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 3m7l_1_A DATA FIRST_RESID 6 DATA SEQUENCE PFPLPTGYFG IPLGLAALSL AWFHLENLFP AARXVSDVLG IVASAVWILF DATA SEQUENCE ILXYAYKLRY YFEEVRAEYH SPVRFSFIAL IPITTXLVGD ILYRWNPLIA DATA SEQUENCE EVLIWIGTIG QLLFSTLRVS ELWQGGVFEQ KSTHPSFYLP AVAANFTSAS DATA SEQUENCE SLALLGYHDL GYLFFGAGXI AWIIFEPVLL QHLRISSLEP QFRATXGIVL DATA SEQUENCE APAFVCVSAY LSINHGEVDT LAKILWGYGF LQLFFLLRLF PWIVEKGLNI DATA SEQUENCE GLWAFSFGLA SXANSATAFY HGNVLQGVSI FAFVFSNVXI GLLVLXTIYK DATA SEQUENCE LTKGQFFL 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.458 177.300 0.263 0.000 1.155 6 P CA 0.000 63.175 63.100 0.125 0.000 0.800 6 P CB 0.000 31.816 31.700 0.193 0.000 0.726 7 F N -1.468 118.417 119.950 -0.109 0.000 2.703 7 F HA 0.721 5.249 4.527 0.003 0.000 0.308 7 F C -3.126 172.330 175.800 -0.574 0.000 1.126 7 F CA -1.884 55.955 58.000 -0.269 0.000 0.959 7 F CB 1.056 39.891 39.000 -0.276 0.000 1.297 7 F HN 0.038 nan 8.300 nan 0.000 0.441 8 P HA 0.263 nan 4.420 nan 0.000 0.287 8 P C -0.741 176.281 177.300 -0.463 0.000 1.294 8 P CA -0.092 62.448 63.100 -0.934 0.000 0.776 8 P CB 1.726 32.930 31.700 -0.827 0.000 0.889 9 L N 7.292 128.205 121.223 -0.518 0.000 2.513 9 L HA 0.220 4.561 4.340 0.002 0.000 0.272 9 L C -2.345 174.481 176.870 -0.072 0.000 1.187 9 L CA -1.363 53.321 54.840 -0.259 0.000 0.895 9 L CB -0.551 41.344 42.059 -0.273 0.000 1.147 9 L HN 0.250 nan 8.230 nan 0.000 0.483 10 P HA 0.185 nan 4.420 nan 0.000 0.276 10 P C 0.370 177.771 177.300 0.168 0.000 1.243 10 P CA -0.157 62.989 63.100 0.076 0.000 0.768 10 P CB 0.772 32.560 31.700 0.147 0.000 0.856 11 T N 1.904 116.577 114.554 0.199 0.000 2.833 11 T HA -0.110 4.241 4.350 0.002 0.000 0.269 11 T C 2.028 176.901 174.700 0.287 0.000 1.054 11 T CA 1.787 64.073 62.100 0.310 0.000 1.135 11 T CB -0.700 68.340 68.868 0.286 0.000 0.869 11 T HN 0.599 nan 8.240 nan 0.000 0.466 12 G N -0.214 108.633 108.800 0.078 0.000 2.498 12 G HA2 -0.177 3.784 3.960 0.002 0.000 0.219 12 G HA3 -0.177 3.784 3.960 0.002 0.000 0.219 12 G C 1.046 175.983 174.900 0.061 0.000 1.119 12 G CA 0.165 45.268 45.100 0.004 0.000 0.766 12 G HN 0.474 nan 8.290 nan 0.000 0.552 13 Y N -0.284 119.974 120.300 -0.070 0.000 2.403 13 Y HA 0.012 4.563 4.550 0.002 0.000 0.291 13 Y C 2.135 178.049 175.900 0.023 0.000 1.143 13 Y CA 0.422 58.423 58.100 -0.165 0.000 1.257 13 Y CB -0.348 37.810 38.460 -0.503 0.000 0.984 13 Y HN 0.236 nan 8.280 nan 0.000 0.550 14 F N -0.748 119.329 119.950 0.212 0.000 2.373 14 F HA -0.134 4.395 4.527 0.003 0.000 0.300 14 F C 2.397 178.279 175.800 0.138 0.000 1.080 14 F CA 1.147 59.306 58.000 0.265 0.000 1.417 14 F CB -0.748 38.352 39.000 0.166 0.000 1.070 14 F HN 0.029 nan 8.300 nan 0.000 0.546 15 G N 0.170 109.106 108.800 0.227 0.000 2.470 15 G HA2 -0.205 3.757 3.960 0.002 0.000 0.220 15 G HA3 -0.205 3.757 3.960 0.002 0.000 0.220 15 G C 1.717 176.623 174.900 0.011 0.000 1.121 15 G CA 0.791 45.977 45.100 0.144 0.000 0.766 15 G HN 0.373 nan 8.290 nan 0.000 0.553 16 I N 1.535 121.971 120.570 -0.224 0.000 2.133 16 I HA -0.081 4.091 4.170 0.002 0.000 0.238 16 I C 0.082 175.981 176.117 -0.364 0.000 1.074 16 I CA 0.982 61.836 61.300 -0.743 0.000 1.342 16 I CB -0.855 36.659 38.000 -0.810 0.000 1.053 16 I HN 0.108 nan 8.210 nan 0.000 0.404 17 P HA -0.165 nan 4.420 nan 0.000 0.220 17 P C 2.026 179.322 177.300 -0.007 0.000 1.148 17 P CA 1.385 64.447 63.100 -0.063 0.000 0.803 17 P CB 0.025 31.738 31.700 0.021 0.000 0.782 18 L N 0.002 121.231 121.223 0.011 0.000 1.989 18 L HA -0.099 4.242 4.340 0.002 0.000 0.211 18 L C 2.578 179.415 176.870 -0.054 0.000 1.071 18 L CA 2.302 57.095 54.840 -0.079 0.000 0.749 18 L CB -1.297 40.669 42.059 -0.155 0.000 0.890 18 L HN -0.001 nan 8.230 nan 0.000 0.431 19 G N -0.333 108.519 108.800 0.086 0.000 2.418 19 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 19 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 19 G C 1.543 176.574 174.900 0.218 0.000 1.158 19 G CA 0.918 46.164 45.100 0.244 0.000 0.771 19 G HN 0.371 nan 8.290 nan 0.000 0.545 20 L N 0.592 121.929 121.223 0.190 0.000 2.083 20 L HA -0.045 4.296 4.340 0.002 0.000 0.209 20 L C 3.400 180.316 176.870 0.076 0.000 1.083 20 L CA 0.980 55.904 54.840 0.140 0.000 0.752 20 L CB -0.392 41.717 42.059 0.083 0.000 0.899 20 L HN 0.316 nan 8.230 nan 0.000 0.433 21 A N 0.083 122.919 122.820 0.027 0.000 1.873 21 A HA -0.136 4.185 4.320 0.002 0.000 0.215 21 A C 2.551 180.139 177.584 0.008 0.000 1.186 21 A CA 1.613 53.641 52.037 -0.015 0.000 0.616 21 A CB -0.740 18.215 19.000 -0.076 0.000 0.823 21 A HN 0.376 nan 8.150 nan 0.000 0.442 22 A N -0.660 122.179 122.820 0.032 0.000 1.940 22 A HA -0.080 4.241 4.320 0.002 0.000 0.219 22 A C 2.128 179.786 177.584 0.124 0.000 1.176 22 A CA 1.808 53.898 52.037 0.087 0.000 0.631 22 A CB -0.583 18.507 19.000 0.151 0.000 0.814 22 A HN 0.614 nan 8.150 nan 0.000 0.446 23 L N -0.319 120.990 121.223 0.143 0.000 2.093 23 L HA -0.068 4.273 4.340 0.002 0.000 0.208 23 L C 2.640 179.676 176.870 0.276 0.000 1.085 23 L CA 2.262 57.221 54.840 0.200 0.000 0.755 23 L CB -0.660 41.514 42.059 0.192 0.000 0.904 23 L HN 0.383 nan 8.230 nan 0.000 0.435 24 S N -0.795 115.006 115.700 0.167 0.000 2.359 24 S HA -0.209 4.262 4.470 0.002 0.000 0.224 24 S C 2.038 176.720 174.600 0.137 0.000 1.035 24 S CA 1.823 60.108 58.200 0.142 0.000 1.018 24 S CB -0.390 62.831 63.200 0.035 0.000 0.876 24 S HN 0.494 nan 8.310 nan 0.000 0.448 25 L N 0.941 122.184 121.223 0.035 0.000 2.093 25 L HA -0.017 4.324 4.340 0.002 0.000 0.208 25 L C 2.973 179.782 176.870 -0.102 0.000 1.085 25 L CA 1.044 55.821 54.840 -0.106 0.000 0.755 25 L CB -0.727 41.272 42.059 -0.101 0.000 0.904 25 L HN 0.421 nan 8.230 nan 0.000 0.435 26 A N -0.305 122.588 122.820 0.122 0.000 1.883 26 A HA -0.238 4.083 4.320 0.002 0.000 0.217 26 A C 1.914 179.647 177.584 0.249 0.000 1.186 26 A CA 1.633 53.799 52.037 0.215 0.000 0.624 26 A CB -1.021 18.107 19.000 0.212 0.000 0.822 26 A HN 0.500 nan 8.150 nan 0.000 0.444 27 W N -1.537 119.900 121.300 0.228 0.000 2.402 27 W HA -0.066 4.596 4.660 0.002 0.000 0.286 27 W C 1.953 178.549 176.519 0.128 0.000 1.221 27 W CA 0.965 58.455 57.345 0.243 0.000 1.257 27 W CB -0.546 29.040 29.460 0.210 0.000 1.120 27 W HN 0.422 nan 8.180 nan 0.000 0.551 28 F N 0.230 120.242 119.950 0.103 0.000 2.161 28 F HA -0.251 4.277 4.527 0.002 0.000 0.300 28 F C 2.086 177.877 175.800 -0.014 0.000 1.089 28 F CA 2.096 60.066 58.000 -0.050 0.000 1.282 28 F CB -0.703 38.152 39.000 -0.241 0.000 1.010 28 F HN -0.007 nan 8.300 nan 0.000 0.485 29 H N -1.499 117.665 119.070 0.157 0.000 2.563 29 H HA -0.001 4.556 4.556 0.003 0.000 0.272 29 H C 1.468 176.766 175.328 -0.051 0.000 1.005 29 H CA 0.131 56.191 56.048 0.020 0.000 1.171 29 H CB 0.162 29.969 29.762 0.074 0.000 1.351 29 H HN 0.206 nan 8.280 nan 0.000 0.602 30 L N 0.353 121.606 121.223 0.050 0.000 2.585 30 L HA 0.037 4.378 4.340 0.002 0.000 0.226 30 L C 2.091 178.974 176.870 0.022 0.000 1.113 30 L CA 0.839 55.680 54.840 0.002 0.000 0.876 30 L CB -0.017 42.002 42.059 -0.066 0.000 1.072 30 L HN 0.230 nan 8.230 nan 0.000 0.468 31 E N -0.367 119.795 120.200 -0.064 0.000 2.118 31 E HA -0.250 4.101 4.350 0.002 0.000 0.195 31 E C 1.275 177.841 176.600 -0.058 0.000 0.992 31 E CA 1.276 57.611 56.400 -0.109 0.000 0.804 31 E CB 0.187 29.728 29.700 -0.265 0.000 0.741 31 E HN 0.466 nan 8.360 nan 0.000 0.458 32 N N -0.011 118.664 118.700 -0.041 0.000 2.459 32 N HA -0.069 4.673 4.740 0.002 0.000 0.181 32 N C 1.600 177.155 175.510 0.075 0.000 1.046 32 N CA 0.651 53.708 53.050 0.012 0.000 0.904 32 N CB 0.111 38.614 38.487 0.027 0.000 0.964 32 N HN 0.293 nan 8.380 nan 0.000 0.444 33 L N -1.807 119.479 121.223 0.105 0.000 2.316 33 L HA 0.200 4.541 4.340 0.002 0.000 0.207 33 L C -0.111 176.878 176.870 0.198 0.000 1.070 33 L CA 0.262 55.187 54.840 0.141 0.000 0.820 33 L CB 0.290 42.432 42.059 0.139 0.000 0.992 33 L HN -0.033 nan 8.230 nan 0.000 0.466 34 F N 0.874 120.821 119.950 -0.005 0.000 2.959 34 F HA 0.437 4.964 4.527 0.000 0.000 0.379 34 F C -2.365 173.454 175.800 0.033 0.000 1.215 34 F CA -2.984 55.022 58.000 0.010 0.000 1.190 34 F CB 0.902 39.898 39.000 -0.008 0.000 1.574 34 F HN -0.221 nan 8.300 nan 0.000 0.575 35 P HA -0.216 nan 4.420 nan 0.000 0.217 35 P C 1.479 178.558 177.300 -0.369 0.000 1.148 35 P CA 2.352 65.333 63.100 -0.198 0.000 0.834 35 P CB 0.192 31.832 31.700 -0.100 0.000 0.783 36 A N -0.409 121.974 122.820 -0.729 0.000 2.121 36 A HA -0.027 4.295 4.320 0.002 0.000 0.218 36 A C 2.220 179.488 177.584 -0.527 0.000 1.154 36 A CA 1.521 53.170 52.037 -0.648 0.000 0.679 36 A CB -1.351 17.235 19.000 -0.690 0.000 0.795 36 A HN 0.204 nan 8.150 nan 0.000 0.458 37 A N -0.047 122.447 122.820 -0.544 0.000 1.972 37 A HA -0.028 4.294 4.320 0.002 0.000 0.219 37 A C 1.661 179.293 177.584 0.081 0.000 1.169 37 A CA 1.520 53.612 52.037 0.092 0.000 0.635 37 A CB -0.349 18.841 19.000 0.318 0.000 0.810 37 A HN 0.538 nan 8.150 nan 0.000 0.446 41 S N 0.601 116.267 115.700 -0.056 0.000 2.368 41 S HA -0.240 4.231 4.470 0.002 0.000 0.225 41 S C 1.528 176.177 174.600 0.081 0.000 1.030 41 S CA 2.550 60.808 58.200 0.097 0.000 0.999 41 S CB -0.256 63.104 63.200 0.267 0.000 0.844 41 S HN 0.651 nan 8.310 nan 0.000 0.459 42 D N 0.620 121.088 120.400 0.114 0.000 2.117 42 D HA -0.052 4.589 4.640 0.002 0.000 0.197 42 D C 2.112 178.510 176.300 0.163 0.000 0.987 42 D CA 1.099 55.231 54.000 0.220 0.000 0.829 42 D CB -0.632 40.344 40.800 0.294 0.000 0.961 42 D HN 0.299 nan 8.370 nan 0.000 0.460 43 V N 1.014 120.959 119.914 0.052 0.000 2.295 43 V HA -0.222 3.899 4.120 0.002 0.000 0.246 43 V C 2.672 178.769 176.094 0.004 0.000 1.049 43 V CA 1.182 63.487 62.300 0.008 0.000 1.024 43 V CB -0.509 31.285 31.823 -0.049 0.000 0.648 43 V HN 0.198 nan 8.190 nan 0.000 0.447 44 L N 0.325 121.533 121.223 -0.025 0.000 2.042 44 L HA -0.139 4.202 4.340 0.002 0.000 0.210 44 L C 2.604 179.492 176.870 0.030 0.000 1.076 44 L CA 