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 3eap_1_D DATA FIRST_RESID -4 DATA SEQUENCE LYFQGMWDQR LVRLALLQHL RAFYGIKVXX XXXXXXXXXX XXXXXXXXGK DATA SEQUENCE IFGVPFNALP HSAVPEYGHI PSFLVDACTS LEDHIHTXXX XXXXXSVIRL DATA SEQUENCE KALKNKVDHG XXXXXXXPPC DIAGLLKQFF RELPEPILPA DLHEALLKAQ DATA SEQUENCE QLGTEEKNKA TLLLSCLLAD HTVHVLRYFF NFLRNVSLRS SENKMDSSNL DATA SEQUENCE AVIFAPNLLQ TXXXXXXXSS NTEKKLRLQA AVVQTLIDYA SDIGRVPDFI DATA SEQUENCE LEKI 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.900 176.870 0.051 0.000 1.165 -4 L CA 0.000 54.843 54.840 0.004 0.000 0.813 -4 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 -3 Y N 0.659 121.056 120.300 0.161 0.000 2.139 -3 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 -3 Y C 2.518 178.570 175.900 0.252 0.000 1.179 -3 Y CA 2.717 60.923 58.100 0.178 0.000 1.161 -3 Y CB -0.512 38.041 38.460 0.155 0.000 0.970 -3 Y HN 0.167 nan 8.280 nan 0.000 0.511 -2 F N 1.615 121.727 119.950 0.270 0.000 2.043 -2 F HA -0.321 4.207 4.527 0.000 0.000 0.297 -2 F C 2.633 178.640 175.800 0.346 0.000 1.121 -2 F CA 2.185 60.351 58.000 0.277 0.000 1.199 -2 F CB -1.052 38.060 39.000 0.188 0.000 0.968 -2 F HN 0.275 nan 8.300 nan 0.000 0.478 -1 Q N -0.611 119.281 119.800 0.154 0.000 2.515 -1 Q HA -0.076 4.264 4.340 0.000 0.000 0.215 -1 Q C 1.741 177.815 176.000 0.123 0.000 0.983 -1 Q CA 1.303 57.083 55.803 -0.038 0.000 0.905 -1 Q CB -1.043 27.630 28.738 -0.108 0.000 0.961 -1 Q HN 0.505 nan 8.270 nan 0.000 0.503 0 G N 0.548 109.451 108.800 0.171 0.000 3.088 0 G HA2 0.171 4.131 3.960 0.000 0.000 0.217 0 G HA3 0.171 4.131 3.960 0.000 0.000 0.217 0 G C 0.766 175.751 174.900 0.141 0.000 1.159 0 G CA -0.412 44.777 45.100 0.149 0.000 0.760 0 G HN 0.243 nan 8.290 nan 0.000 0.550 1 M N 0.570 120.270 119.600 0.167 0.000 2.723 1 M HA 0.352 4.832 4.480 0.000 0.000 0.270 1 M C -0.813 175.319 176.300 -0.279 0.000 1.282 1 M CA 0.025 55.283 55.300 -0.070 0.000 0.995 1 M CB 0.243 32.723 32.600 -0.199 0.000 1.430 1 M HN 0.094 nan 8.290 nan 0.000 0.477 2 W N -0.115 121.109 121.300 -0.127 0.000 3.296 2 W HA 0.180 4.840 4.660 0.000 0.000 0.314 2 W C -1.013 175.460 176.519 -0.077 0.000 1.238 2 W CA -1.099 56.172 57.345 -0.123 0.000 1.193 2 W CB 1.234 30.592 29.460 -0.171 0.000 1.383 2 W HN -0.089 nan 8.180 nan 0.000 0.545 3 D N 2.469 122.965 120.400 0.160 0.000 2.389 3 D HA 0.103 4.744 4.640 0.000 0.000 0.263 3 D C 1.388 177.747 176.300 0.099 0.000 1.255 3 D CA 0.934 54.989 54.000 0.093 0.000 0.914 3 D CB 1.456 42.295 40.800 0.065 0.000 1.116 3 D HN 0.599 nan 8.370 nan 0.000 0.502 4 Q N 3.779 123.620 119.800 0.069 0.000 2.197 4 Q HA -0.292 4.048 4.340 0.000 0.000 0.207 4 Q C 2.377 178.393 176.000 0.027 0.000 0.984 4 Q CA 2.738 58.567 55.803 0.043 0.000 0.869 4 Q CB -1.013 27.746 28.738 0.035 0.000 0.906 4 Q HN 0.746 nan 8.270 nan 0.000 0.426 5 R N 0.718 121.236 120.500 0.030 0.000 2.082 5 R HA 0.040 4.380 4.340 0.000 0.000 0.234 5 R C 2.538 178.850 176.300 0.019 0.000 1.136 5 R CA 1.774 57.888 56.100 0.023 0.000 0.935 5 R CB -1.397 28.917 30.300 0.024 0.000 0.842 5 R HN 0.701 nan 8.270 nan 0.000 0.430 6 L N 0.518 121.760 121.223 0.031 0.000 2.275 6 L HA 0.017 4.357 4.340 0.000 0.000 0.215 6 L C 3.084 179.953 176.870 -0.003 0.000 1.119 6 L CA 1.047 55.904 54.840 0.028 0.000 0.790 6 L CB -0.785 41.308 42.059 0.057 0.000 0.919 6 L HN 0.445 nan 8.230 nan 0.000 0.443 7 V N -0.003 119.901 119.914 -0.018 0.000 2.307 7 V HA -0.287 3.833 4.120 0.000 0.000 0.245 7 V C 2.851 178.901 176.094 -0.073 0.000 1.045 7 V CA 2.528 64.775 62.300 -0.088 0.000 1.024 7 V CB -0.757 31.005 31.823 -0.102 0.000 0.651 7 V HN 0.303 nan 8.190 nan 0.000 0.449 8 R N -0.462 120.016 120.500 -0.036 0.000 2.096 8 R HA -0.033 4.307 4.340 0.000 0.000 0.235 8 R C 2.220 178.512 176.300 -0.013 0.000 1.127 8 R CA 1.829 57.915 56.100 -0.024 0.000 0.968 8 R CB -1.093 29.203 30.300 -0.006 0.000 0.861 8 R HN 0.789 nan 8.270 nan 0.000 0.440 9 L N 0.016 121.235 121.223 -0.006 0.000 2.056 9 L HA 0.074 4.414 4.340 0.000 0.000 0.207 9 L C 3.037 179.912 176.870 0.008 0.000 1.078 9 L CA 1.556 56.401 54.840 0.007 0.000 0.749 9 L CB -0.732 41.335 42.059 0.013 0.000 0.901 9 L HN 0.482 nan 8.230 nan 0.000 0.433 10 A N 0.088 122.900 122.820 -0.015 0.000 1.898 10 A HA -0.132 4.188 4.320 0.000 0.000 0.216 10 A C 2.262 179.837 177.584 -0.015 0.000 1.181 10 A CA 1.208 53.232 52.037 -0.022 0.000 0.620 10 A CB -0.583 18.369 19.000 -0.080 0.000 0.819 10 A HN 0.307 nan 8.150 nan 0.000 0.442 11 L N -0.626 120.571 121.223 -0.044 0.000 1.976 11 L HA -0.205 4.135 4.340 0.000 0.000 0.209 11 L C 2.644 179.543 176.870 0.048 0.000 1.071 11 L CA 1.373 56.199 54.840 -0.024 0.000 0.746 11 L CB -0.642 41.387 42.059 -0.050 0.000 0.890 11 L HN 0.385 nan 8.230 nan 0.000 0.432 12 L N -0.423 120.820 121.223 0.034 0.000 1.997 12 L HA -0.348 3.993 4.340 0.000 0.000 0.216 12 L C 3.273 180.186 176.870 0.071 0.000 1.074 12 L CA 2.167 57.036 54.840 0.050 0.000 0.763 12 L CB -1.178 40.901 42.059 0.034 0.000 0.890 12 L HN 0.446 nan 8.230 nan 0.000 0.434 13 Q N -0.775 119.068 119.800 0.071 0.000 2.061 13 Q HA -0.304 4.036 4.340 0.000 0.000 0.204 13 Q C 2.102 178.182 176.000 0.133 0.000 0.984 13 Q CA 2.076 57.934 55.803 0.090 0.000 0.846 13 Q CB -1.421 27.368 28.738 0.084 0.000 0.902 13 Q HN 0.675 nan 8.270 nan 0.000 0.421 14 H N -0.301 118.787 119.070 0.030 0.000 2.389 14 H HA 0.065 4.621 4.556 0.000 0.000 0.299 14 H C 2.233 177.598 175.328 0.061 0.000 1.081 14 H CA 1.348 57.387 56.048 -0.016 0.000 1.345 14 H CB 0.063 29.740 29.762 -0.142 0.000 1.393 14 H HN 0.463 nan 8.280 nan 0.000 0.520 15 L N 0.395 121.706 121.223 0.147 0.000 2.042 15 L HA -0.249 4.092 4.340 0.000 0.000 0.210 15 L C 3.379 180.336 176.870 0.145 0.000 1.076 15 L CA 1.832 56.795 54.840 0.205 0.000 0.749 15 L CB -0.515 41.646 42.059 0.170 0.000 0.893 15 L HN 0.288 nan 8.230 nan 0.000 0.432 16 R N -0.056 120.501 120.500 0.095 0.000 2.066 16 R HA 0.002 4.342 4.340 0.000 0.000 0.232 16 R C 2.258 178.584 176.300 0.044 0.000 1.131 16 R CA 1.542 57.683 56.100 0.069 0.000 0.955 16 R CB -1.567 28.766 30.300 0.056 0.000 0.851 16 R HN 0.487 nan 8.270 nan 0.000 0.432 17 A N -0.377 122.475 122.820 0.055 0.000 1.897 17 A HA 0.204 4.524 4.320 0.000 0.000 0.215 17 A C 2.175 179.696 177.584 -0.105 0.000 1.181 17 A CA 1.327 53.378 52.037 0.024 0.000 0.620 17 A CB -0.294 18.786 19.000 0.132 0.000 0.821 17 A HN 0.482 nan 8.150 nan 0.000 0.443 18 F N -2.783 116.878 119.950 -0.481 0.000 2.473 18 F HA 0.153 4.680 4.527 0.000 0.000 0.294 18 F C 1.196 176.594 175.800 -0.670 0.000 1.103 18 F CA 0.615 58.160 58.000 -0.758 0.000 1.442 18 F CB 0.006 38.157 39.000 -1.415 0.000 1.097 18 F HN 0.270 nan 8.300 nan 0.000 0.547 19 Y N -1.109 119.228 120.300 0.063 0.000 2.626 19 Y HA 0.412 4.962 4.550 0.000 0.000 0.248 19 Y C 1.647 177.555 175.900 0.014 0.000 1.147 19 Y CA -0.643 57.476 58.100 0.031 0.000 1.219 19 Y CB -0.033 38.446 38.460 0.032 0.000 1.279 19 Y HN -0.002 nan 8.280 nan 0.000 0.541 20 G N 1.700 110.568 108.800 0.113 0.000 2.321 20 G HA2 -0.323 3.638 3.960 0.000 0.000 0.287 20 G HA3 -0.323 3.638 3.960 0.000 0.000 0.287 20 