 172.774 174.700 0.025 0.000 1.471 90 T CA -1.109 61.008 62.100 0.030 0.000 0.993 90 T CB 2.201 71.065 68.868 -0.007 0.000 1.554 90 T HN -0.867 7.326 8.240 0.008 0.052 0.496 91 S N 0.209 115.935 115.700 0.044 0.000 2.632 91 S HA 0.391 nan 4.470 nan 0.000 0.271 91 S C 1.562 176.173 174.600 0.018 0.000 1.260 91 S CA -0.967 57.253 58.200 0.035 0.000 1.010 91 S CB 1.434 64.665 63.200 0.052 0.000 0.965 91 S HN 0.401 8.754 8.310 0.072 0.000 0.534 92 S N 3.925 119.634 115.700 0.014 0.000 2.382 92 S HA -0.256 nan 4.470 nan 0.000 0.228 92 S C 1.639 176.245 174.600 0.010 0.000 1.027 92 S CA 3.388 61.593 58.200 0.008 0.000 0.991 92 S CB -0.620 62.584 63.200 0.007 0.000 0.823 92 S HN 0.645 8.964 8.310 0.015 0.000 0.469 93 A N 0.906 123.738 122.820 0.020 0.000 1.933 93 A HA -0.145 nan 4.320 nan 0.000 0.218 93 A C 1.760 179.362 177.584 0.031 0.000 1.175 93 A CA 2.760 54.813 52.037 0.026 0.000 0.628 93 A CB -1.063 17.957 19.000 0.034 0.000 0.814 93 A HN 0.165 8.329 8.150 0.023 0.000 0.444 94 A N -1.318 121.528 122.820 0.043 0.000 1.898 94 A HA -0.266 nan 4.320 nan 0.000 0.216 94 A C 1.973 179.516 177.584 -0.068 0.000 1.181 94 A CA 2.786 54.835 52.037 0.020 0.000 0.620 94 A CB -0.653 18.372 19.000 0.042 0.000 0.819 94 A HN -0.493 7.601 8.150 0.051 0.086 0.442 95 I N -1.289 119.248 120.570 -0.054 0.000 2.226 95 I HA -0.609 nan 4.170 nan 0.000 0.245 95 I C 1.658 177.763 176.117 -0.020 0.000 1.100 95 I CA 4.122 65.394 61.300 -0.048 0.000 1.374 95 I CB -0.358 37.626 38.000 -0.026 0.000 1.057 95 I HN -0.464 7.726 8.210 -0.034 0.000 0.413 96 R N -0.460 120.036 120.500 -0.007 0.000 2.091 96 R HA -0.470 nan 4.340 nan 0.000 0.238 96 R C 1.880 178.179 176.300 -0.002 0.000 1.136 96 R CA 4.083 60.185 56.100 0.003 0.000 0.959 96 R CB -0.299 30.005 30.300 0.007 0.000 0.856 96 R HN -0.060 8.207 8.270 -0.005 0.000 0.437 97 E N -0.479 119.714 120.200 -0.011 0.000 2.051 97 E HA -0.297 nan 4.350 nan 0.000 0.192 97 E C 2.214 178.781 176.600 -0.055 0.000 0.991 97 E CA 2.793 59.182 56.400 -0.019 0.000 0.799 97 E CB -0.470 29.231 29.700 0.002 0.000 0.748 97 E HN -0.493 7.776 8.360 -0.008 0.086 0.449 98 M N -0.107 119.442 119.600 -0.085 0.000 2.200 98 M HA -0.259 nan 4.480 nan 0.000 0.265 98 M C 1.986 178.258 176.300 -0.046 0.000 1.066 98 M CA 3.566 58.778 55.300 -0.148 0.000 1.127 98 M CB 0.091 32.591 32.600 -0.167 0.000 1.379 98 M HN -0.511 7.729 8.290 -0.083 0.000 0.420 99 L N -1.270 119.992 121.223 0.065 0.000 2.042 99 L HA -0.321 nan 4.340 nan 0.000 0.210 99 L C 2.141 179.073 176.870 0.104 0.000 1.076 99 L CA 2.741 57.672 54.840 0.152 0.000 0.749 99 L CB -0.885 41.223 42.059 0.081 0.000 0.893 99 L HN 0.378 8.625 8.230 0.028 0.000 0.432 100 G N -2.201 106.620 108.800 0.034 0.000 2.432 100 G HA2 -0.321 nan 3.960 nan 0.000 0.219 100 G HA3 -0.321 nan 3.960 nan 0.000 0.219 100 G C 1.228 176.129 174.900 0.002 0.000 1.135 100 G CA 2.164 47.276 45.100 0.021 0.000 0.767 100 G HN 0.072 8.371 8.290 0.016 0.000 0.550 101 L N 1.250 122.434 121.223 -0.064 0.000 2.109 101 L HA -0.286 nan 4.340 nan 0.000 0.207 101 L C 2.034 178.846 176.870 -0.096 0.000 1.086 101 L CA 2.624 57.392 54.840 -0.120 0.000 0.760 101 L CB -0.173 41.745 42.059 -0.235 0.000 0.910 101 L HN -0.470 7.593 8.230 -0.087 0.114 0.437 102 F N -0.687 119.257 119.950 -0.010 0.000 2.134 102 F HA -0.461 nan 4.527 nan 0.000 0.299 102 F C 2.372 178.177 175.800 0.008 0.000 1.097 102 F CA 4.297 62.295 58.000 -0.003 0.000 1.264 102 F CB -0.841 38.147 39.000 -0.020 0.000 1.001 102 F HN -0.170 8.067 8.300 -0.105 0.000 0.479 103 Q N -1.338 118.571 119.800 0.182 0.000 2.084 103 Q HA -0.405 nan 4.340 nan 0.000 0.202 103 Q C 2.665 178.715 176.000 0.083 0.000 0.978 103 Q CA 3.591 59.459 55.803 0.109 0.000 0.844 103 Q CB -0.280 28.504 28.738 0.077 0.000 0.898 103 Q HN 0.067 8.443 8.270 0.177 0.000 0.426 104 Q N -0.109 119.730 119.800 0.066 0.000 2.084 104 Q HA -0.369 nan 4.340 nan 0.000 0.202 104 Q C 2.320 178.371 176.000 0.085 0.000 0.978 104 Q CA 3.074 58.912 55.803 0.058 0.000 0.844 104 Q CB -0.176 28.582 28.738 0.033 0.000 0.898 104 Q HN 0.180 8.483 8.270 0.055 0.000 0.426 105 A N -0.663 122.218 122.820 0.102 0.000 1.902 105 A HA -0.368 nan 4.320 nan 0.000 0.217 105 A C 2.031 179.683 177.584 0.112 0.000 1.181 105 A CA 3.145 55.262 52.037 0.133 0.000 0.623 105 A