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 3hr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQHLVLIGFM GSGKSSLAQE LGLALKLEVL DTDMIISERV GLSVREIFEE DATA SEQUENCE LGEDNFRMFE KNLIDELKTL KTPHVISTGG GIVMHENLKG LGTTFYLKMD DATA SEQUENCE FETLIKRXXX XXXXXXXXLN NLTQAKELFE KRQALYEKNA SFIIDARGGL DATA SEQUENCE NNSLKQVLQF IA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 Q N 1.100 120.892 119.800 -0.014 0.000 2.259 2 Q HA 0.314 4.641 4.340 -0.022 0.000 0.249 2 Q C -0.244 175.772 176.000 0.026 0.000 0.914 2 Q CA -0.076 55.698 55.803 -0.048 0.000 0.904 2 Q CB 1.090 29.840 28.738 0.021 0.000 1.213 2 Q HN 0.250 nan 8.270 nan 0.000 0.428 3 H N 1.675 120.819 119.070 0.122 0.000 2.948 3 H HA 0.072 4.617 4.556 -0.019 0.000 0.351 3 H C -0.079 175.361 175.328 0.186 0.000 1.079 3 H CA 0.418 56.555 56.048 0.148 0.000 1.407 3 H CB 0.300 30.139 29.762 0.128 0.000 1.373 3 H HN 0.339 nan 8.280 nan 0.000 0.605 4 L N 3.023 124.454 121.223 0.346 0.000 2.276 4 L HA 0.274 4.601 4.340 -0.022 0.000 0.286 4 L C -0.236 176.830 176.870 0.328 0.000 1.024 4 L CA -0.683 54.386 54.840 0.381 0.000 0.826 4 L CB 1.080 43.289 42.059 0.251 0.000 1.211 4 L HN 0.157 nan 8.230 nan 0.000 0.422 5 V N 5.147 125.295 119.914 0.391 0.000 2.384 5 V HA 0.399 4.506 4.120 -0.022 0.000 0.287 5 V C 0.162 176.459 176.094 0.337 0.000 1.020 5 V CA -0.455 62.011 62.300 0.278 0.000 0.850 5 V CB 1.828 33.780 31.823 0.214 0.000 0.987 5 V HN 0.526 nan 8.190 nan 0.000 0.436 6 L N 6.832 128.199 121.223 0.240 0.000 2.275 6 L HA 0.675 5.002 4.340 -0.022 0.000 0.288 6 L C -0.120 176.858 176.870 0.181 0.000 1.046 6 L CA -0.314 54.662 54.840 0.228 0.000 0.805 6 L CB 1.120 43.261 42.059 0.136 0.000 1.193 6 L HN 0.651 nan 8.230 nan 0.000 0.426 7 I N -0.273 120.414 120.570 0.195 0.000 2.957 7 I HA 1.076 5.233 4.170 -0.022 0.000 0.310 7 I C 0.101 176.215 176.117 -0.006 0.000 1.063 7 I CA -0.573 60.803 61.300 0.126 0.000 1.033 7 I CB 2.420 40.538 38.000 0.196 0.000 1.230 7 I HN 0.653 nan 8.210 nan 0.000 0.447 8 G N 1.965 110.506 108.800 -0.431 0.000 2.369 8 G HA2 0.185 4.132 3.960 -0.022 0.000 0.293 8 G HA3 0.185 4.132 3.960 -0.022 0.000 0.293 8 G C -1.356 173.140 174.900 -0.673 0.000 1.301 8 G CA -1.102 43.495 45.100 -0.838 0.000 0.913 8 G HN 0.632 nan 8.290 nan 0.000 0.540 9 F N 0.809 120.625 119.950 -0.223 0.000 2.496 9 F HA 0.475 4.989 4.527 -0.022 0.000 0.344 9 F C 1.558 177.410 175.800 0.086 0.000 1.155 9 F CA 0.076 58.136 58.000 0.099 0.000 1.302 9 F CB 0.899 40.057 39.000 0.262 0.000 1.159 9 F HN 0.522 nan 8.300 nan 0.000 0.595 10 M N 2.441 122.224 119.600 0.305 0.000 2.261 10 M HA 0.239 4.705 4.480 -0.022 0.000 0.350 10 M C 1.000 177.414 176.300 0.189 0.000 1.343 10 M CA 1.481 56.899 55.300 0.196 0.000 1.003 10 M CB -0.200 32.491 32.600 0.150 0.000 1.848 10 M HN 0.913 nan 8.290 nan 0.000 0.456 11 G N 2.177 111.054 108.800 0.128 0.000 2.157 11 G HA2 -0.268 3.679 3.960 -0.022 0.000 0.239 11 G HA3 -0.268 3.679 3.960 -0.022 0.000 0.239 11 G C 0.523 175.477 174.900 0.089 0.000 0.982 11 G CA 0.576 45.734 45.100 0.096 0.000 0.650 11 G HN 0.991 nan 8.290 nan 0.000 0.527 12 S N -0.591 115.174 115.700 0.108 0.000 2.528 12 S HA 0.441 4.897 4.470 -0.022 0.000 0.219 12 S C 1.971 176.594 174.600 0.039 0.000 0.985 12 S CA 1.268 59.517 58.200 0.081 0.000 0.914 12 S CB 0.454 63.721 63.200 0.113 0.000 0.776 12 S HN 2.325 nan 8.310 nan 0.000 0.526 13 G N 1.365 110.189 108.800 0.041 0.000 2.135 13 G HA2 -0.208 3.739 3.960 -0.022 0.000 0.183 13 G HA3 -0.208 3.739 3.960 -0.022 0.000 0.183 13 G C 0.572 175.487 174.900 0.024 0.000 1.004 13 G CA 0.191 45.305 45.100 0.024 0.000 0.677 13 G HN 0.476 nan 8.290 nan 0.000 0.512 14 K N 0.314 120.737 120.400 0.039 0.000 2.026 14 K HA -0.006 4.301 4.320 -0.022 0.000 0.208 14 K C 2.691 179.313 176.600 0.036 0.000 1.048 14 K CA 1.536 57.849 56.287 0.043 0.000 0.929 14 K CB -0.265 32.272 32.500 0.062 0.000 0.713 14 K HN 0.295 nan 8.250 nan 0.000 0.439 15 S N 0.589 116.313 115.700 0.040 0.000 2.356 15 S HA -0.141 4.316 4.470 -0.022 0.000 0.223 15 S C 2.023 176.636 174.600 0.020 0.000 1.032 15 S CA 1.722 59.942 58.200 0.034 0.000 1.005 15 S CB -0.184 63.039 63.200 0.038 0.000 0.867 15 S HN 0.221 nan 8.310 nan 0.000 0.449 16 S N 1.408 117.117 115.700 0.015 0.000 2.368 16 S HA -0.058 4.399 4.470 -0.022 0.000 0.225 16 S C 1.721 176.318 174.600 -0.005 0.000 1.030 16 S CA 1.264 59.467 58.200 0.005 0.000 0.999 16 S CB -0.536 62.666 63.200 0.003 0.000 0.844 16 S HN 0.469 nan 8.310 nan 0.000 0.459 17 L N 1.915 123.133 121.223 -0.008 0.000 2.093 17 L HA 0.101 4.427 4.340 -0.022 0.000 0.208 17 L C 2.331 179.183 176.870 -0.030 0.000 1.085 17 L CA 1.660 56.484 54.840 -0.026 0.000 0.755 17 L CB -1.063 40.977 42.059 -0.032 0.000 0.904 17 L HN 0.234 nan 8.230 nan 0.000 0.435 18 A N -1.192 121.622 122.820 -0.010 0.000 1.902 18 A HA -0.213 4.094 4.320 -0.022 0.000 0.217 18 A C 2.176 179.756 177.584 -0.005 0.000 1.181 18 A CA 1.569 53.604 52.037 -0.003 0.000 0.623 18 A CB -0.514 18.499 19.000 0.022 0.000 0.818 18 A HN 0.558 nan 8.150 nan 0.000 0.443 19 Q N -0.356 119.442 119.800 -0.002 0.000 2.079 19 Q HA -0.138 4.189 4.340 -0.022 0.000 0.200 19 Q C 1.979 177.971 176.000 -0.013 0.000 0.974 19 Q CA 1.356 57.157 