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 2q62_1_A DATA FIRST_RESID 8 DATA SEQUENCE HDLPAANLQQ LRLPDSASLR PAFSTHRPRI LILYGSLRTV SYSRLLAEEA DATA SEQUENCE RRLLEFFGAE VKVFDPSGLP LPDAAPVSHP KVQELRELSI WSEGQVWVSP DATA SEQUENCE ERHGAMTGIM KAQIDWIPLS TGSIRPTQGK TLAVMQVSGG SQSFNAVNQM DATA SEQUENCE RILGRWMRMI TIPNQSSVAK AFQEFDANGR MKPSSYYDRV VDVMEELVKF DATA SEQUENCE TLLTRDCSAY LTDRYSERKE 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.318 175.328 -0.017 0.000 0.993 8 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 8 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 9 D N 1.509 121.973 120.400 0.107 0.000 2.736 9 D HA 0.195 4.833 4.640 -0.002 0.000 0.293 9 D C -0.373 175.948 176.300 0.034 0.000 1.241 9 D CA -0.231 53.795 54.000 0.044 0.000 0.965 9 D CB 0.018 40.833 40.800 0.023 0.000 0.992 9 D HN 0.331 nan 8.370 nan 0.000 0.510 10 L N 2.961 124.213 121.223 0.049 0.000 2.839 10 L HA 0.325 4.663 4.340 -0.002 0.000 0.259 10 L C -1.429 175.455 176.870 0.023 0.000 1.369 10 L CA -1.200 53.654 54.840 0.023 0.000 0.845 10 L CB 1.285 43.354 42.059 0.017 0.000 1.181 10 L HN 0.153 nan 8.230 nan 0.000 0.529 11 P HA -0.161 nan 4.420 nan 0.000 0.217 11 P C 1.376 178.691 177.300 0.024 0.000 1.150 11 P CA 1.050 64.162 63.100 0.021 0.000 0.832 11 P CB 0.432 32.139 31.700 0.012 0.000 0.787 12 A N -0.305 122.524 122.820 0.015 0.000 2.216 12 A HA 0.245 4.564 4.320 -0.002 0.000 0.214 12 A C 1.405 179.018 177.584 0.048 0.000 1.160 12 A CA 0.741 52.792 52.037 0.024 0.000 0.725 12 A CB -0.969 18.038 19.000 0.011 0.000 0.784 12 A HN 0.339 nan 8.150 nan 0.000 0.472 13 A N 0.024 122.867 122.820 0.037 0.000 2.303 13 A HA 0.496 4.815 4.320 -0.002 0.000 0.317 13 A C 0.092 177.761 177.584 0.142 0.000 1.149 13 A CA -0.646 51.427 52.037 0.059 0.000 0.822 13 A CB 0.236 19.197 19.000 -0.065 0.000 1.131 13 A HN 0.352 nan 8.150 nan 0.000 0.493 14 N N 2.715 121.587 118.700 0.287 0.000 2.521 14 N HA 0.189 4.927 4.740 -0.002 0.000 0.236 14 N C 0.407 176.061 175.510 0.239 0.000 1.067 14 N CA -0.234 52.949 53.050 0.220 0.000 0.939 14 N CB 0.372 38.957 38.487 0.164 0.000 1.201 14 N HN 0.651 nan 8.380 nan 0.000 0.511 15 L N 2.339 123.651 121.223 0.148 0.000 2.450 15 L HA -0.139 4.200 4.340 -0.002 0.000 0.224 15 L C 2.235 179.175 176.870 0.117 0.000 1.149 15 L CA 0.718 55.636 54.840 0.131 0.000 0.816 15 L CB -0.134 42.006 42.059 0.136 0.000 0.932 15 L HN 0.521 nan 8.230 nan 0.000 0.449 16 Q N -0.552 119.310 119.800 0.104 0.000 2.269 16 Q HA -0.124 4.215 4.340 -0.002 0.000 0.201 16 Q C 2.038 178.082 176.000 0.073 0.000 0.946 16 Q CA 0.900 56.745 55.803 0.071 0.000 0.877 16 Q CB 0.248 29.011 28.738 0.042 0.000 0.963 16 Q HN 0.271 nan 8.270 nan 0.000 0.472 17 Q N -0.667 119.200 119.800 0.112 0.000 2.402 17 Q HA 0.196 4.534 4.340 -0.002 0.000 0.206 17 Q C -0.320 175.831 176.000 0.251 0.000 0.919 17 Q CA 0.224 56.081 55.803 0.091 0.000 0.923 17 Q CB 0.398 29.040 28.738 -0.160 0.000 1.048 17 Q HN 0.299 nan 8.270 nan 0.000 0.515 18 L N 3.121 124.507 121.223 0.271 0.000 2.410 18 L HA 0.138 4.477 4.340 -0.002 0.000 0.273 18 L C 0.193 177.104 176.870 0.070 0.000 1.144 18 L CA -0.085 54.842 54.840 0.144 0.000 0.863 18 L CB 0.253 42.323 42.059 0.019 0.000 1.140 18 L HN 0.031 nan 8.230 nan 0.000 0.463 19 R N 4.635 125.168 120.500 0.056 0.000 2.711 19 R HA 0.574 4.913 4.340 -0.002 0.000 0.284 19 R C -0.837 175.471 176.300 0.013 0.000 0.968 19 R CA -1.008 55.115 56.100 0.038 0.000 0.924 19 R CB 1.153 31.497 30.300 0.073 0.000 1.162 19 R HN 0.448 nan 8.270 nan 0.000 0.465 20 L N 3.240 124.464 121.223 0.001 0.000 2.456 20 L HA 0.215 4.553 4.340 -0.002 0.000 0.272 20 L C -1.417 175.481 176.870 0.046 0.000 1.189 20 L CA -1.679 53.159 54.840 -0.004 0.000 0.846 20 L CB 0.117 42.166 42.059 -0.018 0.000 1.111 20 L HN 0.352 nan 8.230 nan 0.000 0.475 21 P HA 0.019 nan 4.420 nan 0.000 0.268 21 P C -1.216 176.142 177.300 0.097 0.000 1.205 21 P CA -0.154 63.022 63.100 0.127 0.000 0.771 21 P CB 0.777 32.525 31.700 0.081 0.000 0.858 22 D N 0.715 121.186 120.400 0.119 0.000 2.461 22 D HA 0.174 4.813 4.640 -0.002 0.000 0.240 22 D C 1.164 177.383 176.300 -0.134 0.000 1.094 22 D CA -0.389 53.575 54.000 -0.060 0.000 0.868 22 D CB 0.800 41.498 40.800 -0.169 0.000 1.062 22 D HN 0.041 nan 8.370 nan 0.000 0.530 23 S N 2.409 118.061 115.700 -0.080 0.000 2.402 23 S HA -0.213 4.255 4.470 -0.002 0.000 0.233 23 S C 1.915 176.435 174.600 -0.134 0.000 1.030 23 S CA 1.529 59.681 58.200 -0.080 0.000 1.003 23 S CB -0.086 63.079 63.200 -0.059 0.000 0.813 23 S HN 0.661 nan 8.310 nan 0.000 0.477 24 A N 0.178 122.900 122.820 -0.162 0.000 1.930 24 A HA 0.012 4.330 4.320 -0.002 0.000 0.217 24 A C 2.264 179.697 177.584 -0.252 0.000 1.175 24 A CA 1.682 53.612 52.037 -0.179 0.000 0.627 24 A CB -0.731 18.179 19.000 -0.150 0.000 0.815 24 A HN 0.471 nan 8.150 nan 0.000 0.443 25 S N -0.430 115.024 115.700 -0.410 0.000 2.507 25 S HA 0.050 4.519 4.470 -0.002 0.000 0.235 25 S C 1.431 175.773 174.600 -0.431 0.000 0.988 25 S CA 0.729 58.553 58.200 -0.626 0.000 0.944 25 S CB -0.299 62.031 63.200 -1.452 0.000 0.762 25 S HN 0.512 nan 8.310 nan 0.000 0.526 26 L N 0.225 121.301 121.223 -0.245 0.000 2.509 26 L HA 0.201 4.540 4.340 -0.002 0.000 0.222 26 L C 1.009 177.806 176.870 -0.122 0.000 1.123 26 L CA 0.512 55.313 54.840 -0.065 0.000 0.856 26 L CB 0.085 42.142 42.059 -0.004 0.000 0.985 26 L HN -0.007 nan 8.230 nan 0.000 0.456 27 R N 1.007 121.399 120.500 -0.179 0.000 2.983 27 R HA 0.281 4.619 4.340 -0.002 0.000 0.300 27 R C -2.329 173.825 176.300 -0.244 0.000 1.367 27 R CA -1.277 54.680 56.100 -0.237 0.000 1.564 27 R CB 0.493 30.663 30.300 -0.216 0.000 1.314 27 R HN 0.025 nan 8.270 nan 0.000 0.622 28 P HA 0.145 nan 4.420 nan 0.000 0.276 28 P C -0.185 176.984 177.300 -0.218 0.000 1.244 28 P CA -0.398 62.597 63.100 -0.174 0.000 0.801 28 P CB 0.803 32.438 31.700 -0.108 0.000 1.006 29 A N 2.322 125.059 122.820 -0.139 0.000 2.600 29 A HA -0.033 4.286 4.320 -0.002 0.000 0.244 29 A C 0.120 177.673 177.584 -0.052 0.000 1.016 29 A CA 0.156 52.135 52.037 -0.097 0.000 0.778 29 A CB -1.103 17.878 19.000 -0.032 0.000 0.920 29 A HN 0.351 nan 8.150 nan 0.000 0.513 30 F N 2.349 122.274 119.950 -0.041 0.000 2.572 30 F HA 0.097 4.623 4.527 -0.002 0.000 0.370 30 F C 1.443 177.205 175.800 -0.064 0.000 1.103 30 F CA 0.431 58.397 58.000 -0.056 0.000 1.286 30 F CB 0.417 39.380 39.000 -0.062 0.000 1.105 30 F HN 0.575 nan 8.300 nan 0.000 0.583 31 S N 1.630 117.432 115.700 0.170 0.000 2.563 31 S HA 0.060 4.529 4.470 -0.002 0.000 0.284 31 S C 1.274 175.814 174.600 -0.100 0.000 1.331 31 S CA 0.254 58.443 58.200 -0.018 0.000 1.047 31 S CB 0.735 63.812 63.200 -0.206 0.000 0.859 31 S HN 0.800 nan 8.310 nan 0.000 0.514 32 T N -0.438 114.071 114.554 -0.075 0.000 3.040 32 T HA 0.079 4.428 4.350 -0.002 0.000 0.252 32 T C 0.598 175.250 174.700 -0.080 0.000 1.064 32 T CA 0.235 62.298 62.100 -0.061 0.000 1.110 32 T CB -0.486 68.388 68.868 0.009 0.000 0.921 32 T HN 0.836 nan 8.240 nan 0.000 0.480 33 H N 1.321 120.396 119.070 0.008 0.000 2.836 33 H HA 0.499 5.054 4.556 -0.002 0.000 0.368 33 H C 0.118 175.443 175.328 -0.004 0.000 1.164 33 H CA -0.778 55.276 56.048 0.009 0.000 1.425 33 H CB 0.258 30.028 29.762 0.013 0.000 1.414 33 H HN 0.071 nan 8.280 nan 0.000 0.614 34 R N 2.362 122.946 120.500 0.140 0.000 2.491 34 R HA 0.159 4.498 4.340 -0.002 0.000 0.283 34 R C -2.301 174.065 176.300 0.110 0.000 1.072 34 R CA -1.600 54.545 56.100 0.074 0.000 1.048 34 R CB 0.198 30.560 30.300 0.103 0.000 0.983 34 R HN 0.611 nan 8.270 nan 0.000 0.450 35 P HA -0.032 nan 4.420 nan 0.000 0.260 35 P C -0.939 176.356 177.300 -0.007 0.000 1.185 35 P CA 0.279 63.376 63.100 -0.006 0.000 0.763 35 