CB -0.817 18.272 19.000 0.149 0.000 0.818 105 A HN 0.253 8.456 8.150 0.090 0.000 0.443 106 N N -3.622 115.141 118.700 0.106 0.000 2.166 106 N HA -0.250 nan 4.740 nan 0.000 0.186 106 N C 1.896 177.442 175.510 0.060 0.000 1.019 106 N CA 2.795 55.891 53.050 0.077 0.000 0.856 106 N CB 0.243 38.775 38.487 0.075 0.000 0.993 106 N HN -0.199 8.256 8.380 0.125 0.000 0.426 107 T N 1.044 115.636 114.554 0.063 0.000 2.770 107 T HA -0.121 nan 4.350 nan 0.000 0.258 107 T C 1.102 175.838 174.700 0.059 0.000 1.039 107 T CA 2.778 64.909 62.100 0.052 0.000 1.143 107 T CB 0.039 68.936 68.868 0.048 0.000 0.866 107 T HN -0.257 8.025 8.240 0.071 0.000 0.428 108 K N 0.908 121.357 120.400 0.082 0.000 2.097 108 K HA -0.108 nan 4.320 nan 0.000 0.205 108 K C -0.148 176.510 176.600 0.097 0.000 1.050 108 K CA 2.707 59.057 56.287 0.106 0.000 0.938 108 K CB 1.312 33.905 32.500 0.154 0.000 0.718 108 K HN -0.097 8.206 8.250 0.088 0.000 0.442 109 c N -0.333 118.313 118.600 0.076 0.000 3.328 109 c HA 0.539 nan 4.570 nan 0.000 0.230 109 c C -1.551 172.542 174.090 0.004 0.000 1.232 109 c CA -2.508 53.831 56.329 0.016 0.000 1.431 109 c CB -1.740 40.745 42.510 -0.042 0.000 1.818 109 c HN 0.080 8.257 8.230 0.086 0.105 0.484 110 P HA -0.143 nan 4.420 nan 0.000 0.222 110 P C -0.047 177.247 177.300 -0.011 0.000 1.147 110 P CA 2.042 65.145 63.100 0.006 0.000 0.790 110 P CB 0.211 31.916 31.700 0.008 0.000 0.780 111 D N -1.474 118.908 120.400 -0.029 0.000 2.340 111 D HA 0.062 nan 4.640 nan 0.000 0.217 111 D C -1.109 175.154 176.300 -0.062 0.000 1.081 111 D CA -0.497 53.478 54.000 -0.041 0.000 0.842 111 D CB -0.328 40.445 40.800 -0.045 0.000 0.934 111 D HN 0.189 8.503 8.370 -0.035 0.035 0.511 112 A N -0.272 122.507 122.820 -0.069 0.000 2.351 112 A HA 0.237 nan 4.320 nan 0.000 0.257 112 A C -0.013 177.535 177.584 -0.060 0.000 1.087 112 A CA -0.190 51.788 52.037 -0.098 0.000 0.798 112 A CB 0.760 19.688 19.000 -0.121 0.000 1.033 112 A HN -0.640 7.419 8.150 -0.052 0.060 0.488 113 T N 3.522 118.026 114.554 -0.084 0.000 2.856 113 T HA 0.290 nan 4.350 nan 0.000 0.292 113 T C -0.744 173.948 174.700 -0.012 0.000 0.980 113 T CA 0.723 62.793 62.100 -0.051 0.000 1.091 113 T CB 0.446 69.261 68.868 -0.087 0.000 0.936 113 T HN 0.214 8.377 8.240 -0.130 0.000 0.503 114 L N 4.779 126.035 121.223 0.056 0.000 2.344 114 L HA 1.039 nan 4.340 nan 0.000 0.272 114 L C -1.381 175.594 176.870 0.174 0.000 1.035 114 L CA -1.146 53.776 54.840 0.137 0.000 0.807 114 L CB 1.751 43.933 42.059 0.206 0.000 1.237 114 L HN 0.197 8.459 8.230 0.053 0.000 0.442 115 I N -6.214 114.519 120.570 0.270 0.000 2.994 115 I HA 0.934 nan 4.170 nan 0.000 0.306 115 I C -2.303 174.102 176.117 0.479 0.000 1.195 115 I CA -1.667 59.844 61.300 0.352 0.000 1.001 115 I CB 3.901 42.102 38.000 0.334 0.000 1.244 115 I HN 0.402 8.791 8.210 0.298 0.000 0.437 116 A N -0.100 122.993 122.820 0.456 0.000 2.566 116 A HA 0.966 nan 4.320 nan 0.000 0.292 116 A C -2.183 175.623 177.584 0.370 0.000 1.112 116 A CA -1.521 50.692 52.037 0.294 0.000 0.707 116 A CB 3.629 22.786 19.000 0.263 0.000 1.302 116 A HN 0.311 8.721 8.150 0.434 0.000 0.409 117 G N -3.403 105.511 108.800 0.189 0.000 2.576 117 G HA2 0.708 nan 3.960 nan 0.000 0.290 117 G HA3 0.708 nan 3.960 nan 0.000 0.290 117 G C -2.710 172.174 174.900 -0.027 0.000 1.442 117 G CA -0.031 45.260 45.100 0.319 0.000 0.792 117 G HN -0.171 8.093 8.290 -0.044 0.000 0.491 118 G N -2.855 105.961 108.800 0.026 0.000 2.632 118 G HA2 0.592 nan 3.960 nan 0.000 0.292 118 G HA3 0.592 nan 3.960 nan 0.000 0.292 118 G C -3.584 171.443 174.900 0.211 0.000 1.465 118 G CA 0.347 45.323 45.100 -0.207 0.000 0.824 118 G HN -0.103 8.323 8.290 0.226 0.000 0.509 119 Y N 2.098 122.402 120.300 0.006 0.000 2.350 119 Y HA 0.721 nan 4.550 nan 0.000 0.338 119 Y C -0.523 175.450 175.900 0.121 0.000 0.961 119 Y CA -2.833 55.354 58.100 0.144 0.000 1.100 119 Y CB 1.708 40.242 38.460 0.123 0.000 1.179 119 Y HN -0.112 8.175 8.280 0.011 0.000 0.454 120 C N 9.072 128.375 119.300 0.006 0.000 0.181 120 C HA -0.626 nan 4.460 nan 0.000 0.017 120 C C 0.647 175.646 174.990 0.014 0.000 0.173 120 C CA 2.649 61.635 59.018 -0.053 0.000 0.500 120 C CB -0.630 26.887 27.740 -0.373 0.000 3.212 120 C HN 0.903 9.287 8.230 0.256 0.000 1.118 121 Q N 2.843 122.640 119.800 -0.005 0.000 2.173 