55.803 -0.003 0.000 0.840 19 Q CB -0.406 28.333 28.738 0.001 0.000 0.898 19 Q HN 0.650 nan 8.270 nan 0.000 0.430 20 E N 0.594 120.781 120.200 -0.021 0.000 2.077 20 E HA -0.110 4.227 4.350 -0.022 0.000 0.193 20 E C 2.238 178.814 176.600 -0.039 0.000 0.989 20 E CA 0.550 56.932 56.400 -0.029 0.000 0.800 20 E CB -0.202 29.478 29.700 -0.034 0.000 0.746 20 E HN 0.324 nan 8.360 nan 0.000 0.452 21 L N 0.063 121.256 121.223 -0.049 0.000 2.046 21 L HA -0.119 4.208 4.340 -0.022 0.000 0.208 21 L C 2.447 179.293 176.870 -0.040 0.000 1.077 21 L CA 1.318 56.121 54.840 -0.060 0.000 0.747 21 L CB -0.588 41.420 42.059 -0.086 0.000 0.896 21 L HN 0.196 nan 8.230 nan 0.000 0.432 22 G N -0.320 108.464 108.800 -0.026 0.000 2.402 22 G HA2 -0.199 3.748 3.960 -0.022 0.000 0.216 22 G HA3 -0.199 3.748 3.960 -0.022 0.000 0.216 22 G C 1.609 176.495 174.900 -0.022 0.000 1.162 22 G CA 0.401 45.489 45.100 -0.019 0.000 0.777 22 G HN 0.212 nan 8.290 nan 0.000 0.539 23 L N 0.621 121.831 121.223 -0.021 0.000 2.017 23 L HA -0.095 4.232 4.340 -0.022 0.000 0.208 23 L C 3.416 180.271 176.870 -0.024 0.000 1.073 23 L CA 1.166 55.993 54.840 -0.021 0.000 0.745 23 L CB -0.411 41.636 42.059 -0.019 0.000 0.894 23 L HN 0.319 nan 8.230 nan 0.000 0.432 24 A N -0.277 122.525 122.820 -0.030 0.000 1.930 24 A HA -0.106 4.201 4.320 -0.022 0.000 0.217 24 A C 2.058 179.624 177.584 -0.028 0.000 1.175 24 A CA 1.340 53.358 52.037 -0.032 0.000 0.627 24 A CB -0.453 18.522 19.000 -0.041 0.000 0.815 24 A HN 0.425 nan 8.150 nan 0.000 0.443 25 L N -1.633 119.573 121.223 -0.028 0.000 2.607 25 L HA 0.126 4.453 4.340 -0.022 0.000 0.228 25 L C -0.007 176.849 176.870 -0.023 0.000 1.123 25 L CA -0.039 54.787 54.840 -0.023 0.000 0.890 25 L CB -0.035 42.012 42.059 -0.020 0.000 1.103 25 L HN 0.301 nan 8.230 nan 0.000 0.468 26 K N 1.018 121.403 120.400 -0.025 0.000 3.148 26 K HA -0.178 4.129 4.320 -0.022 0.000 0.267 26 K C -0.614 175.962 176.600 -0.040 0.000 0.996 26 K CA 0.519 56.789 56.287 -0.027 0.000 0.737 26 K CB -1.881 30.605 32.500 -0.023 0.000 1.308 26 K HN 0.301 nan 8.250 nan 0.000 0.470 27 L N -0.113 121.083 121.223 -0.045 0.000 2.323 27 L HA 0.385 4.712 4.340 -0.022 0.000 0.265 27 L C 0.549 177.371 176.870 -0.080 0.000 1.012 27 L CA -1.056 53.737 54.840 -0.078 0.000 0.820 27 L CB 1.803 43.825 42.059 -0.061 0.000 1.334 27 L HN 0.160 nan 8.230 nan 0.000 0.427 28 E N 0.659 120.767 120.200 -0.153 0.000 2.366 28 E HA 0.366 4.703 4.350 -0.022 0.000 0.266 28 E C -1.464 175.146 176.600 0.016 0.000 1.051 28 E CA -0.480 55.873 56.400 -0.079 0.000 0.884 28 E CB 1.437 31.063 29.700 -0.123 0.000 1.006 28 E HN 0.281 nan 8.360 nan 0.000 0.417 29 V N 5.634 125.582 119.914 0.058 0.000 2.495 29 V HA 0.410 4.517 4.120 -0.022 0.000 0.298 29 V C -0.145 175.997 176.094 0.080 0.000 1.031 29 V CA -0.680 61.660 62.300 0.067 0.000 0.871 29 V CB 1.330 33.174 31.823 0.036 0.000 0.988 29 V HN 0.598 nan 8.190 nan 0.000 0.432 30 L N 3.228 124.493 121.223 0.070 0.000 2.354 30 L HA 0.684 5.011 4.340 -0.022 0.000 0.264 30 L C -1.139 175.748 176.870 0.029 0.000 1.008 30 L CA -0.584 54.277 54.840 0.035 0.000 0.819 30 L CB 2.459 44.507 42.059 -0.020 0.000 1.339 30 L HN 0.649 nan 8.230 nan 0.000 0.420 31 D N -0.829 119.587 120.400 0.027 0.000 2.593 31 D HA 0.249 4.876 4.640 -0.022 0.000 0.251 31 D C 0.871 177.198 176.300 0.045 0.000 1.140 31 D CA -0.313 53.714 54.000 0.044 0.000 0.855 31 D CB 1.733 42.566 40.800 0.054 0.000 1.267 31 D HN 0.646 nan 8.370 nan 0.000 0.532 32 T N 0.666 115.254 114.554 0.056 0.000 2.777 32 T HA -0.159 4.178 4.350 -0.022 0.000 0.266 32 T C 1.254 176.016 174.700 0.103 0.000 1.040 32 T CA 0.960 63.091 62.100 0.052 0.000 1.141 32 T CB -0.123 68.776 68.868 0.052 0.000 0.868 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 D N 0.969 121.469 120.400 0.168 0.000 2.117 33 D HA -0.044 4.583 4.640 -0.022 0.000 0.197 33 D C 1.968 178.366 176.300 0.164 0.000 0.987 33 D CA 1.222 55.367 54.000 0.242 0.000 0.829 33 D CB -0.428 40.512 40.800 0.233 0.000 0.961 33 D HN 0.403 nan 8.370 nan 0.000 0.460 34 M N 0.305 119.967 119.600 0.104 0.000 2.086 34 M HA -0.092 4.375 4.480 -0.022 0.000 0.261 34 M C 1.874 178.200 176.300 0.043 0.000 1.067 34 M CA 1.410 56.751 55.300 0.068 0.000 1.116 34 M CB -0.429 32.201 32.600 0.050 0.000 1.348 34 M HN -0.047 nan 8.290 nan 0.000 0.407 35 I N -0.257 120.328 120.570 0.025 0.000 2.179 35 I HA -0.307 3.850 4.170 -0.022 0.000 0.242 35 I C 2.303 178.402 176.117 -0.031 0.000 1.088 35 I CA 1.485 62.778 61.300 -0.012 0.000 1.357 35 I CB -0.546 37.434 38.000 -0.032 0.000 1.051 35 I HN 0.330 nan 8.210 nan 0.000 0.409 36 I N -0.080 120.483 120.570 -0.013 0.000 2.163 36 I HA -0.346 3.811 4.170 -0.022 0.000 0.243 36 I C 2.793 178.884 176.117 -0.043 0.000 1.085 36 I CA 1.725 62.990 61.300 -0.057 0.000 1.347 36 I CB -0.441 37.550 38.000 -0.015 0.000 1.044 36 I HN 0.226 nan 8.210 nan 0.000 0.408 37 S N 0.210 115.948 115.700 0.063 0.000 2.382 37 S HA -0.188 4.269 4.470 -0.022 0.000 0.228 37 S C 2.015 176.616 174.600 0.002 0.000 1.027 37 S CA 1.326 59.563 58.200 0.062 0.000 0.991 37 S CB -0.195 63.069 63.200 0.106 0.000 0.823 37 S HN 0.327 nan 8.310 nan 0.000 0.469 38 E N 1.179 121.374 120.200 -0.008 0.000 2.072 38 E HA -0.052 