P CB 0.539 32.230 31.700 -0.015 0.000 0.776 36 R N 4.145 124.548 120.500 -0.162 0.000 2.210 36 R HA 0.347 4.685 4.340 -0.002 0.000 0.338 36 R C 0.024 176.125 176.300 -0.332 0.000 1.062 36 R CA -0.011 55.788 56.100 -0.502 0.000 0.902 36 R CB 0.073 29.512 30.300 -1.434 0.000 1.050 36 R HN 0.410 nan 8.270 nan 0.000 0.461 37 I N 3.941 124.545 120.570 0.057 0.000 2.378 37 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 37 I C -0.133 176.230 176.117 0.410 0.000 0.992 37 I CA -0.740 60.668 61.300 0.179 0.000 1.154 37 I CB 1.471 39.574 38.000 0.171 0.000 1.315 37 I HN 0.485 nan 8.210 nan 0.000 0.448 38 L N 7.108 128.563 121.223 0.387 0.000 2.289 38 L HA 0.538 4.877 4.340 -0.002 0.000 0.285 38 L C -0.560 176.506 176.870 0.326 0.000 1.049 38 L CA -0.552 54.532 54.840 0.408 0.000 0.804 38 L CB 1.283 43.569 42.059 0.378 0.000 1.195 38 L HN 0.459 nan 8.230 nan 0.000 0.428 39 I N 5.729 126.488 120.570 0.315 0.000 2.377 39 I HA 0.366 4.534 4.170 -0.002 0.000 0.293 39 I C -0.544 175.777 176.117 0.341 0.000 0.987 39 I CA -0.516 60.977 61.300 0.323 0.000 1.185 39 I CB 1.756 39.930 38.000 0.290 0.000 1.341 39 I HN 0.426 nan 8.210 nan 0.000 0.455 40 L N 6.926 128.361 121.223 0.354 0.000 2.346 40 L HA 0.547 4.886 4.340 -0.002 0.000 0.276 40 L C -1.001 176.008 176.870 0.232 0.000 1.006 40 L CA -0.923 54.045 54.840 0.214 0.000 0.817 40 L CB 1.697 43.811 42.059 0.093 0.000 1.272 40 L HN 0.523 nan 8.230 nan 0.000 0.421 41 Y N -0.566 119.814 120.300 0.134 0.000 2.602 41 Y HA 0.774 5.323 4.550 -0.002 0.000 0.342 41 Y C 0.476 176.409 175.900 0.055 0.000 1.029 41 Y CA -1.286 56.871 58.100 0.095 0.000 1.080 41 Y CB 1.735 40.238 38.460 0.071 0.000 1.284 41 Y HN 0.450 nan 8.280 nan 0.000 0.485 42 G N 0.181 109.107 108.800 0.210 0.000 3.805 42 G HA2 0.360 4.319 3.960 -0.002 0.000 0.290 42 G HA3 0.360 4.319 3.960 -0.002 0.000 0.290 42 G C -0.744 174.219 174.900 0.104 0.000 1.077 42 G CA 0.072 45.225 45.100 0.087 0.000 0.852 42 G HN 0.652 nan 8.290 nan 0.000 0.531 43 S N -0.373 115.448 115.700 0.202 0.000 2.548 43 S HA 0.524 4.993 4.470 -0.002 0.000 0.276 43 S C 0.107 174.801 174.600 0.156 0.000 1.129 43 S CA -0.645 57.632 58.200 0.129 0.000 0.931 43 S CB 1.365 64.614 63.200 0.080 0.000 1.068 43 S HN 0.049 nan 8.310 nan 0.000 0.480 44 L N 3.314 124.575 121.223 0.063 0.000 2.818 44 L HA 0.379 4.718 4.340 -0.002 0.000 0.243 44 L C 0.996 177.866 176.870 -0.000 0.000 1.185 44 L CA -0.242 54.626 54.840 0.047 0.000 0.988 44 L CB 0.056 42.123 42.059 0.012 0.000 1.292 44 L HN 0.509 nan 8.230 nan 0.000 0.519 45 R N -0.318 120.167 120.500 -0.023 0.000 2.734 45 R HA 0.038 4.377 4.340 -0.002 0.000 0.266 45 R C 1.359 177.604 176.300 -0.090 0.000 1.044 45 R CA 0.139 56.202 56.100 -0.062 0.000 1.128 45 R CB 0.693 30.942 30.300 -0.084 0.000 1.010 45 R HN 0.030 nan 8.270 nan 0.000 0.461 46 T N 0.498 114.998 114.554 -0.091 0.000 2.635 46 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 46 T C 0.792 175.397 174.700 -0.159 0.000 1.040 46 T CA 0.990 63.028 62.100 -0.103 0.000 1.156 46 T CB 0.137 68.955 68.868 -0.083 0.000 0.863 46 T HN 0.236 nan 8.240 nan 0.000 0.430 47 V N 2.039 121.830 119.914 -0.206 0.000 2.311 47 V HA 0.539 4.658 4.120 -0.002 0.000 0.275 47 V C -0.212 175.586 176.094 -0.494 0.000 1.022 47 V CA -0.703 61.394 62.300 -0.340 0.000 0.830 47 V CB 1.144 32.777 31.823 -0.316 0.000 1.012 47 V HN 0.326 nan 8.190 nan 0.000 0.452 48 S N 4.035 119.427 115.700 -0.513 0.000 2.552 48 S HA 0.528 4.996 4.470 -0.002 0.000 0.314 48 S C 0.253 174.489 174.600 -0.606 0.000 1.099 48 S CA -0.480 57.446 58.200 -0.457 0.000 1.070 48 S CB 0.918 63.966 63.200 -0.254 0.000 0.998 48 S HN 0.519 nan 8.310 nan 0.000 0.474 49 Y N 3.017 123.154 120.300 -0.272 0.000 2.395 49 Y HA -0.014 4.533 4.550 -0.006 0.000 0.293 49 Y C 2.848 178.549 175.900 -0.330 0.000 1.123 49 Y CA 1.065 58.883 58.100 -0.470 0.000 1.227 49 Y CB -0.473 37.774 38.460 -0.355 0.000 1.012 49 Y HN 0.825 nan 8.280 nan 0.000 0.552 50 S N 0.291 115.959 115.700 -0.054 0.000 2.383 50 S HA -0.233 4.236 4.470 -0.002 0.000 0.227 50 S C 2.068 176.583 174.600 -0.141 0.000 1.026 50 S CA 1.180 59.379 58.200 -0.002 0.000 0.981 50 S CB -0.420 62.840 63.200 0.099 0.000 0.818 50 S HN 0.456 nan 8.310 nan 0.000 0.472 51 R N 0.910 121.196 120.500 -0.357 0.000 2.075 51 R HA 0.167 4.506 4.340 -0.002 0.000 0.232 51 R C 2.293 178.368 176.300 -0.376 0.000 1.126 51 R CA 1.165 56.875 56.100 -0.651 0.000 0.963 51 R CB -0.405 29.442 30.300 -0.753 0.000 0.858 51 R HN 0.454 nan 8.270 nan 0.000 0.435 52 L N 0.334 121.352 121.223 -0.343 0.000 2.109 52 L HA -0.132 4.206 4.340 -0.002 0.000 0.207 52 L C 2.271 179.148 176.870 0.012 0.000 1.086 52 L CA 0.370 55.065 54.840 -0.241 0.000 0.760 52 L CB -0.404 41.336 42.059 -0.533 0.000 0.910 52 L HN 0.267 nan 8.230 nan 0.000 0.437 53 L N 0.428 121.663 121.223 0.020 0.000 2.017 53 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 53 L C 2.659 179.622 176.870 0.155 0.000 1.073 53 L CA 2.070 57.064 54.840 0.256 0.000 0.745 53 L CB -0.868 41.347 42.059 0.261 0.000 0.894 53 L HN 0.146 nan 8.230 nan 0.000 0.432 54 A N -0.919 121.940 122.820 0.066 0.000 1.940 54 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 54 A C 2.148 179.782 177.584 0.084 0.000 1.176 54 A CA 1.761 53.852 52.037 0.090 0.000 0.631 54 A CB -0.560 18.475 19.000 0.059 0.000 0.814 54 A HN 0.553 nan 8.150 nan 0.000 0.446 55 E N -0.137 120.085 120.200 0.037 0.000 2.150 55 E HA -0.137 4.211 4.350 -0.002 0.000 0.193 55 E C 1.910 178.574 176.600 0.107 0.000 0.985 55 E CA 0.905 57.339 56.400 0.057 0.000 0.814 55 E CB -0.241 29.470 29.700 0.018 0.000 0.752 55 E HN 0.614 nan 8.360 nan 0.000 0.466 56 E N 0.731 121.026 120.200 0.158 0.000 2.106 56 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 56 E C 2.019 178.697 176.600 0.130 0.000 0.984 56 E CA 0.879 57.392 56.400 0.188 0.000 0.806 56 E CB -0.208 29.667 29.700 0.292 0.000 0.750 56 E HN 0.183 nan 8.360 nan 0.000 0.458 57 A N 1.844 124.739 122.820 0.125 0.000 1.883 57 A HA -0.233 4.085 4.320 -0.002 0.000 0.217 57 A C 2.254 179.906 177.584 0.113 0.000 1.186 57 A CA 1.857 53.961 52.037 0.112 0.000 0.624 57 A CB -0.598 18.482 19.000 0.134 0.000 0.822 57 A HN 0.163 nan 8.150 nan 0.000 0.444 58 R N -0.388 120.184 120.500 0.119 0.000 2.094 58 R HA -0.195 4.144 4.340 -0.002 0.000 0.239 58 R C 2.426 178.782 176.300 0.093 0.000 1.137 58 R CA 1.936 58.106 56.100 0.117 0.000 0.943 58 R CB -0.324 30.042 30.300 0.111 0.000 0.850 58 R HN 0.550 nan 8.270 nan 0.000 0.433 59 R N -0.035 120.511 120.500 0.077 0.000 2.091 59 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 59 R C 2.329 178.636 176.300 0.012 0.000 1.136 59 R CA 1.256 57.388 56.100 0.055 0.000 0.959 59 R CB -0.368 29.965 30.300 0.054 0.000 0.856 59 R HN 0.203 nan 8.270 nan 0.000 0.437 60 L N 0.762 121.968 121.223 -0.030 0.000 2.017 60 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 60 L C 2.254 179.006 176.870 -0.197 0.000 1.073 60 L CA 1.589 56.305 54.840 -0.206 0.000 0.745 60 L CB -0.924 41.058 42.059 -0.129 0.000 0.894 60 L HN 0.215 nan 8.230 nan 0.000 0.432 61 L N -0.944 120.317 121.223 0.064 0.000 2.083 61 L HA -0.213 4.125 4.340 -0.002 0.000 0.209 61 L C 2.446 179.410 176.870 0.156 0.000 1.083 61 L CA 1.022 55.980 54.840 0.197 0.000 0.752 61 L CB -0.342 41.831 42.059 0.190 0.000 0.899 61 L HN 0.327 nan 8.230 nan 0.000 0.433 62 E N -0.459 119.805 120.200 0.107 0.000 2.077 62 E HA -0.256 4.092 4.350 -0.002 0.000 0.193 62 E C 2.008 178.654 176.600 0.076 0.000 0.989 62 E CA 1.325 57.784 56.400 0.098 0.000 0.800 62 E CB -0.159 29.597 29.700 0.093 0.000 0.746 62 E HN 0.380 nan 8.360 nan 0.000 0.452 63 F N 0.526 120.408 119.950 -0.113 0.000 2.134 