121 Q HA -0.463 nan 4.340 nan 0.000 0.208 121 Q C 1.992 178.015 176.000 0.038 0.000 0.989 121 Q CA 3.259 59.094 55.803 0.053 0.000 0.872 121 Q CB -0.310 28.494 28.738 0.110 0.000 0.909 121 Q HN 0.650 8.902 8.270 -0.029 0.000 0.420 122 G N -3.418 105.404 108.800 0.037 0.000 2.443 122 G HA2 -0.259 nan 3.960 nan 0.000 0.219 122 G HA3 -0.259 nan 3.960 nan 0.000 0.219 122 G C 0.314 175.154 174.900 -0.100 0.000 1.131 122 G CA 1.348 46.397 45.100 -0.085 0.000 0.775 122 G HN 0.019 8.351 8.290 0.063 -0.004 0.547 123 A N 2.032 124.859 122.820 0.011 0.000 1.897 123 A HA -0.124 nan 4.320 nan 0.000 0.215 123 A C 1.682 179.310 177.584 0.074 0.000 1.181 123 A CA 2.709 54.760 52.037 0.024 0.000 0.620 123 A CB -0.741 18.342 19.000 0.139 0.000 0.821 123 A HN -0.317 7.700 8.150 0.056 0.166 0.443 124 A N -0.677 122.234 122.820 0.152 0.000 1.902 124 A HA -0.248 nan 4.320 nan 0.000 0.217 124 A C 1.690 179.289 177.584 0.024 0.000 1.181 124 A CA 2.932 55.057 52.037 0.147 0.000 0.623 124 A CB -0.695 18.354 19.000 0.082 0.000 0.818 124 A HN -0.358 7.874 8.150 0.135 0.000 0.443 125 L N -1.056 120.123 121.223 -0.073 0.000 2.017 125 L HA -0.345 nan 4.340 nan 0.000 0.208 125 L C 1.859 178.655 176.870 -0.124 0.000 1.073 125 L CA 2.704 57.446 54.840 -0.163 0.000 0.745 125 L CB -0.784 41.039 42.059 -0.392 0.000 0.894 125 L HN 0.231 8.415 8.230 -0.076 0.000 0.432 126 A N -1.403 121.342 122.820 -0.125 0.000 1.902 126 A HA -0.403 nan 4.320 nan 0.000 0.217 126 A C 1.797 179.331 177.584 -0.083 0.000 1.181 126 A CA 3.243 55.228 52.037 -0.086 0.000 0.623 126 A CB -1.030 17.903 19.000 -0.113 0.000 0.818 126 A HN 0.229 8.184 8.150 -0.144 0.108 0.443 127 A N -2.272 120.503 122.820 -0.075 0.000 1.898 127 A HA -0.279 nan 4.320 nan 0.000 0.216 127 A C 1.893 179.465 177.584 -0.021 0.000 1.181 127 A CA 2.864 54.872 52.037 -0.047 0.000 0.620 127 A CB -0.634 18.424 19.000 0.097 0.000 0.819 127 A HN 0.121 8.237 8.150 -0.058 0.000 0.442 128 A N -2.033 120.784 122.820 -0.005 0.000 1.898 128 A HA -0.278 nan 4.320 nan 0.000 0.216 128 A C 2.198 179.769 177.584 -0.022 0.000 1.181 128 A CA 3.009 55.041 52.037 -0.009 0.000 0.620 128 A CB -0.668 18.325 19.000 -0.011 0.000 0.819 128 A HN 0.341 8.491 8.150 -0.000 0.000 0.442 129 S N -0.180 115.508 115.700 -0.020 0.000 2.356 129 S HA -0.350 nan 4.470 nan 0.000 0.223 129 S C 2.098 176.666 174.600 -0.053 0.000 1.032 129 S CA 4.496 62.705 58.200 0.015 0.000 1.005 129 S CB -0.088 63.187 63.200 0.125 0.000 0.867 129 S HN -0.082 8.212 8.310 -0.027 0.000 0.449 130 I N 1.299 121.791 120.570 -0.130 0.000 2.315 130 I HA -0.512 nan 4.170 nan 0.000 0.248 130 I C 1.331 177.349 176.117 -0.164 0.000 1.117 130 I CA 4.118 65.253 61.300 -0.273 0.000 1.404 130 I CB -0.121 37.632 38.000 -0.412 0.000 1.071 130 I HN 0.011 8.163 8.210 -0.097 0.000 0.419 131 E N 0.526 120.672 120.200 -0.090 0.000 2.118 131 E HA -0.452 nan 4.350 nan 0.000 0.195 131 E C 1.809 178.387 176.600 -0.036 0.000 0.992 131 E CA 3.412 59.788 56.400 -0.039 0.000 0.804 131 E CB -0.129 29.563 29.700 -0.012 0.000 0.741 131 E HN -0.231 8.079 8.360 -0.083 0.000 0.458 132 D N -2.528 117.849 120.400 -0.039 0.000 2.323 132 D HA -0.094 nan 4.640 nan 0.000 0.209 132 D C 0.935 177.214 176.300 -0.035 0.000 0.973 132 D CA 0.645 54.629 54.000 -0.026 0.000 0.874 132 D CB 0.201 40.994 40.800 -0.013 0.000 0.930 132 D HN -0.586 7.658 8.370 -0.043 0.100 0.521 133 L N 1.160 122.341 121.223 -0.069 0.000 2.483 133 L HA -0.194 nan 4.340 nan 0.000 0.276 133 L C -1.130 175.704 176.870 -0.060 0.000 1.213 133 L CA -0.067 54.721 54.840 -0.086 0.000 0.843 133 L CB 0.840 42.778 42.059 -0.202 0.000 1.107 133 L HN -0.700 7.309 8.230 -0.095 0.164 0.487 134 D N 2.049 122.425 120.400 -0.040 0.000 2.493 134 D HA -0.108 nan 4.640 nan 0.000 0.240 134 D C 1.146 177.424 176.300 -0.037 0.000 1.142 134 D CA 0.958 54.942 54.000 -0.027 0.000 0.872 134 D CB 1.108 41.900 40.800 -0.013 0.000 1.173 134 D HN -0.153 8.198 8.370 -0.032 0.000 0.467 135 S N 7.231 122.917 115.700 -0.023 0.000 2.387 135 S HA -0.363 nan 4.470 nan 0.000 0.230 135 S C 1.266 175.855 174.600 -0.017 0.000 1.035 135 S CA 3.386 61.575 58.200 -0.017 0.000 1.014 135 S CB 0.060 63.255 63.200 -0.009 0.000 0.836 135 S HN 0.517 8.816 8.310 -0.017 0.000 0.466 136 A N -0.291 122.521 122.820 -0.014 0.000 2.067 136 A