G C -0.072 174.877 174.900 0.082 0.000 1.018 20 G CA 0.427 45.570 45.100 0.072 0.000 0.855 20 G HN 0.388 nan 8.290 nan 0.000 0.507 21 I N 0.607 121.242 120.570 0.109 0.000 2.328 21 I HA 0.586 4.756 4.170 0.000 0.000 0.287 21 I C 0.669 176.829 176.117 0.071 0.000 1.012 21 I CA -0.055 61.297 61.300 0.088 0.000 1.195 21 I CB 1.122 39.182 38.000 0.100 0.000 1.350 21 I HN 0.265 nan 8.210 nan 0.000 0.464 22 K N 5.607 126.038 120.400 0.052 0.000 2.098 22 K HA 0.957 5.277 4.320 0.000 0.000 0.258 22 K C -0.508 176.115 176.600 0.038 0.000 0.973 22 K CA -0.095 56.217 56.287 0.042 0.000 0.898 22 K CB 1.481 34.001 32.500 0.034 0.000 1.057 22 K HN 0.565 nan 8.250 nan 0.000 0.447 45 K N -1.019 119.388 120.400 0.011 0.000 2.348 45 K HA 0.555 4.875 4.320 0.000 0.000 0.194 45 K C 1.650 178.220 176.600 -0.051 0.000 1.052 45 K CA 1.283 57.563 56.287 -0.011 0.000 1.004 45 K CB -0.033 32.465 32.500 -0.002 0.000 0.873 45 K HN 0.384 nan 8.250 nan 0.000 0.523 46 I N -0.940 119.577 120.570 -0.088 0.000 3.366 46 I HA 0.346 4.516 4.170 0.000 0.000 0.267 46 I C 0.082 175.959 176.117 -0.400 0.000 1.149 46 I CA -0.125 61.000 61.300 -0.292 0.000 1.436 46 I CB -0.377 37.268 38.000 -0.591 0.000 1.379 46 I HN 0.155 nan 8.210 nan 0.000 0.460 47 F N 1.250 121.111 119.950 -0.148 0.000 2.394 47 F HA 0.521 5.048 4.527 0.000 0.000 0.340 47 F C 1.529 177.223 175.800 -0.176 0.000 1.105 47 F CA 0.383 58.272 58.000 -0.184 0.000 1.124 47 F CB 1.060 39.968 39.000 -0.154 0.000 1.145 47 F HN 0.332 nan 8.300 nan 0.000 0.505 48 G N 1.371 110.123 108.800 -0.080 0.000 2.184 48 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 48 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 48 G C -0.275 174.535 174.900 -0.149 0.000 0.975 48 G CA 0.075 45.111 45.100 -0.107 0.000 0.642 48 G HN 0.566 nan 8.290 nan 0.000 0.536 49 V N 2.477 122.279 119.914 -0.187 0.000 2.539 49 V HA 0.576 4.696 4.120 0.000 0.000 0.292 49 V C -1.232 174.708 176.094 -0.257 0.000 1.045 49 V CA -1.295 60.905 62.300 -0.167 0.000 0.945 49 V CB 1.712 33.469 31.823 -0.110 0.000 0.993 49 V HN 0.191 nan 8.190 nan 0.000 0.464 50 P HA 0.341 nan 4.420 nan 0.000 0.278 50 P C 0.325 177.500 177.300 -0.208 0.000 1.266 50 P CA -0.456 62.428 63.100 -0.359 0.000 0.807 50 P CB 0.549 32.109 31.700 -0.232 0.000 1.094 51 F N -0.943 119.072 119.950 0.109 0.000 2.293 51 F HA -0.098 4.429 4.527 0.000 0.000 0.300 51 F C 2.599 178.515 175.800 0.194 0.000 1.086 51 F CA 1.690 59.832 58.000 0.237 0.000 1.375 51 F CB -2.404 36.850 39.000 0.423 0.000 1.045 51 F HN 0.331 nan 8.300 nan 0.000 0.516 52 N N 0.386 119.202 118.700 0.193 0.000 2.512 52 N HA 0.204 4.944 4.740 0.000 0.000 0.183 52 N C 1.770 177.319 175.510 0.064 0.000 1.073 52 N CA 1.026 54.119 53.050 0.072 0.000 0.911 52 N CB -0.555 37.942 38.487 0.017 0.000 0.964 52 N HN 0.366 nan 8.380 nan 0.000 0.447 53 A N -0.668 122.203 122.820 0.084 0.000 2.140 53 A HA 0.463 4.783 4.320 0.000 0.000 0.209 53 A C 0.832 178.476 177.584 0.100 0.000 1.181 53 A CA -0.195 51.878 52.037 0.060 0.000 0.824 53 A CB 0.304 19.312 19.000 0.014 0.000 0.879 53 A HN 0.413 nan 8.150 nan 0.000 0.480 54 L N 1.393 122.724 121.223 0.180 0.000 2.397 54 L HA 0.270 4.610 4.340 0.000 0.000 0.271 54 L C -2.370 174.649 176.870 0.248 0.000 1.148 54 L CA -1.898 53.048 54.840 0.177 0.000 0.825 54 L CB 0.865 43.035 42.059 0.186 0.000 1.117 54 L HN 0.063 nan 8.230 nan 0.000 0.456 55 P HA 0.199 nan 4.420 nan 0.000 0.271 55 P C -1.257 176.123 177.300 0.132 0.000 1.216 55 P CA -0.036 63.163 63.100 0.165 0.000 0.776 55 P CB 0.622 32.368 31.700 0.078 0.000 0.881 56 H N -0.675 118.449 119.070 0.091 0.000 2.710 56 H HA 0.685 5.241 4.556 0.000 0.000 0.361 56 H C -0.324 175.041 175.328 0.061 0.000 1.175 56 H CA -0.348 55.762 56.048 0.103 0.000 1.206 56 H CB 1.557 31.452 29.762 0.223 0.000 1.750 56 H HN 0.230 nan 8.280 nan 0.000 0.553 57 S N 0.138 115.863 115.700 0.041 0.000 2.548 57 S HA 0.674 5.144 4.470 0.000 0.000 0.286 57 S C -0.661 173.705 174.600 -0.390 0.000 1.098 57 S CA -0.855 57.272 58.200 -0.121 0.000 0.930 57 S CB 1.900 65.027 63.200 -0.122 0.000 1.070 57 S HN 0.841 nan 8.310 nan 0.000 0.480 58 A N 1.800 124.287 122.820 -0.555 0.000 2.488 58 A HA 0.559 4.879 4.320 0.000 0.000 0.249 58 A C -0.411 177.017 177.584 -0.259 0.000 1.083 58 A CA -0.226 51.443 52.037 -0.613 0.000 0.768 58 A CB -0.180 18.604 19.000 -0.360 0.000 1.017 58 A HN 0.665 nan 8.150 nan 0.000 0.496 59 V N 5.418 125.230 119.914 -0.171 0.000 2.483 59 V HA 0.314 4.434 4.120 0.000 0.000 0.297 59 V C -2.462 173.679 176.094 0.079 0.000 1.027 59 V CA -1.657 60.633 62.300 -0.016 0.000 0.855 59 V CB 1.691 33.505 31.823 -0.015 0.000 0.995 59 V HN 0.789 nan 8.190 nan 0.000 0.424 60 P HA 0.330 nan 4.420 nan 0.000 0.264 60 P C 0.773 178.120 177.300 0.078 0.000 1.193 60 P CA 1.606 64.751 63.100 0.075 0.000 0.763 60 P CB 0.378 32.118 31.700 0.067 0.000 0.810 61 E N 0.852 121.041 120.200 -0.018 0.000 4.028 61 E HA -0.297 4.053 4.350 0.000 0.000 0.343 61 E C 0.172 176.545 176.600 -0.377 0.000 0.700 61 E CA 1.789 58.063 56.400 -0.209 0.000 1.288 61 E CB -3.119 26.353 29.700 -0.381 0.000 1.677 61 E HN 0.650 nan 8.360 nan 0.000 0.424 62 Y N -0.434 119.910 120.300 0.074 0.000 2.626 62 Y HA 0.468 5.018 4.550 0.000 0.000 0.248 62 Y C 2.009 177.867 175.900 -0.069 0.000 1.147 62 Y CA 1.008 59.164 58.100 0.094 0.000 1.219 62 Y CB 1.146 39.734 38.460 0.212 0.000 1.279 62 Y HN 1.172 nan 8.280 nan 0.000 0.541 63 G N 0.562 109.340 108.800 -0.038 0.000 2.528 63 G HA2 -0.314 3.646 3.960 0.000 0.000 0.262 63 G HA3 -0.314 3.646 3.960 0.000 0.000 0.262 63 G C -0.918 173.997 174.900 0.024 0.000 1.200 63 G CA -0.208 44.852 45.100 -0.067 0.000 0.951 63 G HN 0.387 nan 8.290 nan 0.000 0.566 64 H N 0.059 119.137 119.070 0.013 0.000 2.488 64 H HA 0.672 5.228 4.556 0.000 0.000 0.322 64 H C 0.285 175.748 175.328 0.225 0.000 1.078 64 H CA -0.427 55.685 56.048 0.106 0.000 1.260 64 H CB 0.974 30.795 29.762 0.099 0.000 1.425 64 H HN 0.487 nan 8.280 nan 0.000 0.471 65 I N 5.123 125.768 120.570 0.125 0.000 2.545 65 I HA 0.247 4.417 4.170 0.000 0.000 0.292 65 I C -2.424 173.487 176.117 -0.342 0.000 1.040 65 I CA -2.945 58.275 61.300 -0.133 0.000 1.068 65 I CB 1.893 39.566 38.000 -0.545 0.000 1.251 65 I HN 0.393 nan 8.210 nan 0.000 0.424 66 P HA 0.039 nan 4.420 nan 0.000 0.258 66 P C 0.793 177.870 177.300 -0.371 0.000 1.172 66 P CA 0.552 63.292 63.100 -0.601 0.000 0.762 66 P CB 0.498 32.012 31.700 -0.311 0.000 0.764 67 S N 3.073 118.620 115.700 -0.256 0.000 2.387 67 S HA -0.216 4.254 4.470 0.000 0.000 0.230 67 S C 1.425 175.914 174.600 -0.186 0.000 1.035 67 S CA 1.151 59.247 58.200 -0.173 0.000 1.014 67 S CB -0.980 62.175 63.200 -0.075 0.000 0.836 67 S HN 0.576 nan 8.310 nan 0.000 0.466 68 F N 2.289 122.057 119.950 -0.303 0.000 2.126 68 F HA -0.101 4.426 4.527 0.000 0.000 0.299 68 F C 1.818 177.357 175.800 -0.434 0.000 1.096 68 F CA 1.225 59.009 58.000 -0.360 0.000 1.255 68 F CB -0.460 38.253 39.000 -0.479 0.000 0.997 68 F HN 0.104 nan 8.300 nan 0.000 0.479 69 L N -0.546 120.230 121.223 -0.745 0.000 2.046 69 L HA -0.219 4.121 4.340 0.000 0.000 0.208 69 L C 2.425 