63 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 63 F C 1.575 177.343 175.800 -0.053 0.000 1.097 63 F CA 1.396 59.303 58.000 -0.155 0.000 1.264 63 F CB -0.167 38.632 39.000 -0.335 0.000 1.001 63 F HN -0.064 nan 8.300 nan 0.000 0.479 64 F N 0.141 120.163 119.950 0.120 0.000 2.802 64 F HA 0.171 4.697 4.527 -0.002 0.000 0.300 64 F C 1.878 177.644 175.800 -0.056 0.000 1.168 64 F CA 0.344 58.355 58.000 0.018 0.000 1.433 64 F CB -0.276 38.792 39.000 0.114 0.000 1.115 64 F HN 0.210 nan 8.300 nan 0.000 0.582 65 G N 0.528 109.384 108.800 0.094 0.000 2.144 65 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.218 65 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.218 65 G C 0.157 175.096 174.900 0.066 0.000 0.988 65 G CA -0.247 44.874 45.100 0.036 0.000 0.659 65 G HN 0.553 nan 8.290 nan 0.000 0.522 66 A N -0.045 122.843 122.820 0.113 0.000 2.371 66 A HA 0.626 4.945 4.320 -0.002 0.000 0.257 66 A C 0.468 178.140 177.584 0.146 0.000 1.089 66 A CA 0.367 52.477 52.037 0.122 0.000 0.794 66 A CB 0.496 19.584 19.000 0.148 0.000 1.029 66 A HN 0.541 nan 8.150 nan 0.000 0.488 67 E N 1.664 121.973 120.200 0.182 0.000 2.130 67 E HA 0.456 4.804 4.350 -0.002 0.000 0.284 67 E C -1.275 175.555 176.600 0.383 0.000 1.018 67 E CA -0.302 56.260 56.400 0.270 0.000 0.817 67 E CB 0.734 30.644 29.700 0.351 0.000 1.078 67 E HN 0.385 nan 8.360 nan 0.000 0.396 68 V N 5.224 125.325 119.914 0.312 0.000 2.459 68 V HA 0.374 4.493 4.120 -0.002 0.000 0.295 68 V C -0.231 176.012 176.094 0.249 0.000 1.029 68 V CA -0.708 61.779 62.300 0.313 0.000 0.874 68 V CB 1.728 33.677 31.823 0.210 0.000 0.985 68 V HN 0.620 nan 8.190 nan 0.000 0.438 69 K N 3.064 123.621 120.400 0.260 0.000 2.324 69 K HA 0.752 5.070 4.320 -0.002 0.000 0.253 69 K C -1.480 175.219 176.600 0.165 0.000 0.932 69 K CA -0.730 55.598 56.287 0.070 0.000 0.799 69 K CB 2.616 34.964 32.500 -0.253 0.000 1.154 69 K HN 0.427 nan 8.250 nan 0.000 0.425 70 V N 3.644 123.644 119.914 0.143 0.000 2.384 70 V HA 0.302 4.421 4.120 -0.002 0.000 0.287 70 V C -0.707 175.515 176.094 0.214 0.000 1.020 70 V CA -0.848 61.579 62.300 0.211 0.000 0.850 70 V CB 0.810 32.758 31.823 0.209 0.000 0.987 70 V HN 0.604 nan 8.190 nan 0.000 0.436 71 F N 4.257 124.249 119.950 0.070 0.000 2.420 71 F HA 0.443 4.969 4.527 -0.001 0.000 0.352 71 F C 0.319 176.080 175.800 -0.066 0.000 1.108 71 F CA -0.604 57.388 58.000 -0.013 0.000 1.162 71 F CB 0.905 39.879 39.000 -0.043 0.000 1.118 71 F HN 0.550 nan 8.300 nan 0.000 0.510 72 D N 8.488 128.459 120.400 -0.716 0.000 2.316 72 D HA 0.244 4.883 4.640 -0.002 0.000 0.245 72 D C -1.981 173.626 176.300 -1.155 0.000 1.171 72 D CA -2.440 51.175 54.000 -0.642 0.000 0.856 72 D CB 1.632 42.230 40.800 -0.336 0.000 1.090 72 D HN 0.283 nan 8.370 nan 0.000 0.476 73 P HA 0.013 nan 4.420 nan 0.000 0.249 73 P C 0.089 177.243 177.300 -0.244 0.000 1.229 73 P CA -0.069 62.768 63.100 -0.439 0.000 0.788 73 P CB -0.150 31.425 31.700 -0.209 0.000 1.072 74 S N 0.037 115.589 115.700 -0.245 0.000 2.537 74 S HA 0.355 4.823 4.470 -0.002 0.000 0.286 74 S C 1.410 175.952 174.600 -0.096 0.000 1.299 74 S CA 0.565 58.689 58.200 -0.127 0.000 1.067 74 S CB -0.514 62.627 63.200 -0.098 0.000 0.864 74 S HN 0.373 nan 8.310 nan 0.000 0.494 75 G N 1.501 110.277 108.800 -0.040 0.000 2.179 75 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 75 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 75 G C -0.073 174.839 174.900 0.019 0.000 0.977 75 G CA 0.111 45.216 45.100 0.010 0.000 0.641 75 G HN 1.126 nan 8.290 nan 0.000 0.533 76 L N 3.373 124.583 121.223 -0.021 0.000 2.477 76 L HA 0.485 4.823 4.340 -0.002 0.000 0.272 76 L C -0.884 175.920 176.870 -0.110 0.000 1.157 76 L CA -1.513 53.289 54.840 -0.063 0.000 0.889 76 L CB 0.112 42.196 42.059 0.041 0.000 1.158 76 L HN 0.121 nan 8.230 nan 0.000 0.473 77 P HA 0.119 nan 4.420 nan 0.000 0.274 77 P C -0.534 176.892 177.300 0.211 0.000 1.237 77 P CA -0.544 62.463 63.100 -0.155 0.000 0.793 77 P CB 0.690 32.160 31.700 -0.384 0.000 0.977 78 L N 2.586 123.900 121.223 0.151 0.000 2.456 78 L HA 0.139 4.477 4.340 -0.002 0.000 0.272 78 L C -1.836 175.093 176.870 0.099 0.000 1.189 78 L CA -1.632 53.285 54.840 0.128 0.000 0.846 78 L CB -0.449 41.624 42.059 0.024 0.000 1.111 78 L HN 0.250 nan 8.230 nan 0.000 0.475 79 P HA -0.035 nan 4.420 nan 0.000 0.264 79 P C -0.299 176.722 177.300 -0.465 0.000 1.183 79 P CA 0.357 62.909 63.100 -0.913 0.000 0.763 79 P CB 0.321 31.465 31.700 -0.926 0.000 0.807 80 D N 1.030 121.158 120.400 -0.454 0.000 2.946 80 D HA -0.239 4.400 4.640 -0.002 0.000 0.202 80 D C 0.734 177.035 176.300 0.001 0.000 1.068 80 D CA 1.641 55.556 54.000 -0.142 0.000 1.011 80 D CB -1.481 39.229 40.800 -0.150 0.000 1.105 80 D HN 0.517 nan 8.370 nan 0.000 0.425 81 A N 0.202 123.054 122.820 0.053 0.000 2.259 81 A HA 0.537 4.855 4.320 -0.002 0.000 0.208 81 A C 0.901 178.558 177.584 0.122 0.000 1.201 81 A CA 1.363 53.444 52.037 0.074 0.000 0.824 81 A CB 0.301 19.334 19.000 0.054 0.000 0.838 81 A HN 0.793 nan 8.150 nan 0.000 0.485 82 A N -0.352 122.594 122.820 0.210 0.000 2.590 82 A HA 0.592 4.911 4.320 -0.002 0.000 0.296 82 A C -3.220 174.556 177.584 0.320 0.000 1.050 82 A CA -1.095 51.074 52.037 0.220 0.000 0.697 82 A CB 0.402 19.485 19.000 0.139 0.000 1.277 82 A HN 0.038 nan 8.150 nan 0.000 0.411 83 P HA 0.221 nan 4.420 nan 0.000 0.270 83 P C 1.330 178.756 177.300 0.211 0.000 1.223 83 P CA 0.440 63.655 63.100 0.192 0.000 0.785 83 P CB 0.464 32.233 31.700 0.116 0.000 0.923 84 V N -0.675 119.369 119.914 0.217 0.000 2.982 84 V HA -0.173 3.946 4.120 -0.002 0.000 0.265 84 V C 1.785 177.896 176.094 0.029 0.000 1.122 84 V CA 2.069 64.476 62.300 0.177 0.000 1.143 84 V CB -1.845 30.093 31.823 0.190 0.000 0.726 84 V HN 0.686 nan 8.190 nan 0.000 0.507 85 S N -1.129 114.592 115.700 0.036 0.000 2.517 85 S HA 0.058 4.526 4.470 -0.002 0.000 0.214 85 S C 0.973 175.561 174.600 -0.020 0.000 0.991 85 S CA 0.093 58.294 58.200 0.002 0.000 0.906 85 S CB -0.857 62.349 63.200 0.011 0.000 0.789 85 S HN 0.809 nan 8.310 nan 0.000 0.513 86 H N 3.877 122.880 119.070 -0.112 0.000 3.193 86 H HA 0.039 4.594 4.556 -0.002 0.000 0.306 86 H C -1.711 173.531 175.328 -0.144 0.000 0.960 86 H CA 0.085 56.053 56.048 -0.133 0.000 1.375 86 H CB 0.558 30.199 29.762 -0.202 0.000 1.321 86 H HN 0.074 nan 8.280 nan 0.000 0.578 87 P HA -0.222 nan 4.420 nan 0.000 0.216 87 P C 1.163 178.412 177.300 -0.086 0.000 1.153 87 P CA 1.596 64.564 63.100 -0.221 0.000 0.858 87 P CB 0.270 31.805 31.700 -0.276 0.000 0.789 88 K N -0.586 119.844 120.400 0.049 0.000 2.103 88 K HA -0.013 4.306 4.320 -0.002 0.000 0.204 88 K C 2.054 178.681 176.600 0.045 0.000 1.052 88 K CA 0.798 57.191 56.287 0.177 0.000 0.945 88 K CB -1.201 31.454 32.500 0.258 0.000 0.722 88 K HN 0.081 nan 8.250 nan 0.000 0.443 89 V N 1.914 121.753 119.914 -0.125 0.000 2.287 89 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 89 V C 2.465 178.437 176.094 -0.203 0.000 1.053 89 V CA 1.777 63.850 62.300 -0.378 0.000 1.027 89 V CB -0.564 30.825 31.823 -0.723 0.000 0.646 89 V HN 0.371 nan 8.190 nan 0.000 0.447 90 Q N -0.389 119.341 119.800 -0.116 0.000 2.084 90 Q HA -0.274 4.065 4.340 -0.002 0.000 0.202 90 Q C 2.398 178.359 176.000 -0.065 0.000 0.978 90 Q CA 1.950 57.709 55.803 -0.074 0.000 0.844 90 Q CB -0.238 28.467 28.738 -0.055 0.000 0.898 90 Q HN 0.757 nan 8.270 nan 0.000 0.426 91 E N 0.558 120.734 120.200 -0.039 0.000 2.058 91 E HA -0.243 4.105 4.350 -0.002 0.000 0.194 91 E C 1.975 178.520 176.600 -0.092 0.000 0.997 91 E CA 1.119 57.521 56.400 0.003 0.000 0.801 91 E CB -0.031 29.755 29.700 0.143 0.000 0.746 91 E HN 0.228 nan 8.360 nan 0.000 0.450 92 L N 1.132 122.182 121.223 -0.288 0.000 2.072 