1.862 56.697 54.840 -0.008 0.000 0.749 44 L CB -1.085 40.961 42.059 -0.022 0.000 0.893 44 L HN 0.489 nan 8.230 nan 0.000 0.432 45 G N -0.104 108.731 108.800 0.059 0.000 2.408 45 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 45 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 45 G C 1.583 176.558 174.900 0.124 0.000 1.150 45 G CA 0.517 45.664 45.100 0.077 0.000 0.776 45 G HN 0.277 nan 8.290 nan 0.000 0.542 46 I N 0.357 121.016 120.570 0.148 0.000 2.252 46 I HA -0.139 4.032 4.170 0.002 0.000 0.245 46 I C 2.758 178.896 176.117 0.035 0.000 1.102 46 I CA 0.435 61.789 61.300 0.090 0.000 1.385 46 I CB -0.184 37.840 38.000 0.039 0.000 1.064 46 I HN 0.017 nan 8.210 nan 0.000 0.414 47 V N 1.030 120.953 119.914 0.016 0.000 2.295 47 V HA -0.303 3.818 4.120 0.002 0.000 0.246 47 V C 2.727 178.807 176.094 -0.024 0.000 1.049 47 V CA 2.041 64.332 62.300 -0.015 0.000 1.024 47 V CB -1.054 30.756 31.823 -0.020 0.000 0.648 47 V HN 0.496 nan 8.190 nan 0.000 0.447 48 A N -0.375 122.443 122.820 -0.004 0.000 1.908 48 A HA -0.219 4.102 4.320 0.002 0.000 0.218 48 A C 2.485 180.087 177.584 0.031 0.000 1.181 48 A CA 2.350 54.380 52.037 -0.011 0.000 0.627 48 A CB -0.722 18.273 19.000 -0.007 0.000 0.818 48 A HN 0.514 nan 8.150 nan 0.000 0.445 49 S N -0.202 115.533 115.700 0.058 0.000 2.368 49 S HA -0.013 4.458 4.470 0.002 0.000 0.225 49 S C 2.306 177.019 174.600 0.188 0.000 1.030 49 S CA 1.141 59.424 58.200 0.139 0.000 0.999 49 S CB -0.454 62.818 63.200 0.120 0.000 0.844 49 S HN 0.799 nan 8.310 nan 0.000 0.459 50 A N 1.153 124.014 122.820 0.069 0.000 1.902 50 A HA -0.036 4.286 4.320 0.002 0.000 0.217 50 A C 2.331 179.880 177.584 -0.059 0.000 1.181 50 A CA 1.463 53.510 52.037 0.016 0.000 0.623 50 A CB -0.878 18.107 19.000 -0.026 0.000 0.818 50 A HN 0.342 nan 8.150 nan 0.000 0.443 51 V N -1.997 117.831 119.914 -0.143 0.000 2.343 51 V HA -0.257 3.864 4.120 0.002 0.000 0.247 51 V C 2.185 178.005 176.094 -0.457 0.000 1.051 51 V CA 1.846 63.895 62.300 -0.419 0.000 1.036 51 V CB -1.021 30.498 31.823 -0.506 0.000 0.654 51 V HN 0.870 nan 8.190 nan 0.000 0.451 52 W N 0.761 121.881 121.300 -0.300 0.000 2.335 52 W HA -0.211 4.450 4.660 0.002 0.000 0.311 52 W C 2.172 178.693 176.519 0.003 0.000 1.213 52 W CA 1.916 59.201 57.345 -0.100 0.000 1.274 52 W CB -0.297 29.170 29.460 0.012 0.000 1.148 52 W HN 0.189 nan 8.180 nan 0.000 0.498 53 I N 0.284 120.826 120.570 -0.047 0.000 2.163 53 I HA -0.332 3.840 4.170 0.002 0.000 0.243 53 I C 2.455 178.456 176.117 -0.193 0.000 1.085 53 I CA 1.571 62.730 61.300 -0.236 0.000 1.347 53 I CB -0.935 37.056 38.000 -0.014 0.000 1.044 53 I HN 0.112 nan 8.210 nan 0.000 0.408 54 L N 0.276 121.428 121.223 -0.118 0.000 2.017 54 L HA -0.215 4.126 4.340 0.002 0.000 0.208 54 L C 2.217 179.156 176.870 0.114 0.000 1.073 54 L CA 2.022 56.852 54.840 -0.016 0.000 0.745 54 L CB -0.684 41.370 42.059 -0.008 0.000 0.894 54 L HN 0.034 nan 8.230 nan 0.000 0.432 55 F N -0.470 119.354 119.950 -0.211 0.000 2.234 55 F HA -0.128 4.401 4.527 0.002 0.000 0.299 55 F C 2.497 178.222 175.800 -0.124 0.000 1.087 55 F CA 0.448 58.247 58.000 -0.334 0.000 1.340 55 F CB -0.916 37.568 39.000 -0.861 0.000 1.031 55 F HN 0.060 nan 8.300 nan 0.000 0.500 56 I N -0.061 120.524 120.570 0.025 0.000 2.226 56 I HA -0.217 3.954 4.170 0.002 0.000 0.245 56 I C 1.541 177.695 176.117 0.061 0.000 1.100 56 I CA 0.783 62.095 61.300 0.020 0.000 1.374 56 I CB -1.097 36.619 38.000 -0.474 0.000 1.057 56 I HN -0.055 nan 8.210 nan 0.000 0.413 60 A N 0.166 123.102 122.820 0.194 0.000 1.902 60 A HA -0.214 4.108 4.320 0.002 0.000 0.217 60 A C 1.756 179.387 177.584 0.078 0.000 1.181 60 A CA 2.059 54.163 52.037 0.113 0.000 0.623 60 A CB -1.192 17.866 19.000 0.097 0.000 0.818 60 A HN 0.684 nan 8.150 nan 0.000 0.443 61 Y N 0.393 120.696 120.300 0.005 0.000 2.181 61 Y HA -0.219 4.333 4.550 0.003 0.000 0.288 61 Y C 2.435 178.390 175.900 0.092 0.000 1.146 61 Y CA 2.344 60.494 58.100 0.083 0.000 1.164 61 Y CB -0.105 38.384 38.460 0.048 0.000 0.982 61 Y HN 0.303 nan 8.280 nan 0.000 0.515 62 K N 0.075 120.536 120.400 0.103 0.000 2.057 62 K HA -0.180 4.141 4.320 0.002 0.000 0.207 62 K C 1.978 178.546 176.600 -0.053 0.000 1.049 62 K CA 1.649 57.926 56.287 -0.017 0.000 0.931 62 K CB -0.338 31.921 32.500 -0.402 0.000 0.714 62 K HN 0.393 nan 8.250 nan 0.000 0.440 63 L N 0.401 121.543 121.223 -0.134 0.000 2.131 63 L HA -0.159 4.182 4.340 0.002 0.000 0.210 63 L C 2.664 179.536 176.870 0.005 0.000 1.092 63 L CA 0.900 55.748 54.840 0.014 0.000 0.759 63 L CB -0.251 41.832 42.059 0.040 0.000 0.903 63 L HN 0.114 nan 8.230 nan 0.000 0.435 64 R N -0.619 119.764 120.500 -0.194 0.000 2.080 64 R HA -0.101 4.241 4.340 0.002 0.000 0.222 64 R C 1.448 177.371 176.300 -0.629 0.000 1.107 64 R CA 1.668 57.469 56.100 -0.499 0.000 0.980 64 R CB -0.254 29.587 30.300 -0.764 0.000 0.879 64 R HN 0.301 nan 8.270 nan 0.000 0.439 65 Y N -2.701 117.454 120.300 -0.242 0.000 2.426 65 Y HA 0.275 4.827 4.550 0.002 0.000 0.249 65 Y C -0.076 175.590 175.900 -0.390 0.000 1.103 65 Y CA -0.202 57.678 58.100 -0.365 0.000 1.256 65 Y CB 0.582 38.668 38.460 -0.623 0.000 1.208 65 Y HN -0.066 nan 8.280 nan 0.000 0.519 66 Y N -1.711 118.600 120.300 0.018 0.000 2.629 66 Y HA 0.152 4.704 4.550 0.003 0.000 0.282 66 Y C 1.050 176.953 175.900 0.004 0.000 0.994 66 Y CA -1.093 57.015 58.100 0.013 0.000 1.126 66 Y CB -0.335 38.111 38.460 -0.023 0.000 1.187 66 Y HN 0.038 nan 8.280 nan 0.000 0.600 67 F N 1.288 121.240 119.950 0.002 0.000 2.161 67 F HA -0.191 4.338 4.527 0.002 0.000 0.300 67 F C 1.948 177.766 175.800 0.031 0.000 1.089 67 F CA 1.856 59.846 58.000 -0.017 0.000 1.282 67 F CB 0.329 39.295 39.000 -0.057 0.000 1.010 67 F HN 0.093 nan 8.300 nan 0.000 0.485 68 E N 0.433 120.670 120.200 0.061 0.000 2.153 68 E HA -0.204 4.147 4.350 0.002 0.000 0.194 68 E C 1.987 178.567 176.600 -0.033 0.000 0.988 68 E CA 1.358 57.760 56.400 0.004 0.000 0.811 68 E CB -0.335 29.416 29.700 0.084 0.000 0.746 68 E HN 0.557 nan 8.360 nan 0.000 0.466 69 E N 0.171 120.377 120.200 0.011 0.000 2.106 69 E HA -0.098 4.254 4.350 0.002 0.000 0.192 69 E C 2.189 178.766 176.600 -0.038 0.000 0.984 69 E CA 0.710 57.123 56.400 0.022 0.000 0.806 69 E CB -0.091 29.648 29.700 0.065 0.000 0.750 69 E HN 0.011 nan 8.360 nan 0.000 0.458 70 V N 0.852 120.670 119.914 -0.159 0.000 2.307 70 V HA -0.255 3.867 4.120 0.002 0.000 0.245 70 V C 2.395 178.376 176.094 -0.189 0.000 1.045 70 V CA 1.990 64.180 62.300 -0.182 0.000 1.024 70 V CB -0.460 31.167 31.823 -0.327 0.000 0.651 70 V HN 0.199 nan 8.190 nan 0.000 0.449 71 R N 0.397 120.654 120.500 -0.405 0.000 2.091 71 R HA -0.202 4.140 4.340 0.002 0.000 0.238 71 R C 2.257 178.624 176.300 0.111 0.000 1.136 71 R CA 1.870 57.854 56.100 -0.194 0.000 0.959 71 R CB -0.460 29.733 30.300 -0.179 0.000 0.856 71 R HN 0.485 nan 8.270 nan 0.000 0.437 72 A N 1.526 124.400 122.820 0.091 0.000 1.898 72 A HA -0.209 4.113 4.320 0.002 0.000 0.216 72 A C 1.972 179.660 177.584 0.174 0.000 1.181 72 A CA 1.641 53.770 52.037 0.153 0.000 0.620 72 A CB -0.557 18.508 19.000 0.109 0.000 0.819 72 A HN 0.732 nan 8.150 nan 0.000 0.442 73 E N -1.695 118.600 120.200 0.159 0.000 2.106 73 E HA -0.263 4.088 4.350 0.002 0.000 0.192 73 E C 1.948 178.701 176.600 0.256 0.000 0.984 73 E CA 1.441 57.968 56.400 0.210 0.000 0.806 73 E CB -0.646 29.185 29.700 0.219 0.000 0.750 73 E HN 0.672 nan 8.360 nan 0.000 0.458 74 Y N 1.729 122.084 120.300 0.091 0.000 2.181 74 Y HA -0.226 4.325 4.550 0.002 0.000 0.288 74 Y C 2.141 178.012 175.900 -0.048 0.000 1.146 74 Y CA 2.144 60.269 58.100 0.042 0.000 1.164 74 Y CB -0.131 38.237 38.460 -0.154 0.000 0.982 74 Y HN 0.126 nan 8.280 nan 0.000 0.515 75 H N -0.944 118.203 119.070 0.129 0.000 2.529 75 H HA 0.075 4.632 4.556 0.002 0.000 0.277 75 H C 1.050 176.372 175.328 -0.010 0.000 0.999 75 H CA 0.841 56.888 56.048 -0.001 0.000 1.256 75 H CB -0.290 29.527 29.762 0.091 0.000 1.402 75 H HN 0.150 nan 8.280 nan 0.000 0.566 76 S N 2.994 118.795 115.700 0.169 0.000 2.537 76 S HA 0.015 4.487 4.470 0.002 0.000 0.286 76 S C -1.240 173.478 174.600 0.196 0.000 1.299 76 S CA -1.233 57.063 58.200 0.160 0.000 1.067 76 S CB 1.076 64.386 63.200 0.183 0.000 0.864 76 S HN 0.142 nan 8.310 nan 0.000 0.494 77 P HA 0.031 nan 4.420 nan 0.000 0.237 77 P C 0.920 178.420 177.300 0.332 0.000 1.178 77 P CA 0.367 63.605 63.100 0.229 0.000 0.766 77 P CB 0.155 31.936 31.700 0.135 0.000 0.876 78 V N 0.102 120.105 119.914 0.149 0.000 2.743 78 V HA 0.129 4.250 4.120 0.002 0.000 0.237 78 V C 2.540 178.666 176.094 0.053 0.000 1.113 78 V CA 0.759 63.049 62.300 -0.017 0.000 1.141 78 V CB -0.574 31.090 31.823 -0.264 0.000 0.873 78 V HN -0.044 nan 8.190 nan 0.000 0.486 79 R N 0.529 121.146 120.500 0.194 0.000 2.235 79 R HA -0.048 4.293 4.340 0.002 0.000 0.213 79 R C 2.229 178.689 176.300 0.266 0.000 1.059 79 R CA 1.412 57.703 56.100 0.317 0.000 0.997 79 R CB -0.392 30.096 30.300 0.312 0.000 0.884 79 R HN 0.717 nan 8.270 nan 0.000 0.462 80 F N 0.104 120.125 119.950 0.119 0.000 2.216 80 F HA -0.078 4.451 4.527 0.003 0.000 0.300 80 F C 1.891 177.806 175.800 0.192 0.000 1.085 80 F CA 0.871 58.950 58.000 0.131 0.000 1.326 80 F CB -0.559 38.399 39.000 -0.070 0.000 1.027 80 F HN -0.227 nan 8.300 nan 0.000 0.497 81 S N 0.739 115.807 115.700 -1.053 0.000 2.400 81 S HA -0.141 4.330 4.470 0.002 0.000 0.232 81 S C 1.547 175.846 174.600 -0.501 0.000 1.025 81 S CA 1.453 59.063 58.200 -0.983 0.000 0.993 81 S CB -0.771 61.786 63.200 -1.071 0.000 0.808 81 S HN 0.439 nan 8.310 nan 0.000 0.478 82 F N 1.343 121.219 119.950 -0.125 0.000 2.365 82 F HA 0.103 4.631 4.527 0.002 0.000 0.300 82 F C 1.833 177.553 175.800 -0.133 0.000 1.090 82 F CA 0.140 58.106 58.000 -0.056 0.000 1.408 82 F CB -0.728 38.290 39.000 0.031 0.000 1.060 82 F HN 0.168 nan 8.300 nan 0.000 0.534 83 I N 0.005 120.550 120.570 -0.041 0.000 2.335 83 I HA -0.310 3.861 4.170 0.002 0.000 0.251 83 I C 2.555 178.339 176.117 -0.555 0.000 1.129 83 I