HA -0.105 nan 4.320 nan 0.000 0.219 136 A C 1.134 178.710 177.584 -0.013 0.000 1.158 136 A CA 2.343 54.374 52.037 -0.010 0.000 0.661 136 A CB -0.538 18.459 19.000 -0.005 0.000 0.801 136 A HN -0.543 7.763 8.150 -0.012 -0.163 0.452 137 I N -3.332 117.222 120.570 -0.027 0.000 2.494 137 I HA -0.189 nan 4.170 nan 0.000 0.250 137 I C 1.975 178.040 176.117 -0.087 0.000 1.112 137 I CA 2.295 63.572 61.300 -0.038 0.000 1.438 137 I CB 0.287 38.266 38.000 -0.034 0.000 1.111 137 I HN -0.585 7.583 8.210 -0.032 0.023 0.431 138 R N 1.203 121.633 120.500 -0.116 0.000 2.103 138 R HA -0.428 nan 4.340 nan 0.000 0.242 138 R C 2.233 178.541 176.300 0.015 0.000 1.142 138 R CA 3.897 59.926 56.100 -0.117 0.000 0.960 138 R CB -0.263 29.998 30.300 -0.065 0.000 0.858 138 R HN 0.098 8.307 8.270 -0.102 0.000 0.439 139 D N -1.730 118.678 120.400 0.014 0.000 2.378 139 D HA -0.061 nan 4.640 nan 0.000 0.222 139 D C 1.513 177.827 176.300 0.024 0.000 0.980 139 D CA 2.389 56.404 54.000 0.025 0.000 0.907 139 D CB -0.749 40.053 40.800 0.002 0.000 0.899 139 D HN -0.157 8.200 8.370 -0.007 0.008 0.527 140 K N -0.978 119.433 120.400 0.019 0.000 2.393 140 K HA 0.035 nan 4.320 nan 0.000 0.193 140 K C -0.389 176.244 176.600 0.055 0.000 1.026 140 K CA 0.241 56.543 56.287 0.025 0.000 1.064 140 K CB 0.743 33.255 32.500 0.020 0.000 0.833 140 K HN -0.223 7.844 8.250 0.002 0.184 0.521 141 I N 1.075 121.697 120.570 0.086 0.000 2.329 141 I HA -0.079 nan 4.170 nan 0.000 0.295 141 I C 0.042 176.281 176.117 0.203 0.000 1.109 141 I CA -0.151 61.237 61.300 0.145 0.000 1.297 141 I CB -0.701 37.353 38.000 0.090 0.000 1.433 141 I HN -0.277 7.816 8.210 0.084 0.167 0.509 142 A N 9.044 131.939 122.820 0.126 0.000 2.067 142 A HA -0.050 nan 4.320 nan 0.000 0.219 142 A C -0.729 176.907 177.584 0.086 0.000 1.158 142 A CA 1.594 53.671 52.037 0.066 0.000 0.661 142 A CB 0.286 19.291 19.000 0.007 0.000 0.801 142 A HN 0.535 8.748 8.150 0.105 0.000 0.452 143 G N -5.974 102.946 108.800 0.200 0.000 2.702 143 G HA2 0.099 nan 3.960 nan 0.000 0.296 143 G HA3 0.099 nan 3.960 nan 0.000 0.296 143 G C -2.714 172.431 174.900 0.407 0.000 1.463 143 G CA -0.110 45.158 45.100 0.280 0.000 0.890 143 G HN -0.832 7.567 8.290 0.231 0.030 0.534 144 T N 3.403 118.252 114.554 0.491 0.000 2.881 144 T HA 0.761 nan 4.350 nan 0.000 0.290 144 T C -1.422 173.422 174.700 0.241 0.000 1.000 144 T CA -0.495 61.792 62.100 0.312 0.000 0.978 144 T CB 2.640 71.570 68.868 0.103 0.000 0.997 144 T HN 0.461 9.068 8.240 0.611 0.000 0.443 145 V N 1.057 121.090 119.914 0.198 0.000 2.513 145 V HA 1.097 nan 4.120 nan 0.000 0.299 145 V C -2.026 173.996 176.094 -0.120 0.000 1.035 145 V CA -2.714 59.591 62.300 0.007 0.000 0.889 145 V CB 1.243 33.115 31.823 0.082 0.000 0.988 145 V HN 0.430 8.794 8.190 0.291 0.000 0.440 146 L N 3.121 124.179 121.223 -0.275 0.000 2.356 146 L HA 0.798 nan 4.340 nan 0.000 0.277 146 L C -1.297 175.451 176.870 -0.203 0.000 0.996 146 L CA -1.191 53.513 54.840 -0.226 0.000 0.822 146 L CB 2.658 44.469 42.059 -0.414 0.000 1.256 146 L HN 0.425 8.470 8.230 -0.309 0.000 0.413 147 F N 0.660 120.654 119.950 0.074 0.000 2.469 147 F HA 0.552 nan 4.527 nan 0.000 0.332 147 F C 0.532 176.252 175.800 -0.135 0.000 1.103 147 F CA -1.570 56.330 58.000 -0.167 0.000 0.979 147 F CB 1.482 40.243 39.000 -0.397 0.000 1.137 147 F HN 0.631 9.146 8.300 0.359 0.000 0.463 148 G N 2.951 111.690 108.800 -0.102 0.000 2.366 148 G HA2 -0.548 nan 3.960 nan 0.000 0.299 148 G HA3 -0.548 nan 3.960 nan 0.000 0.299 148 G C -1.031 174.067 174.900 0.332 0.000 1.020 148 G CA 0.706 45.970 45.100 0.274 0.000 1.026 148 G HN 0.607 8.750 8.290 -0.246 0.000 0.512 149 Y N 1.124 121.497 120.300 0.121 0.000 2.754 149 Y HA -0.168 nan 4.550 nan 0.000 0.349 149 Y C 0.236 176.174 175.900 0.064 0.000 1.179 149 Y CA -2.057 56.087 58.100 0.074 0.000 1.538 149 Y CB 0.019 38.502 38.460 0.039 0.000 1.200 149 Y HN -0.728 7.763 8.280 0.353 0.000 0.522 150 T N 3.927 118.526 114.554 0.075 0.000 3.007 150 T HA -0.188 nan 4.350 nan 0.000 0.270 150 T C 0.133 174.693 174.700 -0.233 0.000 1.107 150 T CA 1.692 63.755 62.100 -0.063 0.000 1.118 150 T CB -0.434 68.425 68.868 -0.015 0.000 0.889 150 T HN 0.082 8.443 8.240 0.202 0.000 0.506 151 K N -1.713 118.360 120.400 -0.545 0.000 2.576 151 K HA 0.243 nan 4.320 nan 0.000 0.209 151 