92 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 92 L C 2.314 178.999 176.870 -0.309 0.000 1.079 92 L CA 1.581 56.039 54.840 -0.636 0.000 0.752 92 L CB -0.320 41.125 42.059 -1.024 0.000 0.906 92 L HN -0.004 nan 8.230 nan 0.000 0.436 93 R N -0.500 119.895 120.500 -0.176 0.000 2.091 93 R HA -0.204 4.134 4.340 -0.002 0.000 0.238 93 R C 2.227 178.519 176.300 -0.013 0.000 1.136 93 R CA 1.681 57.744 56.100 -0.062 0.000 0.959 93 R CB -0.305 29.980 30.300 -0.024 0.000 0.856 93 R HN 0.414 nan 8.270 nan 0.000 0.437 94 E N 0.747 120.936 120.200 -0.018 0.000 2.072 94 E HA -0.049 4.299 4.350 -0.002 0.000 0.190 94 E C 1.915 178.567 176.600 0.088 0.000 0.982 94 E CA 0.643 57.064 56.400 0.035 0.000 0.803 94 E CB -0.007 29.700 29.700 0.012 0.000 0.755 94 E HN 0.180 nan 8.360 nan 0.000 0.453 95 L N -0.072 121.170 121.223 0.032 0.000 2.042 95 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 95 L C 2.549 179.564 176.870 0.242 0.000 1.076 95 L CA 1.365 56.275 54.840 0.116 0.000 0.749 95 L CB -0.486 41.585 42.059 0.020 0.000 0.893 95 L HN 0.196 nan 8.230 nan 0.000 0.432 96 S N 0.205 115.973 115.700 0.113 0.000 2.359 96 S HA -0.179 4.290 4.470 -0.002 0.000 0.224 96 S C 1.942 176.635 174.600 0.156 0.000 1.035 96 S CA 1.310 59.594 58.200 0.140 0.000 1.018 96 S CB -0.244 63.007 63.200 0.083 0.000 0.876 96 S HN 0.307 nan 8.310 nan 0.000 0.448 97 I N -0.118 120.532 120.570 0.133 0.000 2.335 97 I HA -0.202 3.967 4.170 -0.002 0.000 0.251 97 I C 2.172 178.387 176.117 0.163 0.000 1.129 97 I CA 1.558 62.932 61.300 0.122 0.000 1.402 97 I CB -0.372 37.686 38.000 0.097 0.000 1.069 97 I HN 0.563 nan 8.210 nan 0.000 0.424 98 W N 2.486 123.800 121.300 0.024 0.000 2.425 98 W HA -0.081 4.578 4.660 -0.002 0.000 0.277 98 W C 1.794 178.340 176.519 0.044 0.000 1.231 98 W CA 0.784 58.144 57.345 0.026 0.000 1.248 98 W CB -0.016 29.459 29.460 0.025 0.000 1.117 98 W HN 0.092 nan 8.180 nan 0.000 0.568 99 S N 0.463 116.203 115.700 0.068 0.000 2.592 99 S HA 0.162 4.630 4.470 -0.002 0.000 0.271 99 S C 0.530 175.016 174.600 -0.189 0.000 1.326 99 S CA -0.229 57.861 58.200 -0.184 0.000 1.024 99 S CB 1.649 64.928 63.200 0.132 0.000 0.921 99 S HN 0.420 nan 8.310 nan 0.000 0.527 100 E N 1.035 121.100 120.200 -0.224 0.000 2.389 100 E HA 0.287 4.636 4.350 -0.002 0.000 0.199 100 E C 0.809 177.388 176.600 -0.034 0.000 0.978 100 E CA 0.179 56.518 56.400 -0.102 0.000 0.912 100 E CB 0.559 30.203 29.700 -0.094 0.000 0.907 100 E HN 0.836 nan 8.360 nan 0.000 0.494 101 G N 0.114 108.900 108.800 -0.024 0.000 2.684 101 G HA2 0.514 4.472 3.960 -0.002 0.000 0.290 101 G HA3 0.514 4.472 3.960 -0.002 0.000 0.290 101 G C -1.584 173.345 174.900 0.050 0.000 1.425 101 G CA -0.604 44.501 45.100 0.007 0.000 0.822 101 G HN -0.091 nan 8.290 nan 0.000 0.482 102 Q N -0.901 118.913 119.800 0.023 0.000 2.379 102 Q HA 0.588 4.927 4.340 -0.002 0.000 0.278 102 Q C -1.446 174.551 176.000 -0.006 0.000 1.068 102 Q CA -0.916 54.935 55.803 0.080 0.000 0.816 102 Q CB 3.355 32.182 28.738 0.149 0.000 1.387 102 Q HN 0.377 nan 8.270 nan 0.000 0.413 103 V N 1.282 121.276 119.914 0.132 0.000 2.495 103 V HA 0.478 4.596 4.120 -0.002 0.000 0.298 103 V C -1.181 175.123 176.094 0.351 0.000 1.031 103 V CA -0.694 61.682 62.300 0.127 0.000 0.871 103 V CB 1.095 33.018 31.823 0.166 0.000 0.988 103 V HN 0.622 nan 8.190 nan 0.000 0.432 104 W N 3.568 124.933 121.300 0.109 0.000 2.475 104 W HA 0.701 5.359 4.660 -0.003 0.000 0.317 104 W C -0.701 175.891 176.519 0.123 0.000 1.046 104 W CA -1.255 56.159 57.345 0.115 0.000 1.215 104 W CB 1.515 31.031 29.460 0.094 0.000 1.335 104 W HN 0.246 nan 8.180 nan 0.000 0.471 105 V N 2.980 123.112 119.914 0.362 0.000 2.380 105 V HA 0.353 4.471 4.120 -0.002 0.000 0.286 105 V C -0.084 176.151 176.094 0.235 0.000 1.015 105 V CA -0.751 61.711 62.300 0.269 0.000 0.834 105 V CB 1.136 33.109 31.823 0.251 0.000 1.009 105 V HN 0.481 nan 8.190 nan 0.000 0.428 106 S N 6.470 122.285 115.700 0.192 0.000 2.482 106 S HA 0.739 5.207 4.470 -0.002 0.000 0.303 106 S C -2.677 171.991 174.600 0.113 0.000 1.091 106 S CA -1.665 56.621 58.200 0.144 0.000 1.057 106 S CB 2.100 65.375 63.200 0.126 0.000 1.031 106 S HN 0.466 nan 8.310 nan 0.000 0.485 107 P HA 0.141 nan 4.420 nan 0.000 0.270 107 P C -1.008 176.322 177.300 0.050 0.000 1.223 107 P CA -0.119 63.020 63.100 0.065 0.000 0.785 107 P CB 0.277 32.005 31.700 0.046 0.000 0.923 108 E N 1.501 121.721 120.200 0.033 0.000 2.089 108 E HA 0.260 4.608 4.350 -0.002 0.000 0.284 108 E C -0.498 176.102 176.600 -0.000 0.000 1.023 108 E CA -0.752 55.662 56.400 0.023 0.000 0.819 108 E CB 0.310 30.019 29.700 0.014 0.000 1.076 108 E HN 0.092 nan 8.360 nan 0.000 0.396 109 R N 3.507 123.999 120.500 -0.012 0.000 2.393 109 R HA 0.223 4.562 4.340 -0.002 0.000 0.315 109 R C -0.915 175.366 176.300 -0.032 0.000 0.952 109 R CA -0.344 55.701 56.100 -0.092 0.000 0.842 109 R CB 0.323 30.547 30.300 -0.126 0.000 1.163 109 R HN 0.658 nan 8.270 nan 0.000 0.450 110 H N 3.121 122.198 119.070 0.012 0.000 2.713 110 H HA -0.166 4.388 4.556 -0.002 0.000 0.311 110 H C 0.698 176.033 175.328 0.011 0.000 1.175 110 H CA 1.331 57.385 56.048 0.009 0.000 1.143 110 H CB -1.445 28.320 29.762 0.004 0.000 1.434 110 H HN 1.114 nan 8.280 nan 0.000 0.418 111 G N -1.361 107.501 108.800 0.104 0.000 2.249 111 G HA2 0.048 4.007 3.960 -0.002 0.000 0.273 111 G HA3 0.048 4.007 3.960 -0.002 0.000 0.273 111 G C 0.306 175.245 174.900 0.066 0.000 1.036 111 G CA 0.926 46.068 45.100 0.070 0.000 0.824 111 G HN 1.439 nan 8.290 nan 0.000 0.504 112 A N -0.660 122.199 122.820 0.065 0.000 2.610 112 A HA 0.893 5.212 4.320 -0.002 0.000 0.291 112 A C 0.206 177.822 177.584 0.052 0.000 1.086 112 A CA -0.058 52.014 52.037 0.058 0.000 0.677 112 A CB 0.710 19.744 19.000 0.056 0.000 1.278 112 A HN 1.801 nan 8.150 nan 0.000 0.414 113 M N 0.469 120.102 119.600 0.054 0.000 2.252 113 M HA 0.330 4.808 4.480 -0.002 0.000 0.321 113 M C 0.019 176.338 176.300 0.030 0.000 1.070 113 M CA 0.693 56.024 55.300 0.051 0.000 1.143 113 M CB -0.336 32.300 32.600 0.061 0.000 1.498 113 M HN 0.559 nan 8.290 nan 0.000 0.445 114 T N 2.323 116.892 114.554 0.023 0.000 2.828 114 T HA 0.295 4.644 4.350 -0.002 0.000 0.290 114 T C 1.380 176.078 174.700 -0.004 0.000 1.019 114 T CA 0.245 62.350 62.100 0.009 0.000 1.031 114 T CB 1.222 70.096 68.868 0.011 0.000 1.001 114 T HN 0.875 nan 8.240 nan 0.000 0.531 115 G N 0.721 109.518 108.800 -0.004 0.000 2.422 115 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.218 115 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.218 115 G C 1.515 176.403 174.900 -0.020 0.000 1.146 115 G CA 0.489 45.580 45.100 -0.014 0.000 0.769 115 G HN 0.719 nan 8.290 nan 0.000 0.547 116 I N -0.035 120.527 120.570 -0.013 0.000 2.163 116 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 116 I C 2.724 178.817 176.117 -0.040 0.000 1.085 116 I CA 1.450 62.741 61.300 -0.016 0.000 1.347 116 I CB -0.189 37.802 38.000 -0.014 0.000 1.044 116 I HN 0.193 nan 8.210 nan 0.000 0.408 117 M N 1.026 120.597 119.600 -0.048 0.000 2.080 117 M HA -0.242 4.236 4.480 -0.002 0.000 0.260 117 M C 2.138 178.346 176.300 -0.153 0.000 1.068 117 M CA 1.957 57.198 55.300 -0.099 0.000 1.109 117 M CB -0.320 32.250 32.600 -0.050 0.000 1.342 117 M HN -0.122 nan 8.290 nan 0.000 0.405 118 K N 0.009 120.347 120.400 -0.103 0.000 2.057 118 K HA 0.073 4.392 4.320 -0.002 0.000 0.206 118 K C 1.822 178.355 176.600 -0.111 0.000 1.050 118 K CA 1.752 57.969 56.287 -0.117 0.000 0.935 118 K CB -0.805 31.646 32.500 -0.081 0.000 0.715 118 K HN 0.387 nan 8.250 nan 0.000 0.439 119 A N 0.549 123.329 122.820 -0.067 0.000 1.940 119 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 119 A C 2.108 179.731 177.584 