4.285 4.350 -0.022 0.000 0.191 38 E C 2.376 178.944 176.600 -0.054 0.000 0.985 38 E CA 0.923 57.310 56.400 -0.021 0.000 0.801 38 E CB -0.294 29.397 29.700 -0.015 0.000 0.750 38 E HN 0.568 nan 8.360 nan 0.000 0.452 39 R N 0.105 120.550 120.500 -0.091 0.000 2.073 39 R HA -0.008 4.319 4.340 -0.022 0.000 0.229 39 R C 2.467 178.665 176.300 -0.170 0.000 1.120 39 R CA 0.950 56.972 56.100 -0.130 0.000 0.967 39 R CB -0.235 29.963 30.300 -0.171 0.000 0.862 39 R HN 0.002 nan 8.270 nan 0.000 0.436 40 V N -0.316 119.459 119.914 -0.231 0.000 2.548 40 V HA 0.001 4.108 4.120 -0.022 0.000 0.249 40 V C 1.465 177.492 176.094 -0.112 0.000 1.055 40 V CA 1.636 63.776 62.300 -0.266 0.000 1.065 40 V CB -0.251 31.322 31.823 -0.416 0.000 0.681 40 V HN 0.755 nan 8.190 nan 0.000 0.462 41 G N -0.098 108.663 108.800 -0.065 0.000 2.141 41 G HA2 -0.213 3.734 3.960 -0.022 0.000 0.242 41 G HA3 -0.213 3.734 3.960 -0.022 0.000 0.242 41 G C -0.136 174.766 174.900 0.005 0.000 0.982 41 G CA 0.239 45.325 45.100 -0.024 0.000 0.662 41 G HN 0.426 nan 8.290 nan 0.000 0.527 42 L N 0.946 122.182 121.223 0.020 0.000 2.354 42 L HA 0.706 5.033 4.340 -0.022 0.000 0.264 42 L C 1.141 178.058 176.870 0.079 0.000 1.008 42 L CA -0.617 54.256 54.840 0.055 0.000 0.819 42 L CB 2.025 44.132 42.059 0.080 0.000 1.339 42 L HN 0.354 nan 8.230 nan 0.000 0.420 43 S N 0.288 116.037 115.700 0.082 0.000 2.589 43 S HA 0.155 4.612 4.470 -0.022 0.000 0.265 43 S C 1.119 175.805 174.600 0.144 0.000 1.342 43 S CA -0.736 57.521 58.200 0.096 0.000 1.005 43 S CB 1.276 64.519 63.200 0.072 0.000 0.909 43 S HN 0.344 nan 8.310 nan 0.000 0.555 44 V N 1.879 121.888 119.914 0.159 0.000 2.332 44 V HA -0.190 3.917 4.120 -0.022 0.000 0.248 44 V C 2.917 179.132 176.094 0.202 0.000 1.055 44 V CA 2.404 64.823 62.300 0.198 0.000 1.038 44 V CB -1.157 30.749 31.823 0.137 0.000 0.651 44 V HN 0.956 nan 8.190 nan 0.000 0.450 45 R N -0.023 120.540 120.500 0.106 0.000 2.091 45 R HA -0.217 4.110 4.340 -0.022 0.000 0.238 45 R C 2.312 178.695 176.300 0.137 0.000 1.136 45 R CA 2.110 58.258 56.100 0.080 0.000 0.959 45 R CB -0.212 30.102 30.300 0.023 0.000 0.856 45 R HN 0.635 nan 8.270 nan 0.000 0.437 46 E N 0.161 120.433 120.200 0.120 0.000 2.110 46 E HA -0.182 4.155 4.350 -0.022 0.000 0.193 46 E C 2.049 178.733 176.600 0.140 0.000 0.988 46 E CA 1.458 57.925 56.400 0.111 0.000 0.804 46 E CB -0.098 29.655 29.700 0.088 0.000 0.745 46 E HN 0.416 nan 8.360 nan 0.000 0.458 47 I N 0.279 120.958 120.570 0.182 0.000 2.163 47 I HA -0.278 3.879 4.170 -0.022 0.000 0.243 47 I C 1.988 178.169 176.117 0.107 0.000 1.085 47 I CA 1.186 62.602 61.300 0.193 0.000 1.347 47 I CB -0.286 37.909 38.000 0.326 0.000 1.044 47 I HN 0.055 nan 8.210 nan 0.000 0.408 48 F N 1.033 120.995 119.950 0.019 0.000 2.134 48 F HA -0.209 4.305 4.527 -0.023 0.000 0.299 48 F C 2.695 178.496 175.800 0.002 0.000 1.097 48 F CA 1.432 59.419 58.000 -0.022 0.000 1.264 48 F CB -0.375 38.561 39.000 -0.105 0.000 1.001 48 F HN 0.026 nan 8.300 nan 0.000 0.479 49 E N 0.147 120.458 120.200 0.184 0.000 2.047 49 E HA -0.153 4.184 4.350 -0.022 0.000 0.191 49 E C 2.117 178.763 176.600 0.077 0.000 0.987 49 E CA 1.295 57.759 56.400 0.107 0.000 0.799 49 E CB -0.202 29.548 29.700 0.083 0.000 0.752 49 E HN 0.451 nan 8.360 nan 0.000 0.449 50 E N -0.230 120.017 120.200 0.078 0.000 2.166 50 E HA 0.074 4.411 4.350 -0.022 0.000 0.192 50 E C 2.230 178.861 176.600 0.052 0.000 0.967 50 E CA 0.332 56.769 56.400 0.061 0.000 0.840 50 E CB 0.202 29.942 29.700 0.066 0.000 0.795 50 E HN 0.241 nan 8.360 nan 0.000 0.470 51 L N -0.523 120.732 121.223 0.055 0.000 2.609 51 L HA 0.337 4.664 4.340 -0.022 0.000 0.230 51 L C 0.831 177.683 176.870 -0.030 0.000 1.087 51 L CA 0.241 55.099 54.840 0.029 0.000 0.874 51 L CB 0.332 42.439 42.059 0.080 0.000 1.114 51 L HN 0.076 nan 8.230 nan 0.000 0.488 52 G N 1.477 110.255 108.800 -0.036 0.000 2.692 52 G HA2 -0.185 3.761 3.960 -0.022 0.000 0.686 52 G HA3 -0.185 3.761 3.960 -0.022 0.000 0.686 52 G C 0.647 175.436 174.900 -0.185 0.000 1.243 52 G CA -0.032 45.032 45.100 -0.060 0.000 0.782 52 G HN 0.277 nan 8.290 nan 0.000 0.625 53 E N 0.498 120.618 120.200 -0.133 0.000 2.130 53 E HA -0.199 4.138 4.350 -0.022 0.000 0.196 53 E C 1.355 177.855 176.600 -0.167 0.000 0.998 53 E CA 1.979 58.257 56.400 -0.204 0.000 0.806 53 E CB -0.230 29.531 29.700 0.102 0.000 0.738 53 E HN 0.531 nan 8.360 nan 0.000 0.459 54 D N 1.019 121.341 120.400 -0.130 0.000 2.144 54 D HA -0.103 4.524 4.640 -0.022 0.000 0.199 54 D C 1.739 177.896 176.300 -0.238 0.000 0.984 54 D CA 0.854 54.773 54.000 -0.136 0.000 0.834 54 D CB -0.319 40.419 40.800 -0.103 0.000 0.955 54 D HN 0.194 nan 8.370 nan 0.000 0.465 55 N N -0.017 118.491 118.700 -0.321 0.000 2.142 55 N HA -0.118 4.608 4.740 -0.022 0.000 0.186 55 N C 1.729 176.653 175.510 -0.977 0.000 1.023 55 N CA 0.291 52.977 53.050 -0.607 0.000 0.852 55 N CB -0.532 37.665 38.487 -0.483 0.000 0.998 55 N HN 0.191 nan 8.380 nan 0.000 0.424 56 F N 2.557 122.062 119.950 -0.742 0.000 2.126 56 F HA -0.165 4.346 4.527 -0.026 0.000 0.299 56 F C 2.252 177.868 175.800 -0.306 0.000 1.096 56 F CA 1.350 59.023 58.000 -0.544 0.000 1.255 56 F CB 0.173 38.704 39.000 -0.781 0.000 0.997 56 F HN -0.081 nan 8.300 nan 