K C -0.148 175.925 176.600 -0.878 0.000 1.049 151 K CA -1.414 54.512 56.287 -0.601 0.000 1.140 151 K CB -1.130 31.126 32.500 -0.408 0.000 0.871 151 K HN -0.332 7.502 8.250 -0.644 0.029 0.479 152 N N 1.929 120.131 118.700 -0.830 0.000 2.084 152 N HA -0.339 nan 4.740 nan 0.000 0.190 152 N C 1.207 176.600 175.510 -0.194 0.000 1.030 152 N CA 4.082 56.861 53.050 -0.451 0.000 0.849 152 N CB 0.085 38.500 38.487 -0.120 0.000 1.012 152 N HN -0.372 7.573 8.380 -0.606 0.072 0.423 153 L N -1.781 119.353 121.223 -0.148 0.000 2.072 153 L HA -0.249 nan 4.340 nan 0.000 0.205 153 L C 2.164 178.986 176.870 -0.080 0.000 1.079 153 L CA 3.225 58.017 54.840 -0.079 0.000 0.752 153 L CB -0.344 41.681 42.059 -0.057 0.000 0.906 153 L HN -0.195 7.940 8.230 -0.158 0.000 0.436 154 Q N -1.603 118.130 119.800 -0.112 0.000 2.124 154 Q HA -0.327 nan 4.340 nan 0.000 0.202 154 Q C 1.081 177.043 176.000 -0.063 0.000 0.977 154 Q CA 3.060 58.813 55.803 -0.083 0.000 0.850 154 Q CB -0.279 28.403 28.738 -0.094 0.000 0.901 154 Q HN 0.298 8.476 8.270 -0.153 0.000 0.429 155 N N -3.801 114.848 118.700 -0.085 0.000 2.268 155 N HA 0.128 nan 4.740 nan 0.000 0.204 155 N C -1.012 174.511 175.510 0.021 0.000 1.124 155 N CA -0.664 52.379 53.050 -0.012 0.000 0.838 155 N CB 0.653 39.164 38.487 0.041 0.000 0.994 155 N HN -0.146 8.135 8.380 -0.165 0.000 0.489 156 R N -3.123 117.376 120.500 -0.003 0.000 3.416 156 R HA -0.412 nan 4.340 nan 0.000 0.263 156 R C 0.316 176.645 176.300 0.048 0.000 1.053 156 R CA 0.491 56.600 56.100 0.015 0.000 0.705 156 R CB -3.083 27.225 30.300 0.014 0.000 1.124 156 R HN -0.058 7.997 8.270 -0.033 0.195 0.444 157 G N -4.310 104.542 108.800 0.086 0.000 2.153 157 G HA2 -0.410 nan 3.960 nan 0.000 0.252 157 G HA3 -0.410 nan 3.960 nan 0.000 0.252 157 G C -0.691 174.314 174.900 0.174 0.000 0.994 157 G CA 0.366 45.556 45.100 0.150 0.000 0.698 157 G HN 0.446 8.763 8.290 0.045 0.000 0.521 158 R N -1.806 118.814 120.500 0.200 0.000 2.919 158 R HA 0.316 nan 4.340 nan 0.000 0.260 158 R C -1.521 174.899 176.300 0.199 0.000 1.067 158 R CA -2.486 53.705 56.100 0.152 0.000 1.003 158 R CB 2.705 33.065 30.300 0.100 0.000 1.192 158 R HN -0.566 7.697 8.270 0.204 0.129 0.488 159 I N 2.363 123.020 120.570 0.145 0.000 2.339 159 I HA 0.298 nan 4.170 nan 0.000 0.290 159 I C -1.782 174.410 176.117 0.125 0.000 0.994 159 I CA -3.466 57.904 61.300 0.116 0.000 1.191 159 I CB 1.169 39.190 38.000 0.034 0.000 1.343 159 I HN 0.291 8.594 8.210 0.155 0.000 0.458 160 P HA -0.142 nan 4.420 nan 0.000 0.264 160 P C -1.557 175.789 177.300 0.076 0.000 1.183 160 P CA 0.980 64.122 63.100 0.071 0.000 0.763 160 P CB 0.193 31.922 31.700 0.048 0.000 0.807 161 N N -3.670 115.074 118.700 0.073 0.000 2.800 161 N HA -0.454 nan 4.740 nan 0.000 0.250 161 N C -2.019 173.572 175.510 0.135 0.000 1.078 161 N CA 1.313 54.406 53.050 0.072 0.000 0.804 161 N CB -1.386 37.130 38.487 0.047 0.000 1.135 161 N HN 0.271 8.687 8.380 0.060 0.000 0.565 162 Y N 0.164 120.453 120.300 -0.018 0.000 2.442 162 Y HA 0.304 nan 4.550 nan 0.000 0.344 162 Y C -2.723 173.172 175.900 -0.009 0.000 0.976 162 Y CA -2.768 55.319 58.100 -0.022 0.000 1.040 162 Y CB 2.875 41.316 38.460 -0.031 0.000 1.228 162 Y HN -0.751 7.606 8.280 0.177 0.030 0.451 163 P HA 0.017 nan 4.420 nan 0.000 0.271 163 P C -0.327 176.848 177.300 -0.209 0.000 1.216 163 P CA -0.310 62.631 63.100 -0.266 0.000 0.776 163 P CB 0.836 32.368 31.700 -0.281 0.000 0.881 164 A N 4.085 126.855 122.820 -0.084 0.000 1.940 164 A HA -0.261 nan 4.320 nan 0.000 0.219 164 A C 1.897 179.467 177.584 -0.022 0.000 1.176 164 A CA 2.960 54.977 52.037 -0.034 0.000 0.631 164 A CB -0.771 18.217 19.000 -0.020 0.000 0.814 164 A HN 0.443 8.553 8.150 -0.067 0.000 0.446 165 D N -4.888 115.491 120.400 -0.035 0.000 2.312 165 D HA -0.218 nan 4.640 nan 0.000 0.211 165 D C 1.332 177.688 176.300 0.092 0.000 0.964 165 D CA 2.330 56.343 54.000 0.022 0.000 0.877 165 D CB -0.841 39.953 40.800 -0.010 0.000 0.924 165 D HN 0.424 8.756 8.370 -0.064 0.000 0.515 166 R N -2.455 118.043 120.500 -0.004 0.000 2.334 166 R HA 0.193 nan 4.340 nan 0.000 0.216 166 R C -0.913 175.601 176.300 0.357 0.000 0.905 166 R CA -0.191 55.955 56.100 0.076 0.000 1.064 166 R CB 0.702 30.829 30.300 -0.288 0.000 1.046 166 R HN -0.608 7.423 8.270 -0.128 0.162 0.508 167 T N 1.016 