0.065 0.000 1.176 119 A CA 1.793 53.813 52.037 -0.029 0.000 0.631 119 A CB -0.546 18.471 19.000 0.030 0.000 0.814 119 A HN 0.517 nan 8.150 nan 0.000 0.446 120 Q N -1.024 118.793 119.800 0.029 0.000 2.050 120 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 120 Q C 2.099 178.075 176.000 -0.040 0.000 0.980 120 Q CA 1.671 57.492 55.803 0.030 0.000 0.840 120 Q CB -0.341 28.351 28.738 -0.076 0.000 0.898 120 Q HN 0.876 nan 8.270 nan 0.000 0.424 121 I N -0.314 120.148 120.570 -0.180 0.000 2.761 121 I HA -0.139 4.030 4.170 -0.002 0.000 0.261 121 I C 1.017 177.092 176.117 -0.070 0.000 1.198 121 I CA 1.149 62.340 61.300 -0.183 0.000 1.482 121 I CB 0.041 37.789 38.000 -0.421 0.000 1.100 121 I HN -0.046 nan 8.210 nan 0.000 0.445 122 D N 0.716 121.061 120.400 -0.092 0.000 2.182 122 D HA -0.216 4.423 4.640 -0.002 0.000 0.201 122 D C 1.528 177.748 176.300 -0.133 0.000 0.986 122 D CA 1.581 55.495 54.000 -0.144 0.000 0.847 122 D CB -0.393 40.258 40.800 -0.249 0.000 0.942 122 D HN 0.596 nan 8.370 nan 0.000 0.467 123 W N 0.418 121.671 121.300 -0.078 0.000 2.825 123 W HA 0.170 4.828 4.660 -0.003 0.000 0.243 123 W C 0.300 176.784 176.519 -0.058 0.000 1.293 123 W CA -0.188 57.117 57.345 -0.067 0.000 1.403 123 W CB 0.198 29.606 29.460 -0.086 0.000 1.134 123 W HN -0.162 nan 8.180 nan 0.000 0.666 124 I N 3.035 123.700 120.570 0.159 0.000 2.330 124 I HA 0.172 4.341 4.170 -0.002 0.000 0.286 124 I C -1.739 174.432 176.117 0.090 0.000 1.025 124 I CA -2.215 59.150 61.300 0.107 0.000 1.197 124 I CB 0.861 38.904 38.000 0.071 0.000 1.358 124 I HN -0.416 nan 8.210 nan 0.000 0.467 125 P HA 0.137 nan 4.420 nan 0.000 0.274 125 P C 0.795 178.141 177.300 0.077 0.000 1.237 125 P CA -0.378 62.767 63.100 0.075 0.000 0.793 125 P CB 1.582 33.327 31.700 0.074 0.000 0.977 126 L N -0.272 120.995 121.223 0.073 0.000 2.093 126 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 126 L C 1.387 178.292 176.870 0.057 0.000 1.085 126 L CA 1.603 56.485 54.840 0.071 0.000 0.755 126 L CB -0.194 41.904 42.059 0.066 0.000 0.904 126 L HN 0.473 nan 8.230 nan 0.000 0.435 127 S N -1.907 113.824 115.700 0.051 0.000 2.546 127 S HA 0.302 4.770 4.470 -0.002 0.000 0.274 127 S C -0.378 174.249 174.600 0.045 0.000 1.121 127 S CA -0.530 57.696 58.200 0.044 0.000 0.887 127 S CB 1.913 65.134 63.200 0.034 0.000 1.094 127 S HN 0.007 nan 8.310 nan 0.000 0.474 128 T N 3.064 117.644 114.554 0.043 0.000 3.390 128 T HA 0.573 4.922 4.350 -0.002 0.000 0.351 128 T C 0.937 175.658 174.700 0.035 0.000 1.759 128 T CA 0.946 63.072 62.100 0.043 0.000 1.561 128 T CB -0.886 68.011 68.868 0.049 0.000 1.011 128 T HN 1.663 nan 8.240 nan 0.000 0.689 129 G N 2.983 111.801 108.800 0.030 0.000 3.594 129 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.285 129 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.285 129 G C 1.189 176.102 174.900 0.022 0.000 1.551 129 G CA 0.875 45.990 45.100 0.024 0.000 1.061 129 G HN 1.612 nan 8.290 nan 0.000 0.624 130 S N 0.096 115.809 115.700 0.023 0.000 2.526 130 S HA 0.571 5.040 4.470 -0.002 0.000 0.220 130 S C 0.805 175.420 174.600 0.024 0.000 1.017 130 S CA 0.741 58.953 58.200 0.020 0.000 0.930 130 S CB 0.302 63.513 63.200 0.017 0.000 0.856 130 S HN 0.805 nan 8.310 nan 0.000 0.497 131 I N 2.897 123.484 120.570 0.029 0.000 2.472 131 I HA 0.384 4.553 4.170 -0.002 0.000 0.290 131 I C 0.469 176.609 176.117 0.038 0.000 1.016 131 I CA -0.375 60.945 61.300 0.033 0.000 1.348 131 I CB 0.688 38.711 38.000 0.037 0.000 1.417 131 I HN 0.011 nan 8.210 nan 0.000 0.521 132 R N 5.999 126.522 120.500 0.039 0.000 2.335 132 R HA 0.290 4.629 4.340 -0.002 0.000 0.302 132 R C -2.151 174.182 176.300 0.055 0.000 1.147 132 R CA -1.506 54.621 56.100 0.045 0.000 1.111 132 R CB 0.961 31.283 30.300 0.036 0.000 1.122 132 R HN 0.348 nan 8.270 nan 0.000 0.557 133 P HA -0.121 nan 4.420 nan 0.000 0.222 133 P C 1.141 178.496 177.300 0.091 0.000 1.147 133 P CA 1.362 64.508 63.100 0.077 0.000 0.790 133 P CB 0.458 32.205 31.700 0.079 0.000 0.780 134 T N -6.435 108.175 114.554 0.094 0.000 2.964 134 T HA 0.072 4.420 4.350 -0.002 0.000 0.250 134 T C 0.876 175.623 174.700 0.078 0.000 0.982 134 T CA -0.307 61.860 62.100 0.111 0.000 0.959 134 T CB -0.787 68.179 68.868 0.164 0.000 1.141 134 T HN -0.007 nan 8.240 nan 0.000 0.494 135 Q N 1.579 121.415 119.800 0.060 0.000 2.269 135 Q HA 0.318 4.657 4.340 -0.002 0.000 0.300 135 Q C 1.413 177.429 176.000 0.028 0.000 1.070 135 Q CA 1.361 57.186 55.803 0.038 0.000 0.957 135 Q CB -0.427 28.327 28.738 0.026 0.000 1.131 135 Q HN 0.727 nan 8.270 nan 0.000 0.377 136 G N 3.381 112.193 108.800 0.019 0.000 2.234 136 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.260 136 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.260 136 G C -0.208 174.705 174.900 0.022 0.000 0.987 136 G CA 0.389 45.499 45.100 0.016 0.000 0.625 136 G HN 0.597 nan 8.290 nan 0.000 0.532 137 K N 1.828 122.242 120.400 0.022 0.000 2.295 137 K HA 0.457 4.776 4.320 -0.002 0.000 0.270 137 K C 1.135 177.734 176.600 -0.003 0.000 1.011 137 K CA 0.389 56.686 56.287 0.016 0.000 0.953 137 K CB 0.546 33.062 32.500 0.027 0.000 0.956 137 K HN 0.402 nan 8.250 nan 0.000 0.477 138 T N -0.291 114.261 114.554 -0.002 0.000 2.868 138 T HA 0.401 4.750 4.350 -0.002 0.000 0.292 138 T C -0.367 174.267 174.700 -0.110 0.000 1.028 138 T CA -0.865 61.215 62.100 -0.032 0.000 1.059 138 T CB 0.659 69.537 68.868 0.016 0.000 0.991 138 T HN 0.339 nan 8.240 nan 0.000 0.531 139 L N 0.990 122.099 121.223 -0.190 0.000 2.493 139 L HA 0.738 5.077 4.340 -0.002 0.000 0.265 139 L C -0.989 175.708 176.870 -0.288 0.000 0.954 139 L CA -0.768 53.874 54.840 -0.329 0.000 0.844 139 L CB 1.676 43.419 42.059 -0.527 0.000 1.302 139 L HN 1.104 nan 8.230 nan 0.000 0.405 140 A N 4.507 127.177 122.820 -0.249 0.000 2.318 140 A HA 0.776 5.094 4.320 -0.002 0.000 0.324 140 A C -0.843 176.658 177.584 -0.138 0.000 1.170 140 A CA -0.236 51.704 52.037 -0.161 0.000 0.810 140 A CB 1.359 20.317 19.000 -0.071 0.000 1.198 140 A HN 1.290 nan 8.150 nan 0.000 0.484 141 V N 0.819 120.686 119.914 -0.079 0.000 2.547 141 V HA 0.902 5.021 4.120 -0.002 0.000 0.299 141 V C -0.379 175.770 176.094 0.092 0.000 1.040 141 V CA -0.748 61.570 62.300 0.030 0.000 0.913 141 V CB 0.993 32.847 31.823 0.052 0.000 0.992 141 V HN 0.865 nan 8.190 nan 0.000 0.449 142 M N 4.657 124.345 119.600 0.147 0.000 2.484 142 M HA 0.647 5.126 4.480 -0.002 0.000 0.289 142 M C -1.005 175.388 176.300 0.154 0.000 1.206 142 M CA -0.593 54.794 55.300 0.144 0.000 0.892 142 M CB 2.536 35.221 32.600 0.141 0.000 1.712 142 M HN 0.926 nan 8.290 nan 0.000 0.462 143 Q N 1.155 121.032 119.800 0.128 0.000 2.451 143 Q HA 0.887 5.226 4.340 -0.002 0.000 0.281 143 Q C -1.417 174.627 176.000 0.072 0.000 1.099 143 Q CA -1.079 54.786 55.803 0.104 0.000 0.806 143 Q CB 2.850 31.640 28.738 0.085 0.000 1.419 143 Q HN 0.695 nan 8.270 nan 0.000 0.427 144 V N -1.108 118.845 119.914 0.066 0.000 2.823 144 V HA 0.930 5.049 4.120 -0.002 0.000 0.312 144 V C -0.609 175.497 176.094 0.020 0.000 1.072 144 V CA -0.235 62.089 62.300 0.041 0.000 0.937 144 V CB 1.517 33.397 31.823 0.096 0.000 1.013 144 V HN 1.021 nan 8.190 nan 0.000 0.430 145 S N 1.565 117.255 115.700 -0.016 0.000 2.599 145 S HA 0.751 5.220 4.470 -0.002 0.000 0.287 145 S C 0.670 175.284 174.600 0.023 0.000 1.105 145 S CA -0.099 58.100 58.200 -0.002 0.000 0.899 145 S CB 1.542 64.723 63.200 -0.032 0.000 1.100 145 S HN 1.572 nan 8.310 nan 0.000 0.482 146 G N 0.016 108.856 108.800 0.066 0.000 2.712 146 G HA2 0.461 4.420 3.960 -0.002 0.000 0.212 146 G HA3 0.461 4.420 3.960 -0.002 0.000 0.212 146 G C 0.541 175.532 174.900 0.152 0.000 1.142 146 G CA 0.196 45.383 45.100 0.145 0.000 0.789 146 G HN 