CA 1.075 62.183 61.300 -0.319 0.000 1.402 83 I CB -0.694 37.135 38.000 -0.286 0.000 1.069 83 I HN 0.116 nan 8.210 nan 0.000 0.424 84 A N 0.854 123.391 122.820 -0.472 0.000 2.070 84 A HA -0.127 4.195 4.320 0.002 0.000 0.220 84 A C 2.249 179.690 177.584 -0.238 0.000 1.159 84 A CA 1.109 52.926 52.037 -0.367 0.000 0.656 84 A CB -0.731 18.181 19.000 -0.147 0.000 0.800 84 A HN 0.427 nan 8.150 nan 0.000 0.453 85 L N -0.671 120.442 121.223 -0.184 0.000 2.187 85 L HA -0.216 4.125 4.340 0.002 0.000 0.213 85 L C 2.316 179.025 176.870 -0.269 0.000 1.100 85 L CA 1.051 55.819 54.840 -0.120 0.000 0.765 85 L CB -0.584 41.499 42.059 0.039 0.000 0.904 85 L HN 0.422 nan 8.230 nan 0.000 0.437 86 I N 0.056 120.306 120.570 -0.533 0.000 2.133 86 I HA -0.167 4.004 4.170 0.002 0.000 0.238 86 I C -0.207 175.766 176.117 -0.240 0.000 1.074 86 I CA 1.298 62.197 61.300 -0.669 0.000 1.342 86 I CB -1.547 35.925 38.000 -0.880 0.000 1.053 86 I HN 0.198 nan 8.210 nan 0.000 0.404 87 P HA -0.118 nan 4.420 nan 0.000 0.219 87 P C 1.909 179.160 177.300 -0.082 0.000 1.150 87 P CA 1.591 64.632 63.100 -0.099 0.000 0.814 87 P CB -0.047 31.593 31.700 -0.102 0.000 0.787 88 I N -0.021 120.494 120.570 -0.092 0.000 2.127 88 I HA -0.227 3.944 4.170 0.002 0.000 0.241 88 I C 2.277 178.334 176.117 -0.100 0.000 1.075 88 I CA 1.965 63.221 61.300 -0.073 0.000 1.334 88 I CB -1.345 36.624 38.000 -0.051 0.000 1.040 88 I HN -0.013 nan 8.210 nan 0.000 0.405 89 T N 0.134 114.651 114.554 -0.061 0.000 2.788 89 T HA -0.084 4.267 4.350 0.002 0.000 0.268 89 T C 1.140 175.682 174.700 -0.264 0.000 1.044 89 T CA 0.978 63.044 62.100 -0.058 0.000 1.139 89 T CB -0.389 68.627 68.868 0.247 0.000 0.867 89 T HN 0.343 nan 8.240 nan 0.000 0.454 93 V N 1.110 120.778 119.914 -0.409 0.000 2.343 93 V HA -0.176 3.945 4.120 0.002 0.000 0.247 93 V C 2.517 178.412 176.094 -0.331 0.000 1.051 93 V CA 2.613 64.638 62.300 -0.459 0.000 1.036 93 V CB -0.990 30.277 31.823 -0.927 0.000 0.654 93 V HN 0.575 nan 8.190 nan 0.000 0.451 94 G N -0.121 108.487 108.800 -0.320 0.000 2.476 94 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 94 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 94 G C 1.232 176.046 174.900 -0.143 0.000 1.164 94 G CA 1.157 46.147 45.100 -0.184 0.000 0.768 94 G HN 0.513 nan 8.290 nan 0.000 0.560 95 D N 0.595 120.878 120.400 -0.195 0.000 2.117 95 D HA -0.083 4.559 4.640 0.002 0.000 0.197 95 D C 2.536 178.683 176.300 -0.254 0.000 0.987 95 D CA 0.532 54.403 54.000 -0.216 0.000 0.829 95 D CB -0.210 40.460 40.800 -0.216 0.000 0.961 95 D HN 0.396 nan 8.370 nan 0.000 0.460 96 I N 0.600 121.014 120.570 -0.260 0.000 2.142 96 I HA -0.238 3.934 4.170 0.002 0.000 0.240 96 I C 2.349 178.266 176.117 -0.335 0.000 1.078 96 I CA 0.824 61.927 61.300 -0.329 0.000 1.343 96 I CB -0.188 37.691 38.000 -0.201 0.000 1.046 96 I HN -0.037 nan 8.210 nan 0.000 0.405 97 L N -0.713 120.435 121.223 -0.125 0.000 2.362 97 L HA -0.226 4.116 4.340 0.002 0.000 0.219 97 L C 2.533 179.390 176.870 -0.022 0.000 1.134 97 L CA 0.915 55.776 54.840 0.035 0.000 0.807 97 L CB -0.725 41.392 42.059 0.097 0.000 0.927 97 L HN 0.283 nan 8.230 nan 0.000 0.447 98 Y N 1.923 122.100 120.300 -0.205 0.000 2.241 98 Y HA -0.312 4.239 4.550 0.002 0.000 0.286 98 Y C 2.789 178.558 175.900 -0.218 0.000 1.166 98 Y CA 1.823 59.817 58.100 -0.176 0.000 1.203 98 Y CB -0.155 38.187 38.460 -0.197 0.000 0.977 98 Y HN 0.208 nan 8.280 nan 0.000 0.529 99 R N -1.492 118.806 120.500 -0.337 0.000 2.189 99 R HA -0.153 4.188 4.340 0.002 0.000 0.223 99 R C 1.288 177.348 176.300 -0.401 0.000 1.092 99 R CA 1.563 57.389 56.100 -0.458 0.000 0.989 99 R CB -0.733 29.086 30.300 -0.801 0.000 0.876 99 R HN 0.378 nan 8.270 nan 0.000 0.457 100 W N -0.068 121.189 121.300 -0.072 0.000 2.866 100 W HA 0.319 4.980 4.660 0.001 0.000 0.258 100 W C 0.331 176.798 176.519 -0.087 0.000 1.183 100 W CA -0.438 56.871 57.345 -0.059 0.000 1.451 100 W CB 0.103 29.541 29.460 -0.037 0.000 0.959 100 W HN 0.035 nan 8.180 nan 0.000 0.622 101 N N 0.263 119.015 118.700 0.086 0.000 2.732 101 N HA 0.155 4.897 4.740 0.002 0.000 0.247 101 N C -2.478 172.983 175.510 -0.082 0.000 1.305 101 N CA -1.180 51.879 53.050 0.015 0.000 0.762 101 N CB 1.595 40.129 38.487 0.078 0.000 1.361 101 N HN -0.331 nan 8.380 nan 0.000 0.545 102 P HA -0.099 nan 4.420 nan 0.000 0.219 102 P C 1.654 178.943 177.300 -0.019 0.000 1.146 102 P CA 0.393 63.298 63.100 -0.325 0.000 0.808 102 P CB 0.546 31.931 31.700 -0.525 0.000 0.779 103 L N -0.555 120.671 121.223 0.005 0.000 2.005 103 L HA -0.110 4.231 4.340 0.002 0.000 0.207 103 L C 2.137 179.060 176.870 0.087 0.000 1.072 103 L CA 1.818 56.697 54.840 0.064 0.000 0.744 103 L CB -1.295 40.795 42.059 0.051 0.000 0.895 103 L HN -0.125 nan 8.230 nan 0.000 0.433 104 I N -0.236 120.376 120.570 0.071 0.000 2.226 104 I HA -0.272 3.900 4.170 0.002 0.000 0.245 104 I C 2.612 178.780 176.117 0.084 0.000 1.100 104 I CA 1.088 62.438 61.300 0.083 0.000 1.374 104 I CB -0.674 37.374 38.000 0.080 0.000 1.057 104 I HN 0.380 nan 8.210 nan 0.000 0.413 105 A N 0.577 123.445 122.820 0.081 0.000 1.892 105 A HA -0.311 4.010 4.320 0.002 0.000 0.218 105 A C 2.293 179.926 177.584 0.082 0.000 1.188 105 A CA 2.292 54.379 52.037 0.083 0.000 0.631 105 A CB -0.725 18.384 19.000 0.182 0.000 0.822 105 A HN 0.521 nan 8.150 nan 0.000 0.447 106 E N -0.390 119.896 120.200 0.144 0.000 2.106 106 E HA -0.119 4.232 4.350 0.002 0.000 0.192 106 E C 1.822 178.552 176.600 0.216 0.000 0.984 106 E CA 1.320 57.819 56.400 0.165 0.000 0.806 106 E CB -0.166 29.698 29.700 0.274 0.000 0.750 106 E HN 0.301 nan 8.360 nan 0.000 0.458 107 V N 1.258 121.291 119.914 0.199 0.000 2.287 107 V HA -0.290 3.831 4.120 0.002 0.000 0.248 107 V C 2.458 178.646 176.094 0.157 0.000 1.053 107 V CA 1.735 64.156 62.300 0.201 0.000 1.027 107 V CB -0.505 31.406 31.823 0.146 0.000 0.646 107 V HN 0.369 nan 8.190 nan 0.000 0.447 108 L N -0.827 120.449 121.223 0.089 0.000 2.046 108 L HA -0.186 4.156 4.340 0.002 0.000 0.208 108 L C 2.376 179.235 176.870 -0.019 0.000 1.077 108 L CA 1.644 56.508 54.840 0.039 0.000 0.747 108 L CB -0.510 41.524 42.059 -0.041 0.000 0.896 108 L HN 0.277 nan 8.230 nan 0.000 0.432 109 I N -1.479 119.042 120.570 -0.082 0.000 2.226 109 I HA -0.294 3.877 4.170 0.002 0.000 0.245 109 I C 2.272 178.246 176.117 -0.239 0.000 1.100 109 I CA 1.776 62.939 61.300 -0.228 0.000 1.374 109 I CB -0.271 37.516 38.000 -0.354 0.000 1.057 109 I HN 0.298 nan 8.210 nan 0.000 0.413 110 W N 0.692 121.963 121.300 -0.049 0.000 2.388 110 W HA -0.086 4.576 4.660 0.003 0.000 0.294 110 W C 2.435 178.934 176.519 -0.034 0.000 1.212 110 W CA 0.492 57.803 57.345 -0.056 0.000 1.271 110 W CB -0.218 29.220 29.460 -0.036 0.000 1.126 110 W HN 0.006 nan 8.180 nan 0.000 0.535 111 I N 0.133 120.830 120.570 0.211 0.000 2.163 111 I HA -0.244 3.927 4.170 0.002 0.000 0.243 111 I C 2.660 178.828 176.117 0.085 0.000 1.085 111 I CA 1.682 63.066 61.300 0.140 0.000 1.347 111 I CB -1.127 36.950 38.000 0.128 0.000 1.044 111 I HN 0.085 nan 8.210 nan 0.000 0.408 112 G N -0.297 108.522 108.800 0.032 0.000 2.408 112 G HA2 -0.193 3.769 3.960 0.002 0.000 0.217 112 G HA3 -0.193 3.769 3.960 0.002 0.000 0.217 112 G C 1.655 176.533 174.900 -0.037 0.000 1.150 112 G CA 1.254 46.342 45.100 -0.018 0.000 0.776 112 G HN 0.273 nan 8.290 nan 0.000 0.542 113 T N 1.244 115.759 114.554 -0.065 0.000 2.732 113 T HA 0.000 4.352 4.350 0.002 0.000 0.261 113 T C 2.420 177.155 174.700 0.058 0.000 1.040 113 T CA 0.867 62.900 62.100 -0.111 0.000 1.145 113 T CB -0.148 68.562 68.868 -0.264 0.000 0.866 113 T HN 0.226 nan 8.240 nan 0.000 0.427 114 I N 1.211 121.866 120.570 0.141 0.000 2.226 114 I HA -0.107 4.065 4.170 0.002 0.000 0.245 114 I C 2.853 179.043 176.117 0.123 0.000 1.100 114 I CA 1.276 62.669 61.300 0.156 0.000 1.374 114 I CB -0.722 37.367 38.000 0.149 0.000 1.057 114 I HN 0.308 nan 8.210 nan 0.000 0.413 115 G N 1.052 109.909 108.800 0.095 0.000 2.421 115 G HA2 -0.319 3.642 3.960 0.002 0.000 0.216 115 G HA3 -0.319 3.642 3.960 0.002 0.000 0.216 115 G C 1.526 176.493 174.900 0.112 0.000 1.171 115 G CA 1.127 46.278 45.100 0.086 0.000 0.775 115 G HN 0.522 nan 8.290 nan 0.000 0.543 116 Q N 0.005 119.855 119.800 0.083 0.000 2.119 116 Q HA 0.063 4.404 4.340 0.002 0.000 0.201 116 Q C 2.269 178.380 176.000 0.185 0.000 0.972 116 Q CA 1.419 57.294 55.803 0.120 0.000 0.847 116 Q CB -0.685 28.085 28.738 0.054 0.000 0.903 116 Q HN 0.371 nan 8.270 nan 0.000 0.433 117 L N -0.238 121.090 121.223 0.175 0.000 2.093 117 L HA 0.006 4.347 4.340 0.002 0.000 0.208 117 L C 2.043 178.990 176.870 0.128 0.000 1.085 117 L CA 1.401 56.348 54.840 0.178 0.000 0.755 117 L CB -0.710 41.498 42.059 0.248 0.000 0.904 117 L HN 0.444 nan 8.230 nan 0.000 0.435 118 L N -1.301 120.005 121.223 0.139 0.000 2.046 118 L HA -0.191 4.150 4.340 0.002 0.000 0.208 118 L C 2.306 179.260 176.870 0.140 0.000 1.077 118 L CA 1.824 56.734 54.840 0.116 0.000 0.747 118 L CB -0.973 41.157 42.059 0.119 0.000 0.896 118 L HN 0.340 nan 8.230 nan 0.000 0.432 119 F N 0.259 120.240 119.950 0.052 0.000 2.069 119 F HA -0.260 4.268 4.527 0.003 0.000 0.298 119 F C 2.778 178.598 175.800 0.034 0.000 1.113 119 F CA 1.972 60.017 58.000 0.076 0.000 1.214 119 F CB -0.747 38.299 39.000 0.077 0.000 0.978 119 F HN 0.345 nan 8.300 nan 0.000 0.474 120 S N -1.403 114.306 115.700 0.015 0.000 2.368 120 S HA -0.185 4.286 4.470 0.002 0.000 0.224 120 S C 1.994 176.465 174.600 -0.216 0.000 1.029 120 S CA 1.605 59.715 58.200 -0.149 0.000 0.988 120 S CB -1.284 61.885 63.200 -0.051 0.000 0.838 120 S HN 0.428 nan 8.310 nan 0.000 0.462 121 T N 2.842 117.320 114.554 -0.127 0.000 2.759 121 T HA 0.076 4.428 4.350 0.002 0.000 0.269 121 T C 1.684 176.273 174.700 -0.186 0.000 1.042 121 T CA 1.524 63.535 62.100 -0.149 0.000 1.140 121 T CB -0.490 68.336 68.868 -0.071 0.000 0.864 121 T HN 0.317 nan 8.240 nan 0.000 0.455 122 L N -0.303 120.825 121.223 -0.159 0.000 2.068 122 L HA 0.031 4.372 4.340 0.002 