179.035 176.870 -0.433 0.000 1.077 69 L CA 1.231 55.647 54.840 -0.706 0.000 0.747 69 L CB -0.725 41.071 42.059 -0.439 0.000 0.896 69 L HN 0.072 nan 8.230 nan 0.000 0.432 70 V N 0.451 120.139 119.914 -0.378 0.000 2.295 70 V HA -0.330 3.790 4.120 0.000 0.000 0.246 70 V C 2.691 178.661 176.094 -0.206 0.000 1.049 70 V CA 2.334 64.491 62.300 -0.239 0.000 1.024 70 V CB -1.299 30.365 31.823 -0.265 0.000 0.648 70 V HN 0.654 nan 8.190 nan 0.000 0.447 71 D N -0.082 120.158 120.400 -0.267 0.000 2.092 71 D HA -0.168 4.473 4.640 0.000 0.000 0.193 71 D C 2.203 178.342 176.300 -0.267 0.000 0.994 71 D CA 2.080 55.949 54.000 -0.217 0.000 0.828 71 D CB -0.585 40.108 40.800 -0.179 0.000 0.963 71 D HN 0.567 nan 8.370 nan 0.000 0.450 72 A N -0.445 122.082 122.820 -0.489 0.000 1.865 72 A HA -0.054 4.266 4.320 0.000 0.000 0.217 72 A C 2.586 179.955 177.584 -0.359 0.000 1.191 72 A CA 2.134 53.887 52.037 -0.473 0.000 0.623 72 A CB -0.998 17.505 19.000 -0.829 0.000 0.826 72 A HN 0.655 nan 8.150 nan 0.000 0.444 73 C N -1.171 117.873 119.300 -0.427 0.000 2.457 73 C HA -0.027 4.434 4.460 0.000 0.000 0.278 73 C C 3.032 177.884 174.990 -0.230 0.000 1.309 73 C CA 1.380 60.043 59.018 -0.593 0.000 1.735 73 C CB -1.432 25.883 27.740 -0.707 0.000 1.992 73 C HN 0.661 nan 8.230 nan 0.000 0.493 74 T N 0.939 115.421 114.554 -0.120 0.000 2.737 74 T HA -0.131 4.219 4.350 0.000 0.000 0.265 74 T C 1.966 176.665 174.700 -0.001 0.000 1.038 74 T CA 1.895 63.978 62.100 -0.027 0.000 1.144 74 T CB -0.344 68.509 68.868 -0.024 0.000 0.866 74 T HN 0.546 nan 8.240 nan 0.000 0.434 75 S N 1.373 117.061 115.700 -0.021 0.000 2.419 75 S HA 0.056 4.526 4.470 0.000 0.000 0.235 75 S C 1.783 176.472 174.600 0.148 0.000 1.019 75 S CA 0.785 59.012 58.200 0.044 0.000 0.982 75 S CB -0.334 62.877 63.200 0.017 0.000 0.789 75 S HN 0.378 nan 8.310 nan 0.000 0.490 76 L N 0.569 121.869 121.223 0.128 0.000 2.567 76 L HA 0.146 4.486 4.340 0.000 0.000 0.225 76 L C 2.099 179.128 176.870 0.266 0.000 1.119 76 L CA 0.272 55.269 54.840 0.261 0.000 0.871 76 L CB -0.243 41.958 42.059 0.238 0.000 1.036 76 L HN 0.263 nan 8.230 nan 0.000 0.459 77 E N 0.971 121.279 120.200 0.179 0.000 2.058 77 E HA -0.250 4.100 4.350 0.000 0.000 0.194 77 E C 1.594 178.215 176.600 0.035 0.000 0.997 77 E CA 1.691 58.165 56.400 0.123 0.000 0.801 77 E CB -0.158 29.587 29.700 0.075 0.000 0.746 77 E HN 0.642 nan 8.360 nan 0.000 0.450 78 D N -0.296 120.059 120.400 -0.074 0.000 2.332 78 D HA -0.007 4.633 4.640 0.000 0.000 0.244 78 D C 0.418 176.477 176.300 -0.401 0.000 1.136 78 D CA 0.335 54.213 54.000 -0.204 0.000 0.884 78 D CB -0.599 40.035 40.800 -0.276 0.000 0.906 78 D HN 0.347 nan 8.370 nan 0.000 0.520 79 H N -1.995 117.069 119.070 -0.010 0.000 3.182 79 H HA 0.359 4.915 4.556 0.000 0.000 0.254 79 H C 1.646 176.763 175.328 -0.352 0.000 1.197 79 H CA -0.397 55.493 56.048 -0.263 0.000 1.061 79 H CB 0.643 30.329 29.762 -0.127 0.000 1.722 79 H HN 0.284 nan 8.280 nan 0.000 0.662 80 I N 1.845 122.371 120.570 -0.073 0.000 2.567 80 I HA -0.231 3.939 4.170 0.000 0.000 0.257 80 I C 2.106 178.184 176.117 -0.066 0.000 1.184 80 I CA 1.091 62.356 61.300 -0.058 0.000 1.451 80 I CB -0.169 37.795 38.000 -0.059 0.000 1.089 80 I HN 0.599 nan 8.210 nan 0.000 0.441 81 H N 0.805 119.881 119.070 0.010 0.000 2.563 81 H HA 0.124 4.680 4.556 -0.000 0.000 0.272 81 H C 1.138 176.480 175.328 0.023 0.000 1.005 81 H CA 0.722 56.773 56.048 0.005 0.000 1.171 81 H CB -1.540 28.223 29.762 0.001 0.000 1.351 81 H HN 0.342 nan 8.280 nan 0.000 0.602 92 V N 2.095 121.996 119.914 -0.021 0.000 2.878 92 V HA 0.310 4.430 4.120 0.000 0.000 0.250 92 V C 2.073 178.148 176.094 -0.032 0.000 1.075 92 V CA 1.276 63.559 62.300 -0.028 0.000 1.096 92 V CB -0.621 31.186 31.823 -0.028 0.000 0.724 92 V HN 0.718 nan 8.190 nan 0.000 0.467 93 I N -0.422 120.133 120.570 -0.026 0.000 2.127 93 I HA -0.295 3.875 4.170 0.000 0.000 0.241 93 I C 2.715 178.816 176.117 -0.026 0.000 1.075 93 I CA 2.241 63.526 61.300 -0.025 0.000 1.334 93 I CB -0.181 37.807 38.000 -0.019 0.000 1.040 93 I HN 0.404 nan 8.210 nan 0.000 0.405 94 R N 0.438 120.925 120.500 -0.021 0.000 2.096 94 R HA -0.213 4.127 4.340 0.000 0.000 0.235 94 R C 2.273 178.560 176.300 -0.021 0.000 1.127 94 R CA 1.440 57.529 56.100 -0.017 0.000 0.968 94 R CB -0.192 30.100 30.300 -0.012 0.000 0.861 94 R HN 0.228 nan 8.270 nan 0.000 0.440 95 L N 1.160 122.366 121.223 -0.028 0.000 2.109 95 L HA -0.084 4.256 4.340 0.000 0.000 0.207 95 L C 2.090 178.921 176.870 -0.065 0.000 1.086 95 L CA 1.792 56.611 54.840 -0.036 0.000 0.760 95 L CB -0.363 41.675 42.059 -0.036 0.000 0.910 95 L HN 0.020 nan 8.230 nan 0.000 0.437 96 K N -0.808 119.550 120.400 -0.070 0.000 2.103 96 K HA -0.078 4.243 4.320 0.000 0.000 0.204 96 K C 2.009 178.567 176.600 -0.071 0.000 1.052 96 K CA 1.003 57.235 56.287 -0.092 0.000 0.945 96 K CB -0.117 32.337 32.500 -0.078 0.000 0.722 96 K HN 0.405 nan 8.250 nan 0.000 0.443 97 A N 1.280 124.074 122.820 -0.044 0.000 1.908 97 A HA -0.137 4.183 4.320 0.000 0.000 0.218 97 A C 2.611 180.184 177.584 -0.018 0.000 1.181 97 A CA 2.050 54.071 52.037 -0.027 0.000 0.627 97 A CB -1.216 17.774 19.000 -0.017 0.000 0.818 97 A HN 0.296 nan 8.150 nan 0.000 0.445 98 L N -0.098 121.116 121.223 -0.016 0.000 2.005 98 L HA -0.036 4.304 4.340 0.000 0.000 0.207 98 L C 2.584 179.459 176.870 0.008 0.000 1.072 98 L CA 2.963 57.809 54.840 0.010 0.000 0.744 98 L CB -1.716 40.359 42.059 0.026 0.000 0.895 98 L HN 0.604 nan 8.230 nan 0.000 0.433 99 K N -0.633 119.730 120.400 -0.063 0.000 2.044 99 K HA -0.276 4.044 4.320 0.000 0.000 0.210 99 K C 2.247 178.799 176.600 -0.081 0.000 1.049 99 K CA 2.016 58.199 56.287 -0.174 0.000 0.927 99 K CB -0.224 32.035 32.500 -0.401 0.000 0.713 99 K HN 0.638 nan 8.250 nan 0.000 0.443 100 N N 0.478 119.136 118.700 -0.069 0.000 2.223 100 N HA -0.166 4.575 4.740 0.000 0.000 0.185 100 N C 1.948 177.464 175.510 0.009 0.000 1.016 100 N CA 1.815 54.848 53.050 -0.028 0.000 0.863 100 N CB -0.346 38.122 38.487 -0.033 0.000 0.983 100 N HN 0.354 nan 8.380 nan 0.000 0.429 101 K N 1.150 121.560 120.400 0.017 0.000 1.985 101 K HA -0.032 4.288 4.320 0.000 0.000 0.210 101 K C 2.316 178.949 176.600 0.056 0.000 1.047 101 K CA 1.647 57.954 56.287 0.034 0.000 0.932 101 K CB -1.316 31.206 32.500 0.036 0.000 0.716 101 K HN 0.037 nan 8.250 nan 0.000 0.439 102 V N 2.140 122.107 119.914 0.090 0.000 2.380 102 V HA -0.304 3.816 4.120 0.000 0.000 0.251 102 V C 2.253 178.402 176.094 0.092 0.000 1.063 102 V CA 2.311 64.683 62.300 0.120 0.000 1.055 102 V CB -0.555 31.394 31.823 0.209 0.000 0.657 102 V HN 0.595 nan 8.190 nan 0.000 0.455 103 D N -0.786 119.681 120.400 0.112 0.000 2.097 103 D HA -0.110 4.530 4.640 0.000 0.000 0.197 103 D C 2.198 178.525 176.300 0.044 0.000 0.984 103 D CA 1.634 55.690 54.000 0.092 0.000 0.826 103 D CB -0.206 40.657 40.800 0.105 0.000 0.973 103 D HN 0.583 nan 8.370 nan 0.000 0.460 104 H N -1.637 117.455 119.070 0.036 0.000 2.512 104 H HA 0.371 4.927 4.556 0.000 0.000 0.279 104 H C 1.302 176.644 175.328 0.023 0.000 0.999 104 H CA 0.330 56.392 56.048 0.022 0.000 1.283 104 H CB 0.098 29.870 29.762 0.015 0.000 