1.051 nan 8.290 nan 0.000 0.535 147 G N -0.255 108.584 108.800 0.066 0.000 2.795 147 G HA2 0.485 4.444 3.960 -0.002 0.000 0.267 147 G HA3 0.485 4.444 3.960 -0.002 0.000 0.267 147 G C -0.111 174.795 174.900 0.010 0.000 1.362 147 G CA -0.233 44.898 45.100 0.051 0.000 1.048 147 G HN 0.164 nan 8.290 nan 0.000 0.547 148 S N -0.796 114.908 115.700 0.007 0.000 2.596 148 S HA 0.153 4.622 4.470 -0.002 0.000 0.260 148 S C 0.533 175.104 174.600 -0.049 0.000 1.336 148 S CA -0.361 57.833 58.200 -0.011 0.000 0.993 148 S CB 0.862 64.067 63.200 0.008 0.000 0.923 148 S HN 0.666 nan 8.310 nan 0.000 0.567 149 Q N 0.797 120.558 119.800 -0.065 0.000 2.333 149 Q HA 0.163 4.501 4.340 -0.002 0.000 0.299 149 Q C -0.330 175.532 176.000 -0.230 0.000 1.067 149 Q CA 0.402 56.104 55.803 -0.167 0.000 0.943 149 Q CB 0.344 29.001 28.738 -0.136 0.000 1.233 149 Q HN 0.540 nan 8.270 nan 0.000 0.401 150 S N 2.200 117.660 115.700 -0.400 0.000 2.596 150 S HA 0.585 5.053 4.470 -0.002 0.000 0.270 150 S C -1.158 173.053 174.600 -0.648 0.000 1.155 150 S CA -0.746 57.247 58.200 -0.345 0.000 0.827 150 S CB 0.776 63.904 63.200 -0.121 0.000 1.130 150 S HN 0.611 nan 8.310 nan 0.000 0.467 151 F N 1.759 121.739 119.950 0.051 0.000 2.724 151 F HA 0.381 4.908 4.527 -0.000 0.000 0.310 151 F C 1.464 177.296 175.800 0.052 0.000 1.107 151 F CA -0.514 57.517 58.000 0.052 0.000 1.218 151 F CB -0.044 38.984 39.000 0.047 0.000 1.042 151 F HN 0.398 nan 8.300 nan 0.000 0.540 152 N N 1.416 120.202 118.700 0.143 0.000 2.069 152 N HA -0.186 4.552 4.740 -0.002 0.000 0.191 152 N C 2.171 177.747 175.510 0.111 0.000 1.031 152 N CA 1.672 54.792 53.050 0.117 0.000 0.852 152 N CB -0.448 38.086 38.487 0.078 0.000 1.018 152 N HN 0.301 nan 8.380 nan 0.000 0.423 153 A N 0.464 123.343 122.820 0.099 0.000 1.873 153 A HA -0.085 4.234 4.320 -0.002 0.000 0.215 153 A C 2.371 180.038 177.584 0.138 0.000 1.186 153 A CA 1.897 53.996 52.037 0.103 0.000 0.616 153 A CB -0.981 18.072 19.000 0.087 0.000 0.823 153 A HN 0.206 nan 8.150 nan 0.000 0.442 154 V N -1.235 118.775 119.914 0.161 0.000 2.515 154 V HA -0.260 3.858 4.120 -0.002 0.000 0.250 154 V C 1.709 177.897 176.094 0.157 0.000 1.058 154 V CA 2.249 64.654 62.300 0.177 0.000 1.064 154 V CB -1.498 30.449 31.823 0.207 0.000 0.675 154 V HN 0.576 nan 8.190 nan 0.000 0.461 155 N N 0.463 119.257 118.700 0.157 0.000 2.084 155 N HA -0.192 4.547 4.740 -0.002 0.000 0.190 155 N C 2.057 177.633 175.510 0.110 0.000 1.030 155 N CA 1.693 54.816 53.050 0.121 0.000 0.849 155 N CB -0.255 38.302 38.487 0.117 0.000 1.012 155 N HN 0.617 nan 8.380 nan 0.000 0.423 156 Q N 0.384 120.248 119.800 0.107 0.000 2.124 156 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 156 Q C 1.987 178.069 176.000 0.137 0.000 0.977 156 Q CA 1.126 56.983 55.803 0.090 0.000 0.850 156 Q CB -0.040 28.738 28.738 0.067 0.000 0.901 156 Q HN 0.462 nan 8.270 nan 0.000 0.429 157 M N -0.157 119.554 119.600 0.185 0.000 2.175 157 M HA -0.140 4.338 4.480 -0.002 0.000 0.264 157 M C 2.314 178.765 176.300 0.252 0.000 1.063 157 M CA 1.169 56.650 55.300 0.302 0.000 1.119 157 M CB -0.160 32.658 32.600 0.363 0.000 1.377 157 M HN 0.104 nan 8.290 nan 0.000 0.415 158 R N 0.948 121.538 120.500 0.151 0.000 2.081 158 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 158 R C 1.905 178.292 176.300 0.143 0.000 1.131 158 R CA 1.464 57.620 56.100 0.094 0.000 0.960 158 R CB -0.110 30.227 30.300 0.061 0.000 0.856 158 R HN 0.223 nan 8.270 nan 0.000 0.436 159 I N 1.366 122.040 120.570 0.173 0.000 2.226 159 I HA -0.281 3.887 4.170 -0.002 0.000 0.245 159 I C 2.458 178.787 176.117 0.354 0.000 1.100 159 I CA 1.119 62.572 61.300 0.254 0.000 1.374 159 I CB -1.271 36.823 38.000 0.157 0.000 1.057 159 I HN 0.366 nan 8.210 nan 0.000 0.413 160 L N 0.834 122.222 121.223 0.275 0.000 2.042 160 L HA -0.196 4.142 4.340 -0.002 0.000 0.210 160 L C 2.509 179.639 176.870 0.432 0.000 1.076 160 L CA 1.971 57.020 54.840 0.348 0.000 0.749 160 L CB -0.848 41.423 42.059 0.353 0.000 0.893 160 L HN 0.302 nan 8.230 nan 0.000 0.432 161 G N -0.434 108.551 108.800 0.308 0.000 2.469 161 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.219 161 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.219 161 G C 1.725 176.711 174.900 0.143 0.000 1.150 161 G CA 0.637 45.803 45.100 0.110 0.000 0.763 161 G HN 0.255 nan 8.290 nan 0.000 0.561 162 R N -0.064 120.548 120.500 0.186 0.000 2.081 162 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 162 R C 2.250 178.608 176.300 0.096 0.000 1.131 162 R CA 1.275 57.441 56.100 0.110 0.000 0.960 162 R CB -0.754 29.601 30.300 0.091 0.000 0.856 162 R HN 0.594 nan 8.270 nan 0.000 0.436 163 W N -0.148 121.195 121.300 0.072 0.000 2.465 163 W HA -0.088 4.570 4.660 -0.002 0.000 0.268 163 W C 1.316 177.884 176.519 0.081 0.000 1.242 163 W CA 0.346 57.732 57.345 0.069 0.000 1.248 163 W CB 0.107 29.606 29.460 0.066 0.000 1.118 163 W HN 0.071 nan 8.180 nan 0.000 0.587 164 M N 0.004 119.777 119.600 0.289 0.000 2.561 164 M HA 0.066 4.545 4.480 -0.002 0.000 0.238 164 M C 0.516 176.890 176.300 0.123 0.000 1.131 164 M CA 0.394 55.827 55.300 0.221 0.000 1.046 164 M CB -0.990 31.803 32.600 0.323 0.000 1.532 164 M HN 0.035 nan 8.290 nan 0.000 0.497 165 R N -0.422 120.118 120.500 0.066 0.000 3.651 165 R HA -0.167 4.171 4.340 -0.002 0.000 0.292 165 R C -0.451 175.857 176.300 0.014 0.000 1.161 165 R CA 0.550 56.657 56.100 0.010 0.000 0.787 165 R CB -2.264 28.036 30.300 -0.001 0.000 1.249 165 R HN 0.392 nan 8.270 nan 0.000 0.476 166 M N 0.362 119.973 119.600 0.018 0.000 2.444 166 M HA 0.379 4.858 4.480 -0.002 0.000 0.319 166 M C 0.699 176.979 176.300 -0.032 0.000 1.183 166 M CA -0.601 54.692 55.300 -0.012 0.000 1.032 166 M CB 1.172 33.742 32.600 -0.050 0.000 1.569 166 M HN -0.002 nan 8.290 nan 0.000 0.468 167 I N 1.835 122.387 120.570 -0.031 0.000 2.278 167 I HA 0.110 4.278 4.170 -0.002 0.000 0.296 167 I C -0.269 175.794 176.117 -0.090 0.000 1.121 167 I CA -0.135 61.152 61.300 -0.021 0.000 1.267 167 I CB 0.057 38.087 38.000 0.049 0.000 1.447 167 I HN 0.605 nan 8.210 nan 0.000 0.509 168 T N 7.378 121.863 114.554 -0.115 0.000 2.729 168 T HA 0.351 4.700 4.350 -0.002 0.000 0.296 168 T C 0.473 175.039 174.700 -0.223 0.000 0.928 168 T CA -0.460 61.533 62.100 -0.178 0.000 1.045 168 T CB 0.235 69.016 68.868 -0.144 0.000 0.902 168 T HN 0.431 nan 8.240 nan 0.000 0.500 169 I N 2.476 122.843 120.570 -0.339 0.000 2.836 169 I HA 0.236 4.405 4.170 -0.002 0.000 0.285 169 I C -1.342 174.570 176.117 -0.342 0.000 1.174 169 I CA -1.843 59.122 61.300 -0.557 0.000 1.405 169 I CB 0.498 38.044 38.000 -0.757 0.000 1.385 169 I HN 0.294 nan 8.210 nan 0.000 0.594 170 P HA -0.130 nan 4.420 nan 0.000 0.217 170 P C 0.255 177.480 177.300 -0.125 0.000 1.150 170 P CA 1.140 64.144 63.100 -0.159 0.000 0.832 170 P CB -0.139 31.501 31.700 -0.101 0.000 0.787 171 N N 0.803 119.419 118.700 -0.140 0.000 2.530 171 N HA 0.109 4.847 4.740 -0.002 0.000 0.277 171 N C -0.066 175.410 175.510 -0.057 0.000 1.168 171 N CA 0.060 53.064 53.050 -0.078 0.000 0.979 171 N CB 0.510 38.960 38.487 -0.062 0.000 1.141 171 N HN 0.187 nan 8.380 nan 0.000 0.459 172 Q N -0.782 119.016 119.800 -0.002 0.000 2.534 172 Q HA 0.499 4.838 4.340 -0.002 0.000 0.290 172 Q C -1.532 174.525 176.000 0.095 0.000 0.991 172 Q CA -1.082 54.745 55.803 0.041 0.000 0.783 172 Q CB 1.046 29.818 28.738 0.058 0.000 1.470 172 Q HN 0.362 nan 8.270 nan 0.000 0.406 173 S N 0.442 116.213 115.700 0.119 0.000 2.473 173 S HA 0.618 5.087 4.470 -0.002 0.000 0.307 173 S C -1.401 173.299 174.600 0.167 0.000 1.094 173 S CA -0.389 57.898 58.200 0.145 0.000 1.070 173 S CB 1.674 64.944 63.200 0.116 0.000 1.019 173 S HN 0.589 nan 8.310 nan 0.000 0.480 174 S N 