0.000 0.479 57 R N 0.055 120.451 120.500 -0.174 0.000 2.092 57 R HA -0.176 4.151 4.340 -0.022 0.000 0.231 57 R C 2.305 178.569 176.300 -0.061 0.000 1.119 57 R CA 1.606 57.700 56.100 -0.010 0.000 0.970 57 R CB -1.202 29.107 30.300 0.015 0.000 0.864 57 R HN 0.449 nan 8.270 nan 0.000 0.440 58 M N -0.053 119.402 119.600 -0.241 0.000 2.086 58 M HA -0.149 4.317 4.480 -0.022 0.000 0.261 58 M C 1.736 177.934 176.300 -0.170 0.000 1.067 58 M CA 1.821 56.992 55.300 -0.215 0.000 1.116 58 M CB -0.197 32.230 32.600 -0.288 0.000 1.348 58 M HN 0.022 nan 8.290 nan 0.000 0.407 59 F N 0.175 119.991 119.950 -0.223 0.000 2.134 59 F HA -0.225 4.306 4.527 0.007 0.000 0.299 59 F C 2.492 178.099 175.800 -0.323 0.000 1.097 59 F CA 1.302 59.143 58.000 -0.265 0.000 1.264 59 F CB -0.534 38.266 39.000 -0.332 0.000 1.001 59 F HN 0.303 nan 8.300 nan 0.000 0.479 60 E N 1.111 121.154 120.200 -0.261 0.000 2.051 60 E HA -0.261 4.076 4.350 -0.022 0.000 0.192 60 E C 2.278 178.644 176.600 -0.390 0.000 0.991 60 E CA 1.204 57.413 56.400 -0.318 0.000 0.799 60 E CB -0.091 29.442 29.700 -0.278 0.000 0.748 60 E HN 0.266 nan 8.360 nan 0.000 0.449 61 K N 0.313 120.469 120.400 -0.406 0.000 2.032 61 K HA -0.197 4.110 4.320 -0.022 0.000 0.209 61 K C 1.814 178.296 176.600 -0.197 0.000 1.048 61 K CA 1.655 57.708 56.287 -0.390 0.000 0.927 61 K CB -0.070 32.365 32.500 -0.108 0.000 0.712 61 K HN 0.070 nan 8.250 nan 0.000 0.441 62 N N 1.337 119.966 118.700 -0.117 0.000 2.120 62 N HA -0.185 4.542 4.740 -0.022 0.000 0.188 62 N C 1.768 177.231 175.510 -0.079 0.000 1.024 62 N CA 0.979 53.989 53.050 -0.067 0.000 0.852 62 N CB -0.449 38.028 38.487 -0.017 0.000 1.003 62 N HN 0.171 nan 8.380 nan 0.000 0.424 63 L N 1.306 122.469 121.223 -0.100 0.000 2.083 63 L HA -0.001 4.325 4.340 -0.022 0.000 0.209 63 L C 1.932 178.738 176.870 -0.107 0.000 1.083 63 L CA 1.184 55.963 54.840 -0.102 0.000 0.752 63 L CB -0.500 41.494 42.059 -0.109 0.000 0.899 63 L HN 0.106 nan 8.230 nan 0.000 0.433 64 I N -0.536 119.952 120.570 -0.137 0.000 2.179 64 I HA -0.289 3.868 4.170 -0.022 0.000 0.242 64 I C 2.059 178.137 176.117 -0.065 0.000 1.088 64 I CA 1.376 62.610 61.300 -0.110 0.000 1.357 64 I CB -0.551 37.356 38.000 -0.155 0.000 1.051 64 I HN 0.262 nan 8.210 nan 0.000 0.409 65 D N 0.503 120.862 120.400 -0.069 0.000 2.123 65 D HA -0.234 4.393 4.640 -0.022 0.000 0.196 65 D C 2.018 178.302 176.300 -0.027 0.000 0.992 65 D CA 1.257 55.233 54.000 -0.038 0.000 0.833 65 D CB -0.224 40.553 40.800 -0.039 0.000 0.954 65 D HN 0.422 nan 8.370 nan 0.000 0.455 66 E N 0.296 120.471 120.200 -0.042 0.000 2.051 66 E HA -0.130 4.207 4.350 -0.022 0.000 0.192 66 E C 2.285 178.863 176.600 -0.037 0.000 0.991 66 E CA 0.543 56.919 56.400 -0.039 0.000 0.799 66 E CB -0.071 29.597 29.700 -0.054 0.000 0.748 66 E HN 0.219 nan 8.360 nan 0.000 0.449 67 L N 0.549 121.736 121.223 -0.059 0.000 2.201 67 L HA -0.139 4.188 4.340 -0.022 0.000 0.212 67 L C 2.494 179.414 176.870 0.084 0.000 1.105 67 L CA 0.959 55.748 54.840 -0.084 0.000 0.775 67 L CB -0.265 41.680 42.059 -0.189 0.000 0.913 67 L HN 0.054 nan 8.230 nan 0.000 0.440 68 K N -0.233 120.219 120.400 0.087 0.000 2.280 68 K HA -0.139 4.168 4.320 -0.022 0.000 0.202 68 K C 1.990 178.644 176.600 0.090 0.000 1.047 68 K CA 1.741 58.101 56.287 0.121 0.000 0.942 68 K CB -0.186 32.346 32.500 0.054 0.000 0.739 68 K HN 0.456 nan 8.250 nan 0.000 0.457 69 T N -1.136 113.454 114.554 0.061 0.000 3.113 69 T HA 0.080 4.417 4.350 -0.022 0.000 0.256 69 T C 0.688 175.424 174.700 0.061 0.000 1.131 69 T CA 0.001 62.126 62.100 0.041 0.000 1.074 69 T CB -0.154 68.725 68.868 0.018 0.000 0.944 69 T HN -0.036 nan 8.240 nan 0.000 0.516 70 L N 1.717 123.007 121.223 0.112 0.000 2.278 70 L HA 0.395 4.722 4.340 -0.022 0.000 0.287 70 L C 1.410 178.381 176.870 0.168 0.000 1.072 70 L CA -0.543 54.384 54.840 0.145 0.000 0.819 70 L CB 1.007 43.138 42.059 0.120 0.000 1.176 70 L HN 0.067 nan 8.230 nan 0.000 0.435 71 K N 1.028 121.492 120.400 0.106 0.000 2.167 71 K HA 0.023 4.329 4.320 -0.022 0.000 0.203 71 K C 0.480 177.119 176.600 0.064 0.000 1.052 71 K CA 0.505 56.820 56.287 0.046 0.000 0.956 71 K CB 0.151 32.669 32.500 0.031 0.000 0.735 71 K HN 0.572 nan 8.250 nan 0.000 0.451 72 T N 4.556 119.198 114.554 0.147 0.000 2.853 72 T HA 0.060 4.396 4.350 -0.022 0.000 0.298 72 T C -2.437 172.415 174.700 0.254 0.000 0.978 72 T CA -1.070 61.116 62.100 0.143 0.000 1.152 72 T CB 0.875 69.817 68.868 0.123 0.000 0.914 72 T HN 0.085 nan 8.240 nan 0.000 0.539 73 P HA 0.217 nan 4.420 nan 0.000 0.271 73 P C -0.760 176.683 177.300 0.239 0.000 1.220 73 P CA -0.216 63.033 63.100 0.248 0.000 0.768 73 P CB 0.509 32.274 31.700 0.109 0.000 0.848 74 H N -0.082 119.213 119.070 0.375 0.000 2.670 74 H HA 0.422 4.965 4.556 -0.022 0.000 0.361 74 H C -0.222 175.171 175.328 0.110 0.000 1.169 74 H CA -0.918 55.207 56.048 0.129 0.000 1.198 74 H CB 1.410 31.142 29.762 -0.049 0.000 1.700 74 H HN 0.038 nan 8.280 nan 0.000 0.542 75 V N 3.478 123.489 119.914 0.161 0.000 2.509 75 V HA 0.269 4.376 4.120 -0.022 0.000 0.284 75 V C 0.055 176.208 176.094 0.097 0.000 1.047 75 V CA -0.280 62.090 62.300 0.115 0.000 0.952 75 V CB 0.640 32.497 31.823 0.056 0.000 0.988 75 V HN 0.539 nan 8.190 nan 0.000 0.469 