1.421 104 H HN 0.152 nan 8.280 nan 0.000 0.554 114 P HA -0.261 nan 4.420 nan 0.000 0.217 114 P C 1.414 178.677 177.300 -0.061 0.000 1.151 114 P CA 1.606 64.585 63.100 -0.201 0.000 0.849 114 P CB 0.064 31.573 31.700 -0.318 0.000 0.787 115 C N -1.760 117.508 119.300 -0.053 0.000 2.429 115 C HA -0.092 4.368 4.460 0.000 0.000 0.277 115 C C 2.169 177.165 174.990 0.010 0.000 1.262 115 C CA 0.877 59.888 59.018 -0.012 0.000 1.733 115 C CB -1.771 25.958 27.740 -0.018 0.000 2.010 115 C HN 0.136 nan 8.230 nan 0.000 0.483 116 D N 1.491 121.893 120.400 0.004 0.000 2.144 116 D HA -0.013 4.627 4.640 0.000 0.000 0.200 116 D C 2.079 178.418 176.300 0.064 0.000 0.978 116 D CA 1.263 55.278 54.000 0.025 0.000 0.833 116 D CB -0.402 40.408 40.800 0.016 0.000 0.961 116 D HN 0.591 nan 8.370 nan 0.000 0.470 117 I N 1.054 121.657 120.570 0.056 0.000 2.252 117 I HA -0.209 3.961 4.170 0.000 0.000 0.245 117 I C 2.467 178.660 176.117 0.127 0.000 1.102 117 I CA 0.938 62.287 61.300 0.082 0.000 1.385 117 I CB -0.241 37.777 38.000 0.029 0.000 1.064 117 I HN -0.086 nan 8.210 nan 0.000 0.414 118 A N 1.049 123.944 122.820 0.125 0.000 1.908 118 A HA -0.147 4.173 4.320 0.000 0.000 0.218 118 A C 2.446 180.138 177.584 0.180 0.000 1.181 118 A CA 2.011 54.163 52.037 0.192 0.000 0.627 118 A CB -1.484 17.610 19.000 0.158 0.000 0.818 118 A HN 0.465 nan 8.150 nan 0.000 0.445 119 G N -0.427 108.443 108.800 0.116 0.000 2.422 119 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 119 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 119 G C 1.529 176.523 174.900 0.158 0.000 1.146 119 G CA 0.963 46.117 45.100 0.091 0.000 0.769 119 G HN 0.433 nan 8.290 nan 0.000 0.547 120 L N -0.174 121.183 121.223 0.223 0.000 2.156 120 L HA 0.078 4.418 4.340 0.000 0.000 0.208 120 L C 2.859 180.067 176.870 0.563 0.000 1.095 120 L CA 0.255 55.330 54.840 0.392 0.000 0.770 120 L CB -0.315 42.045 42.059 0.503 0.000 0.914 120 L HN 0.194 nan 8.230 nan 0.000 0.439 121 L N -0.181 121.303 121.223 0.435 0.000 2.017 121 L HA -0.248 4.092 4.340 0.000 0.000 0.208 121 L C 2.664 179.875 176.870 0.568 0.000 1.073 121 L CA 1.545 56.653 54.840 0.447 0.000 0.745 121 L CB -0.428 41.898 42.059 0.444 0.000 0.894 121 L HN 0.209 nan 8.230 nan 0.000 0.432 122 K N -0.262 120.404 120.400 0.443 0.000 2.009 122 K HA -0.265 4.055 4.320 0.000 0.000 0.210 122 K C 2.462 179.252 176.600 0.317 0.000 1.049 122 K CA 2.071 58.544 56.287 0.310 0.000 0.929 122 K CB -0.548 31.972 32.500 0.034 0.000 0.714 122 K HN 0.385 nan 8.250 nan 0.000 0.440 123 Q N 0.915 120.875 119.800 0.268 0.000 2.170 123 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 123 Q C 1.800 178.014 176.000 0.357 0.000 0.976 123 Q CA 1.848 57.785 55.803 0.222 0.000 0.858 123 Q CB -1.128 27.654 28.738 0.075 0.000 0.907 123 Q HN 0.441 nan 8.270 nan 0.000 0.433 124 F N 0.073 120.221 119.950 0.330 0.000 2.095 124 F HA -0.092 4.435 4.527 0.000 0.000 0.298 124 F C 1.862 177.604 175.800 -0.096 0.000 1.104 124 F CA 1.937 59.969 58.000 0.053 0.000 1.232 124 F CB -0.165 38.745 39.000 -0.149 0.000 0.987 124 F HN 0.282 nan 8.300 nan 0.000 0.475 125 F N 0.230 120.275 119.950 0.158 0.000 2.206 125 F HA 0.035 4.563 4.527 0.000 0.000 0.298 125 F C 2.816 178.612 175.800 -0.006 0.000 1.090 125 F CA 1.575 59.590 58.000 0.025 0.000 1.323 125 F CB -1.402 37.677 39.000 0.131 0.000 1.028 125 F HN -0.099 nan 8.300 nan 0.000 0.492 126 R N 0.638 121.262 120.500 0.206 0.000 2.189 126 R HA -0.062 4.278 4.340 0.000 0.000 0.223 126 R C 1.652 177.976 176.300 0.040 0.000 1.092 126 R CA 1.782 57.954 56.100 0.121 0.000 0.989 126 R CB -1.438 28.926 30.300 0.107 0.000 0.876 126 R HN 0.450 nan 8.270 nan 0.000 0.457 127 E N -0.352 119.841 120.200 -0.012 0.000 2.481 127 E HA 0.227 4.577 4.350 0.000 0.000 0.198 127 E C -0.357 176.157 176.600 -0.144 0.000 1.027 127 E CA -0.449 55.920 56.400 -0.051 0.000 0.900 127 E CB 0.179 29.885 29.700 0.010 0.000 0.993 127 E HN 0.467 nan 8.360 nan 0.000 0.482 128 L N 1.848 122.946 121.223 -0.209 0.000 2.485 128 L HA 0.001 4.341 4.340 0.000 0.000 0.275 128 L C -1.436 175.337 176.870 -0.163 0.000 1.207 128 L CA -1.129 53.542 54.840 -0.280 0.000 0.855 128 L CB 0.150 42.046 42.059 -0.272 0.000 1.114 128 L HN -0.134 nan 8.230 nan 0.000 0.485 129 P HA -0.139 nan 4.420 nan 0.000 0.215 129 P C 0.197 177.454 177.300 -0.072 0.000 1.157 129 P CA 1.544 64.576 63.100 -0.114 0.000 0.874 129 P CB 0.178 31.800 31.700 -0.130 0.000 0.790 130 E N -0.536 119.619 120.200 -0.075 0.000 2.244 130 E HA 0.461 4.811 4.350 0.000 0.000 0.266 130 E C -2.761 173.853 176.600 0.023 0.000 0.914 130 E CA -2.759 53.629 56.400 -0.019 0.000 0.794 130 E CB -0.227 29.466 29.700 -0.012 0.000 1.210 130 E HN 0.005 nan 8.360 nan 0.000 0.414 131 P HA 0.173 nan 4.420 nan 0.000 0.268 131 P C 0.651 178.070 177.300 0.199 0.000 1.205 131 P CA -0.175 63.018 63.100 0.155 0.000 0.771 131 P CB 1.019 32.846 31.700 0.213 0.000 0.858 132 I N 2.739 123.472 120.570 0.272 0.000 2.361 132 I HA -0.129 4.041 4.170 0.000 0.000 0.251 132 I C 0.738 177.021 176.117 0.277 0.000 1.133 132 I CA 1.052 62.558 61.300 0.343 0.000 1.413 132 I CB 0.081 38.353 38.000 0.453 0.000 1.073 132 I HN 0.233 nan 8.210 nan 0.000 0.424 133 L N 3.956 125.343 121.223 0.273 0.000 2.282 133 L HA 0.331 4.671 4.340 0.000 0.000 0.287 133 L C -2.157 174.901 176.870 0.313 0.000 1.075 133 L CA -2.001 53.009 54.840 0.283 0.000 0.839 133 L CB 0.106 42.334 42.059 0.281 0.000 1.219 133 L HN -0.002 nan 8.230 nan 0.000 0.434 134 P HA 0.018 nan 4.420 nan 0.000 0.269 134 P C 0.422 177.492 177.300 -0.382 0.000 1.209 134 P CA -0.169 62.910 63.100 -0.034 0.000 0.776 134 P CB 1.438 33.140 31.700 0.004 0.000 0.876 135 A N 3.553 126.092 122.820 -0.469 0.000 1.908 135 A HA -0.211 4.109 4.320 0.000 0.000 0.218 135 A C 1.732 179.031 177.584 -0.475 0.000 1.181 135 A CA 2.010 53.593 52.037 -0.756 0.000 0.627 135 A CB -1.455 17.381 19.000 -0.274 0.000 0.818 135 A HN 0.703 nan 8.150 nan 0.000 0.445 136 D N -0.223 120.042 120.400 -0.224 0.000 2.384 136 D HA -0.113 4.527 4.640 0.000 0.000 0.222 136 D C 1.347 177.612 176.300 -0.059 0.000 0.976 136 D CA 0.843 54.784 54.000 -0.099 0.000 0.915 136 D CB -0.214 40.556 40.800 -0.051 0.000 0.896 136 D HN 0.518 nan 8.370 nan 0.000 0.523 137 L N -0.783 120.395 121.223 -0.074 0.000 2.766 137 L HA 0.171 4.511 4.340 0.000 0.000 0.242 137 L C 1.930 178.873 176.870 0.122 0.000 1.136 137 L CA -0.229 54.627 54.840 0.027 0.000 0.933 137 L CB -0.067 42.022 42.059 0.050 0.000 1.241 137 L HN 0.000 nan 8.230 nan 0.000 0.522 138 H N 0.119 119.206 119.070 0.028 0.000 2.326 138 H HA -0.139 4.417 4.556 0.000 0.000 0.301 138 H C 1.754 177.094 175.328 0.021 0.000 1.081 138 H CA 1.196 57.261 56.048 0.028 0.000 1.334 138 H CB 0.473 30.255 29.762 0.033 0.000 1.385 138 H HN 0.323 nan 8.280 nan 0.000 0.504 139 E N 0.696 120.986 120.200 0.150 0.000 2.058 139 E HA -0.193 4.157 4.350 0.000 0.000 0.194 139 E C 2.531 179.169 176.600 0.062 0.000 0.997 139 E CA 0.718 57.169 56.400 0.085 0.000 0.801 139 E CB -0.085 29.651 29.700 0.060 0.000 0.746 139 E HN 0.441 nan 8.360 nan 0.000 0.450 140 A N 1.122 123.979 122.820 0.061 0.000 