4.140 119.949 115.700 0.183 0.000 2.774 174 S HA 0.453 4.922 4.470 -0.002 0.000 0.297 174 S C -1.092 173.528 174.600 0.032 0.000 1.143 174 S CA -0.561 57.685 58.200 0.077 0.000 1.090 174 S CB 0.923 64.090 63.200 -0.056 0.000 1.019 174 S HN 0.984 nan 8.310 nan 0.000 0.482 175 V N 5.883 125.759 119.914 -0.063 0.000 2.333 175 V HA 0.857 4.975 4.120 -0.002 0.000 0.274 175 V C 0.346 176.217 176.094 -0.373 0.000 1.028 175 V CA -0.250 61.850 62.300 -0.334 0.000 0.851 175 V CB 0.413 32.035 31.823 -0.335 0.000 1.000 175 V HN 1.043 nan 8.190 nan 0.000 0.456 176 A N 5.547 128.067 122.820 -0.500 0.000 2.322 176 A HA 0.567 4.885 4.320 -0.002 0.000 0.269 176 A C 0.696 178.075 177.584 -0.341 0.000 1.094 176 A CA -0.345 51.520 52.037 -0.288 0.000 0.807 176 A CB 0.078 19.005 19.000 -0.121 0.000 1.047 176 A HN 1.106 nan 8.150 nan 0.000 0.487 177 K N 0.047 120.327 120.400 -0.201 0.000 3.540 177 K HA -0.254 4.064 4.320 -0.002 0.000 0.274 177 K C 1.102 177.388 176.600 -0.523 0.000 0.890 177 K CA 0.335 56.457 56.287 -0.275 0.000 0.701 177 K CB -1.670 30.621 32.500 -0.349 0.000 1.523 177 K HN 0.930 nan 8.250 nan 0.000 0.450 178 A N 0.950 123.576 122.820 -0.323 0.000 2.024 178 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 178 A C 1.681 178.907 177.584 -0.597 0.000 1.164 178 A CA 1.663 53.488 52.037 -0.353 0.000 0.643 178 A CB -0.671 18.226 19.000 -0.172 0.000 0.806 178 A HN 0.663 nan 8.150 nan 0.000 0.451 179 F N -0.103 119.417 119.950 -0.717 0.000 2.202 179 F HA -0.176 4.352 4.527 0.002 0.000 0.301 179 F C 1.962 177.622 175.800 -0.234 0.000 1.082 179 F CA 1.587 59.178 58.000 -0.680 0.000 1.313 179 F CB -0.932 37.894 39.000 -0.290 0.000 1.024 179 F HN 0.243 nan 8.300 nan 0.000 0.495 180 Q N 0.136 119.328 119.800 -1.013 0.000 2.364 180 Q HA -0.095 4.244 4.340 -0.002 0.000 0.207 180 Q C 1.243 177.056 176.000 -0.312 0.000 0.970 180 Q CA 1.058 56.500 55.803 -0.602 0.000 0.888 180 Q CB -0.104 28.226 28.738 -0.680 0.000 0.951 180 Q HN 0.529 nan 8.270 nan 0.000 0.469 181 E N -0.804 119.217 120.200 -0.298 0.000 2.481 181 E HA 0.112 4.460 4.350 -0.002 0.000 0.198 181 E C -0.623 175.712 176.600 -0.442 0.000 1.027 181 E CA 0.181 56.391 56.400 -0.317 0.000 0.900 181 E CB 0.510 29.977 29.700 -0.388 0.000 0.993 181 E HN 0.130 nan 8.360 nan 0.000 0.482 182 F N 1.723 121.621 119.950 -0.087 0.000 2.540 182 F HA 0.182 4.706 4.527 -0.004 0.000 0.317 182 F C 0.530 176.357 175.800 0.045 0.000 1.104 182 F CA -1.443 56.575 58.000 0.031 0.000 0.913 182 F CB 1.385 40.493 39.000 0.180 0.000 1.170 182 F HN -0.211 nan 8.300 nan 0.000 0.450 183 D N 1.437 121.941 120.400 0.175 0.000 2.478 183 D HA 0.377 5.016 4.640 -0.002 0.000 0.269 183 D C 1.030 177.416 176.300 0.144 0.000 1.232 183 D CA -0.438 53.629 54.000 0.112 0.000 1.059 183 D CB 0.452 41.276 40.800 0.040 0.000 1.104 183 D HN 0.502 nan 8.370 nan 0.000 0.566 184 A N -0.260 122.617 122.820 0.094 0.000 2.070 184 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 184 A C 1.439 179.062 177.584 0.065 0.000 1.159 184 A CA 0.971 53.056 52.037 0.079 0.000 0.656 184 A CB -0.747 18.284 19.000 0.053 0.000 0.800 184 A HN 0.558 nan 8.150 nan 0.000 0.453 185 N N -0.741 117.997 118.700 0.063 0.000 2.398 185 N HA 0.124 4.863 4.740 -0.002 0.000 0.188 185 N C 1.149 176.700 175.510 0.068 0.000 1.122 185 N CA 0.965 54.044 53.050 0.048 0.000 0.866 185 N CB 0.321 38.827 38.487 0.032 0.000 0.970 185 N HN 0.634 nan 8.380 nan 0.000 0.462 186 G N 1.029 109.902 108.800 0.122 0.000 2.159 186 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.256 186 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.256 186 G C -0.028 175.048 174.900 0.294 0.000 0.977 186 G CA -0.223 44.978 45.100 0.169 0.000 0.652 186 G HN 0.152 nan 8.290 nan 0.000 0.531 187 R N -0.061 120.567 120.500 0.213 0.000 2.357 187 R HA 0.518 4.857 4.340 -0.002 0.000 0.296 187 R C 0.798 177.140 176.300 0.071 0.000 1.052 187 R CA -0.990 55.202 56.100 0.153 0.000 0.988 187 R CB 0.716 31.030 30.300 0.024 0.000 1.025 187 R HN 0.449 nan 8.270 nan 0.000 0.469 188 M N 2.596 122.130 119.600 -0.110 0.000 2.228 188 M HA 0.077 4.556 4.480 -0.002 0.000 0.351 188 M C -0.035 176.012 176.300 -0.422 0.000 1.233 188 M CA 0.486 55.424 55.300 -0.603 0.000 1.129 188 M CB 0.550 32.853 32.600 -0.495 0.000 1.604 188 M HN 0.239 nan 8.290 nan 0.000 0.457 189 K N 5.372 125.536 120.400 -0.393 0.000 2.202 189 K HA 0.357 4.676 4.320 -0.002 0.000 0.264 189 K C -2.353 174.091 176.600 -0.260 0.000 1.010 189 K CA -1.502 54.625 56.287 -0.268 0.000 0.940 189 K CB -0.044 32.345 32.500 -0.186 0.000 0.983 189 K HN 0.431 nan 8.250 nan 0.000 0.475 190 P HA -0.016 nan 4.420 nan 0.000 0.268 190 P C -0.776 176.491 177.300 -0.055 0.000 1.205 190 P CA 0.026 63.025 63.100 -0.168 0.000 0.771 190 P CB 0.907 32.522 31.700 -0.143 0.000 0.858 191 S N -0.104 115.611 115.700 0.025 0.000 2.688 191 S HA 0.178 4.646 4.470 -0.002 0.000 0.266 191 S C 0.982 175.597 174.600 0.025 0.000 1.061 191 S CA 0.026 58.240 58.200 0.023 0.000 0.844 191 S CB -0.168 63.076 63.200 0.073 0.000 1.103 191 S HN 0.351 nan 8.310 nan 0.000 0.471 192 S N 0.080 115.724 115.700 -0.092 0.000 2.399 192 S HA -0.098 4.371 4.470 -0.002 0.000 0.231 192 S C 1.478 175.997 174.600 -0.137 0.000 1.022 192 S CA 1.297 59.409 58.200 -0.147 0.000 0.983 192 S CB -1.133 61.919 63.200 -0.246 0.000 0.803 192 S HN 0.714 nan 8.310 nan 0.000 0.480 193 Y N 0.424 120.732 120.300 0.013 0.000 2.145 193 Y HA -0.035 4.514 4.550 -0.001 0.000 0.286 193 Y C 2.515 178.426 175.900 0.018 0.000 1.145 193 Y CA 1.101 59.207 58.100 0.010 0.000 1.148 193 Y CB -1.142 37.309 38.460 -0.014 0.000 0.981 193 Y HN 0.351 nan 8.280 nan 0.000 0.507 194 Y N 1.250 121.605 120.300 0.091 0.000 2.145 194 Y HA -0.239 4.310 4.550 -0.002 0.000 0.286 194 Y C 1.951 177.867 175.900 0.028 0.000 1.145 194 Y CA 1.798 59.912 58.100 0.023 0.000 1.148 194 Y CB -0.451 37.986 38.460 -0.038 0.000 0.981 194 Y HN 0.081 nan 8.280 nan 0.000 0.507 195 D N -0.180 120.262 120.400 0.071 0.000 2.123 195 D HA -0.199 4.440 4.640 -0.002 0.000 0.196 195 D C 2.196 178.466 176.300 -0.051 0.000 0.992 195 D CA 1.465 55.467 54.000 0.005 0.000 0.833 195 D CB -0.346 40.476 40.800 0.036 0.000 0.954 195 D HN 0.208 nan 8.370 nan 0.000 0.455 196 R N 0.956 121.441 120.500 -0.025 0.000 2.091 196 R HA -0.103 4.236 4.340 -0.002 0.000 0.238 196 R C 2.045 178.326 176.300 -0.032 0.000 1.136 196 R CA 1.022 57.117 56.100 -0.007 0.000 0.959 196 R CB -0.798 29.527 30.300 0.042 0.000 0.856 196 R HN 0.049 nan 8.270 nan 0.000 0.437 197 V N -0.121 119.741 119.914 -0.088 0.000 2.287 197 V HA -0.270 3.848 4.120 -0.002 0.000 0.248 197 V C 2.377 178.393 176.094 -0.130 0.000 1.053 197 V CA 1.971 64.198 62.300 -0.122 0.000 1.027 197 V CB -0.547 31.149 31.823 -0.212 0.000 0.646 197 V HN 0.217 nan 8.190 nan 0.000 0.447 198 V N 0.246 120.019 119.914 -0.235 0.000 2.287 198 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 198 V C 2.314 178.459 176.094 0.084 0.000 1.053 198 V CA 2.387 64.660 62.300 -0.046 0.000 1.027 198 V CB -0.818 30.973 31.823 -0.053 0.000 0.646 198 V HN 0.545 nan 8.190 nan 0.000 0.447 199 D N 0.002 120.412 120.400 0.017 0.000 2.104 199 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 199 D C 2.150 178.454 176.300 0.006 0.000 0.994 199 D CA 1.430 55.437 54.000 0.011 0.000 0.830 199 D CB -0.490 40.310 40.800 -0.001 0.000 0.959 199 D HN 0.315 nan 8.370 nan 0.000 0.452 200 V N 0.908 120.828 119.914 0.010 0.000 2.343 200 V HA -0.250 3.868 4.120 -0.002 0.000 0.247 200 V C 2.403 178.514 176.094 0.028 0.000 1.051 200 V CA 1.242 63.544 62.300 0.003 0.000 1.036 200 V CB -0.318 31.512 31.823 0.011 0.000 0.654 200 V HN 0.212 nan 8.190 nan 0.000 0.451 201 M N -0.485 