0.000 0.204 122 L C 2.955 179.659 176.870 -0.275 0.000 1.076 122 L CA 1.030 55.783 54.840 -0.145 0.000 0.753 122 L CB -0.212 41.835 42.059 -0.020 0.000 0.910 122 L HN 0.023 nan 8.230 nan 0.000 0.439 123 R N -0.874 119.341 120.500 -0.475 0.000 2.123 123 R HA 0.091 4.432 4.340 0.002 0.000 0.209 123 R C 2.185 178.070 176.300 -0.692 0.000 1.078 123 R CA 0.638 56.310 56.100 -0.713 0.000 1.028 123 R CB -0.487 29.114 30.300 -1.164 0.000 0.939 123 R HN 0.136 nan 8.270 nan 0.000 0.463 124 V N 1.982 121.566 119.914 -0.551 0.000 2.295 124 V HA -0.239 3.882 4.120 0.002 0.000 0.246 124 V C 2.541 178.320 176.094 -0.526 0.000 1.049 124 V CA 2.305 64.367 62.300 -0.396 0.000 1.024 124 V CB -0.735 30.925 31.823 -0.271 0.000 0.648 124 V HN 0.415 nan 8.190 nan 0.000 0.447 125 S N -0.044 115.274 115.700 -0.636 0.000 2.382 125 S HA -0.291 4.180 4.470 0.002 0.000 0.228 125 S C 1.946 176.187 174.600 -0.598 0.000 1.027 125 S CA 1.783 59.441 58.200 -0.904 0.000 0.991 125 S CB -0.553 62.241 63.200 -0.677 0.000 0.823 125 S HN 0.714 nan 8.310 nan 0.000 0.469 126 E N 1.222 121.184 120.200 -0.396 0.000 2.160 126 E HA -0.118 4.233 4.350 0.002 0.000 0.195 126 E C 1.918 178.414 176.600 -0.174 0.000 0.991 126 E CA 1.191 57.446 56.400 -0.243 0.000 0.810 126 E CB -0.385 29.175 29.700 -0.233 0.000 0.742 126 E HN 0.662 nan 8.360 nan 0.000 0.466 127 L N -0.353 120.737 121.223 -0.222 0.000 2.127 127 L HA -0.180 4.162 4.340 0.002 0.000 0.211 127 L C 1.888 178.804 176.870 0.076 0.000 1.089 127 L CA 0.706 55.493 54.840 -0.088 0.000 0.757 127 L CB -0.511 41.470 42.059 -0.131 0.000 0.899 127 L HN 0.331 nan 8.230 nan 0.000 0.434 128 W N 0.617 121.837 121.300 -0.133 0.000 2.721 128 W HA -0.066 4.595 4.660 0.002 0.000 0.245 128 W C 2.317 178.792 176.519 -0.074 0.000 1.276 128 W CA 0.114 57.395 57.345 -0.107 0.000 1.342 128 W CB -0.950 28.458 29.460 -0.088 0.000 1.135 128 W HN 0.352 nan 8.180 nan 0.000 0.654 129 Q N 0.010 119.887 119.800 0.129 0.000 2.436 129 Q HA 0.209 4.550 4.340 0.002 0.000 0.209 129 Q C 1.325 177.357 176.000 0.054 0.000 0.965 129 Q CA 0.871 56.716 55.803 0.070 0.000 0.910 129 Q CB -0.210 28.546 28.738 0.030 0.000 0.980 129 Q HN 0.137 nan 8.270 nan 0.000 0.491 130 G N -0.872 107.964 108.800 0.060 0.000 2.787 130 G HA2 -0.041 3.920 3.960 0.002 0.000 0.685 130 G HA3 -0.041 3.920 3.960 0.002 0.000 0.685 130 G C 0.492 175.424 174.900 0.053 0.000 1.437 130 G CA -0.380 44.752 45.100 0.054 0.000 0.872 130 G HN 0.650 nan 8.290 nan 0.000 0.566 131 G N -2.262 106.575 108.800 0.062 0.000 2.176 131 G HA2 -0.062 3.899 3.960 0.002 0.000 0.253 131 G HA3 -0.062 3.899 3.960 0.002 0.000 0.253 131 G C 1.161 176.091 174.900 0.050 0.000 0.979 131 G CA 1.503 46.632 45.100 0.048 0.000 0.641 131 G HN 1.940 nan 8.290 nan 0.000 0.530 132 V N -0.482 119.477 119.914 0.075 0.000 2.950 132 V HA 0.458 4.579 4.120 0.002 0.000 0.231 132 V C 1.236 177.387 176.094 0.096 0.000 1.205 132 V CA 0.670 63.010 62.300 0.066 0.000 1.239 132 V CB -0.411 31.442 31.823 0.051 0.000 1.050 132 V HN 0.345 nan 8.190 nan 0.000 0.498 133 F N 2.193 122.128 119.950 -0.025 0.000 2.572 133 F HA 0.229 4.757 4.527 0.002 0.000 0.370 133 F C 0.568 176.347 175.800 -0.035 0.000 1.103 133 F CA 0.508 58.489 58.000 -0.032 0.000 1.286 133 F CB 0.303 39.287 39.000 -0.028 0.000 1.105 133 F HN 0.211 nan 8.300 nan 0.000 0.583 134 E N 2.889 122.906 120.200 -0.304 0.000 2.339 134 E HA 0.091 4.442 4.350 0.002 0.000 0.262 134 E C 0.155 176.574 176.600 -0.301 0.000 0.934 134 E CA -0.858 55.440 56.400 -0.170 0.000 0.802 134 E CB 1.609 31.224 29.700 -0.143 0.000 1.275 134 E HN 0.604 nan 8.360 nan 0.000 0.427 135 Q N 1.666 121.395 119.800 -0.118 0.000 2.112 135 Q HA -0.232 4.110 4.340 0.002 0.000 0.206 135 Q C 1.690 177.481 176.000 -0.347 0.000 0.987 135 Q CA 2.275 57.993 55.803 -0.141 0.000 0.858 135 Q CB -0.130 28.605 28.738 -0.005 0.000 0.905 135 Q HN 0.489 nan 8.270 nan 0.000 0.420 136 K N -1.120 119.159 120.400 -0.202 0.000 2.442 136 K HA 0.022 4.343 4.320 0.002 0.000 0.198 136 K C 1.323 177.732 176.600 -0.317 0.000 1.042 136 K CA 1.309 57.528 56.287 -0.113 0.000 0.958 136 K CB -0.008 32.501 32.500 0.014 0.000 0.766 136 K HN -0.008 nan 8.250 nan 0.000 0.474 137 S N 0.905 116.212 115.700 -0.655 0.000 2.603 137 S HA -0.007 4.465 4.470 0.002 0.000 0.220 137 S C 0.112 174.277 174.600 -0.726 0.000 0.967 137 S CA 0.268 57.911 58.200 -0.928 0.000 0.920 137 S CB 0.132 62.452 63.200 -1.467 0.000 0.773 137 S HN 0.307 nan 8.310 nan 0.000 0.529 138 T N 3.249 117.524 114.554 -0.465 0.000 3.185 138 T HA 0.194 4.545 4.350 0.002 0.000 0.287 138 T C -0.200 174.633 174.700 0.221 0.000 1.051 138 T CA 0.137 62.194 62.100 -0.073 0.000 1.051 138 T CB -0.286 68.399 68.868 -0.305 0.000 1.034 138 T HN 0.422 nan 8.240 nan 0.000 0.685 139 H N 2.141 121.271 119.070 0.099 0.000 2.621 139 H HA 0.207 4.765 4.556 0.002 0.000 0.360 139 H C -1.727 173.707 175.328 0.177 0.000 1.163 139 H CA -2.791 53.315 56.048 0.098 0.000 1.194 139 H CB 2.354 32.097 29.762 -0.032 0.000 1.649 139 H HN 0.127 nan 8.280 nan 0.000 0.532 140 P HA -0.183 nan 4.420 nan 0.000 0.219 140 P C 1.416 178.831 177.300 0.193 0.000 1.146 140 P CA 1.425 64.670 63.100 0.242 0.000 0.808 140 P CB 0.157 32.031 31.700 0.290 0.000 0.779 141 S N -1.345 114.422 115.700 0.112 0.000 2.440 141 S HA -0.212 4.259 4.470 0.002 0.000 0.238 141 S C 1.768 176.241 174.600 -0.212 0.000 1.010 141 S CA 0.706 58.822 58.200 -0.139 0.000 0.972 141 S CB -1.838 61.053 63.200 -0.514 0.000 0.774 141 S HN 0.095 nan 8.310 nan 0.000 0.501 142 F N 1.861 121.631 119.950 -0.300 0.000 2.250 142 F HA -0.072 4.457 4.527 0.002 0.000 0.301 142 F C 1.745 177.313 175.800 -0.387 0.000 1.077 142 F CA 0.860 58.585 58.000 -0.458 0.000 1.348 142 F CB -0.439 38.160 39.000 -0.669 0.000 1.040 142 F HN 0.097 nan 8.300 nan 0.000 0.509 143 Y N 0.230 120.485 120.300 -0.075 0.000 2.315 143 Y HA -0.227 4.325 4.550 0.002 0.000 0.288 143 Y C 2.161 177.959 175.900 -0.169 0.000 1.154 143 Y CA 1.224 59.281 58.100 -0.071 0.000 1.229 143 Y CB -0.975 37.530 38.460 0.075 0.000 0.980 143 Y HN 0.114 nan 8.280 nan 0.000 0.540 144 L N 0.193 121.386 121.223 -0.051 0.000 1.994 144 L HA -0.157 4.185 4.340 0.002 0.000 0.208 144 L C -0.181 176.627 176.870 -0.103 0.000 1.071 144 L CA 1.345 56.159 54.840 -0.043 0.000 0.745 144 L CB -1.835 40.172 42.059 -0.086 0.000 0.892 144 L HN 0.140 nan 8.230 nan 0.000 0.431 145 P HA -0.046 nan 4.420 nan 0.000 0.221 145 P C 1.203 178.391 177.300 -0.188 0.000 1.155 145 P CA 1.500 64.536 63.100 -0.107 0.000 0.812 145 P CB 0.181 31.860 31.700 -0.035 0.000 0.801 146 A N -0.690 121.897 122.820 -0.389 0.000 1.975 146 A HA 0.087 4.409 4.320 0.002 0.000 0.215 146 A C 2.090 179.562 177.584 -0.187 0.000 1.170 146 A CA 1.449 53.268 52.037 -0.365 0.000 0.656 146 A CB -0.720 17.877 19.000 -0.671 0.000 0.821 146 A HN 0.083 nan 8.150 nan 0.000 0.449 147 V N -2.208 117.605 119.914 -0.167 0.000 3.278 147 V HA 0.198 4.320 4.120 0.002 0.000 0.215 147 V C 2.637 178.518 176.094 -0.354 0.000 1.287 147 V CA 0.658 62.791 62.300 -0.278 0.000 1.302 147 V CB -0.741 31.042 31.823 -0.066 0.000 1.228 147 V HN 0.393 nan 8.190 nan 0.000 0.523 148 A N 0.565 123.327 122.820 -0.096 0.000 1.908 148 A HA -0.100 4.222 4.320 0.002 0.000 0.218 148 A C 2.275 179.933 177.584 0.123 0.000 1.181 148 A CA 2.445 54.528 52.037 0.077 0.000 0.627 148 A CB -0.780 18.353 19.000 0.222 0.000 0.818 148 A HN 0.663 nan 8.150 nan 0.000 0.445 149 A N 0.228 123.078 122.820 0.050 0.000 1.933 149 A HA -0.218 4.103 4.320 0.002 0.000 0.218 149 A C 1.878 179.488 177.584 0.043 0.000 1.175 149 A CA 1.828 53.894 52.037 0.049 0.000 0.628 149 A CB -0.810 18.208 19.000 0.030 0.000 0.814 149 A HN 0.710 nan 8.150 nan 0.000 0.444 150 N N -1.134 117.568 118.700 0.004 0.000 2.188 150 N HA -0.073 4.669 4.740 0.002 0.000 0.184 150 N C 1.299 176.901 175.510 0.153 0.000 1.018 150 N CA 1.365 54.469 53.050 0.089 0.000 0.858 150 N CB -0.279 38.207 38.487 -0.003 0.000 0.989 150 N HN 0.406 nan 8.380 nan 0.000 0.426 151 F N 1.195 121.209 119.950 0.107 0.000 2.171 151 F HA -0.111 4.417 4.527 0.002 0.000 0.300 151 F C 2.506 178.362 175.800 0.093 0.000 1.090 151 F CA 0.907 58.981 58.000 0.123 0.000 1.293 151 F CB -1.194 37.850 39.000 0.073 0.000 1.013 151 F HN 0.007 nan 8.300 nan 0.000 0.486 152 T N -1.161 113.543 114.554 0.250 0.000 2.777 152 T HA -0.137 4.215 4.350 0.002 0.000 0.266 152 T C 2.316 176.996 174.700 -0.033 0.000 1.040 152 T CA 1.531 63.704 62.100 0.121 0.000 1.141 152 T CB -0.440 68.496 68.868 0.115 0.000 0.868 152 T HN 0.144 nan 8.240 nan 0.000 0.444 153 S N 1.389 117.020 115.700 -0.115 0.000 2.370 153 S HA -0.095 4.377 4.470 0.002 0.000 0.226 153 S C 2.569 176.989 174.600 -0.300 0.000 1.033 153 S CA 1.050 59.022 58.200 -0.380 0.000 1.011 153 S CB -0.592 62.121 63.200 -0.812 0.000 0.852 153 S HN 0.599 nan 8.310 nan 0.000 0.457 154 A N 1.827 124.631 122.820 -0.026 0.000 1.865 154 A HA -0.155 4.167 4.320 0.002 0.000 0.217 154 A C 2.401 179.951 177.584 -0.056 0.000 1.191 154 A CA 2.296 54.383 52.037 0.083 0.000 0.623 154 A CB -1.115 18.093 19.000 0.348 0.000 0.826 154 A HN 0.649 nan 8.150 nan 0.000 0.444 155 S N -0.587 115.093 115.700 -0.033 0.000 2.383 155 S HA -0.104 4.367 4.470 0.002 0.000 0.227 155 S C 2.027 176.515 174.600 -0.186 0.000 1.026 155 S CA 1.526 59.664 58.200 -0.104 0.000 0.981 155 S CB -0.642 62.537 63.200 -0.035 0.000 0.818 155 S HN 0.440 nan 8.310 nan 0.000 0.472 156 S N 2.203 117.780 115.700 -0.205 0.000 2.368 156 S HA 0.163 4.635 4.470 0.002 0.000 0.224 156 S C 1.808 176.202 174.600 -0.344 0.000 1.029 156 S CA 1.138 59.170 58.200 -0.281 0.000 0.988 156 S CB -0.545 62.478 63.200 -0.296 0.000 0.838 156 S HN 0.426 nan 8.310 nan 0.000 0.462 157 L N 1.077 122.086 121.223 -0.357 0.000 2.093 157 L HA -0.073 4.268 4.340 0.002 0.000 0.208 157 L C 2.751 179.473 176.870 -0.247 0.000 1.085 157 L CA 1.024 55.674 54.840 -0.318 0.000 0.755 157 L CB -0.638 41.235 42.059 -0.309 0.000 0.904 