1.908 140 A HA -0.191 4.129 4.320 0.000 0.000 0.218 140 A C 2.197 179.799 177.584 0.031 0.000 1.181 140 A CA 1.226 53.289 52.037 0.044 0.000 0.627 140 A CB -0.671 18.354 19.000 0.041 0.000 0.818 140 A HN 0.153 nan 8.150 nan 0.000 0.445 141 L N -0.797 120.453 121.223 0.045 0.000 2.093 141 L HA -0.181 4.159 4.340 0.000 0.000 0.208 141 L C 3.167 180.040 176.870 0.004 0.000 1.085 141 L CA 1.098 55.950 54.840 0.019 0.000 0.755 141 L CB -0.739 41.342 42.059 0.036 0.000 0.904 141 L HN 0.494 nan 8.230 nan 0.000 0.435 142 L N 0.070 121.305 121.223 0.021 0.000 1.989 142 L HA -0.230 4.110 4.340 0.000 0.000 0.211 142 L C 3.044 179.917 176.870 0.006 0.000 1.071 142 L CA 3.098 57.946 54.840 0.012 0.000 0.749 142 L CB -2.124 39.950 42.059 0.025 0.000 0.890 142 L HN 0.377 nan 8.230 nan 0.000 0.431 143 K N -0.328 120.079 120.400 0.013 0.000 2.103 143 K HA 0.134 4.454 4.320 0.000 0.000 0.207 143 K C 2.548 179.143 176.600 -0.008 0.000 1.048 143 K CA 2.332 58.626 56.287 0.011 0.000 0.930 143 K CB -1.498 31.016 32.500 0.023 0.000 0.716 143 K HN 1.309 nan 8.250 nan 0.000 0.444 144 A N 0.319 123.122 122.820 -0.029 0.000 1.972 144 A HA -0.172 4.148 4.320 0.000 0.000 0.219 144 A C 2.316 179.856 177.584 -0.074 0.000 1.169 144 A CA 1.901 53.889 52.037 -0.080 0.000 0.635 144 A CB -0.259 18.671 19.000 -0.115 0.000 0.810 144 A HN 0.556 nan 8.150 nan 0.000 0.446 145 Q N -0.267 119.507 119.800 -0.044 0.000 2.436 145 Q HA -0.009 4.331 4.340 0.000 0.000 0.209 145 Q C 1.528 177.516 176.000 -0.020 0.000 0.965 145 Q CA 1.106 56.889 55.803 -0.033 0.000 0.910 145 Q CB -0.160 28.566 28.738 -0.020 0.000 0.980 145 Q HN 0.795 nan 8.270 nan 0.000 0.491 146 Q N -0.896 118.895 119.800 -0.015 0.000 2.247 146 Q HA 0.220 4.560 4.340 0.000 0.000 0.204 146 Q C -0.153 175.846 176.000 -0.001 0.000 0.872 146 Q CA -0.201 55.600 55.803 -0.004 0.000 0.951 146 Q CB 0.680 29.421 28.738 0.004 0.000 1.099 146 Q HN 0.283 nan 8.270 nan 0.000 0.501 147 L N -0.046 121.169 121.223 -0.013 0.000 2.490 147 L HA 0.328 4.668 4.340 0.000 0.000 0.245 147 L C 1.066 177.935 176.870 -0.001 0.000 1.185 147 L CA -0.680 54.158 54.840 -0.003 0.000 0.813 147 L CB 0.134 42.175 42.059 -0.030 0.000 1.233 147 L HN 0.112 nan 8.230 nan 0.000 0.489 148 G N -1.009 107.800 108.800 0.015 0.000 2.647 148 G HA2 0.233 4.193 3.960 0.000 0.000 0.234 148 G HA3 0.233 4.193 3.960 0.000 0.000 0.234 148 G C 1.017 175.918 174.900 0.003 0.000 1.252 148 G CA 0.279 45.389 45.100 0.016 0.000 0.846 148 G HN 0.907 nan 8.290 nan 0.000 0.589 149 T N -0.322 114.237 114.554 0.008 0.000 2.685 149 T HA -0.013 4.337 4.350 0.000 0.000 0.268 149 T C 2.151 176.852 174.700 0.001 0.000 1.034 149 T CA 3.094 65.199 62.100 0.008 0.000 1.149 149 T CB -0.524 68.355 68.868 0.018 0.000 0.860 149 T HN 0.855 nan 8.240 nan 0.000 0.449 150 E N 0.818 121.021 120.200 0.005 0.000 2.340 150 E HA 0.161 4.511 4.350 0.000 0.000 0.194 150 E C 1.937 178.520 176.600 -0.029 0.000 0.996 150 E CA 0.983 57.382 56.400 -0.003 0.000 0.869 150 E CB -0.253 29.460 29.700 0.022 0.000 0.835 150 E HN 0.844 nan 8.360 nan 0.000 0.493 151 E N 0.417 120.609 120.200 -0.014 0.000 2.230 151 E HA 0.057 4.407 4.350 0.000 0.000 0.192 151 E C 1.943 178.404 176.600 -0.232 0.000 0.987 151 E CA 0.815 57.188 56.400 -0.045 0.000 0.841 151 E CB 0.045 29.801 29.700 0.092 0.000 0.783 151 E HN 0.439 nan 8.360 nan 0.000 0.481 152 K N 0.811 121.118 120.400 -0.155 0.000 2.032 152 K HA -0.219 4.101 4.320 0.000 0.000 0.218 152 K C 1.760 178.224 176.600 -0.228 0.000 1.054 152 K CA 1.872 58.058 56.287 -0.167 0.000 0.941 152 K CB -0.190 32.254 32.500 -0.093 0.000 0.720 152 K HN 0.117 nan 8.250 nan 0.000 0.449 153 N N 0.723 119.277 118.700 -0.243 0.000 2.142 153 N HA -0.131 4.609 4.740 0.000 0.000 0.186 153 N C 1.547 176.839 175.510 -0.363 0.000 1.023 153 N CA 1.214 54.036 53.050 -0.379 0.000 0.852 153 N CB -0.148 37.948 38.487 -0.652 0.000 0.998 153 N HN 0.252 nan 8.380 nan 0.000 0.424 154 K N 1.011 121.238 120.400 -0.289 0.000 2.057 154 K HA -0.002 4.318 4.320 0.000 0.000 0.207 154 K C 2.112 178.587 176.600 -0.209 0.000 1.049 154 K CA 1.337 57.516 56.287 -0.180 0.000 0.931 154 K CB -0.130 32.357 32.500 -0.022 0.000 0.714 154 K HN 0.137 nan 8.250 nan 0.000 0.440 155 A N 1.082 123.648 122.820 -0.423 0.000 1.897 155 A HA -0.104 4.217 4.320 0.000 0.000 0.215 155 A C 2.258 179.718 177.584 -0.206 0.000 1.181 155 A CA 1.747 53.528 52.037 -0.428 0.000 0.620 155 A CB -0.883 17.688 19.000 -0.715 0.000 0.821 155 A HN 0.234 nan 8.150 nan 0.000 0.443 156 T N 0.835 115.267 114.554 -0.203 0.000 2.684 156 T HA -0.150 4.200 4.350 0.000 0.000 0.267 156 T C 1.805 176.427 174.700 -0.129 0.000 1.036 156 T CA 1.642 63.656 62.100 -0.144 0.000 1.148 156 T CB -0.439 68.341 68.868 -0.148 0.000 0.863 156 T HN 0.357 nan 8.240 nan 0.000 0.436 157 L N 0.189 121.321 121.223 -0.153 0.000 2.093 157 L HA -0.014 4.327 4.340 0.000 0.000 0.208 157 L C 2.544 179.358 176.870 -0.094 0.000 1.085 157 L CA 0.936 55.699 54.840 -0.127 0.000 0.755 157 L CB -0.587 41.385 42.059 -0.145 0.000 0.904 157 L HN 0.247 nan 8.230 nan 0.000 0.435 158 L N -0.473 120.705 121.223 -0.075 0.000 2.012 158 L HA -0.268 4.072 4.340 0.000 0.000 0.210 158 L C 2.554 179.401 176.870 -0.037 0.000 1.073 158 L CA 1.410 56.224 54.840 -0.043 0.000 0.748 158 L CB -0.451 41.631 42.059 0.038 0.000 0.891 158 L HN 0.279 nan 8.230 nan 0.000 0.431 159 L N -0.400 120.802 121.223 -0.034 0.000 2.079 159 L HA -0.224 4.116 4.340 0.000 0.000 0.210 159 L C 2.872 179.726 176.870 -0.026 0.000 1.081 159 L CA 1.540 56.367 54.840 -0.020 0.000 0.752 159 L CB -0.585 41.463 42.059 -0.018 0.000 0.896 159 L HN 0.418 nan 8.230 nan 0.000 0.433 160 S N -1.145 114.526 115.700 -0.049 0.000 2.419 160 S HA -0.204 4.267 4.470 0.000 0.000 0.235 160 S C 1.842 176.413 174.600 -0.048 0.000 1.019 160 S CA 1.233 59.402 58.200 -0.051 0.000 0.982 160 S CB -0.922 62.228 63.200 -0.084 0.000 0.789 160 S HN 0.495 nan 8.310 nan 0.000 0.490 161 C N 0.971 120.237 119.300 -0.057 0.000 2.522 161 C HA 0.369 4.829 4.460 0.000 0.000 0.271 161 C C 2.046 177.009 174.990 -0.045 0.000 1.425 161 C CA -0.127 58.852 59.018 -0.065 0.000 1.751 161 C CB -1.681 26.005 27.740 -0.091 0.000 1.775 161 C HN 0.597 nan 8.230 nan 0.000 0.557 162 L N -0.025 121.183 121.223 -0.025 0.000 2.592 162 L HA 0.191 4.532 4.340 0.000 0.000 0.227 162 L C 0.602 177.476 176.870 0.008 0.000 1.127 162 L CA 0.156 54.991 54.840 -0.008 0.000 0.884 162 L CB -0.203 41.856 42.059 0.001 0.000 1.065 162 L HN 0.284 nan 8.230 nan 0.000 0.457 163 L N 0.310 121.538 121.223 0.008 0.000 2.452 163 L HA 0.298 4.638 4.340 0.000 0.000 0.267 163 L C 0.964 177.854 176.870 0.034 0.000 1.188 163 L CA -0.387 54.473 54.840 0.032 0.000 0.821 163 L CB 0.405 42.486 42.059 0.037 0.000 1.102 163 L HN -0.001 nan 8.230 nan 0.000 0.470 164 A N 1.314 124.173 122.820 0.065 0.000 2.483 164 A HA 0.027 4.347 4.320 0.000 0.000 0.238 164 A C 0.940 178.572 177.584 0.080 0.000 1.070 164 A CA -0.346 51.740 52.037 0.081 0.000 0.770 164 A CB 0.063 19.136 19.000 0.121 0.000 1.008 164 A HN 0.894 nan 8.150 nan 0.000 0.497 165 D N 0.236 120.688 120.400 0.086 0.000 2.133 