76 I N 4.194 124.819 120.570 0.091 0.000 2.468 76 I HA 0.329 4.486 4.170 -0.022 0.000 0.284 76 I C 0.149 176.313 176.117 0.079 0.000 1.038 76 I CA -0.243 61.091 61.300 0.057 0.000 1.083 76 I CB 2.097 40.106 38.000 0.014 0.000 1.223 76 I HN 0.681 nan 8.210 nan 0.000 0.443 77 S N 3.541 119.282 115.700 0.069 0.000 2.586 77 S HA 0.769 5.226 4.470 -0.022 0.000 0.274 77 S C 0.013 174.667 174.600 0.090 0.000 1.281 77 S CA -0.505 57.743 58.200 0.081 0.000 1.035 77 S CB 1.608 64.850 63.200 0.069 0.000 0.962 77 S HN 0.683 nan 8.310 nan 0.000 0.512 78 T N -1.275 113.345 114.554 0.110 0.000 2.901 78 T HA 0.775 5.112 4.350 -0.022 0.000 0.293 78 T C 0.329 175.123 174.700 0.157 0.000 1.084 78 T CA -0.640 61.541 62.100 0.134 0.000 1.008 78 T CB 1.069 70.023 68.868 0.144 0.000 1.170 78 T HN 0.923 nan 8.240 nan 0.000 0.509 79 G N -0.541 108.383 108.800 0.205 0.000 2.562 79 G HA2 0.466 4.413 3.960 -0.022 0.000 0.275 79 G HA3 0.466 4.413 3.960 -0.022 0.000 0.275 79 G C 1.125 176.151 174.900 0.209 0.000 1.196 79 G CA -0.421 44.806 45.100 0.213 0.000 0.908 79 G HN 1.097 nan 8.290 nan 0.000 0.524 80 G N -0.327 108.579 108.800 0.177 0.000 2.442 80 G HA2 0.012 3.959 3.960 -0.022 0.000 0.219 80 G HA3 0.012 3.959 3.960 -0.022 0.000 0.219 80 G C 1.446 176.471 174.900 0.209 0.000 1.141 80 G CA 1.302 46.520 45.100 0.197 0.000 0.763 80 G HN 0.995 nan 8.290 nan 0.000 0.554 81 G N -0.089 108.816 108.800 0.175 0.000 3.042 81 G HA2 0.169 4.116 3.960 -0.022 0.000 0.212 81 G HA3 0.169 4.116 3.960 -0.022 0.000 0.212 81 G C 1.403 176.391 174.900 0.147 0.000 1.166 81 G CA -0.046 45.126 45.100 0.121 0.000 0.767 81 G HN 0.406 nan 8.290 nan 0.000 0.546 82 I N 1.548 122.261 120.570 0.237 0.000 2.423 82 I HA -0.197 3.960 4.170 -0.022 0.000 0.254 82 I C 2.649 178.898 176.117 0.219 0.000 1.151 82 I CA 1.111 62.593 61.300 0.304 0.000 1.421 82 I CB 0.289 38.453 38.000 0.273 0.000 1.079 82 I HN 0.141 nan 8.210 nan 0.000 0.431 83 V N -0.961 119.003 119.914 0.085 0.000 3.026 83 V HA -0.236 3.871 4.120 -0.022 0.000 0.265 83 V C 2.118 178.157 176.094 -0.092 0.000 1.121 83 V CA 1.540 63.824 62.300 -0.026 0.000 1.142 83 V CB -1.347 30.350 31.823 -0.211 0.000 0.730 83 V HN 0.614 nan 8.190 nan 0.000 0.503 84 M N -0.993 118.527 119.600 -0.132 0.000 2.557 84 M HA 0.178 4.645 4.480 -0.022 0.000 0.259 84 M C 0.975 177.143 176.300 -0.219 0.000 1.086 84 M CA 1.085 56.264 55.300 -0.201 0.000 1.096 84 M CB -0.923 31.535 32.600 -0.237 0.000 1.424 84 M HN 0.271 nan 8.290 nan 0.000 0.488 85 H N 1.904 120.963 119.070 -0.018 0.000 2.646 85 H HA 0.084 4.627 4.556 -0.021 0.000 0.325 85 H C 0.650 175.964 175.328 -0.023 0.000 1.075 85 H CA 0.267 56.305 56.048 -0.017 0.000 1.421 85 H CB 1.141 30.899 29.762 -0.007 0.000 1.461 85 H HN 0.437 nan 8.280 nan 0.000 0.525 86 E N 3.166 123.418 120.200 0.088 0.000 2.153 86 E HA -0.188 4.149 4.350 -0.022 0.000 0.194 86 E C 1.211 177.839 176.600 0.045 0.000 0.988 86 E CA 1.429 57.853 56.400 0.040 0.000 0.811 86 E CB 0.075 29.787 29.700 0.019 0.000 0.746 86 E HN 0.809 nan 8.360 nan 0.000 0.466 87 N N 0.052 118.791 118.700 0.065 0.000 2.461 87 N HA -0.070 4.657 4.740 -0.022 0.000 0.188 87 N C 1.940 177.465 175.510 0.025 0.000 1.134 87 N CA -0.145 52.921 53.050 0.027 0.000 0.878 87 N CB 0.027 38.514 38.487 -0.000 0.000 0.972 87 N HN 0.182 nan 8.380 nan 0.000 0.456 88 L N 0.767 122.023 121.223 0.056 0.000 1.976 88 L HA -0.021 4.306 4.340 -0.022 0.000 0.209 88 L C 0.514 177.408 176.870 0.040 0.000 1.071 88 L CA 1.308 56.182 54.840 0.057 0.000 0.746 88 L CB -0.213 41.900 42.059 0.091 0.000 0.890 88 L HN 0.220 nan 8.230 nan 0.000 0.432 89 K N -0.497 119.916 120.400 0.022 0.000 2.379 89 K HA 0.247 4.554 4.320 -0.022 0.000 0.284 89 K C 0.532 177.135 176.600 0.005 0.000 1.044 89 K CA 0.569 56.857 56.287 0.002 0.000 0.974 89 K CB 0.793 33.280 32.500 -0.022 0.000 0.962 89 K HN 0.483 nan 8.250 nan 0.000 0.474 90 G N 1.968 110.773 108.800 0.008 0.000 2.699 90 G HA2 -0.236 3.710 3.960 -0.022 0.000 0.198 90 G HA3 -0.236 3.710 3.960 -0.022 0.000 0.198 90 G C 0.506 175.425 174.900 0.032 0.000 1.033 90 G CA -0.103 45.004 45.100 0.011 0.000 0.728 90 G HN 0.506 nan 8.290 nan 0.000 0.484 91 L N 1.740 122.995 121.223 0.054 0.000 2.093 91 L HA 0.558 4.885 4.340 -0.022 0.000 0.208 91 L C 1.385 178.351 176.870 0.160 0.000 1.085 91 L CA 3.226 58.131 54.840 0.107 0.000 0.755 91 L CB -0.428 41.690 42.059 0.097 0.000 0.904 91 L HN 1.440 nan 8.230 nan 0.000 0.435 92 G N -2.743 106.124 108.800 0.113 0.000 2.399 92 G HA2 0.133 4.080 3.960 -0.022 0.000 0.256 92 G HA3 0.133 4.080 3.960 -0.022 0.000 0.256 92 G C -1.124 173.824 174.900 0.081 0.000 1.236 92 G CA -0.145 45.018 45.100 0.106 0.000 0.914 92 G HN -0.110 nan 8.290 nan 0.000 0.482 93 T N 1.806 116.428 114.554 0.113 0.000 2.779 93 T HA 0.506 4.843 4.350 -0.022 0.000 0.296 93 T C 0.558 175.249 174.700 -0.016 0.000 0.938 93 T CA 0.682 62.801 62.100 0.032 0.000 1.119 93 T CB 0.474 69.423 68.868 0.135 0.000 0.891 93 T HN 0.914 nan 8.240 nan 0.000 0.526 94 T N 1.020 115.477 114.554 -0.162 0.000 2.867 94 T HA 0.691 5.028 4.350 -0.022 0.000 0.282 94 T C -0.651 173.888 174.700 -0.270 0.000 1.000 94 T CA -0.803 61.262 62.100 -0.058 0.000 1.042 94 T CB 0.467 69.338 68.868 0.005 