115.713 114.554 0.238 0.000 2.823 167 T HA 0.495 nan 4.350 nan 0.000 0.279 167 T C -1.548 173.025 174.700 -0.211 0.000 0.998 167 T CA -0.513 61.669 62.100 0.138 0.000 0.994 167 T CB 1.394 70.318 68.868 0.093 0.000 0.960 167 T HN -0.622 7.523 8.240 0.134 0.176 0.448 168 K N 6.325 126.423 120.400 -0.504 0.000 2.471 168 K HA 0.356 nan 4.320 nan 0.000 0.252 168 K C -2.129 174.075 176.600 -0.661 0.000 0.938 168 K CA -0.947 54.834 56.287 -0.844 0.000 0.796 168 K CB 3.375 34.941 32.500 -1.556 0.000 1.161 168 K HN 0.513 8.576 8.250 -0.312 0.000 0.425 169 V N 5.639 125.198 119.914 -0.592 0.000 2.459 169 V HA 0.616 nan 4.120 nan 0.000 0.295 169 V C -0.679 175.102 176.094 -0.522 0.000 1.029 169 V CA -0.959 61.104 62.300 -0.395 0.000 0.874 169 V CB 1.100 32.846 31.823 -0.128 0.000 0.985 169 V HN 0.129 7.943 8.190 -0.627 0.000 0.438 170 F N 7.081 126.951 119.950 -0.134 0.000 2.347 170 F HA 0.306 nan 4.527 nan 0.000 0.366 170 F C -1.549 174.375 175.800 0.207 0.000 1.107 170 F CA -1.484 56.542 58.000 0.045 0.000 1.058 170 F CB 1.713 40.755 39.000 0.071 0.000 1.236 170 F HN 0.874 9.147 8.300 -0.045 0.000 0.456 171 c N 5.769 124.608 118.600 0.399 0.000 2.383 171 c HA 0.306 nan 4.570 nan 0.000 0.330 171 c C -1.190 173.127 174.090 0.378 0.000 1.168 171 c CA -1.277 55.301 56.329 0.415 0.000 1.374 171 c CB 1.263 43.919 42.510 0.244 0.000 2.014 171 c HN 0.495 8.892 8.230 0.279 0.000 0.439 172 N N 6.776 125.733 118.700 0.428 0.000 2.508 172 N HA 0.056 nan 4.740 nan 0.000 0.264 172 N C 0.294 175.889 175.510 0.142 0.000 1.216 172 N CA 0.049 53.211 53.050 0.186 0.000 0.943 172 N CB 1.373 39.849 38.487 -0.019 0.000 1.113 172 N HN 0.381 9.166 8.380 0.674 0.000 0.447 173 T N 1.325 115.934 114.554 0.091 0.000 2.902 173 T HA -0.106 nan 4.350 nan 0.000 0.301 173 T C 0.998 175.736 174.700 0.063 0.000 1.012 173 T CA 2.368 64.510 62.100 0.071 0.000 1.151 173 T CB -0.056 68.842 68.868 0.050 0.000 0.946 173 T HN 0.401 8.689 8.240 0.080 0.000 0.542 174 G N 6.876 115.716 108.800 0.066 0.000 2.179 174 G HA2 -0.366 nan 3.960 nan 0.000 0.260 174 G HA3 -0.366 nan 3.960 nan 0.000 0.260 174 G C -1.164 173.788 174.900 0.085 0.000 0.977 174 G CA -0.224 44.912 45.100 0.060 0.000 0.641 174 G HN 0.372 8.702 8.290 0.067 0.000 0.533 175 D N 1.227 121.704 120.400 0.129 0.000 2.422 175 D HA 0.189 nan 4.640 nan 0.000 0.227 175 D C 0.785 177.166 176.300 0.135 0.000 1.190 175 D CA -1.804 52.310 54.000 0.190 0.000 0.905 175 D CB -0.343 40.666 40.800 0.348 0.000 1.034 175 D HN -0.403 7.991 8.370 0.133 0.056 0.507 176 L N 5.048 126.316 121.223 0.074 0.000 2.261 176 L HA -0.339 nan 4.340 nan 0.000 0.216 176 L C 1.373 178.252 176.870 0.015 0.000 1.114 176 L CA 2.380 57.240 54.840 0.034 0.000 0.777 176 L CB -0.405 41.660 42.059 0.010 0.000 0.910 176 L HN -0.057 8.216 8.230 0.071 0.000 0.440 177 V N -5.495 114.423 119.914 0.007 0.000 2.970 177 V HA -0.173 nan 4.120 nan 0.000 0.260 177 V C 1.750 177.856 176.094 0.020 0.000 1.100 177 V CA 2.480 64.770 62.300 -0.016 0.000 1.122 177 V CB -1.319 30.464 31.823 -0.066 0.000 0.721 177 V HN -0.504 7.856 8.190 0.012 -0.163 0.483 178 c N -1.159 117.486 118.600 0.076 0.000 2.539 178 c HA -0.004 nan 4.570 nan 0.000 0.268 178 c C 0.563 174.667 174.090 0.023 0.000 1.395 178 c CA 1.667 58.038 56.329 0.070 0.000 1.757 178 c CB -1.577 41.020 42.510 0.145 0.000 1.851 178 c HN -0.129 8.030 8.230 0.112 0.139 0.545 179 T N -0.687 113.877 114.554 0.016 0.000 3.266 179 T HA 0.245 nan 4.350 nan 0.000 0.278 179 T C 0.336 175.028 174.700 -0.014 0.000 1.010 179 T CA -0.089 62.014 62.100 0.005 0.000 0.909 179 T CB -0.484 68.399 68.868 0.025 0.000 1.122 179 T HN -0.373 7.695 8.240 0.021 0.184 0.536 180 G N 0.727 109.508 108.800 -0.032 0.000 2.175 180 G HA2 -0.347 nan 3.960 nan 0.000 0.244 180 G HA3 -0.347 nan 3.960 nan 0.000 0.244 180 G C -0.887 173.993 174.900 -0.035 0.000 0.982 180 G CA -0.027 45.048 45.100 -0.040 0.000 0.641 180 G HN -0.252 7.950 8.290 -0.039 0.065 0.527 181 S N -0.023 115.659 115.700 -0.030 0.000 2.747 181 S HA 0.284 nan 4.470 nan 0.000 0.300 181 S C 0.069 174.643 174.600 -0.044 0.000 1.121 181 S CA -1.639 56.543 58.200 -0.030 0.000 0.995 181 S CB 1.509 64.696 63.200 -0.021 0.000 1.113 181 S HN -0.528 7.726 8.310 -0.025 0.042 0.547 182 L N 0.553 121.749 121.223 -0.046 0.000 3.066 182 L