165 D HA -0.222 4.418 4.640 0.000 0.000 0.195 165 D C 1.479 177.880 176.300 0.170 0.000 0.997 165 D CA 2.148 56.204 54.000 0.094 0.000 0.840 165 D CB -0.347 40.526 40.800 0.122 0.000 0.947 165 D HN 0.851 nan 8.370 nan 0.000 0.452 166 H N 0.561 119.696 119.070 0.110 0.000 2.389 166 H HA -0.053 4.503 4.556 0.000 0.000 0.299 166 H C 1.640 177.016 175.328 0.079 0.000 1.081 166 H CA 1.499 57.618 56.048 0.120 0.000 1.345 166 H CB 0.366 30.185 29.762 0.095 0.000 1.393 166 H HN 0.002 nan 8.280 nan 0.000 0.520 167 T N 0.497 115.091 114.554 0.066 0.000 2.746 167 T HA -0.106 4.244 4.350 0.000 0.000 0.267 167 T C 2.265 176.962 174.700 -0.006 0.000 1.039 167 T CA 1.164 63.274 62.100 0.018 0.000 1.142 167 T CB -0.335 68.619 68.868 0.143 0.000 0.866 167 T HN 0.116 nan 8.240 nan 0.000 0.444 168 V N 0.821 120.719 119.914 -0.026 0.000 2.332 168 V HA -0.230 3.890 4.120 0.000 0.000 0.248 168 V C 2.157 178.182 176.094 -0.114 0.000 1.055 168 V CA 1.873 64.117 62.300 -0.093 0.000 1.038 168 V CB -0.623 31.076 31.823 -0.205 0.000 0.651 168 V HN 0.615 nan 8.190 nan 0.000 0.450 169 H N -1.224 117.855 119.070 0.015 0.000 2.395 169 H HA -0.076 4.480 4.556 0.000 0.000 0.299 169 H C 2.184 177.545 175.328 0.056 0.000 1.070 169 H CA 1.547 57.626 56.048 0.051 0.000 1.356 169 H CB 0.016 29.794 29.762 0.026 0.000 1.401 169 H HN 0.236 nan 8.280 nan 0.000 0.524 170 V N 0.667 120.581 119.914 0.000 0.000 2.358 170 V HA -0.228 3.892 4.120 0.000 0.000 0.246 170 V C 2.320 178.533 176.094 0.198 0.000 1.047 170 V CA 1.501 63.793 62.300 -0.014 0.000 1.035 170 V CB -0.454 31.190 31.823 -0.298 0.000 0.658 170 V HN 0.379 nan 8.190 nan 0.000 0.452 171 L N -0.731 120.613 121.223 0.201 0.000 2.093 171 L HA -0.138 4.202 4.340 0.000 0.000 0.208 171 L C 2.816 179.924 176.870 0.396 0.000 1.085 171 L CA 1.440 56.493 54.840 0.355 0.000 0.755 171 L CB -0.512 41.744 42.059 0.328 0.000 0.904 171 L HN 0.241 nan 8.230 nan 0.000 0.435 172 R N -1.017 119.654 120.500 0.286 0.000 2.083 172 R HA -0.253 4.088 4.340 0.000 0.000 0.237 172 R C 2.296 178.768 176.300 0.287 0.000 1.137 172 R CA 2.083 58.377 56.100 0.323 0.000 0.951 172 R CB -0.588 29.930 30.300 0.363 0.000 0.851 172 R HN 0.270 nan 8.270 nan 0.000 0.434 173 Y N 0.252 120.595 120.300 0.071 0.000 2.114 173 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 173 Y C 2.044 177.876 175.900 -0.114 0.000 1.143 173 Y CA 1.646 59.560 58.100 -0.310 0.000 1.135 173 Y CB -0.441 37.885 38.460 -0.223 0.000 0.980 173 Y HN -0.006 nan 8.280 nan 0.000 0.499 174 F N -0.495 119.397 119.950 -0.096 0.000 2.146 174 F HA -0.156 4.371 4.527 0.000 0.000 0.298 174 F C 1.749 177.365 175.800 -0.308 0.000 1.096 174 F CA 1.399 59.261 58.000 -0.230 0.000 1.275 174 F CB -0.874 38.030 39.000 -0.159 0.000 1.008 174 F HN 0.052 nan 8.300 nan 0.000 0.480 175 F N 0.377 120.216 119.950 -0.186 0.000 2.293 175 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 175 F C 2.273 177.918 175.800 -0.258 0.000 1.086 175 F CA 1.373 59.214 58.000 -0.266 0.000 1.375 175 F CB -1.080 37.855 39.000 -0.108 0.000 1.045 175 F HN 0.076 nan 8.300 nan 0.000 0.516 176 N N 0.302 118.951 118.700 -0.085 0.000 2.084 176 N HA -0.266 4.474 4.740 0.000 0.000 0.190 176 N C 1.892 177.258 175.510 -0.241 0.000 1.030 176 N CA 1.430 54.402 53.050 -0.131 0.000 0.849 176 N CB -0.592 37.803 38.487 -0.152 0.000 1.012 176 N HN 0.187 nan 8.380 nan 0.000 0.423 177 F N 1.016 120.659 119.950 -0.511 0.000 2.065 177 F HA -0.104 4.423 4.527 0.000 0.000 0.298 177 F C 1.870 177.384 175.800 -0.477 0.000 1.112 177 F CA 1.464 59.158 58.000 -0.509 0.000 1.212 177 F CB -0.441 38.190 39.000 -0.614 0.000 0.975 177 F HN 0.096 nan 8.300 nan 0.000 0.476 178 L N 0.080 120.885 121.223 -0.696 0.000 2.083 178 L HA -0.197 4.143 4.340 0.000 0.000 0.209 178 L C 2.754 179.347 176.870 -0.463 0.000 1.083 178 L CA 1.623 56.031 54.840 -0.719 0.000 0.752 178 L CB -0.771 40.815 42.059 -0.789 0.000 0.899 178 L HN 0.167 nan 8.230 nan 0.000 0.433 179 R N 0.541 120.851 120.500 -0.316 0.000 2.091 179 R HA -0.190 4.150 4.340 0.000 0.000 0.238 179 R C 2.031 178.184 176.300 -0.245 0.000 1.136 179 R CA 1.847 57.821 56.100 -0.209 0.000 0.959 179 R CB -0.175 30.049 30.300 -0.127 0.000 0.856 179 R HN 0.364 nan 8.270 nan 0.000 0.437 180 N N 0.285 118.797 118.700 -0.313 0.000 2.104 180 N HA -0.142 4.598 4.740 0.000 0.000 0.190 180 N C 1.777 177.091 175.510 -0.327 0.000 1.024 180 N CA 1.507 54.378 53.050 -0.298 0.000 0.853 180 N CB -0.332 37.971 38.487 -0.306 0.000 1.008 180 N HN 0.085 nan 8.380 nan 0.000 0.424 181 V N 1.019 120.645 119.914 -0.479 0.000 2.358 181 V HA -0.193 3.927 4.120 0.000 0.000 0.246 181 V C 2.498 178.459 176.094 -0.221 0.000 1.047 181 V CA 1.885 63.959 62.300 -0.376 0.000 1.035 181 V CB -0.919 30.628 31.823 -0.461 0.000 0.658 181 V HN 0.455 nan 8.190 nan 0.000 0.452 182 S N 0.536 116.109 115.700 -0.212 0.000 2.368 182 S HA -0.171 4.299 4.470 0.000 0.000 0.225 182 S C 1.958 176.492 174.600 -0.111 0.000 1.030 182 S CA 1.630 59.749 58.200 -0.135 0.000 0.999 182 S CB -0.740 62.388 63.200 -0.121 0.000 0.844 182 S HN 0.521 nan 8.310 nan 0.000 0.459 183 L N 0.312 121.461 121.223 -0.123 0.000 2.275 183 L HA 0.117 4.457 4.340 0.000 0.000 0.215 183 L C 2.298 179.123 176.870 -0.076 0.000 1.119 183 L CA 0.858 55.641 54.840 -0.095 0.000 0.790 183 L CB -0.320 41.681 42.059 -0.096 0.000 0.919 183 L HN 0.257 nan 8.230 nan 0.000 0.443 184 R N -0.616 119.835 120.500 -0.081 0.000 2.586 184 R HA 0.057 4.397 4.340 0.000 0.000 0.306 184 R C 1.866 178.141 176.300 -0.041 0.000 1.079 184 R CA 0.266 56.334 56.100 -0.054 0.000 1.083 184 R CB 0.187 30.458 30.300 -0.049 0.000 1.306 184 R HN 0.263 nan 8.270 nan 0.000 0.567 185 S N -1.070 114.602 115.700 -0.047 0.000 2.547 185 S HA -0.083 4.387 4.470 0.000 0.000 0.235 185 S C 1.665 176.254 174.600 -0.018 0.000 0.980 185 S CA 0.849 59.029 58.200 -0.034 0.000 0.941 185 S CB 0.080 63.259 63.200 -0.036 0.000 0.763 185 S HN 0.119 nan 8.310 nan 0.000 0.532 186 S N 2.195 117.885 115.700 -0.017 0.000 2.383 186 S HA -0.119 4.351 4.470 0.000 0.000 0.229 186 S C 1.815 176.416 174.600 0.002 0.000 1.030 186 S CA 1.691 59.886 58.200 -0.008 0.000 1.002 186 S CB -0.251 62.943 63.200 -0.011 0.000 0.829 186 S HN 0.789 nan 8.310 nan 0.000 0.467 187 E N 1.099 121.305 120.200 0.010 0.000 2.099 187 E HA -0.025 4.325 4.350 0.000 0.000 0.191 187 E C 1.741 178.362 176.600 0.036 0.000 0.962 187 E CA 1.019 57.439 56.400 0.034 0.000 0.826 187 E CB -0.138 29.601 29.700 0.064 0.000 0.788 187 E HN 0.675 nan 8.360 nan 0.000 0.461 188 N N 0.029 118.740 118.700 0.019 0.000 2.392 188 N HA 0.011 4.751 4.740 0.000 0.000 0.177 188 N C 0.750 176.261 175.510 0.002 0.000 1.066 188 N CA 1.128 54.182 53.050 0.008 0.000 0.895 188 N CB -0.058 38.421 38.487 -0.013 0.000 0.988 188 N HN 0.042 nan 8.380 nan 0.000 0.457 189 K N -0.297 120.103 120.400 -0.001 0.000 3.160 189 K HA -0.147 4.173 4.320 0.000 0.000 0.280 189 K C 0.132 176.732 176.600 -0.001 0.000 1.154 189 K CA 1.745 58.032 56.287 -0.001 0.000 0.822 189 K CB -2.840 29.663 32.500 0.005 0.000 1.239 189 K HN 0.351 nan 8.250 nan 0.000 0.489 190 M N 2.396 121.991 119.600 -0.008 0.000 2.325 190 M HA 0.256 4.736 4.480 0.000 0.000 0.305 190 M C -0.015 176.273 176.300 -0.021 0.000 1.047 190 M CA -1.305 53.992 55.300 -0.004 0.000 0.981 190 M CB 0.208 32.810 32.600 0.003 0.000 1.307 190 M HN 0.539 nan 8.290 nan 0.000 0.418 191 D N 0.834 121.225 120.400 -0.015 0.000 2.372 191 D HA 0.076 4.716 4.640 0.000 0.000 0.243 191 D C 1.056 177.348 176.300 -0.014 0.000 1.297 191 D CA -0.097 53.889 54.000 -0.023 0.000 0.958 191 D CB 0.501 41.291 40.800 -0.017 0.000 1.114 191 D HN 0.412 nan 8.370 nan 0.000 0.496 192 S N -0.958 114.730 115.700 -0.020 0.000 2.406 192 S HA -0.182 4.288 4.470 0.000 0.000 0.228 192 S C 1.919 176.535 174.600 0.027 0.000 1.020 192 S CA 0.917 59.113 58.200 -0.007 0.000 0.965 192 S CB -1.015 62.171 63.200 -0.022 0.000 0.798 192 S HN 0.626 nan 8.310 nan 0.000 0.488 193 S N 3.190 118.903 115.700 0.022 0.000 2.359 193 S HA -0.216 4.254 4.470 0.000 0.000 0.224 193 S C 1.660 176.287 174.600 0.045 0.000 1.035 193 S CA 1.459 59.679 58.200 0.033 0.000 1.018 193 S CB -1.217 61.996 63.200 0.023 0.000 0.876 193 S HN 0.676 nan 8.310 nan 0.000 0.448 194 N N 1.854 120.577 118.700 0.038 0.000 2.043 194 N HA 0.006 4.746 4.740 0.000 0.000 0.193 194 N C 1.828 177.386 175.510 0.081 0.000 1.037 194 N CA 1.680 54.757 53.050 0.045 0.000 0.851 194 N CB -0.498 38.008 38.487 0.031 0.000 1.027 194 N HN 0.317 nan 8.380 nan 0.000 0.422 195 L N 0.508 121.791 121.223 0.099 0.000 2.046 195 L HA -0.153 4.187 4.340 0.000 0.000 0.208 195 L C 2.523 179.553 176.870 0.267 0.000 1.077 195 L CA 0.946 55.907 54.840 0.203 0.000 0.747 195 L CB -0.553 41.578 42.059 0.119 0.000 0.896 195 L HN 0.246 nan 8.230 nan 0.000 0.432 196 A N 0.153 123.074 122.820 0.169 0.000 1.877 196 A HA -0.194 4.127 4.320 0.000 0.000 0.216 196 A C 2.346 180.023 177.584 0.155 0.000 1.186 196 A CA 2.106 54.247 52.037 0.173 0.000 0.620 196 A CB -1.026 18.044 19.000 0.117 0.000 0.822 196 A HN 0.332 nan 8.150 nan 0.000 0.443 197 V N -1.887 118.089 119.914 0.104 0.000 2.626 197 V HA -0.152 3.968 4.120 0.000 0.000 0.252 197 V C 2.138 178.265 176.094 0.056 0.000 1.067 197 V CA 1.929 64.269 62.300 0.068 0.000 1.081 197 V CB -0.757 31.091 31.823 0.042 0.000 0.686 197 V HN 0.474 nan 8.190 nan 0.000 0.468 198 I N -0.959 119.647 120.570 0.061 0.000 2.193 198 I HA -0.049 4.121 4.170 0.000 0.000 0.240 198 I C 2.351 178.430 176.117 -0.063 0.000 1.084 198 I CA 1.848 63.129 61.300 -0.032 0.000 1.365 198 I CB -0.311 37.633 38.000 -0.093 0.000 1.064 198 I HN 0.237 nan 8.210 nan 0.000 0.410 199 F N 0.608 120.603 119.950 0.075 0.000 2.512 199 F HA 0.056 4.583 4.527 0.000 0.000 0.296 199 F C 2.474 178.319 175.800 0.075 0.000 1.110 199 F CA 0.776 58.831 58.000 0.092 0.000 1.446 199 F CB -0.550 38.510 39.000 0.099 0.000 1.092 199 F HN -0.043 nan 8.300 nan 0.000 0.554 200 A N 1.361 124.313 122.820 0.220 0.000 1.869 200 A HA -0.202 4.118 4.320 0.000 0.000 0.218 200 A C -0.197 177.445 177.584 0.097 0.000 1.203 200 A CA 1.963 54.085 52.037 0.142 0.000 0.638 200 A CB -2.140 16.915 19.000 0.092 0.000 0.831 200 A HN 0.191 nan 8.150 nan 0.000 0.450 201 P HA -0.113 nan 4.420 nan 0.000 0.222 201 P C 0.704 178.051 177.300 0.080 0.000 1.147 201 P CA 1.122 64.254 63.100 0.053 0.000 0.790 201 P CB -0.280 31.440 31.700 0.033 0.000 0.780 202 N N -0.572 118.197 118.700 0.114 0.000 2.333 202 N HA 0.030 4.771 4.740 0.000 0.000 0.178 202 N C 1.825 177.458 175.510 0.204 0.000 1.018 202 N CA 0.736 53.887 53.050 0.169 0.000 0.882 202 N CB -0.345 38.272 38.487 0.217 0.000 0.984 202 N HN 0.235 nan 8.380 nan 0.000 0.434 203 L N 0.599 121.922 121.223 0.167 0.000 2.131 203 L HA 0.043 4.383 4.340 0.000 0.000 0.206 203 L C 1.942 178.903 176.870 0.150 0.000 1.087 203 L CA 0.712 55.630 54.840 0.129 0.000 0.767 203 L CB -0.093 42.029 42.059 0.106 0.000 0.917 203 L HN 0.042 nan 8.230 nan 0.000 0.441 204 L N -1.489 119.791 121.223 0.095 0.000 2.477 204 L HA 0.065 4.405 4.340 0.000 0.000 0.220 204 L C 0.601 177.544 176.870 0.123 0.000 1.106 204 L CA 0.101 54.959 54.840 0.029 0.000 0.851 204 L CB 0.006 41.949 42.059 -0.193 0.000 0.994 204 L HN 0.252 nan 8.230 nan 0.000 0.462 205 Q N 0.475 120.342 119.800 0.113 0.000 2.468 205 Q HA -0.160 4.180 4.340 0.000 0.000 0.289 205 Q C -0.092 175.957 176.000 0.082 0.000 1.299 205 Q CA 0.515 56.380 55.803 0.103 0.000 0.838 205 Q CB -1.730 27.076 28.738 0.113 0.000 1.195 205 Q HN 0.429 nan 8.270 nan 0.000 0.456 215 S N 2.707 118.412 115.700 0.008 0.000 2.359 215 S HA -0.149 4.322 4.470 0.000 0.000 0.224 215 S C 1.590 176.195 174.600 0.009 0.000 1.035 215 S CA 1.811 60.016 58.200 0.008 0.000 1.018 215 S CB -0.515 62.689 63.200 0.007 0.000 0.876 215 S HN 0.401 nan 8.310 nan 0.000 0.448 216 N N 0.455 119.161 118.700 0.010 0.000 2.216 216 N HA -0.056 4.685 4.740 0.000 0.000 0.183 216 N C 1.815 177.332 175.510 0.013 0.000 1.017 216 N CA 1.577 54.634 53.050 0.012 0.000 0.861 216 N CB -0.503 37.992 38.487 0.013 0.000 0.986 216 N HN 0.525 nan 8.380 nan 0.000 0.428 217 T N 0.956 115.518 114.554 0.012 0.000 2.821 217 T HA -0.115 4.235 4.350 0.000 0.000 0.267 217 T C 1.741 176.448 174.700 0.011 0.000 1.046 217 T CA 0.922 63.030 62.100 0.013 0.000 1.139 217 T CB -0.024 68.852 68.868 0.012 0.000 0.871 217 T HN 0.355 nan 8.240 nan 0.000 0.454 218 E N 1.144 121.350 120.200 0.010 0.000 2.038 218 E HA -0.196 4.154 4.350 0.000 0.000 0.195 218 E C 2.709 179.315 176.600 0.009 0.000 1.000 218 E CA 1.671 58.076 56.400 0.009 0.000 0.803 218 E CB -0.177 29.528 29.700 0.008 0.000 0.750 218 E HN 0.506 nan 8.360 nan 0.000 0.448 219 K N 0.668 121.074 120.400 0.009 0.000 2.103 219 K HA -0.193 4.128 4.320 0.000 0.000 0.207 219 K C 2.229 178.834 176.600 0.009 0.000 1.048 219 K CA 2.288 58.581 56.287 0.009 0.000 0.930 219 K CB -1.488 31.017 32.500 0.010 0.000 0.716 219 K HN 0.307 nan 8.250 nan 0.000 0.444 220 K N 0.904 121.310 120.400 0.010 0.000 2.009 220 K HA 0.055 4.375 4.320 0.000 0.000 0.210 220 K C 2.429 179.032 176.600 0.004 0.000 1.049 220 K CA 1.571 57.863 56.287 0.009 0.000 0.929 220 K CB -0.971 31.536 32.500 0.012 0.000 0.714 220 K HN 0.423 nan 8.250 nan 0.000 0.440 221 L N -0.140 121.087 121.223 0.006 0.000 2.042 221 L HA -0.226 4.114 4.340 0.000 0.000 0.210 221 L C 2.947 179.823 176.870 0.009 0.000 1.076 221 L CA 1.892 56.736 54.840 0.007 0.000 0.749 221 L CB -0.236 41.829 42.059 0.010 0.000 0.893 221 L HN 0.466 nan 8.230 nan 0.000 0.432 222 R N 0.628 121.134 120.500 0.010 0.000 2.082 222 R HA -0.166 4.174 4.340 0.000 0.000 0.234 222 R C 2.124 178.430 176.300 0.010 0.000 1.136 222 R CA 1.857 57.964 56.100 0.011 0.000 0.935 222 R CB -0.886 29.420 30.300 0.010 0.000 0.842 222 R HN 0.247 nan 8.270 nan 0.000 0.430 223 L N 0.103 121.329 121.223 0.006 0.000 2.083 223 L HA -0.185 4.155 4.340 0.000 0.000 0.209 223 L C 3.055 179.923 176.870 -0.002 0.000 1.083 223 L CA 1.923 56.764 54.840 0.002 0.000 0.752 223 L CB -1.056 41.004 42.059 0.002 0.000 0.899 223 L HN 0.506 nan 8.230 nan 0.000 0.433 224 Q N 0.112 119.908 119.800 -0.006 0.000 2.084 224 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 224 Q C 2.416 178.420 176.000 0.007 0.000 0.978 224 Q CA 1.839 