0.000 0.973 94 T HN 0.319 nan 8.240 nan 0.000 0.465 95 F N 2.156 122.220 119.950 0.190 0.000 2.460 95 F HA 0.364 4.878 4.527 -0.023 0.000 0.341 95 F C -0.458 175.479 175.800 0.228 0.000 1.130 95 F CA -1.403 56.728 58.000 0.219 0.000 0.962 95 F CB 1.363 40.477 39.000 0.191 0.000 1.171 95 F HN 0.659 nan 8.300 nan 0.000 0.436 96 Y N 5.002 125.428 120.300 0.212 0.000 2.436 96 Y HA 0.413 4.950 4.550 -0.023 0.000 0.343 96 Y C -0.686 175.295 175.900 0.135 0.000 1.008 96 Y CA -1.506 56.669 58.100 0.124 0.000 1.241 96 Y CB 0.705 39.232 38.460 0.112 0.000 1.153 96 Y HN 0.500 nan 8.280 nan 0.000 0.521 97 L N 7.947 129.154 121.223 -0.027 0.000 2.401 97 L HA 0.249 4.576 4.340 -0.022 0.000 0.283 97 L C -0.118 176.443 176.870 -0.514 0.000 1.151 97 L CA 0.015 54.750 54.840 -0.175 0.000 0.942 97 L CB -0.488 41.553 42.059 -0.031 0.000 1.283 97 L HN 0.622 nan 8.230 nan 0.000 0.442 98 K N 5.738 125.717 120.400 -0.702 0.000 2.284 98 K HA 0.360 4.667 4.320 -0.022 0.000 0.287 98 K C -0.606 175.807 176.600 -0.312 0.000 1.081 98 K CA -0.254 55.558 56.287 -0.791 0.000 0.910 98 K CB 0.452 32.535 32.500 -0.695 0.000 1.088 98 K HN 0.693 nan 8.250 nan 0.000 0.478 99 M N 5.099 124.578 119.600 -0.200 0.000 2.465 99 M HA 0.227 4.694 4.480 -0.022 0.000 0.316 99 M C -0.932 175.245 176.300 -0.205 0.000 1.121 99 M CA -0.738 54.482 55.300 -0.134 0.000 0.934 99 M CB 1.365 33.932 32.600 -0.055 0.000 1.692 99 M HN 0.644 nan 8.290 nan 0.000 0.444 100 D N 3.229 123.499 120.400 -0.217 0.000 2.443 100 D HA -0.029 4.598 4.640 -0.022 0.000 0.239 100 D C 0.304 176.440 176.300 -0.273 0.000 1.136 100 D CA -0.026 53.784 54.000 -0.316 0.000 0.879 100 D CB 0.535 41.220 40.800 -0.192 0.000 1.195 100 D HN 0.603 nan 8.370 nan 0.000 0.443 101 F N 1.011 120.863 119.950 -0.164 0.000 2.216 101 F HA -0.106 4.407 4.527 -0.023 0.000 0.300 101 F C 2.283 177.901 175.800 -0.304 0.000 1.085 101 F CA 0.981 58.782 58.000 -0.331 0.000 1.326 101 F CB -0.740 37.990 39.000 -0.450 0.000 1.027 101 F HN 0.345 nan 8.300 nan 0.000 0.497 102 E N -0.208 119.966 120.200 -0.044 0.000 2.077 102 E HA -0.151 4.186 4.350 -0.022 0.000 0.193 102 E C 2.252 178.812 176.600 -0.068 0.000 0.989 102 E CA 1.992 58.353 56.400 -0.066 0.000 0.800 102 E CB -1.021 28.649 29.700 -0.049 0.000 0.746 102 E HN 0.237 nan 8.360 nan 0.000 0.452 103 T N 0.995 115.508 114.554 -0.067 0.000 2.777 103 T HA -0.095 4.242 4.350 -0.022 0.000 0.266 103 T C 1.764 176.438 174.700 -0.044 0.000 1.040 103 T CA 0.768 62.837 62.100 -0.053 0.000 1.141 103 T CB -0.315 68.521 68.868 -0.054 0.000 0.868 103 T HN 0.006 nan 8.240 nan 0.000 0.444 104 L N 1.020 122.212 121.223 -0.052 0.000 2.013 104 L HA -0.052 4.275 4.340 -0.022 0.000 0.212 104 L C 2.147 178.997 176.870 -0.034 0.000 1.073 104 L CA 1.655 56.476 54.840 -0.030 0.000 0.753 104 L CB -0.549 41.480 42.059 -0.050 0.000 0.890 104 L HN 0.276 nan 8.230 nan 0.000 0.432 105 I N -1.008 119.513 120.570 -0.082 0.000 2.315 105 I HA -0.295 3.862 4.170 -0.022 0.000 0.248 105 I C 2.338 178.432 176.117 -0.037 0.000 1.117 105 I CA 1.152 62.407 61.300 -0.075 0.000 1.404 105 I CB -0.346 37.569 38.000 -0.143 0.000 1.071 105 I HN 0.217 nan 8.210 nan 0.000 0.419 106 K N 0.533 120.910 120.400 -0.038 0.000 2.147 106 K HA -0.093 4.214 4.320 -0.022 0.000 0.205 106 K C 1.073 177.667 176.600 -0.011 0.000 1.049 106 K CA 0.900 57.173 56.287 -0.023 0.000 0.936 106 K CB -0.123 32.362 32.500 -0.026 0.000 0.722 106 K HN 0.316 nan 8.250 nan 0.000 0.446 120 N N 2.169 120.862 118.700 -0.011 0.000 2.346 120 N HA 0.319 5.045 4.740 -0.022 0.000 0.289 120 N C 0.253 175.770 175.510 0.011 0.000 1.027 120 N CA -0.471 52.580 53.050 0.001 0.000 0.864 120 N CB 1.883 40.370 38.487 0.001 0.000 1.370 120 N HN 0.503 nan 8.380 nan 0.000 0.481 121 N N 2.461 121.171 118.700 0.018 0.000 2.348 121 N HA -0.063 4.664 4.740 -0.022 0.000 0.185 121 N C 0.987 176.509 175.510 0.020 0.000 1.019 121 N CA 0.912 53.977 53.050 0.025 0.000 0.880 121 N CB 0.208 38.711 38.487 0.027 0.000 0.965 121 N HN 0.624 nan 8.380 nan 0.000 0.437 122 L N -0.083 121.149 121.223 0.015 0.000 2.640 122 L HA 0.136 4.463 4.340 -0.022 0.000 0.230 122 L C 0.737 177.614 176.870 0.011 0.000 1.123 122 L CA 0.013 54.860 54.840 0.012 0.000 0.900 122 L CB 0.076 42.141 42.059 0.010 0.000 1.146 122 L HN 0.097 nan 8.230 nan 0.000 0.484 123 T N -5.354 109.206 114.554 0.011 0.000 2.905 123 T HA 0.277 4.614 4.350 -0.022 0.000 0.283 123 T C 0.592 175.301 174.700 0.015 0.000 1.031 123 T CA -0.645 61.462 62.100 0.011 0.000 1.002 123 T CB 1.815 70.688 68.868 0.009 0.000 1.200 123 T HN -0.040 nan 8.240 nan 0.000 0.560 124 Q N -0.359 119.449 119.800 0.014 0.000 2.212 124 Q HA 0.156 4.483 4.340 -0.022 0.000 0.199 124 Q C 2.547 178.561 176.000 0.023 0.000 0.950 124 Q CA 0.856 56.667 55.803 0.013 0.000 0.863 124 Q CB -0.317 28.424 28.738 0.005 0.000 0.944 124 Q HN 0.852 nan 8.270 nan 0.000 0.465 125 A N 1.559 124.403 122.820 0.040 0.000 1.940 125 A HA -0.210 4.097 4.320 -0.022 0.000 0.219 125 A C 2.044 179.713 177.584 0.142 0.000 1.176 125 A CA 1.232 53.323 52.037 0.090 0.000 0.631 125 A CB -0.312 18.763 19.000 0.126 0.000 0.814 125 A HN 0.040 nan 8.150 nan 0.000 0.446 126 K N 0.107 120.548 120.400 0.069 0.000 2.044 126 K HA -0.203 4.104 