157 L HN 0.317 nan 8.230 nan 0.000 0.435 158 A N 0.075 122.689 122.820 -0.343 0.000 1.933 158 A HA -0.228 4.094 4.320 0.002 0.000 0.218 158 A C 2.206 179.471 177.584 -0.531 0.000 1.175 158 A CA 1.526 53.210 52.037 -0.588 0.000 0.628 158 A CB -0.657 18.027 19.000 -0.527 0.000 0.814 158 A HN 0.324 nan 8.150 nan 0.000 0.444 159 L N -0.193 120.792 121.223 -0.396 0.000 2.079 159 L HA -0.115 4.227 4.340 0.002 0.000 0.210 159 L C 1.999 178.596 176.870 -0.454 0.000 1.081 159 L CA 1.740 56.320 54.840 -0.433 0.000 0.752 159 L CB -0.378 41.380 42.059 -0.502 0.000 0.896 159 L HN 0.408 nan 8.230 nan 0.000 0.433 160 L N -0.812 120.213 121.223 -0.330 0.000 2.610 160 L HA 0.177 4.519 4.340 0.002 0.000 0.232 160 L C 1.564 178.302 176.870 -0.219 0.000 1.149 160 L CA 0.609 55.356 54.840 -0.154 0.000 0.872 160 L CB -0.699 41.392 42.059 0.054 0.000 0.992 160 L HN 0.590 nan 8.230 nan 0.000 0.447 161 G N -1.085 107.534 108.800 -0.303 0.000 2.159 161 G HA2 -0.308 3.653 3.960 0.002 0.000 0.227 161 G HA3 -0.308 3.653 3.960 0.002 0.000 0.227 161 G C -0.063 174.641 174.900 -0.326 0.000 0.986 161 G CA -0.472 44.458 45.100 -0.285 0.000 0.651 161 G HN 0.315 nan 8.290 nan 0.000 0.523 162 Y N 2.116 122.321 120.300 -0.158 0.000 2.812 162 Y HA 0.391 4.943 4.550 0.002 0.000 0.354 162 Y C 1.825 177.669 175.900 -0.093 0.000 1.276 162 Y CA -0.519 57.565 58.100 -0.027 0.000 1.639 162 Y CB -0.238 38.243 38.460 0.035 0.000 1.741 162 Y HN 0.329 nan 8.280 nan 0.000 0.479 163 H N -0.331 118.788 119.070 0.082 0.000 2.357 163 H HA -0.137 4.421 4.556 0.002 0.000 0.301 163 H C 0.903 176.303 175.328 0.120 0.000 1.082 163 H CA 1.775 57.822 56.048 -0.002 0.000 1.342 163 H CB 0.333 30.074 29.762 -0.035 0.000 1.389 163 H HN 0.546 nan 8.280 nan 0.000 0.511 164 D N 0.789 121.398 120.400 0.350 0.000 2.117 164 D HA -0.106 4.535 4.640 0.002 0.000 0.198 164 D C 2.350 178.847 176.300 0.328 0.000 0.982 164 D CA 0.317 54.541 54.000 0.372 0.000 0.828 164 D CB -0.366 40.602 40.800 0.281 0.000 0.967 164 D HN 0.148 nan 8.370 nan 0.000 0.464 165 L N 1.040 122.443 121.223 0.300 0.000 2.083 165 L HA -0.016 4.325 4.340 0.002 0.000 0.209 165 L C 2.194 179.279 176.870 0.359 0.000 1.083 165 L CA 1.934 56.959 54.840 0.309 0.000 0.752 165 L CB -0.944 41.303 42.059 0.314 0.000 0.899 165 L HN 0.050 nan 8.230 nan 0.000 0.433 166 G N -1.650 107.291 108.800 0.236 0.000 2.440 166 G HA2 -0.339 3.622 3.960 0.002 0.000 0.218 166 G HA3 -0.339 3.622 3.960 0.002 0.000 0.218 166 G C 1.498 176.545 174.900 0.246 0.000 1.154 166 G CA 1.121 46.317 45.100 0.160 0.000 0.767 166 G HN 0.511 nan 8.290 nan 0.000 0.552 167 Y N 0.492 120.943 120.300 0.252 0.000 2.274 167 Y HA -0.027 4.525 4.550 0.003 0.000 0.290 167 Y C 2.798 178.884 175.900 0.311 0.000 1.145 167 Y CA 0.560 58.837 58.100 0.294 0.000 1.203 167 Y CB -0.059 38.529 38.460 0.213 0.000 0.984 167 Y HN 0.090 nan 8.280 nan 0.000 0.533 168 L N -1.782 119.657 121.223 0.360 0.000 2.017 168 L HA -0.236 4.105 4.340 0.002 0.000 0.208 168 L C 2.031 178.956 176.870 0.091 0.000 1.073 168 L CA 1.350 56.286 54.840 0.159 0.000 0.745 168 L CB -0.743 41.317 42.059 0.003 0.000 0.894 168 L HN 0.180 nan 8.230 nan 0.000 0.432 169 F N -0.691 119.368 119.950 0.183 0.000 2.171 169 F HA -0.246 4.282 4.527 0.003 0.000 0.300 169 F C 2.379 178.294 175.800 0.192 0.000 1.090 169 F CA 1.505 59.588 58.000 0.139 0.000 1.293 169 F CB -0.610 38.452 39.000 0.103 0.000 1.013 169 F HN -0.053 nan 8.300 nan 0.000 0.486 170 F N 0.838 121.006 119.950 0.362 0.000 2.095 170 F HA -0.084 4.445 4.527 0.002 0.000 0.298 170 F C 2.375 178.399 175.800 0.374 0.000 1.104 170 F CA 1.747 60.001 58.000 0.423 0.000 1.232 170 F CB -0.993 38.239 39.000 0.386 0.000 0.987 170 F HN -0.067 nan 8.300 nan 0.000 0.475 171 G N -0.394 108.555 108.800 0.250 0.000 2.422 171 G HA2 -0.194 3.768 3.960 0.002 0.000 0.218 171 G HA3 -0.194 3.768 3.960 0.002 0.000 0.218 171 G C 1.830 176.727 174.900 -0.006 0.000 1.146 171 G CA 0.780 45.938 45.100 0.097 0.000 0.769 171 G HN 0.629 nan 8.290 nan 0.000 0.547 172 A N 0.867 123.684 122.820 -0.005 0.000 1.883 172 A HA 0.268 4.590 4.320 0.002 0.000 0.217 172 A C 1.967 179.482 177.584 -0.115 0.000 1.186 172 A CA 1.619 53.627 52.037 -0.048 0.000 0.624 172 A CB -1.125 17.834 19.000 -0.068 0.000 0.822 172 A HN 0.672 nan 8.150 nan 0.000 0.444 176 A N 0.965 123.833 122.820 0.081 0.000 1.940 176 A HA -0.241 4.080 4.320 0.002 0.000 0.219 176 A C 1.908 179.674 177.584 0.305 0.000 1.176 176 A CA 2.156 54.285 52.037 0.154 0.000 0.631 176 A CB -0.852 18.199 19.000 0.085 0.000 0.814 176 A HN 0.706 nan 8.150 nan 0.000 0.446 177 W N 0.697 122.058 121.300 0.101 0.000 2.354 177 W HA -0.156 4.506 4.660 0.003 0.000 0.315 177 W C 1.719 178.373 176.519 0.225 0.000 1.206 177 W CA 1.562 59.042 57.345 0.226 0.000 1.290 177 W CB -0.914 28.634 29.460 0.147 0.000 1.152 177 W HN 0.278 nan 8.180 nan 0.000 0.489 178 I N 0.725 121.169 120.570 -0.210 0.000 2.248 178 I HA -0.351 3.820 4.170 0.002 0.000 0.248 178 I C 2.184 178.225 176.117 -0.128 0.000 1.107 178 I CA 1.128 62.188 61.300 -0.401 0.000 1.373 178 I CB -0.502 37.291 38.000 -0.345 0.000 1.055 178 I HN -0.024 nan 8.210 nan 0.000 0.418 179 I N -0.781 119.808 120.570 0.031 0.000 2.716 179 I HA -0.198 3.974 4.170 0.002 0.000 0.259 179 I C 2.180 178.393 176.117 0.161 0.000 1.172 179 I CA 1.428 62.771 61.300 0.071 0.000 1.478 179 I CB -0.966 37.088 38.000 0.089 0.000 1.104 179 I HN 0.193 nan 8.210 nan 0.000 0.439 180 F N 1.779 121.806 119.950 0.127 0.000 2.274 180 F HA -0.015 4.513 4.527 0.002 0.000 0.288 180 F C 2.487 178.365 175.800 0.130 0.000 1.069 180 F CA 1.179 59.259 58.000 0.132 0.000 1.343 180 F CB -0.221 38.943 39.000 0.272 0.000 1.089 180 F HN 0.048 nan 8.300 nan 0.000 0.517 181 E N 0.472 120.762 120.200 0.151 0.000 2.130 181 E HA -0.210 4.141 4.350 0.002 0.000 0.196 181 E C -0.712 175.842 176.600 -0.077 0.000 0.998 181 E CA 1.641 58.100 56.400 0.098 0.000 0.806 181 E CB -0.980 28.947 29.700 0.378 0.000 0.738 181 E HN 0.265 nan 8.360 nan 0.000 0.459 182 P HA -0.197 nan 4.420 nan 0.000 0.215 182 P C 1.624 178.859 177.300 -0.108 0.000 1.157 182 P CA 2.061 65.115 63.100 -0.077 0.000 0.874 182 P CB -0.175 31.478 31.700 -0.077 0.000 0.790 183 V N -3.106 116.689 119.914 -0.199 0.000 2.719 183 V HA -0.113 4.008 4.120 0.002 0.000 0.252 183 V C 2.149 178.109 176.094 -0.223 0.000 1.065 183 V CA 1.118 63.305 62.300 -0.188 0.000 1.086 183 V CB -1.740 29.977 31.823 -0.176 0.000 0.700 183 V HN -0.047 nan 8.190 nan 0.000 0.467 184 L N 0.340 121.291 121.223 -0.453 0.000 1.994 184 L HA -0.033 4.308 4.340 0.002 0.000 0.208 184 L C 2.353 179.212 176.870 -0.018 0.000 1.071 184 L CA 2.118 56.781 54.840 -0.295 0.000 0.745 184 L CB -0.609 41.180 42.059 -0.449 0.000 0.892 184 L HN 0.298 nan 8.230 nan 0.000 0.431 185 L N -0.975 120.250 121.223 0.003 0.000 2.141 185 L HA -0.180 4.161 4.340 0.002 0.000 0.209 185 L C 2.608 179.504 176.870 0.044 0.000 1.094 185 L CA 1.264 56.145 54.840 0.068 0.000 0.763 185 L CB -0.646 41.479 42.059 0.110 0.000 0.908 185 L HN 0.402 nan 8.230 nan 0.000 0.437 186 Q N -0.025 119.791 119.800 0.027 0.000 2.084 186 Q HA -0.270 4.072 4.340 0.002 0.000 0.202 186 Q C 2.156 178.187 176.000 0.052 0.000 0.978 186 Q CA 1.875 57.694 55.803 0.027 0.000 0.844 186 Q CB -0.210 28.537 28.738 0.016 0.000 0.898 186 Q HN 0.494 nan 8.270 nan 0.000 0.426 187 H N -0.441 118.618 119.070 -0.017 0.000 2.353 187 H HA -0.056 4.501 4.556 0.002 0.000 0.300 187 H C 1.628 176.971 175.328 0.026 0.000 1.090 187 H CA 2.006 58.057 56.048 0.007 0.000 1.327 187 H CB -0.198 29.570 29.762 0.010 0.000 1.383 187 H HN 0.307 nan 8.280 nan 0.000 0.508 188 L N -0.203 121.001 121.223 -0.032 0.000 2.046 188 L HA -0.165 4.177 4.340 0.002 0.000 0.208 188 L C 2.760 179.571 176.870 -0.098 0.000 1.077 188 L CA 1.433 56.236 54.840 -0.061 0.000 0.747 188 L CB -0.403 41.686 42.059 0.049 0.000 0.896 188 L HN 0.281 nan 8.230 nan 0.000 0.432 189 R N 0.014 120.472 120.500 -0.069 0.000 2.091 189 R HA -0.136 4.206 4.340 0.002 0.000 0.238 189 R C 2.228 178.475 176.300 -0.089 0.000 1.136 189 R CA 1.433 57.485 56.100 -0.080 0.000 0.959 189 R CB -0.277 29.994 30.300 -0.050 0.000 0.856 189 R HN 0.375 nan 8.270 nan 0.000 0.437 190 I N -0.955 119.560 120.570 -0.092 0.000 2.339 190 I HA -0.125 4.046 4.170 0.002 0.000 0.245 190 I C 1.674 177.730 176.117 -0.101 0.000 1.096 190 I CA 1.114 62.368 61.300 -0.076 0.000 1.408 190 I CB 0.165 38.141 38.000 -0.040 0.000 1.092 190 I HN 0.009 nan 8.210 nan 0.000 0.423 191 S N -1.576 114.000 115.700 -0.206 0.000 2.619 191 S HA 0.174 4.646 4.470 0.002 0.000 0.238 191 S C 0.718 175.226 174.600 -0.153 0.000 1.068 191 S CA 0.148 58.234 58.200 -0.189 0.000 0.926 191 S CB 0.598 63.625 63.200 -0.289 0.000 0.864 191 S HN 0.361 nan 8.310 nan 0.000 0.493 192 S N 0.036 115.599 115.700 -0.229 0.000 3.469 192 S HA -0.221 4.251 4.470 0.002 0.000 0.628 192 S C -0.738 173.896 174.600 0.057 0.000 2.687 192 S CA 1.073 59.255 58.200 -0.029 0.000 3.829 192 S CB -1.128 62.158 63.200 0.145 0.000 0.258 192 S HN 0.428 nan 8.310 nan 0.000 1.222 193 L N 1.156 122.512 121.223 0.223 0.000 2.408 193 L HA 0.530 4.872 4.340 0.002 0.000 0.268 193 L C -0.401 176.575 176.870 0.177 0.000 0.986 193 L CA -0.858 54.098 54.840 0.193 0.000 0.820 193 L CB 1.884 44.024 42.059 0.136 0.000 1.303 193 L HN 0.609 nan 8.230 nan 0.000 0.411 194 E N 2.849 123.176 120.200 0.212 0.000 2.415 194 E HA 0.017 4.368 4.350 0.002 0.000 0.262 194 E C -1.733 174.828 176.600 -0.066 0.000 1.038 194 E CA -1.028 55.424 56.400 0.086 0.000 0.921 194 E CB 0.339 30.110 29.700 0.118 0.000 0.950 194 E HN 0.292 nan 8.360 nan 0.000 0.438 195 P HA -0.271 nan 4.420 nan 0.000 0.216 195 P C 1.110 178.265 177.300 -0.242 0.000 1.150 195 P CA 1.309 64.264 63.100 -0.242 0.000 0.843 195 P CB 0.096 31.672 31.700 -0.207 0.000 0.787 196 Q N -1.334 118.275 119.800 -0.319 0.000 2.364 196 Q HA -0.125 4.217 4.340 0.002 0.000 0.209 196 Q C 1.009 176.753 176.000 -0.426 