57.631 55.803 -0.018 0.000 0.844 224 Q CB -1.036 27.683 28.738 -0.031 0.000 0.898 224 Q HN 0.602 nan 8.270 nan 0.000 0.426 225 A N 0.783 123.616 122.820 0.022 0.000 1.898 225 A HA 0.263 4.583 4.320 0.000 0.000 0.216 225 A C 2.712 180.324 177.584 0.046 0.000 1.181 225 A CA 2.116 54.181 52.037 0.045 0.000 0.620 225 A CB -0.776 18.249 19.000 0.043 0.000 0.819 225 A HN 1.138 nan 8.150 nan 0.000 0.442 226 A N -0.566 122.271 122.820 0.027 0.000 1.969 226 A HA 0.080 4.400 4.320 0.000 0.000 0.218 226 A C 2.175 179.767 177.584 0.013 0.000 1.169 226 A CA 1.503 53.554 52.037 0.022 0.000 0.635 226 A CB -0.798 18.209 19.000 0.012 0.000 0.810 226 A HN 0.344 nan 8.150 nan 0.000 0.445 227 V N -0.294 119.622 119.914 0.003 0.000 2.255 227 V HA -0.269 3.851 4.120 0.000 0.000 0.247 227 V C 2.564 178.650 176.094 -0.014 0.000 1.051 227 V CA 2.250 64.541 62.300 -0.015 0.000 1.018 227 V CB -0.852 30.961 31.823 -0.017 0.000 0.641 227 V HN 0.386 nan 8.190 nan 0.000 0.445 228 V N -0.523 119.418 119.914 0.046 0.000 2.358 228 V HA -0.306 3.814 4.120 0.000 0.000 0.246 228 V C 2.400 178.564 176.094 0.117 0.000 1.047 228 V CA 2.219 64.599 62.300 0.133 0.000 1.035 228 V CB -0.687 31.275 31.823 0.233 0.000 0.658 228 V HN 0.615 nan 8.190 nan 0.000 0.452 229 Q N -0.143 119.707 119.800 0.083 0.000 2.135 229 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 229 Q C 2.195 178.224 176.000 0.048 0.000 0.981 229 Q CA 2.292 58.135 55.803 0.065 0.000 0.856 229 Q CB -0.149 28.619 28.738 0.050 0.000 0.902 229 Q HN 0.659 nan 8.270 nan 0.000 0.425 230 T N 1.046 115.621 114.554 0.035 0.000 2.857 230 T HA -0.045 4.305 4.350 0.000 0.000 0.266 230 T C 1.744 176.471 174.700 0.045 0.000 1.048 230 T CA 0.878 63.027 62.100 0.082 0.000 1.139 230 T CB -0.058 68.823 68.868 0.021 0.000 0.874 230 T HN 0.250 nan 8.240 nan 0.000 0.455 231 L N 0.252 121.390 121.223 -0.143 0.000 2.141 231 L HA 0.036 4.376 4.340 0.000 0.000 0.209 231 L C 2.346 179.017 176.870 -0.331 0.000 1.094 231 L CA 1.008 55.589 54.840 -0.432 0.000 0.763 231 L CB -0.541 40.913 42.059 -1.009 0.000 0.908 231 L HN 0.279 nan 8.230 nan 0.000 0.437 232 I N -0.221 120.320 120.570 -0.050 0.000 2.202 232 I HA -0.253 3.917 4.170 0.000 0.000 0.242 232 I C 1.982 178.086 176.117 -0.021 0.000 1.091 232 I CA 1.157 62.522 61.300 0.110 0.000 1.368 232 I CB -0.339 37.726 38.000 0.107 0.000 1.058 232 I HN 0.222 nan 8.210 nan 0.000 0.410 233 D N 0.093 120.459 120.400 -0.057 0.000 2.183 233 D HA -0.137 4.503 4.640 0.000 0.000 0.203 233 D C 0.926 176.983 176.300 -0.405 0.000 0.969 233 D CA 1.472 55.342 54.000 -0.217 0.000 0.842 233 D CB -0.023 40.641 40.800 -0.226 0.000 0.957 233 D HN 0.387 nan 8.370 nan 0.000 0.484 234 Y N -0.031 120.229 120.300 -0.067 0.000 2.751 234 Y HA 0.443 4.993 4.550 0.000 0.000 0.289 234 Y C 1.632 177.490 175.900 -0.070 0.000 1.110 234 Y CA -0.562 57.499 58.100 -0.064 0.000 1.251 234 Y CB 0.155 38.572 38.460 -0.072 0.000 1.178 234 Y HN -0.140 nan 8.280 nan 0.000 0.540 235 A N -0.309 122.522 122.820 0.019 0.000 1.927 235 A HA -0.259 4.061 4.320 0.000 0.000 0.220 235 A C 2.308 179.935 177.584 0.071 0.000 1.185 235 A CA 2.555 54.616 52.037 0.039 0.000 0.639 235 A CB -0.729 18.303 19.000 0.053 0.000 0.820 235 A HN 0.405 nan 8.150 nan 0.000 0.451 236 S N -0.402 115.337 115.700 0.065 0.000 2.481 236 S HA -0.066 4.404 4.470 0.000 0.000 0.231 236 S C 1.023 175.662 174.600 0.064 0.000 0.996 236 S CA 1.067 59.312 58.200 0.075 0.000 0.942 236 S CB -0.187 63.045 63.200 0.054 0.000 0.768 236 S HN 0.610 nan 8.310 nan 0.000 0.520 237 D N 0.677 121.118 120.400 0.068 0.000 2.367 237 D HA 0.215 4.855 4.640 0.000 0.000 0.207 237 D C 0.420 176.721 176.300 0.003 0.000 1.034 237 D CA -0.029 54.000 54.000 0.048 0.000 0.861 237 D CB 0.137 40.992 40.800 0.092 0.000 0.943 237 D HN 0.344 nan 8.370 nan 0.000 0.515 238 I N 1.159 121.727 120.570 -0.003 0.000 2.821 238 I HA -0.077 4.093 4.170 0.000 0.000 0.294 238 I C 1.632 177.718 176.117 -0.053 0.000 1.210 238 I CA 0.858 62.131 61.300 -0.045 0.000 1.430 238 I CB 0.270 38.242 38.000 -0.047 0.000 1.356 238 I HN 0.176 nan 8.210 nan 0.000 0.563 239 G N 5.010 113.767 108.800 -0.073 0.000 2.168 239 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 239 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 239 G C 0.561 175.407 174.900 -0.090 0.000 0.977 239 G CA 0.051 45.097 45.100 -0.090 0.000 0.659 239 G HN 0.687 nan 8.290 nan 0.000 0.533 240 R N 0.529 120.986 120.500 -0.072 0.000 2.210 240 R HA 0.459 4.799 4.340 0.000 0.000 0.338 240 R C 0.367 176.605 176.300 -0.103 0.000 1.062 240 R CA -0.492 55.569 56.100 -0.066 0.000 0.902 240 R CB 0.537 30.818 30.300 -0.033 0.000 1.050 240 R HN 0.057 nan 8.270 nan 0.000 0.461 241 V N 8.210 128.045 119.914 -0.131 0.000 2.479 241 V HA 0.119 4.239 4.120 0.000 0.000 0.281 241 V C -1.795 174.148 176.094 -0.252 0.000 1.031 241 V CA -1.322 60.849 62.300 -0.215 0.000 1.038 241 V CB 0.888 32.562 31.823 -0.249 0.000 0.981 241 V HN 0.781 nan 8.190 nan 0.000 0.478 242 P HA 0.105 nan 4.420 nan 0.000 0.269 242 P C 0.467 177.501 177.300 -0.443 0.000 1.215 242 P CA -0.197 62.660 63.100 -0.405 0.000 0.780 242 P CB 0.581 31.868 31.700 -0.689 0.000 0.898 243 D N 1.138 121.416 120.400 -0.204 0.000 2.158 243 D HA -0.177 4.463 4.640 0.000 0.000 0.197 243 D C 1.492 177.702 176.300 -0.149 0.000 0.995 243 D CA 1.536 55.476 54.000 -0.100 0.000 0.846 243 D CB -0.546 40.272 40.800 0.030 0.000 0.941 243 D HN 0.539 nan 8.370 nan 0.000 0.456 244 F N -0.482 119.391 119.950 -0.129 0.000 2.604 244 F HA 0.105 4.632 4.527 0.000 0.000 0.298 244 F C 1.717 177.383 175.800 -0.225 0.000 1.131 244 F CA 0.088 57.997 58.000 -0.153 0.000 1.457 244 F CB -0.453 38.450 39.000 -0.161 0.000 1.095 244 F HN -0.177 nan 8.300 nan 0.000 0.574 245 I N 1.090 121.146 120.570 -0.857 0.000 2.235 245 I HA -0.167 4.003 4.170 0.000 0.000 0.241 245 I C 2.324 178.192 176.117 -0.416 0.000 1.085 245 I CA 1.129 62.062 61.300 -0.612 0.000 1.378 245 I CB -0.779 36.825 38.000 -0.660 0.000 1.076 245 I HN 0.143 nan 8.210 nan 0.000 0.415 246 L N -0.004 120.914 121.223 -0.508 0.000 2.127 246 L HA -0.213 4.127 4.340 0.000 0.000 0.211 246 L C 2.179 178.856 176.870 -0.323 0.000 1.089 246 L CA 1.345 55.777 54.840 -0.680 0.000 0.757 246 L CB -0.751 40.672 42.059 -1.060 0.000 0.899 246 L HN 0.325 nan 8.230 nan 0.000 0.434 247 E N 0.253 120.364 120.200 -0.148 0.000 2.338 247 E HA -0.138 4.212 4.350 0.000 0.000 0.197 247 E C 0.998 177.617 176.600 0.032 0.000 1.007 247 E CA 0.617 57.025 56.400 0.013 0.000 0.849 247 E CB 0.120 29.855 29.700 0.058 0.000 0.774 247 E HN 0.402 nan 8.360 nan 0.000 0.506 248 K N 0.563 120.952 120.400 -0.018 0.000 2.675 248 K HA 0.272 4.592 4.320 0.000 0.000 0.213 248 K C -0.281 176.329 176.600 0.017 0.000 1.074 248 K CA -0.014 56.281 56.287 0.013 0.000 1.172 248 K CB 0.443 32.948 32.500 0.008 0.000 0.927 248 K HN 0.022 nan 8.250 nan 0.000 0.471 249 I N 0.000 120.601 120.570 0.051 0.000 2.984 249 I HA 0.000 4.170 4.170 0.000 0.000 0.288 249 I CA 0.000 61.362 61.300 0.103 0.000 1.566 249 I CB 0.000 38.069 38.000 0.116 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494