4.320 -0.022 0.000 0.210 126 K C 1.848 178.466 176.600 0.030 0.000 1.049 126 K CA 2.046 58.346 56.287 0.022 0.000 0.927 126 K CB -0.404 32.104 32.500 0.013 0.000 0.713 126 K HN 0.722 nan 8.250 nan 0.000 0.443 127 E N 0.466 120.686 120.200 0.034 0.000 2.118 127 E HA -0.187 4.150 4.350 -0.022 0.000 0.195 127 E C 2.178 178.785 176.600 0.012 0.000 0.992 127 E CA 1.194 57.612 56.400 0.030 0.000 0.804 127 E CB -0.148 29.563 29.700 0.018 0.000 0.741 127 E HN 0.259 nan 8.360 nan 0.000 0.458 128 L N -0.300 120.916 121.223 -0.012 0.000 2.056 128 L HA -0.142 4.185 4.340 -0.022 0.000 0.207 128 L C 2.325 179.122 176.870 -0.122 0.000 1.078 128 L CA 1.012 55.801 54.840 -0.083 0.000 0.749 128 L CB -0.454 41.522 42.059 -0.138 0.000 0.901 128 L HN 0.077 nan 8.230 nan 0.000 0.433 129 F N 0.670 120.503 119.950 -0.195 0.000 2.134 129 F HA -0.190 4.324 4.527 -0.022 0.000 0.299 129 F C 2.576 178.271 175.800 -0.176 0.000 1.097 129 F CA 1.429 59.218 58.000 -0.350 0.000 1.264 129 F CB -0.291 38.076 39.000 -1.054 0.000 1.001 129 F HN 0.076 nan 8.300 nan 0.000 0.479 130 E N 0.118 120.352 120.200 0.057 0.000 2.077 130 E HA -0.220 4.117 4.350 -0.022 0.000 0.193 130 E C 2.097 178.821 176.600 0.207 0.000 0.989 130 E CA 1.225 57.781 56.400 0.260 0.000 0.800 130 E CB -0.181 29.642 29.700 0.206 0.000 0.746 130 E HN 0.403 nan 8.360 nan 0.000 0.452 131 K N 0.430 120.885 120.400 0.091 0.000 2.057 131 K HA -0.106 4.201 4.320 -0.022 0.000 0.207 131 K C 2.190 178.780 176.600 -0.016 0.000 1.049 131 K CA 0.831 57.133 56.287 0.025 0.000 0.931 131 K CB 0.004 32.490 32.500 -0.025 0.000 0.714 131 K HN -0.025 nan 8.250 nan 0.000 0.440 132 R N 1.074 121.576 120.500 0.004 0.000 2.073 132 R HA -0.168 4.159 4.340 -0.022 0.000 0.234 132 R C 2.292 178.493 176.300 -0.165 0.000 1.134 132 R CA 1.431 57.442 56.100 -0.148 0.000 0.952 132 R CB -0.745 29.524 30.300 -0.053 0.000 0.850 132 R HN 0.436 nan 8.270 nan 0.000 0.433 133 Q N 0.497 120.502 119.800 0.342 0.000 2.112 133 Q HA -0.155 4.172 4.340 -0.022 0.000 0.206 133 Q C 1.945 177.992 176.000 0.079 0.000 0.987 133 Q CA 2.130 58.184 55.803 0.418 0.000 0.858 133 Q CB -0.160 29.043 28.738 0.775 0.000 0.905 133 Q HN 0.349 nan 8.270 nan 0.000 0.420 134 A N 0.650 123.516 122.820 0.076 0.000 1.940 134 A HA -0.191 4.116 4.320 -0.022 0.000 0.219 134 A C 2.046 179.566 177.584 -0.107 0.000 1.176 134 A CA 1.585 53.624 52.037 0.004 0.000 0.631 134 A CB -0.777 18.235 19.000 0.020 0.000 0.814 134 A HN 0.485 nan 8.150 nan 0.000 0.446 135 L N -2.325 118.769 121.223 -0.216 0.000 2.046 135 L HA -0.212 4.115 4.340 -0.022 0.000 0.208 135 L C 2.592 179.251 176.870 -0.351 0.000 1.077 135 L CA 1.565 56.221 54.840 -0.307 0.000 0.747 135 L CB -0.808 41.004 42.059 -0.413 0.000 0.896 135 L HN 0.488 nan 8.230 nan 0.000 0.432 136 Y N 0.378 120.453 120.300 -0.375 0.000 2.145 136 Y HA -0.225 4.311 4.550 -0.023 0.000 0.286 136 Y C 2.681 178.322 175.900 -0.432 0.000 1.145 136 Y CA 1.109 58.879 58.100 -0.549 0.000 1.148 136 Y CB -0.217 37.527 38.460 -1.194 0.000 0.981 136 Y HN 0.181 nan 8.280 nan 0.000 0.507 137 E N 0.480 120.547 120.200 -0.221 0.000 2.085 137 E HA -0.257 4.080 4.350 -0.022 0.000 0.194 137 E C 2.049 178.624 176.600 -0.040 0.000 0.994 137 E CA 1.235 57.614 56.400 -0.035 0.000 0.801 137 E CB -0.200 29.535 29.700 0.059 0.000 0.743 137 E HN 0.361 nan 8.360 nan 0.000 0.453 138 K N 0.721 121.080 120.400 -0.068 0.000 2.211 138 K HA -0.115 4.192 4.320 -0.022 0.000 0.204 138 K C 1.287 177.844 176.600 -0.072 0.000 1.047 138 K CA 1.025 57.271 56.287 -0.068 0.000 0.935 138 K CB 0.134 32.588 32.500 -0.077 0.000 0.728 138 K HN 0.021 nan 8.250 nan 0.000 0.452 139 N N -0.101 118.558 118.700 -0.069 0.000 2.235 139 N HA 0.079 4.806 4.740 -0.022 0.000 0.209 139 N C -0.952 174.534 175.510 -0.040 0.000 1.122 139 N CA 0.084 53.104 53.050 -0.049 0.000 0.845 139 N CB 1.187 39.656 38.487 -0.030 0.000 1.004 139 N HN 0.091 nan 8.380 nan 0.000 0.499 140 A N -0.050 122.740 122.820 -0.051 0.000 2.288 140 A HA 0.467 4.774 4.320 -0.022 0.000 0.320 140 A C 1.074 178.525 177.584 -0.220 0.000 1.217 140 A CA -0.418 51.583 52.037 -0.061 0.000 0.840 140 A CB 0.894 19.931 19.000 0.062 0.000 1.179 140 A HN 0.069 nan 8.150 nan 0.000 0.504 141 S N 1.167 116.651 115.700 -0.361 0.000 2.383 141 S HA 0.087 4.544 4.470 -0.022 0.000 0.227 141 S C -0.127 173.787 174.600 -1.144 0.000 1.026 141 S CA 1.312 59.081 58.200 -0.719 0.000 0.981 141 S CB -0.302 62.468 63.200 -0.716 0.000 0.818 141 S HN 0.625 nan 8.310 nan 0.000 0.472 142 F N -0.440 119.238 119.950 -0.453 0.000 2.601 142 F HA 0.555 5.068 4.527 -0.023 0.000 0.309 142 F C -0.593 175.171 175.800 -0.059 0.000 1.089 142 F CA -1.067 56.677 58.000 -0.427 0.000 0.940 142 F CB 1.276 39.863 39.000 -0.690 0.000 1.273 142 F HN -0.170 nan 8.300 nan 0.000 0.450 143 I N 3.772 124.480 120.570 0.229 0.000 2.339 143 I HA 0.417 4.574 4.170 -0.022 0.000 0.290 143 I C -0.736 175.575 176.117 0.323 0.000 0.994 143 I CA -0.483 60.981 61.300 0.274 0.000 1.191 143 I CB 1.355 39.494 38.000 0.232 0.000 1.343 143 I HN 0.390 nan 8.210 nan 0.000 0.458 144 I N 5.050 125.763 120.570 0.239 0.000 2.331 144 I HA 0.158 4.315 4.170 -0.022 0.000 0.292 144 I C 0.103 176.241 176.117 0.035 0.000 0.998 144 I