0.000 0.977 196 Q CA 1.600 57.150 55.803 -0.421 0.000 0.885 196 Q CB -0.961 27.433 28.738 -0.572 0.000 0.941 196 Q HN 0.285 nan 8.270 nan 0.000 0.464 197 F N 0.275 120.201 119.950 -0.039 0.000 2.678 197 F HA 0.374 4.903 4.527 0.002 0.000 0.305 197 F C 2.142 177.903 175.800 -0.065 0.000 1.090 197 F CA -0.586 57.400 58.000 -0.024 0.000 1.272 197 F CB 0.131 39.093 39.000 -0.064 0.000 1.060 197 F HN -0.067 nan 8.300 nan 0.000 0.576 198 R N 0.399 120.891 120.500 -0.013 0.000 2.148 198 R HA -0.063 4.279 4.340 0.002 0.000 0.227 198 R C 2.321 178.606 176.300 -0.026 0.000 1.103 198 R CA 0.974 57.006 56.100 -0.113 0.000 0.983 198 R CB -0.331 29.723 30.300 -0.410 0.000 0.874 198 R HN 0.253 nan 8.270 nan 0.000 0.451 199 A N 0.836 123.663 122.820 0.012 0.000 2.019 199 A HA -0.121 4.201 4.320 0.002 0.000 0.219 199 A C 1.421 179.060 177.584 0.091 0.000 1.164 199 A CA 1.538 53.627 52.037 0.086 0.000 0.644 199 A CB -0.729 18.327 19.000 0.094 0.000 0.805 199 A HN 0.494 nan 8.150 nan 0.000 0.449 203 I N 1.782 122.292 120.570 -0.100 0.000 2.493 203 I HA -0.104 4.067 4.170 0.002 0.000 0.254 203 I C 2.538 178.707 176.117 0.086 0.000 1.160 203 I CA 0.634 61.983 61.300 0.081 0.000 1.445 203 I CB -0.123 38.016 38.000 0.231 0.000 1.086 203 I HN 0.037 nan 8.210 nan 0.000 0.433 204 V N 0.942 120.936 119.914 0.134 0.000 2.594 204 V HA -0.254 3.867 4.120 0.002 0.000 0.253 204 V C 2.375 178.493 176.094 0.040 0.000 1.069 204 V CA 1.384 63.790 62.300 0.176 0.000 1.082 204 V CB -0.537 31.443 31.823 0.262 0.000 0.680 204 V HN 0.391 nan 8.190 nan 0.000 0.469 205 L N 0.785 122.029 121.223 0.035 0.000 2.201 205 L HA -0.018 4.324 4.340 0.002 0.000 0.212 205 L C 2.398 179.278 176.870 0.017 0.000 1.105 205 L CA 2.031 56.922 54.840 0.084 0.000 0.775 205 L CB -0.762 41.416 42.059 0.198 0.000 0.913 205 L HN 0.214 nan 8.230 nan 0.000 0.440 206 A N -0.008 122.747 122.820 -0.108 0.000 1.873 206 A HA -0.035 4.286 4.320 0.002 0.000 0.215 206 A C 0.051 177.384 177.584 -0.420 0.000 1.186 206 A CA 1.473 53.367 52.037 -0.239 0.000 0.616 206 A CB -1.896 16.896 19.000 -0.347 0.000 0.823 206 A HN 0.394 nan 8.150 nan 0.000 0.442 207 P HA -0.201 nan 4.420 nan 0.000 0.214 207 P C 1.799 178.454 177.300 -1.074 0.000 1.163 207 P CA 2.301 64.787 63.100 -1.024 0.000 0.889 207 P CB -0.158 30.499 31.700 -1.739 0.000 0.790 208 A N -1.821 120.450 122.820 -0.915 0.000 1.933 208 A HA -0.171 4.150 4.320 0.002 0.000 0.218 208 A C 1.953 179.227 177.584 -0.515 0.000 1.175 208 A CA 1.500 53.135 52.037 -0.670 0.000 0.628 208 A CB -1.707 17.070 19.000 -0.371 0.000 0.814 208 A HN 0.076 nan 8.150 nan 0.000 0.444 209 F N -0.347 119.438 119.950 -0.275 0.000 2.187 209 F HA -0.058 4.472 4.527 0.004 0.000 0.295 209 F C 2.414 178.098 175.800 -0.194 0.000 1.091 209 F CA 1.096 58.999 58.000 -0.162 0.000 1.308 209 F CB -0.725 38.184 39.000 -0.152 0.000 1.030 209 F HN 0.006 nan 8.300 nan 0.000 0.487 210 V N -1.147 118.661 119.914 -0.177 0.000 2.407 210 V HA -0.328 3.793 4.120 0.002 0.000 0.248 210 V C 2.579 178.371 176.094 -0.505 0.000 1.055 210 V CA 1.712 63.847 62.300 -0.276 0.000 1.049 210 V CB -1.005 30.578 31.823 -0.399 0.000 0.662 210 V HN 0.634 nan 8.190 nan 0.000 0.455 211 C N -0.545 118.255 119.300 -0.832 0.000 2.436 211 C HA -0.136 4.325 4.460 0.002 0.000 0.277 211 C C 2.824 177.670 174.990 -0.240 0.000 1.241 211 C CA 1.615 59.977 59.018 -1.094 0.000 1.721 211 C CB -0.745 26.549 27.740 -0.744 0.000 2.043 211 C HN 0.406 nan 8.230 nan 0.000 0.472 212 V N 0.359 120.235 119.914 -0.063 0.000 2.515 212 V HA -0.104 4.017 4.120 0.002 0.000 0.250 212 V C 2.724 178.891 176.094 0.123 0.000 1.058 212 V CA 2.629 65.008 62.300 0.132 0.000 1.064 212 V CB -0.644 31.306 31.823 0.212 0.000 0.675 212 V HN 0.759 nan 8.190 nan 0.000 0.461 213 S N -0.228 115.522 115.700 0.082 0.000 2.359 213 S HA -0.173 4.298 4.470 0.002 0.000 0.224 213 S C 2.135 176.745 174.600 0.016 0.000 1.035 213 S CA 1.881 60.130 58.200 0.081 0.000 1.018 213 S CB -0.455 62.812 63.200 0.110 0.000 0.876 213 S HN 0.814 nan 8.310 nan 0.000 0.448 214 A N -0.016 122.803 122.820 -0.002 0.000 1.898 214 A HA -0.024 4.297 4.320 0.002 0.000 0.216 214 A C 2.036 179.562 177.584 -0.097 0.000 1.181 214 A CA 1.623 53.672 52.037 0.019 0.000 0.620 214 A CB -1.157 17.943 19.000 0.166 0.000 0.819 214 A HN 0.736 nan 8.150 nan 0.000 0.442 215 Y N 0.594 120.728 120.300 -0.277 0.000 2.145 215 Y HA -0.156 4.396 4.550 0.002 0.000 0.286 215 Y C 1.902 177.594 175.900 -0.347 0.000 1.145 215 Y CA 1.815 59.573 58.100 -0.569 0.000 1.148 215 Y CB -0.414 37.799 38.460 -0.412 0.000 0.981 215 Y HN 0.211 nan 8.280 nan 0.000 0.507 216 L N -0.984 120.067 121.223 -0.288 0.000 2.201 216 L HA -0.194 4.147 4.340 0.002 0.000 0.212 216 L C 2.423 179.089 176.870 -0.341 0.000 1.105 216 L CA 1.305 55.939 54.840 -0.344 0.000 0.775 216 L CB -0.565 41.388 42.059 -0.176 0.000 0.913 216 L HN 0.107 nan 8.230 nan 0.000 0.440 217 S N -0.037 115.493 115.700 -0.283 0.000 2.402 217 S HA -0.043 4.428 4.470 0.002 0.000 0.229 217 S C 1.873 176.268 174.600 -0.341 0.000 1.021 217 S CA 1.100 59.139 58.200 -0.269 0.000 0.974 217 S CB -0.096 62.992 63.200 -0.187 0.000 0.800 217 S HN 0.341 nan 8.310 nan 0.000 0.484 218 I N 2.105 122.407 120.570 -0.448 0.000 2.852 218 I HA -0.008 4.163 4.170 0.002 0.000 0.264 218 I C 1.453 177.223 176.117 -0.579 0.000 1.179 218 I CA 0.514 61.499 61.300 -0.525 0.000 1.480 218 I CB -0.208 37.289 38.000 -0.839 0.000 1.111 218 I HN 0.257 nan 8.210 nan 0.000 0.441 219 N N 0.261 118.593 118.700 -0.614 0.000 2.295 219 N HA -0.110 4.631 4.740 0.002 0.000 0.221 219 N C 0.117 175.444 175.510 -0.306 0.000 1.129 219 N CA -0.067 52.705 53.050 -0.464 0.000 0.836 219 N CB -0.491 37.621 38.487 -0.626 0.000 1.040 219 N HN 0.319 nan 8.380 nan 0.000 0.494 220 H N -0.774 118.164 119.070 -0.221 0.000 2.903 220 H HA -0.130 4.427 4.556 0.002 0.000 0.285 220 H C 1.176 176.385 175.328 -0.198 0.000 1.231 220 H CA 0.936 56.874 56.048 -0.183 0.000 1.135 220 H CB -1.726 27.936 29.762 -0.166 0.000 1.328 220 H HN 0.645 nan 8.280 nan 0.000 0.388 221 G N 0.596 109.280 108.800 -0.192 0.000 2.160 221 G HA2 -0.343 3.619 3.960 0.002 0.000 0.251 221 G HA3 -0.343 3.619 3.960 0.002 0.000 0.251 221 G C 0.063 174.853 174.900 -0.184 0.000 1.008 221 G CA 0.675 45.654 45.100 -0.203 0.000 0.724 221 G HN 0.725 nan 8.290 nan 0.000 0.514 222 E N 0.435 120.521 120.200 -0.189 0.000 2.129 222 E HA 0.389 4.740 4.350 0.002 0.000 0.283 222 E C 0.377 176.857 176.600 -0.199 0.000 1.080 222 E CA -0.612 55.694 56.400 -0.156 0.000 0.867 222 E CB 0.602 30.237 29.700 -0.108 0.000 1.056 222 E HN 0.109 nan 8.360 nan 0.000 0.404 223 V N 6.934 126.694 119.914 -0.256 0.000 2.352 223 V HA 0.040 4.161 4.120 0.002 0.000 0.253 223 V C 0.202 176.163 176.094 -0.221 0.000 1.083 223 V CA -0.149 61.916 62.300 -0.392 0.000 0.993 223 V CB -0.156 31.254 31.823 -0.689 0.000 1.111 223 V HN 0.681 nan 8.190 nan 0.000 0.490 224 D N 2.568 122.913 120.400 -0.091 0.000 2.616 224 D HA 0.253 4.894 4.640 0.002 0.000 0.260 224 D C 1.168 177.487 176.300 0.031 0.000 1.158 224 D CA -0.502 53.498 54.000 -0.001 0.000 1.085 224 D CB 0.704 41.545 40.800 0.067 0.000 1.222 224 D HN 0.117 nan 8.370 nan 0.000 0.626 225 T N -0.298 114.284 114.554 0.046 0.000 2.720 225 T HA -0.131 4.220 4.350 0.002 0.000 0.268 225 T C 1.689 176.425 174.700 0.059 0.000 1.037 225 T CA 1.327 63.459 62.100 0.054 0.000 1.144 225 T CB -0.368 68.525 68.868 0.041 0.000 0.864 225 T HN 0.324 nan 8.240 nan 0.000 0.444 226 L N 1.553 122.794 121.223 0.031 0.000 2.012 226 L HA -0.010 4.332 4.340 0.002 0.000 0.210 226 L C 2.605 179.486 176.870 0.018 0.000 1.073 226 L CA 2.050 56.869 54.840 -0.035 0.000 0.748 226 L CB -1.118 40.803 42.059 -0.231 0.000 0.891 226 L HN 0.229 nan 8.230 nan 0.000 0.431 227 A N -0.651 122.221 122.820 0.086 0.000 1.908 227 A HA -0.250 4.071 4.320 0.002 0.000 0.218 227 A C 2.321 180.086 177.584 0.302 0.000 1.181 227 A CA 2.093 54.231 52.037 0.169 0.000 0.627 227 A CB -0.531 18.501 19.000 0.053 0.000 0.818 227 A HN 0.546 nan 8.150 nan 0.000 0.445 228 K N -0.514 120.047 120.400 0.269 0.000 2.057 228 K HA -0.008 4.314 4.320 0.002 0.000 0.206 228 K C 1.800 178.590 176.600 0.316 0.000 1.050 228 K CA 1.394 57.914 56.287 0.388 0.000 0.935 228 K CB -0.347 32.321 32.500 0.280 0.000 0.715 228 K HN 0.512 nan 8.250 nan 0.000 0.439 229 I N 1.233 121.924 120.570 0.201 0.000 2.163 229 I HA -0.318 3.853 4.170 0.002 0.000 0.243 229 I C 2.163 178.387 176.117 0.178 0.000 1.085 229 I CA 1.336 62.730 61.300 0.156 0.000 1.347 229 I CB -0.236 37.816 38.000 0.086 0.000 1.044 229 I HN 0.128 nan 8.210 nan 0.000 0.408 230 L N -1.143 120.190 121.223 0.183 0.000 2.046 230 L HA -0.234 4.108 4.340 0.002 0.000 0.208 230 L C 2.421 179.371 176.870 0.132 0.000 1.077 230 L CA 1.336 56.281 54.840 0.175 0.000 0.747 230 L CB -0.674 41.478 42.059 0.156 0.000 0.896 230 L HN 0.359 nan 8.230 nan 0.000 0.432 231 W N 0.881 122.153 121.300 -0.046 0.000 2.338 231 W HA -0.107 4.554 4.660 0.002 0.000 0.304 231 W C 2.448 178.873 176.519 -0.156 0.000 1.212 231 W CA 1.456 58.675 57.345 -0.209 0.000 1.264 231 W CB -0.983 28.417 29.460 -0.100 0.000 1.142 231 W HN 0.122 nan 8.180 nan 0.000 0.512 232 G N -1.474 107.465 108.800 0.232 0.000 2.421 232 G HA2 -0.366 3.595 3.960 0.002 0.000 0.216 232 G HA3 -0.366 3.595 3.960 0.002 0.000 0.216 232 G C 1.403 176.322 174.900 0.031 0.000 1.171 232 G CA 1.176 46.377 45.100 0.169 0.000 0.775 232 G HN 0.318 nan 8.290 nan 0.000 0.543 233 Y N 2.063 122.312 120.300 -0.085 0.000 2.242 233 Y HA 0.008 4.560 4.550 0.003 0.000 0.291 233 Y C 2.765 178.485 175.900 -0.300 0.000 1.137 233 Y CA 1.300 59.319 58.100 -0.134 0.000 1.181 233 Y CB -0.443 38.004 38.460 -0.023 0.000 0.989 233 Y HN 0.138 nan 8.280 nan 0.000 0.527 234 G N -0.536 107.970 108.800 -0.489 0.000 2.446 234 G HA2 -0.295 3.667 3.960 0.002 0.000 0.217 234 G HA3 -0.295 3.667 3.960 0.002 0.000 0.217 234 G C 1.433 175.892 174.900 -0.734 0.000 1.168 