HA 0.251 nan 4.340 nan 0.000 0.265 182 L C -0.574 176.255 176.870 -0.068 0.000 1.232 182 L CA -0.625 54.178 54.840 -0.062 0.000 1.031 182 L CB 0.310 42.339 42.059 -0.049 0.000 1.379 182 L HN 0.190 8.398 8.230 -0.037 0.000 0.563 183 I N 1.142 121.679 120.570 -0.056 0.000 2.529 183 I HA -0.064 nan 4.170 nan 0.000 0.284 183 I C -0.253 175.820 176.117 -0.073 0.000 1.082 183 I CA -0.686 60.586 61.300 -0.047 0.000 1.406 183 I CB 0.081 38.067 38.000 -0.023 0.000 1.405 183 I HN -0.636 7.486 8.210 -0.046 0.061 0.548 184 V N 6.563 126.439 119.914 -0.063 0.000 2.350 184 V HA 0.110 nan 4.120 nan 0.000 0.276 184 V C -1.117 174.985 176.094 0.014 0.000 1.028 184 V CA -0.271 61.989 62.300 -0.066 0.000 0.860 184 V CB 0.446 32.244 31.823 -0.041 0.000 0.990 184 V HN 0.211 8.376 8.190 -0.041 0.000 0.453 185 A N 7.542 130.392 122.820 0.050 0.000 2.346 185 A HA 0.425 nan 4.320 nan 0.000 0.313 185 A C -0.224 177.422 177.584 0.103 0.000 1.140 185 A CA -1.169 50.907 52.037 0.064 0.000 0.826 185 A CB 1.970 21.001 19.000 0.052 0.000 1.332 185 A HN 0.040 8.225 8.150 0.060 0.000 0.457 186 A N -0.869 121.995 122.820 0.073 0.000 1.917 186 A HA -0.159 nan 4.320 nan 0.000 0.219 186 A C -0.610 177.014 177.584 0.065 0.000 1.182 186 A CA 3.976 56.053 52.037 0.066 0.000 0.633 186 A CB -2.373 16.648 19.000 0.035 0.000 0.819 186 A HN 0.702 8.885 8.150 0.054 0.000 0.448 187 P HA -0.220 nan 4.420 nan 0.000 0.221 187 P C 1.376 178.691 177.300 0.025 0.000 1.145 187 P CA 2.474 65.579 63.100 0.009 0.000 0.795 187 P CB -0.366 31.354 31.700 0.033 0.000 0.775 188 H N -0.823 118.302 119.070 0.093 0.000 2.491 188 H HA -0.170 nan 4.556 nan 0.000 0.290 188 H C 0.933 176.459 175.328 0.330 0.000 1.050 188 H CA 2.651 58.870 56.048 0.285 0.000 1.309 188 H CB 0.134 30.047 29.762 0.252 0.000 1.392 188 H HN -0.377 8.016 8.280 0.272 0.050 0.554 189 L N -3.222 118.077 121.223 0.128 0.000 2.653 189 L HA 0.080 nan 4.340 nan 0.000 0.231 189 L C -0.570 176.259 176.870 -0.068 0.000 1.153 189 L CA -0.896 53.982 54.840 0.064 0.000 0.933 189 L CB -0.673 41.438 42.059 0.088 0.000 1.175 189 L HN -0.466 7.697 8.230 0.130 0.146 0.473 190 A N -1.447 121.236 122.820 -0.229 0.000 2.965 190 A HA 0.315 nan 4.320 nan 0.000 0.304 190 A C -0.368 176.966 177.584 -0.417 0.000 1.214 190 A CA -0.039 51.836 52.037 -0.271 0.000 0.977 190 A CB -0.117 18.745 19.000 -0.231 0.000 1.127 190 A HN -0.814 7.066 8.150 -0.325 0.075 0.572 191 Y N -2.742 117.465 120.300 -0.155 0.000 2.457 191 Y HA 0.012 nan 4.550 nan 0.000 0.263 191 Y C 1.131 176.855 175.900 -0.292 0.000 1.164 191 Y CA -0.325 57.653 58.100 -0.203 0.000 1.274 191 Y CB -0.093 38.175 38.460 -0.320 0.000 1.097 191 Y HN -0.070 8.060 8.280 -0.154 0.057 0.523 192 G N 1.047 109.755 108.800 -0.154 0.000 2.491 192 G HA2 -0.318 nan 3.960 nan 0.000 0.218 192 G HA3 -0.318 nan 3.960 nan 0.000 0.218 192 G C -1.320 173.505 174.900 -0.125 0.000 1.180 192 G CA 2.406 47.409 45.100 -0.162 0.000 0.774 192 G HN 0.610 8.753 8.290 -0.150 0.057 0.562 193 P HA -0.227 nan 4.420 nan 0.000 0.216 193 P C 1.012 178.275 177.300 -0.062 0.000 1.153 193 P CA 2.793 65.857 63.100 -0.059 0.000 0.858 193 P CB -0.322 31.356 31.700 -0.036 0.000 0.789 194 D N -2.894 117.462 120.400 -0.072 0.000 2.117 194 D HA -0.308 nan 4.640 nan 0.000 0.197 194 D C 1.829 178.039 176.300 -0.149 0.000 0.987 194 D CA 3.333 57.230 54.000 -0.171 0.000 0.829 194 D CB -0.801 39.826 40.800 -0.288 0.000 0.961 194 D HN 0.028 8.370 8.370 -0.045 0.000 0.460 195 A N -1.343 121.394 122.820 -0.137 0.000 2.015 195 A HA -0.178 nan 4.320 nan 0.000 0.219 195 A C 1.050 178.578 177.584 -0.093 0.000 1.163 195 A CA 2.272 54.224 52.037 -0.143 0.000 0.646 195 A CB -0.454 18.312 19.000 -0.390 0.000 0.806 195 A HN -0.263 7.776 8.150 -0.185 0.000 0.448 196 R N -3.503 116.942 120.500 -0.091 0.000 2.200 196 R HA -0.081 nan 4.340 nan 0.000 0.208 196 R C 0.906 177.183 176.300 -0.038 0.000 1.033 196 R CA 1.733 57.794 56.100 -0.066 0.000 1.000 196 R CB 0.548 30.811 30.300 -0.063 0.000 0.906 196 R HN -0.421 7.661 8.270 -0.103 0.125 0.462 197 G N -2.120 106.666 108.800 -0.023 0.000 2.443 197 G HA2 0.440 nan 3.960 nan 0.000 0.188 197 G HA3 0.440 nan 3.960 nan 0.000 0.188 197 G C -2.036 172.893 174.900 0.048 0.000 1.654 197 G CA 0.415 45.520 45.100 0.007 0.000 0.685 197 G HN -0.366 7.794 