CA -0.465 60.951 61.300 0.193 0.000 1.267 144 I CB 1.045 39.137 38.000 0.153 0.000 1.386 144 I HN 0.484 nan 8.210 nan 0.000 0.476 145 D N 5.636 126.060 120.400 0.040 0.000 2.342 145 D HA 0.178 4.805 4.640 -0.022 0.000 0.260 145 D C 0.752 177.028 176.300 -0.040 0.000 1.278 145 D CA 0.051 54.039 54.000 -0.019 0.000 0.910 145 D CB 1.446 42.245 40.800 -0.001 0.000 1.079 145 D HN 0.662 nan 8.370 nan 0.000 0.496 146 A N 4.770 127.546 122.820 -0.074 0.000 2.238 146 A HA -0.003 4.304 4.320 -0.022 0.000 0.208 146 A C 1.960 179.512 177.584 -0.053 0.000 1.177 146 A CA 0.195 52.194 52.037 -0.064 0.000 0.804 146 A CB -0.021 18.932 19.000 -0.078 0.000 0.823 146 A HN 0.586 nan 8.150 nan 0.000 0.482 147 R N -0.545 119.922 120.500 -0.055 0.000 2.189 147 R HA -0.066 4.261 4.340 -0.022 0.000 0.223 147 R C 1.901 178.178 176.300 -0.038 0.000 1.092 147 R CA 0.920 56.991 56.100 -0.048 0.000 0.989 147 R CB -0.213 30.056 30.300 -0.051 0.000 0.876 147 R HN 0.459 nan 8.270 nan 0.000 0.457 148 G N 0.147 108.926 108.800 -0.036 0.000 2.985 148 G HA2 0.306 4.253 3.960 -0.022 0.000 0.209 148 G HA3 0.306 4.253 3.960 -0.022 0.000 0.209 148 G C 0.447 175.328 174.900 -0.031 0.000 1.165 148 G CA 0.344 45.425 45.100 -0.032 0.000 0.776 148 G HN 0.529 nan 8.290 nan 0.000 0.541 149 G N -0.896 107.885 108.800 -0.031 0.000 2.710 149 G HA2 -0.041 3.905 3.960 -0.022 0.000 0.668 149 G HA3 -0.041 3.905 3.960 -0.022 0.000 0.668 149 G C 0.442 175.323 174.900 -0.031 0.000 1.320 149 G CA -0.150 44.933 45.100 -0.029 0.000 0.860 149 G HN 0.777 nan 8.290 nan 0.000 0.538 150 L N 0.607 121.814 121.223 -0.028 0.000 2.012 150 L HA 0.004 4.331 4.340 -0.022 0.000 0.210 150 L C 2.362 179.209 176.870 -0.038 0.000 1.073 150 L CA 3.169 57.990 54.840 -0.030 0.000 0.748 150 L CB -0.823 41.222 42.059 -0.024 0.000 0.891 150 L HN 0.772 nan 8.230 nan 0.000 0.431 151 N N -0.417 118.261 118.700 -0.036 0.000 2.188 151 N HA -0.230 4.497 4.740 -0.022 0.000 0.184 151 N C 1.778 177.260 175.510 -0.048 0.000 1.018 151 N CA 1.431 54.456 53.050 -0.041 0.000 0.858 151 N CB -0.285 38.181 38.487 -0.035 0.000 0.989 151 N HN 0.502 nan 8.380 nan 0.000 0.426 152 N N -0.548 118.125 118.700 -0.045 0.000 2.120 152 N HA -0.050 4.677 4.740 -0.022 0.000 0.188 152 N C 1.413 176.889 175.510 -0.056 0.000 1.024 152 N CA 1.464 54.484 53.050 -0.050 0.000 0.852 152 N CB -0.177 38.285 38.487 -0.043 0.000 1.003 152 N HN 0.099 nan 8.380 nan 0.000 0.424 153 S N 0.155 115.825 115.700 -0.050 0.000 2.356 153 S HA -0.102 4.355 4.470 -0.022 0.000 0.223 153 S C 1.751 176.306 174.600 -0.074 0.000 1.032 153 S CA 0.845 59.015 58.200 -0.050 0.000 1.005 153 S CB -0.538 62.637 63.200 -0.042 0.000 0.867 153 S HN 0.361 nan 8.310 nan 0.000 0.449 154 L N 2.137 123.313 121.223 -0.078 0.000 1.990 154 L HA -0.167 4.160 4.340 -0.022 0.000 0.213 154 L C 2.009 178.815 176.870 -0.106 0.000 1.072 154 L CA 1.881 56.663 54.840 -0.096 0.000 0.755 154 L CB -0.579 41.435 42.059 -0.076 0.000 0.889 154 L HN 0.144 nan 8.230 nan 0.000 0.432 155 K N -1.005 119.339 120.400 -0.094 0.000 2.063 155 K HA -0.240 4.067 4.320 -0.022 0.000 0.208 155 K C 2.117 178.627 176.600 -0.149 0.000 1.048 155 K CA 2.058 58.280 56.287 -0.107 0.000 0.928 155 K CB -0.242 32.201 32.500 -0.094 0.000 0.713 155 K HN 0.547 nan 8.250 nan 0.000 0.442 156 Q N 0.172 119.882 119.800 -0.151 0.000 2.079 156 Q HA -0.123 4.203 4.340 -0.022 0.000 0.200 156 Q C 2.185 178.059 176.000 -0.211 0.000 0.974 156 Q CA 1.257 56.924 55.803 -0.226 0.000 0.840 156 Q CB 0.010 28.674 28.738 -0.123 0.000 0.898 156 Q HN 0.100 nan 8.270 nan 0.000 0.430 157 V N 1.036 120.873 119.914 -0.128 0.000 2.307 157 V HA -0.250 3.856 4.120 -0.022 0.000 0.245 157 V C 2.176 178.188 176.094 -0.137 0.000 1.045 157 V CA 1.512 63.713 62.300 -0.165 0.000 1.024 157 V CB -0.496 31.069 31.823 -0.430 0.000 0.651 157 V HN 0.338 nan 8.190 nan 0.000 0.449 158 L N -0.319 120.818 121.223 -0.143 0.000 2.042 158 L HA -0.273 4.054 4.340 -0.022 0.000 0.210 158 L C 2.647 179.461 176.870 -0.094 0.000 1.076 158 L CA 2.055 56.834 54.840 -0.102 0.000 0.749 158 L CB -0.636 41.368 42.059 -0.092 0.000 0.893 158 L HN 0.410 nan 8.230 nan 0.000 0.432 159 Q N -0.271 119.436 119.800 -0.154 0.000 2.084 159 Q HA -0.221 4.106 4.340 -0.022 0.000 0.202 159 Q C 2.256 178.165 176.000 -0.152 0.000 0.978 159 Q CA 1.770 57.465 55.803 -0.181 0.000 0.844 159 Q CB -0.063 28.511 28.738 -0.274 0.000 0.898 159 Q HN 0.327 nan 8.270 nan 0.000 0.426 160 F N 0.862 120.705 119.950 -0.178 0.000 2.171 160 F HA -0.168 4.345 4.527 -0.022 0.000 0.300 160 F C 2.161 177.805 175.800 -0.259 0.000 1.090 160 F CA 1.186 58.971 58.000 -0.359 0.000 1.293 160 F CB -0.430 38.029 39.000 -0.903 0.000 1.013 160 F HN 0.265 nan 8.300 nan 0.000 0.486 161 I N -2.651 117.949 120.570 0.051 0.000 2.876 161 I HA 0.250 4.407 4.170 -0.022 0.000 0.264 161 I C 1.442 177.596 176.117 0.061 0.000 1.204 161 I CA 0.143 61.495 61.300 0.086 0.000 1.485 161 I CB -0.963 37.109 38.000 0.120 0.000 1.103 161 I HN -0.055 nan 8.210 nan 0.000 0.446 162 A N 0.000 122.837 122.820 0.029 0.000 2.254 162 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 162 A CA 0.000 52.048 52.037 0.019 0.000 0.836 162 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486