234 G CA 1.102 45.553 45.100 -1.081 0.000 0.771 234 G HN 0.398 nan 8.290 nan 0.000 0.551 235 F N 0.140 119.797 119.950 -0.489 0.000 2.186 235 F HA 0.119 4.647 4.527 0.002 0.000 0.299 235 F C 2.403 177.596 175.800 -1.011 0.000 1.090 235 F CA 0.384 57.978 58.000 -0.676 0.000 1.307 235 F CB -0.771 37.815 39.000 -0.691 0.000 1.019 235 F HN 0.099 nan 8.300 nan 0.000 0.489 236 L N 0.112 120.979 121.223 -0.593 0.000 2.013 236 L HA -0.248 4.094 4.340 0.002 0.000 0.212 236 L C 2.412 178.770 176.870 -0.854 0.000 1.073 236 L CA 1.883 56.301 54.840 -0.703 0.000 0.753 236 L CB -0.742 40.902 42.059 -0.692 0.000 0.890 236 L HN 0.077 nan 8.230 nan 0.000 0.432 237 Q N -0.844 118.520 119.800 -0.726 0.000 2.119 237 Q HA -0.177 4.164 4.340 0.002 0.000 0.201 237 Q C 2.275 178.210 176.000 -0.107 0.000 0.972 237 Q CA 1.622 57.166 55.803 -0.432 0.000 0.847 237 Q CB -0.717 27.823 28.738 -0.330 0.000 0.903 237 Q HN 0.508 nan 8.270 nan 0.000 0.433 238 L N 0.325 121.473 121.223 -0.125 0.000 2.013 238 L HA -0.179 4.163 4.340 0.002 0.000 0.212 238 L C 2.039 179.019 176.870 0.182 0.000 1.073 238 L CA 1.761 56.633 54.840 0.053 0.000 0.753 238 L CB -0.726 41.335 42.059 0.003 0.000 0.890 238 L HN -0.001 nan 8.230 nan 0.000 0.432 239 F N -0.930 119.062 119.950 0.069 0.000 2.134 239 F HA -0.185 4.343 4.527 0.002 0.000 0.299 239 F C 2.357 178.327 175.800 0.285 0.000 1.097 239 F CA 0.766 58.834 58.000 0.114 0.000 1.264 239 F CB -1.463 37.574 39.000 0.061 0.000 1.001 239 F HN 0.053 nan 8.300 nan 0.000 0.479 240 F N 0.186 120.269 119.950 0.221 0.000 2.134 240 F HA -0.153 4.375 4.527 0.002 0.000 0.299 240 F C 2.397 178.317 175.800 0.199 0.000 1.097 240 F CA 0.820 58.915 58.000 0.159 0.000 1.264 240 F CB -1.514 37.542 39.000 0.094 0.000 1.001 240 F HN -0.049 nan 8.300 nan 0.000 0.479 241 L N -0.944 120.545 121.223 0.445 0.000 2.156 241 L HA -0.183 4.159 4.340 0.002 0.000 0.208 241 L C 2.420 179.560 176.870 0.450 0.000 1.095 241 L CA 0.611 55.729 54.840 0.463 0.000 0.770 241 L CB -0.631 41.742 42.059 0.524 0.000 0.914 241 L HN 0.104 nan 8.230 nan 0.000 0.439 242 L N -0.598 120.846 121.223 0.368 0.000 2.017 242 L HA -0.211 4.130 4.340 0.002 0.000 0.208 242 L C 2.899 179.937 176.870 0.280 0.000 1.073 242 L CA 1.085 56.096 54.840 0.285 0.000 0.745 242 L CB -0.564 41.634 42.059 0.233 0.000 0.894 242 L HN 0.262 nan 8.230 nan 0.000 0.432 243 R N 0.846 121.502 120.500 0.258 0.000 2.096 243 R HA -0.131 4.211 4.340 0.002 0.000 0.235 243 R C 2.033 178.460 176.300 0.211 0.000 1.127 243 R CA 1.465 57.678 56.100 0.189 0.000 0.968 243 R CB -0.383 29.999 30.300 0.136 0.000 0.861 243 R HN 0.379 nan 8.270 nan 0.000 0.440 244 L N 0.015 121.400 121.223 0.270 0.000 2.552 244 L HA -0.036 4.306 4.340 0.002 0.000 0.227 244 L C 2.025 179.147 176.870 0.420 0.000 1.146 244 L CA 0.006 55.034 54.840 0.313 0.000 0.858 244 L CB -0.356 41.901 42.059 0.331 0.000 0.969 244 L HN 0.073 nan 8.230 nan 0.000 0.451 245 F N 2.056 122.154 119.950 0.247 0.000 2.126 245 F HA -0.132 4.397 4.527 0.003 0.000 0.299 245 F C -0.473 175.429 175.800 0.169 0.000 1.096 245 F CA 1.494 59.614 58.000 0.200 0.000 1.255 245 F CB -1.044 38.013 39.000 0.096 0.000 0.997 245 F HN 0.084 nan 8.300 nan 0.000 0.479 246 P HA -0.205 nan 4.420 nan 0.000 0.216 246 P C 1.144 178.494 177.300 0.083 0.000 1.150 246 P CA 1.854 65.024 63.100 0.117 0.000 0.837 246 P CB -0.412 31.384 31.700 0.159 0.000 0.786 247 W N 0.393 121.679 121.300 -0.023 0.000 2.381 247 W HA -0.110 4.551 4.660 0.002 0.000 0.301 247 W C 1.888 178.369 176.519 -0.063 0.000 1.205 247 W CA 1.161 58.490 57.345 -0.027 0.000 1.285 247 W CB -0.825 28.638 29.460 0.006 0.000 1.133 247 W HN -0.217 nan 8.180 nan 0.000 0.521 248 I N 0.949 121.474 120.570 -0.075 0.000 2.208 248 I HA -0.265 3.906 4.170 0.002 0.000 0.245 248 I C 1.853 177.716 176.117 -0.424 0.000 1.097 248 I CA 1.790 62.889 61.300 -0.334 0.000 1.363 248 I CB -0.785 37.158 38.000 -0.096 0.000 1.051 248 I HN 0.021 nan 8.210 nan 0.000 0.413 249 V N -1.216 118.432 119.914 -0.444 0.000 3.170 249 V HA 0.126 4.247 4.120 0.002 0.000 0.354 249 V C 1.646 177.603 176.094 -0.228 0.000 1.350 249 V CA 0.198 62.281 62.300 -0.360 0.000 1.244 249 V CB -0.762 30.793 31.823 -0.448 0.000 1.222 249 V HN 0.510 nan 8.190 nan 0.000 0.478 250 E N 0.671 120.733 120.200 -0.231 0.000 2.153 250 E HA -0.157 4.195 4.350 0.002 0.000 0.194 250 E C 1.507 178.038 176.600 -0.116 0.000 0.988 250 E CA 1.036 57.352 56.400 -0.140 0.000 0.811 250 E CB -0.168 29.456 29.700 -0.126 0.000 0.746 250 E HN 0.427 nan 8.360 nan 0.000 0.466 251 K N 0.867 121.180 120.400 -0.145 0.000 2.458 251 K HA 0.255 4.577 4.320 0.002 0.000 0.194 251 K C 0.369 176.918 176.600 -0.085 0.000 1.024 251 K CA 0.706 56.930 56.287 -0.106 0.000 1.108 251 K CB 0.731 33.160 32.500 -0.119 0.000 0.846 251 K HN 0.324 nan 8.250 nan 0.000 0.518 252 G N 0.536 109.282 108.800 -0.090 0.000 2.428 252 G HA2 -0.111 3.850 3.960 0.002 0.000 0.681 252 G HA3 -0.111 3.850 3.960 0.002 0.000 0.681 252 G C -1.133 173.728 174.900 -0.066 0.000 1.340 252 G CA -1.123 43.940 45.100 -0.062 0.000 0.915 252 G HN 0.049 nan 8.290 nan 0.000 0.645 253 L N 1.492 122.694 121.223 -0.035 0.000 2.416 253 L HA 0.491 4.832 4.340 0.002 0.000 0.272 253 L C 0.664 177.537 176.870 0.006 0.000 1.161 253 L CA -0.365 54.466 54.840 -0.014 0.000 0.845 253 L CB 0.792 42.856 42.059 0.009 0.000 1.119 253 L HN 0.918 nan 8.230 nan 0.000 0.464 254 N N 1.413 120.122 118.700 0.016 0.000 2.732 254 N HA 0.225 4.966 4.740 0.002 0.000 0.259 254 N C 0.136 175.684 175.510 0.063 0.000 1.402 254 N CA -0.875 52.195 53.050 0.032 0.000 0.829 254 N CB 0.870 39.358 38.487 0.001 0.000 1.495 254 N HN 0.369 nan 8.380 nan 0.000 0.511 255 I N 0.306 120.915 120.570 0.065 0.000 2.530 255 I HA 0.067 4.238 4.170 0.002 0.000 0.257 255 I C 1.869 178.058 176.117 0.121 0.000 1.179 255 I CA 1.538 62.904 61.300 0.110 0.000 1.440 255 I CB -0.669 37.311 38.000 -0.033 0.000 1.087 255 I HN 0.866 nan 8.210 nan 0.000 0.440 256 G N 0.088 108.916 108.800 0.048 0.000 2.498 256 G HA2 -0.199 3.763 3.960 0.002 0.000 0.219 256 G HA3 -0.199 3.763 3.960 0.002 0.000 0.219 256 G C 1.577 176.588 174.900 0.186 0.000 1.119 256 G CA 0.517 45.663 45.100 0.076 0.000 0.766 256 G HN 0.468 nan 8.290 nan 0.000 0.552 257 L N -1.325 120.016 121.223 0.197 0.000 2.450 257 L HA -0.019 4.322 4.340 0.002 0.000 0.224 257 L C 2.346 179.384 176.870 0.279 0.000 1.149 257 L CA 0.220 55.232 54.840 0.286 0.000 0.816 257 L CB -0.292 41.883 42.059 0.193 0.000 0.932 257 L HN 0.309 nan 8.230 nan 0.000 0.449 258 W N -0.008 121.386 121.300 0.157 0.000 2.424 258 W HA -0.205 4.456 4.660 0.002 0.000 0.264 258 W C 2.532 179.163 176.519 0.186 0.000 1.229 258 W CA 0.899 58.333 57.345 0.149 0.000 1.208 258 W CB -0.257 29.246 29.460 0.072 0.000 1.127 258 W HN 0.164 nan 8.180 nan 0.000 0.588 259 A N -0.397 122.643 122.820 0.366 0.000 1.948 259 A HA -0.245 4.077 4.320 0.002 0.000 0.220 259 A C 1.618 179.323 177.584 0.202 0.000 1.177 259 A CA 1.545 53.735 52.037 0.255 0.000 0.636 259 A CB -1.176 17.906 19.000 0.137 0.000 0.815 259 A HN 0.330 nan 8.150 nan 0.000 0.449 260 F N 0.900 120.975 119.950 0.208 0.000 2.407 260 F HA -0.119 4.410 4.527 0.004 0.000 0.299 260 F C 2.797 178.688 175.800 0.152 0.000 1.097 260 F CA 1.308 59.407 58.000 0.165 0.000 1.422 260 F CB -0.141 38.924 39.000 0.107 0.000 1.067 260 F HN 0.371 nan 8.300 nan 0.000 0.539 261 S N -0.345 115.562 115.700 0.346 0.000 2.423 261 S HA -0.213 4.258 4.470 0.002 0.000 0.231 261 S C 2.079 176.884 174.600 0.342 0.000 1.014 261 S CA 0.628 58.997 58.200 0.281 0.000 0.965 261 S CB -0.980 62.446 63.200 0.377 0.000 0.785 261 S HN 0.300 nan 8.310 nan 0.000 0.495 262 F N 3.254 123.315 119.950 0.184 0.000 2.113 262 F HA 0.194 4.723 4.527 0.002 0.000 0.297 262 F C 2.465 178.329 175.800 0.106 0.000 1.103 262 F CA 0.692 58.777 58.000 0.142 0.000 1.248 262 F CB -1.329 37.753 39.000 0.136 0.000 0.999 262 F HN 0.314 nan 8.300 nan 0.000 0.475 263 G N 0.591 109.528 108.800 0.229 0.000 2.418 263 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 263 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 263 G C 1.953 176.870 174.900 0.028 0.000 1.158 263 G CA 0.905 46.066 45.100 0.100 0.000 0.771 263 G HN 0.407 nan 8.290 nan 0.000 0.545 264 L N 0.691 121.960 121.223 0.075 0.000 2.017 264 L HA -0.076 4.266 4.340 0.002 0.000 0.208 264 L C 3.414 180.255 176.870 -0.048 0.000 1.073 264 L CA 1.165 55.987 54.840 -0.029 0.000 0.745 264 L CB -0.414 41.639 42.059 -0.010 0.000 0.894 264 L HN 0.300 nan 8.230 nan 0.000 0.432 265 A N -0.867 121.993 122.820 0.066 0.000 1.933 265 A HA -0.078 4.243 4.320 0.002 0.000 0.218 265 A C 1.698 179.341 177.584 0.100 0.000 1.175 265 A CA 1.048 53.137 52.037 0.087 0.000 0.628 265 A CB -0.416 18.687 19.000 0.172 0.000 0.814 265 A HN 0.385 nan 8.150 nan 0.000 0.444 269 N N 1.850 120.686 118.700 0.227 0.000 2.058 269 N HA -0.149 4.593 4.740 0.002 0.000 0.191 269 N C 1.948 177.639 175.510 0.302 0.000 1.037 269 N CA 2.868 56.092 53.050 0.289 0.000 0.848 269 N CB -0.203 38.444 38.487 0.266 0.000 1.021 269 N HN 0.604 nan 8.380 nan 0.000 0.422 270 S N -0.317 115.577 115.700 0.323 0.000 2.399 270 S HA -0.029 4.443 4.470 0.002 0.000 0.231 270 S C 2.144 177.005 174.600 0.434 0.000 1.022 270 S CA 1.098 59.518 58.200 0.366 0.000 0.983 270 S CB -0.738 62.755 63.200 0.488 0.000 0.803 270 S HN 0.420 nan 8.310 nan 0.000 0.480 271 A N 2.389 125.533 122.820 0.540 0.000 1.940 271 A HA -0.087 4.234 4.320 0.002 0.000 0.219 271 A C 2.590 180.402 177.584 0.380 0.000 1.176 271 A CA 2.340 54.727 52.037 0.585 0.000 0.631 271 A CB -1.830 17.513 19.000 0.572 0.000 0.814 271 A HN 0.819 nan 8.150 nan 0.000 0.446 272 T N -2.263 112.453 114.554 0.270 0.000 2.788 272 T HA 0.046 4.397 4.350 0.002 0.000 0.268 272 T C 1.868 176.683 174.700 0.191 0.000 1.044 272 T CA 1.741 63.927 62.100 0.142 0.000 1.139 272 T CB -0.504 68.422 68.868 0.097 0.000 0.867 272 T HN 0.564 nan 8.240 nan 0.000 