8.290 -0.038 0.107 0.694 198 P HA -0.049 nan 4.420 nan 0.000 0.219 198 P C 0.996 178.466 177.300 0.283 0.000 1.150 198 P CA 2.114 65.334 63.100 0.199 0.000 0.814 198 P CB -0.202 31.681 31.700 0.306 0.000 0.787 199 A N -1.535 121.362 122.820 0.128 0.000 1.855 199 A HA -0.057 nan 4.320 nan 0.000 0.215 199 A C -0.962 176.759 177.584 0.228 0.000 1.191 199 A CA 4.810 56.982 52.037 0.225 0.000 0.613 199 A CB -2.638 16.424 19.000 0.105 0.000 0.829 199 A HN 0.429 8.549 8.150 -0.050 0.000 0.442 200 P HA -0.240 nan 4.420 nan 0.000 0.218 200 P C 1.607 178.949 177.300 0.071 0.000 1.149 200 P CA 2.665 65.790 63.100 0.042 0.000 0.817 200 P CB -0.587 31.096 31.700 -0.029 0.000 0.785 201 E N -0.505 119.756 120.200 0.102 0.000 2.058 201 E HA -0.364 nan 4.350 nan 0.000 0.194 201 E C 1.991 178.679 176.600 0.147 0.000 0.997 201 E CA 3.213 59.672 56.400 0.098 0.000 0.801 201 E CB -0.181 29.586 29.700 0.112 0.000 0.746 201 E HN -0.195 8.226 8.360 0.102 0.000 0.450 202 F N 0.620 120.622 119.950 0.087 0.000 2.102 202 F HA -0.349 nan 4.527 nan 0.000 0.298 202 F C 1.493 177.342 175.800 0.083 0.000 1.105 202 F CA 3.516 61.568 58.000 0.087 0.000 1.239 202 F CB 0.236 39.306 39.000 0.117 0.000 0.991 202 F HN -0.136 8.400 8.300 0.393 0.000 0.474 203 L N -1.344 119.967 121.223 0.146 0.000 2.046 203 L HA -0.499 nan 4.340 nan 0.000 0.208 203 L C 2.187 179.072 176.870 0.025 0.000 1.077 203 L CA 3.544 58.411 54.840 0.045 0.000 0.747 203 L CB -0.358 41.762 42.059 0.101 0.000 0.896 203 L HN -0.257 8.160 8.230 0.312 0.000 0.432 204 I N -1.504 119.101 120.570 0.058 0.000 2.252 204 I HA -0.605 nan 4.170 nan 0.000 0.245 204 I C 1.723 177.862 176.117 0.037 0.000 1.102 204 I CA 4.555 65.915 61.300 0.101 0.000 1.385 204 I CB -0.313 37.648 38.000 -0.065 0.000 1.064 204 I HN 0.222 8.460 8.210 0.046 0.000 0.414 205 E N 0.435 120.607 120.200 -0.048 0.000 2.110 205 E HA -0.409 nan 4.350 nan 0.000 0.193 205 E C 2.451 178.970 176.600 -0.134 0.000 0.988 205 E CA 3.588 59.940 56.400 -0.081 0.000 0.804 205 E CB -0.186 29.460 29.700 -0.090 0.000 0.745 205 E HN -0.143 8.189 8.360 -0.046 0.000 0.458 206 K N -1.764 118.485 120.400 -0.252 0.000 2.155 206 K HA -0.167 nan 4.320 nan 0.000 0.203 206 K C 2.779 179.316 176.600 -0.105 0.000 1.052 206 K CA 2.046 58.183 56.287 -0.249 0.000 0.948 206 K CB -0.282 31.965 32.500 -0.421 0.000 0.728 206 K HN -0.188 7.863 8.250 -0.332 0.000 0.448 207 V N 0.401 120.294 119.914 -0.036 0.000 2.307 207 V HA -0.383 nan 4.120 nan 0.000 0.245 207 V C 1.977 178.081 176.094 0.016 0.000 1.045 207 V CA 4.413 66.710 62.300 -0.005 0.000 1.024 207 V CB -0.640 31.195 31.823 0.021 0.000 0.651 207 V HN 0.141 8.318 8.190 -0.021 0.000 0.449 208 R N -1.076 119.458 120.500 0.056 0.000 2.148 208 R HA -0.287 nan 4.340 nan 0.000 0.227 208 R C 2.142 178.443 176.300 0.001 0.000 1.103 208 R CA 2.846 58.973 56.100 0.045 0.000 0.983 208 R CB -0.339 29.989 30.300 0.047 0.000 0.874 208 R HN 0.201 8.517 8.270 0.076 0.000 0.451 209 A N -1.000 121.805 122.820 -0.025 0.000 1.972 209 A HA -0.152 nan 4.320 nan 0.000 0.219 209 A C 1.108 178.674 177.584 -0.030 0.000 1.169 209 A CA 2.607 54.623 52.037 -0.035 0.000 0.635 209 A CB 0.021 18.986 19.000 -0.058 0.000 0.810 209 A HN -0.066 7.960 8.150 -0.037 0.102 0.446 210 V N -8.294 111.601 119.914 -0.032 0.000 3.263 210 V HA 0.207 nan 4.120 nan 0.000 0.248 210 V C 0.704 176.783 176.094 -0.026 0.000 1.145 210 V CA 0.072 62.354 62.300 -0.030 0.000 1.107 210 V CB 1.015 32.817 31.823 -0.034 0.000 0.797 210 V HN -0.580 7.576 8.190 -0.034 0.013 0.467 211 R N -2.792 117.694 120.500 -0.023 0.000 2.559 211 R HA -0.180 nan 4.340 nan 0.000 0.370 211 R C -0.129 176.145 176.300 -0.043 0.000 0.313 211 R CA 0.391 56.479 56.100 -0.021 0.000 1.423 211 R CB -0.374 29.915 30.300 -0.019 0.000 1.802 211 R HN 0.573 8.830 8.270 -0.021 0.000 0.241 212 G N -1.778 106.971 108.800 -0.084 0.000 2.731 212 G HA2 -0.263 nan 3.960 nan 0.000 0.218 212 G HA3 -0.263 nan 3.960 nan 0.000 0.218 212 G C -1.946 172.887 174.900 -0.111 0.000 1.349 212 G CA -0.231 44.791 45.100 -0.129 0.000 1.225 212 G HN -0.187 8.054 8.290 -0.081 0.000 0.526 213 S N 0.000 115.645 115.700 -0.091 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 213 S CB 0.000 63.133 63.200 -0.113 0.000 0.593 213 S HN 0.000 8.263 8.310 -0.078 0.000 0.517