119.173 119.600 0.097 0.000 2.099 201 M HA -0.143 4.336 4.480 -0.002 0.000 0.262 201 M C 2.182 178.566 176.300 0.140 0.000 1.067 201 M CA 1.633 57.048 55.300 0.191 0.000 1.124 201 M CB -1.284 31.506 32.600 0.318 0.000 1.353 201 M HN 0.500 nan 8.290 nan 0.000 0.410 202 E N 0.522 120.716 120.200 -0.009 0.000 2.049 202 E HA -0.267 4.082 4.350 -0.002 0.000 0.198 202 E C 1.986 178.475 176.600 -0.185 0.000 1.007 202 E CA 1.812 57.941 56.400 -0.452 0.000 0.809 202 E CB -0.047 29.424 29.700 -0.382 0.000 0.749 202 E HN 0.577 nan 8.360 nan 0.000 0.450 203 E N -0.045 120.121 120.200 -0.057 0.000 2.077 203 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 203 E C 2.262 178.918 176.600 0.094 0.000 0.989 203 E CA 0.987 57.411 56.400 0.042 0.000 0.800 203 E CB -0.116 29.579 29.700 -0.009 0.000 0.746 203 E HN 0.257 nan 8.360 nan 0.000 0.452 204 L N 0.470 121.700 121.223 0.013 0.000 2.042 204 L HA -0.161 4.177 4.340 -0.002 0.000 0.210 204 L C 2.226 179.146 176.870 0.083 0.000 1.076 204 L CA 1.388 56.243 54.840 0.025 0.000 0.749 204 L CB -0.431 41.637 42.059 0.015 0.000 0.893 204 L HN 0.053 nan 8.230 nan 0.000 0.432 205 V N -0.439 119.508 119.914 0.055 0.000 2.343 205 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 205 V C 2.576 178.678 176.094 0.014 0.000 1.051 205 V CA 2.051 64.371 62.300 0.033 0.000 1.036 205 V CB -0.680 31.154 31.823 0.019 0.000 0.654 205 V HN 0.447 nan 8.190 nan 0.000 0.451 206 K N -0.573 119.837 120.400 0.017 0.000 2.026 206 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 206 K C 2.072 178.691 176.600 0.031 0.000 1.048 206 K CA 1.845 58.130 56.287 -0.004 0.000 0.929 206 K CB -0.370 32.130 32.500 -0.001 0.000 0.713 206 K HN 0.379 nan 8.250 nan 0.000 0.439 207 F N 1.044 120.967 119.950 -0.046 0.000 2.171 207 F HA -0.214 4.312 4.527 -0.002 0.000 0.300 207 F C 2.533 178.323 175.800 -0.018 0.000 1.090 207 F CA 1.245 59.229 58.000 -0.027 0.000 1.293 207 F CB -0.283 38.699 39.000 -0.030 0.000 1.013 207 F HN 0.054 nan 8.300 nan 0.000 0.486 208 T N 0.489 115.134 114.554 0.152 0.000 2.777 208 T HA -0.124 4.224 4.350 -0.002 0.000 0.266 208 T C 2.106 176.824 174.700 0.030 0.000 1.040 208 T CA 1.043 63.187 62.100 0.074 0.000 1.141 208 T CB -0.492 68.403 68.868 0.044 0.000 0.868 208 T HN 0.158 nan 8.240 nan 0.000 0.444 209 L N 0.479 121.696 121.223 -0.011 0.000 2.079 209 L HA -0.064 4.275 4.340 -0.002 0.000 0.210 209 L C 2.437 179.347 176.870 0.067 0.000 1.081 209 L CA 0.794 55.599 54.840 -0.059 0.000 0.752 209 L CB -0.557 41.385 42.059 -0.196 0.000 0.896 209 L HN 0.214 nan 8.230 nan 0.000 0.433 210 L N -0.352 120.897 121.223 0.042 0.000 2.141 210 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 210 L C 2.389 179.303 176.870 0.073 0.000 1.094 210 L CA 2.354 57.236 54.840 0.069 0.000 0.763 210 L CB -0.463 41.533 42.059 -0.104 0.000 0.908 210 L HN 0.431 nan 8.230 nan 0.000 0.437 211 T N -4.037 110.552 114.554 0.059 0.000 2.969 211 T HA 0.035 4.384 4.350 -0.002 0.000 0.250 211 T C 1.891 176.628 174.700 0.062 0.000 1.021 211 T CA 0.192 62.325 62.100 0.055 0.000 1.003 211 T CB -0.331 68.574 68.868 0.062 0.000 1.040 211 T HN 0.467 nan 8.240 nan 0.000 0.492 212 R N 1.914 122.453 120.500 0.065 0.000 2.105 212 R HA -0.104 4.234 4.340 -0.002 0.000 0.239 212 R C 1.197 177.536 176.300 0.065 0.000 1.135 212 R CA 1.980 58.114 56.100 0.056 0.000 0.967 212 R CB -0.721 29.605 30.300 0.043 0.000 0.861 212 R HN 0.276 nan 8.270 nan 0.000 0.442 213 D N 1.180 121.625 120.400 0.075 0.000 2.183 213 D HA -0.058 4.581 4.640 -0.002 0.000 0.205 213 D C 1.757 178.083 176.300 0.043 0.000 0.962 213 D CA 1.394 55.429 54.000 0.058 0.000 0.849 213 D CB -0.072 40.757 40.800 0.048 0.000 0.978 213 D HN 0.538 nan 8.370 nan 0.000 0.488 214 C N -0.276 119.052 119.300 0.047 0.000 2.693 214 C HA 0.401 4.860 4.460 -0.002 0.000 0.286 214 C C 2.511 177.565 174.990 0.107 0.000 1.277 214 C CA -0.679 58.387 59.018 0.080 0.000 1.705 214 C CB -0.726 27.061 27.740 0.079 0.000 1.879 214 C HN 0.021 nan 8.230 nan 0.000 0.607 215 S N 1.951 117.693 115.700 0.070 0.000 2.359 215 S HA -0.134 4.334 4.470 -0.002 0.000 0.224 215 S C 2.303 176.931 174.600 0.047 0.000 1.035 215 S CA 2.042 60.272 58.200 0.051 0.000 1.018 215 S CB -0.437 62.787 63.200 0.040 0.000 0.876 215 S HN 0.920 nan 8.310 nan 0.000 0.448 216 A N -0.079 122.778 122.820 0.062 0.000 1.940 216 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 216 A C 2.028 179.661 177.584 0.082 0.000 1.176 216 A CA 1.851 53.923 52.037 0.058 0.000 0.631 216 A CB -1.093 17.942 19.000 0.060 0.000 0.814 216 A HN 0.766 nan 8.150 nan 0.000 0.446 217 Y N 0.511 120.807 120.300 -0.006 0.000 2.163 217 Y HA -0.111 4.437 4.550 -0.002 0.000 0.288 217 Y C 1.932 177.828 175.900 -0.007 0.000 1.136 217 Y CA 1.680 59.774 58.100 -0.010 0.000 1.147 217 Y CB -0.399 38.051 38.460 -0.018 0.000 0.987 217 Y HN 0.205 nan 8.280 nan 0.000 0.509 218 L N -1.006 120.147 121.223 -0.116 0.000 2.131 218 L HA -0.211 4.127 4.340 -0.002 0.000 0.210 218 L C 1.869 178.638 176.870 -0.168 0.000 1.092 218 L CA 1.837 56.564 54.840 -0.189 0.000 0.759 218 L CB -0.666 41.365 42.059 -0.048 0.000 0.903 218 L HN 0.170 nan 8.230 nan 0.000 0.435 219 T N -1.899 112.593 114.554 -0.104 0.000 3.122 219 T HA 0.002 4.351 4.350 -0.002 0.000 0.250 219 T C 0.198 174.852 174.700 -0.076 0.000 1.067 219 T CA -0.134 61.925 62.100 -0.068 0.000 0.966 219 T CB -0.202 68.649 68.868 -0.028 0.000 1.002 219 T HN 0.077 nan 8.240 nan 0.000 0.542 220 D N 2.495 122.820 120.400 -0.125 0.000 2.393 220 D HA 0.124 4.762 4.640 -0.002 0.000 0.232 220 D C -0.097 176.137 176.300 -0.109 0.000 1.192 220 D CA -0.239 53.698 54.000 -0.105 0.000 0.882 220 D CB 0.359 41.092 40.800 -0.111 0.000 1.038 220 D HN 0.252 nan 8.370 nan 0.000 0.499 221 R N 3.333 123.801 120.500 -0.054 0.000 2.514 221 R HA 0.159 4.498 4.340 -0.002 0.000 0.301 221 R C 0.721 177.034 176.300 0.021 0.000 0.962 221 R CA -0.848 55.241 56.100 -0.017 0.000 0.882 221 R CB 1.324 31.615 30.300 -0.015 0.000 1.143 221 R HN 0.455 nan 8.270 nan 0.000 0.452 222 Y N 2.915 123.182 120.300 -0.056 0.000 2.030 222 Y HA -0.391 4.157 4.550 -0.002 0.000 0.272 222 Y C 2.414 178.295 175.900 -0.030 0.000 1.185 222 Y CA 2.630 60.706 58.100 -0.039 0.000 1.120 222 Y CB -0.224 38.213 38.460 -0.039 0.000 0.955 222 Y HN 0.749 nan 8.280 nan 0.000 0.495 223 S N -0.467 115.219 115.700 -0.024 0.000 2.387 223 S HA -0.287 4.182 4.470 -0.002 0.000 0.230 223 S C 1.753 176.263 174.600 -0.150 0.000 1.035 223 S CA 1.755 59.878 58.200 -0.127 0.000 1.014 223 S CB -0.709 62.504 63.200 0.021 0.000 0.836 223 S HN 0.755 nan 8.310 nan 0.000 0.466 224 E N 1.224 121.367 120.200 -0.095 0.000 2.112 224 E HA -0.059 4.289 4.350 -0.002 0.000 0.190 224 E C 2.432 178.976 176.600 -0.094 0.000 0.979 224 E CA 1.049 57.403 56.400 -0.077 0.000 0.814 224 E CB -0.100 29.571 29.700 -0.047 0.000 0.762 224 E HN 0.778 nan 8.360 nan 0.000 0.460 225 R N 0.925 121.355 120.500 -0.117 0.000 2.297 225 R HA 0.078 4.416 4.340 -0.002 0.000 0.197 225 R C 1.841 178.040 176.300 -0.168 0.000 0.943 225 R CA 0.561 56.595 56.100 -0.110 0.000 1.038 225 R CB 0.056 30.315 30.300 -0.069 0.000 0.957 225 R HN -0.067 nan 8.270 nan 0.000 0.484 226 K N 1.377 121.606 120.400 -0.286 0.000 2.076 226 K HA -0.076 4.243 4.320 -0.002 0.000 0.204 226 K C 0.769 177.261 176.600 -0.180 0.000 1.051 226 K CA 0.797 56.890 56.287 -0.324 0.000 0.949 226 K CB 0.090 32.241 32.500 -0.581 0.000 0.726 226 K HN 0.273 nan 8.250 nan 0.000 0.443 227 E N 0.000 120.112 120.200 -0.147 0.000 2.725 227 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 227 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 227 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440