0.454 273 A N 0.461 123.379 122.820 0.163 0.000 1.929 273 A HA 0.247 4.568 4.320 0.002 0.000 0.216 273 A C 1.988 179.597 177.584 0.041 0.000 1.176 273 A CA 0.801 52.872 52.037 0.057 0.000 0.628 273 A CB -1.002 17.971 19.000 -0.044 0.000 0.816 273 A HN 0.468 nan 8.150 nan 0.000 0.444 274 F N -1.628 118.270 119.950 -0.086 0.000 2.134 274 F HA -0.160 4.368 4.527 0.002 0.000 0.299 274 F C 2.206 178.018 175.800 0.020 0.000 1.097 274 F CA 1.780 59.696 58.000 -0.141 0.000 1.264 274 F CB -0.774 37.987 39.000 -0.398 0.000 1.001 274 F HN 0.409 nan 8.300 nan 0.000 0.479 275 Y N -0.470 119.940 120.300 0.183 0.000 2.145 275 Y HA -0.309 4.243 4.550 0.003 0.000 0.286 275 Y C 2.795 178.731 175.900 0.060 0.000 1.145 275 Y CA 2.207 60.372 58.100 0.109 0.000 1.148 275 Y CB -0.702 37.800 38.460 0.069 0.000 0.981 275 Y HN 0.130 nan 8.280 nan 0.000 0.507 276 H N -0.943 118.207 119.070 0.134 0.000 2.456 276 H HA -0.046 4.511 4.556 0.002 0.000 0.296 276 H C 2.114 177.399 175.328 -0.072 0.000 1.079 276 H CA 1.468 57.535 56.048 0.031 0.000 1.322 276 H CB -0.436 29.343 29.762 0.028 0.000 1.388 276 H HN 0.401 nan 8.280 nan 0.000 0.538 277 G N -0.714 108.078 108.800 -0.012 0.000 2.985 277 G HA2 -0.160 3.801 3.960 0.002 0.000 0.209 277 G HA3 -0.160 3.801 3.960 0.002 0.000 0.209 277 G C 0.230 175.046 174.900 -0.140 0.000 1.165 277 G CA 0.323 45.363 45.100 -0.100 0.000 0.776 277 G HN 0.535 nan 8.290 nan 0.000 0.541 278 N N -0.894 117.700 118.700 -0.177 0.000 2.725 278 N HA -0.185 4.556 4.740 0.002 0.000 0.251 278 N C -0.720 174.738 175.510 -0.086 0.000 1.031 278 N CA 0.641 53.580 53.050 -0.185 0.000 0.720 278 N CB -1.291 37.088 38.487 -0.180 0.000 0.930 278 N HN 0.108 nan 8.380 nan 0.000 0.543 279 V N 1.861 121.763 119.914 -0.021 0.000 2.444 279 V HA 0.420 4.541 4.120 0.002 0.000 0.294 279 V C 1.080 177.323 176.094 0.248 0.000 1.022 279 V CA -0.736 61.617 62.300 0.088 0.000 0.850 279 V CB 1.581 33.427 31.823 0.037 0.000 0.992 279 V HN 0.344 nan 8.190 nan 0.000 0.426 280 L N 4.465 125.822 121.223 0.223 0.000 3.762 280 L HA -0.283 4.058 4.340 0.002 0.000 0.460 280 L C 1.821 178.864 176.870 0.288 0.000 1.255 280 L CA 0.392 55.397 54.840 0.273 0.000 0.783 280 L CB -1.129 41.181 42.059 0.418 0.000 1.600 280 L HN 0.787 nan 8.230 nan 0.000 0.862 281 Q N 0.290 120.195 119.800 0.174 0.000 2.124 281 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 281 Q C 2.159 178.334 176.000 0.292 0.000 0.977 281 Q CA 1.790 57.717 55.803 0.206 0.000 0.850 281 Q CB -0.030 28.679 28.738 -0.049 0.000 0.901 281 Q HN 0.840 nan 8.270 nan 0.000 0.429 282 G N 0.354 109.270 108.800 0.193 0.000 2.421 282 G HA2 -0.213 3.748 3.960 0.002 0.000 0.216 282 G HA3 -0.213 3.748 3.960 0.002 0.000 0.216 282 G C 1.526 176.538 174.900 0.187 0.000 1.171 282 G CA 0.818 46.017 45.100 0.166 0.000 0.775 282 G HN 0.209 nan 8.290 nan 0.000 0.543 283 V N 1.179 121.196 119.914 0.171 0.000 2.332 283 V HA -0.202 3.919 4.120 0.002 0.000 0.248 283 V C 3.133 179.407 176.094 0.300 0.000 1.055 283 V CA 2.240 64.618 62.300 0.131 0.000 1.038 283 V CB -0.560 31.286 31.823 0.038 0.000 0.651 283 V HN 0.362 nan 8.190 nan 0.000 0.450 284 S N -0.099 115.872 115.700 0.452 0.000 2.356 284 S HA -0.132 4.339 4.470 0.002 0.000 0.223 284 S C 1.874 176.689 174.600 0.358 0.000 1.032 284 S CA 1.727 60.254 58.200 0.544 0.000 1.005 284 S CB -0.347 63.204 63.200 0.585 0.000 0.867 284 S HN 0.517 nan 8.310 nan 0.000 0.449 285 I N 0.708 121.447 120.570 0.282 0.000 2.179 285 I HA -0.209 3.962 4.170 0.002 0.000 0.242 285 I C 2.189 178.422 176.117 0.193 0.000 1.088 285 I CA 1.447 62.846 61.300 0.165 0.000 1.357 285 I CB -0.421 37.655 38.000 0.127 0.000 1.051 285 I HN 0.258 nan 8.210 nan 0.000 0.409 286 F N 2.028 122.033 119.950 0.091 0.000 2.095 286 F HA -0.281 4.247 4.527 0.002 0.000 0.298 286 F C 2.459 178.315 175.800 0.094 0.000 1.104 286 F CA 1.627 59.661 58.000 0.057 0.000 1.232 286 F CB -0.480 38.501 39.000 -0.032 0.000 0.987 286 F HN 0.002 nan 8.300 nan 0.000 0.475 287 A N 0.084 122.902 122.820 -0.002 0.000 1.902 287 A HA -0.205 4.117 4.320 0.002 0.000 0.217 287 A C 2.200 179.730 177.584 -0.090 0.000 1.181 287 A CA 1.676 53.641 52.037 -0.121 0.000 0.623 287 A CB -1.690 17.394 19.000 0.140 0.000 0.818 287 A HN 0.573 nan 8.150 nan 0.000 0.443 288 F N 0.457 120.353 119.950 -0.090 0.000 2.102 288 F HA -0.144 4.384 4.527 0.001 0.000 0.298 288 F C 2.300 178.007 175.800 -0.155 0.000 1.105 288 F CA 1.954 59.878 58.000 -0.127 0.000 1.239 288 F CB -0.169 38.738 39.000 -0.156 0.000 0.991 288 F HN 0.037 nan 8.300 nan 0.000 0.474 289 V N -0.099 119.808 119.914 -0.010 0.000 2.307 289 V HA -0.287 3.834 4.120 0.002 0.000 0.245 289 V C 2.168 178.150 176.094 -0.186 0.000 1.045 289 V CA 1.994 64.254 62.300 -0.067 0.000 1.024 289 V CB -1.001 30.828 31.823 0.009 0.000 0.651 289 V HN 0.440 nan 8.190 nan 0.000 0.449 290 F N 2.223 121.891 119.950 -0.469 0.000 2.091 290 F HA -0.283 4.246 4.527 0.003 0.000 0.299 290 F C 2.743 178.322 175.800 -0.368 0.000 1.103 290 F CA 2.132 59.830 58.000 -0.503 0.000 1.228 290 F CB -0.467 37.982 39.000 -0.918 0.000 0.984 290 F HN 0.260 nan 8.300 nan 0.000 0.477 291 S N -0.213 115.312 115.700 -0.292 0.000 2.383 291 S HA -0.214 4.258 4.470 0.002 0.000 0.227 291 S C 1.721 176.109 174.600 -0.354 0.000 1.026 291 S CA 1.492 59.495 58.200 -0.329 0.000 0.981 291 S CB -1.093 61.970 63.200 -0.229 0.000 0.818 291 S HN 0.545 nan 8.310 nan 0.000 0.472 292 N N 1.283 119.771 118.700 -0.352 0.000 2.142 292 N HA 0.065 4.806 4.740 0.002 0.000 0.186 292 N C 0.614 176.002 175.510 -0.203 0.000 1.023 292 N CA 0.805 53.720 53.050 -0.226 0.000 0.852 292 N CB -0.499 37.894 38.487 -0.157 0.000 0.998 292 N HN 0.227 nan 8.380 nan 0.000 0.424 296 G N 2.195 110.889 108.800 -0.176 0.000 2.418 296 G HA2 -0.161 3.801 3.960 0.002 0.000 0.217 296 G HA3 -0.161 3.801 3.960 0.002 0.000 0.217 296 G C 1.456 176.273 174.900 -0.138 0.000 1.158 296 G CA 0.945 45.974 45.100 -0.117 0.000 0.771 296 G HN 0.207 nan 8.290 nan 0.000 0.545 297 L N -0.123 120.982 121.223 -0.196 0.000 2.046 297 L HA -0.019 4.323 4.340 0.002 0.000 0.208 297 L C 2.921 179.667 176.870 -0.206 0.000 1.077 297 L CA 0.512 55.238 54.840 -0.190 0.000 0.747 297 L CB -0.430 41.494 42.059 -0.224 0.000 0.896 297 L HN 0.187 nan 8.230 nan 0.000 0.432 298 L N -0.941 120.078 121.223 -0.341 0.000 2.042 298 L HA -0.219 4.123 4.340 0.002 0.000 0.210 298 L C 2.546 179.300 176.870 -0.193 0.000 1.076 298 L CA 0.987 55.519 54.840 -0.512 0.000 0.749 298 L CB -0.545 40.781 42.059 -1.222 0.000 0.893 298 L HN 0.066 nan 8.230 nan 0.000 0.432 299 V N 0.017 119.892 119.914 -0.065 0.000 2.295 299 V HA -0.211 3.911 4.120 0.002 0.000 0.246 299 V C 1.641 177.808 176.094 0.121 0.000 1.049 299 V CA 0.976 63.386 62.300 0.183 0.000 1.024 299 V CB -0.306 31.602 31.823 0.141 0.000 0.648 299 V HN 0.184 nan 8.190 nan 0.000 0.447 303 I N 1.300 121.953 120.570 0.138 0.000 2.208 303 I HA -0.174 3.997 4.170 0.002 0.000 0.245 303 I C 2.216 178.384 176.117 0.086 0.000 1.097 303 I CA 1.870 63.206 61.300 0.060 0.000 1.363 303 I CB -0.309 37.726 38.000 0.057 0.000 1.051 303 I HN 0.310 nan 8.210 nan 0.000 0.413 304 Y N 2.180 122.495 120.300 0.025 0.000 2.081 304 Y HA -0.314 4.237 4.550 0.001 0.000 0.280 304 Y C 2.548 178.467 175.900 0.033 0.000 1.163 304 Y CA 1.755 59.868 58.100 0.023 0.000 1.135 304 Y CB -0.141 38.334 38.460 0.025 0.000 0.970 304 Y HN -0.076 nan 8.280 nan 0.000 0.498 305 K N 0.427 120.903 120.400 0.126 0.000 2.103 305 K HA -0.177 4.144 4.320 0.002 0.000 0.207 305 K C 2.269 178.861 176.600 -0.012 0.000 1.048 305 K CA 1.530 57.848 56.287 0.052 0.000 0.930 305 K CB -0.859 31.771 32.500 0.218 0.000 0.716 305 K HN 0.447 nan 8.250 nan 0.000 0.444 306 L N 0.984 122.193 121.223 -0.024 0.000 2.017 306 L HA -0.157 4.185 4.340 0.002 0.000 0.208 306 L C 2.146 178.947 176.870 -0.116 0.000 1.073 306 L CA 1.774 56.538 54.840 -0.127 0.000 0.745 306 L CB -0.725 41.185 42.059 -0.248 0.000 0.894 306 L HN 0.278 nan 8.230 nan 0.000 0.432 307 T N -3.518 110.962 114.554 -0.124 0.000 3.400 307 T HA -0.035 4.316 4.350 0.002 0.000 0.254 307 T C 1.006 175.610 174.700 -0.161 0.000 1.153 307 T CA 0.457 62.483 62.100 -0.123 0.000 1.012 307 T CB -0.173 68.633 68.868 -0.104 0.000 0.994 307 T HN 0.354 nan 8.240 nan 0.000 0.555 308 K N -0.319 119.978 120.400 -0.171 0.000 2.585 308 K HA 0.361 4.682 4.320 0.002 0.000 0.210 308 K C 1.015 177.558 176.600 -0.096 0.000 1.294 308 K CA -0.021 56.165 56.287 -0.167 0.000 1.025 308 K CB 0.966 33.293 32.500 -0.288 0.000 1.076 308 K HN 0.284 nan 8.250 nan 0.000 0.613 309 G N 2.880 111.641 108.800 -0.064 0.000 2.225 309 G HA2 -0.318 3.644 3.960 0.002 0.000 0.264 309 G HA3 -0.318 3.644 3.960 0.002 0.000 0.264 309 G C 0.134 175.030 174.900 -0.008 0.000 1.060 309 G CA 0.642 45.729 45.100 -0.023 0.000 0.833 309 G HN 0.411 nan 8.290 nan 0.000 0.498 310 Q N -1.124 118.676 119.800 0.001 0.000 2.165 310 Q HA 0.546 4.887 4.340 0.002 0.000 0.245 310 Q C -0.075 175.949 176.000 0.041 0.000 0.841 310 Q CA -0.753 55.059 55.803 0.015 0.000 1.078 310 Q CB 0.161 28.906 28.738 0.011 0.000 1.169 310 Q HN 0.432 nan 8.270 nan 0.000 0.475 311 F N 1.745 121.583 119.950 -0.187 0.000 2.404 311 F HA 0.384 4.912 4.527 0.003 0.000 0.339 311 F C -0.322 175.127 175.800 -0.584 0.000 1.105 311 F CA -0.943 56.823 58.000 -0.390 0.000 1.087 311 F CB 0.518 39.136 39.000 -0.637 0.000 1.143 311 F HN 0.197 nan 8.300 nan 0.000 0.491 312 F N 3.133 122.705 119.950 -0.629 0.000 1.414 312 F HA -0.264 4.265 4.527 0.003 0.000 0.094 312 F C -0.647 174.867 175.800 -0.476 0.000 0.185 312 F CA -1.052 56.495 58.000 -0.755 0.000 0.333 312 F CB -1.551 36.931 39.000 -0.863 0.000 0.722 312 F HN 0.540 nan 8.300 nan 0.000 0.658 313 L N 0.000 121.150 121.223 -0.122 0.000 2.949 313 L HA 0.000 4.341 4.340 0.002 0.000 0.249 313 L CA 0.000 54.777 54.840 -0.104 0.000 0.813 313 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 313 L HN 0.000 nan 8.230 nan 0.000 0.502