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 3mmx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRNI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYE 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 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 R N 2.772 123.221 120.500 -0.084 0.000 2.502 2 R HA 0.078 4.418 4.340 0.000 0.000 0.292 2 R C -0.703 175.490 176.300 -0.178 0.000 0.998 2 R CA 0.702 56.732 56.100 -0.117 0.000 1.056 2 R CB 0.261 30.489 30.300 -0.120 0.000 0.939 2 R HN 0.117 nan 8.270 nan 0.000 0.411 3 K N 4.085 124.390 120.400 -0.158 0.000 2.264 3 K HA 0.314 4.635 4.320 0.000 0.000 0.277 3 K C -0.404 176.035 176.600 -0.268 0.000 1.067 3 K CA -0.194 55.987 56.287 -0.177 0.000 0.900 3 K CB 0.930 33.298 32.500 -0.219 0.000 1.124 3 K HN 0.314 nan 8.250 nan 0.000 0.469 4 I N 2.345 122.711 120.570 -0.339 0.000 2.406 4 I HA 0.279 4.449 4.170 0.000 0.000 0.290 4 I C 0.704 176.669 176.117 -0.254 0.000 0.999 4 I CA -0.658 60.368 61.300 -0.456 0.000 1.124 4 I CB 1.612 39.031 38.000 -0.967 0.000 1.289 4 I HN 0.624 nan 8.210 nan 0.000 0.441 5 G N 6.709 115.390 108.800 -0.198 0.000 2.444 5 G HA2 0.569 4.529 3.960 0.000 0.000 0.268 5 G HA3 0.569 4.529 3.960 0.000 0.000 0.268 5 G C -0.425 174.398 174.900 -0.127 0.000 1.203 5 G CA -0.326 44.716 45.100 -0.096 0.000 0.835 5 G HN 0.399 nan 8.290 nan 0.000 0.543 6 I N 1.951 122.452 120.570 -0.115 0.000 2.436 6 I HA 0.408 4.578 4.170 0.000 0.000 0.289 6 I C -0.511 175.385 176.117 -0.369 0.000 1.010 6 I CA -0.713 60.484 61.300 -0.171 0.000 1.098 6 I CB 1.689 39.623 38.000 -0.110 0.000 1.266 6 I HN 0.379 nan 8.210 nan 0.000 0.434 7 I N 5.049 125.425 120.570 -0.324 0.000 2.439 7 I HA 0.580 4.750 4.170 0.000 0.000 0.283 7 I C 0.131 176.222 176.117 -0.043 0.000 1.023 7 I CA -0.215 60.910 61.300 -0.293 0.000 1.100 7 I CB 1.532 39.311 38.000 -0.367 0.000 1.238 7 I HN 0.641 nan 8.210 nan 0.000 0.445 8 G N 4.203 112.961 108.800 -0.070 0.000 2.504 8 G HA2 0.759 4.719 3.960 0.000 0.000 0.288 8 G HA3 0.759 4.719 3.960 0.000 0.000 0.288 8 G C -0.352 174.480 174.900 -0.113 0.000 1.182 8 G CA -0.112 45.030 45.100 0.070 0.000 0.894 8 G HN 1.020 nan 8.290 nan 0.000 0.521 9 G N -1.443 107.204 108.800 -0.255 0.000 2.328 9 G HA2 0.473 4.433 3.960 0.000 0.000 0.299 9 G HA3 0.473 4.433 3.960 0.000 0.000 0.299 9 G C 0.551 175.131 174.900 -0.534 0.000 1.435 9 G CA 0.746 45.450 45.100 -0.661 0.000 0.865 9 G HN 1.202 nan 8.290 nan 0.000 0.601 10 T N -2.236 112.107 114.554 -0.351 0.000 2.904 10 T HA 0.119 4.469 4.350 0.000 0.000 0.267 10 T C 1.372 176.068 174.700 -0.008 0.000 1.059 10 T CA 1.575 63.615 62.100 -0.100 0.000 1.137 10 T CB -0.431 68.423 68.868 -0.023 0.000 0.879 10 T HN 1.456 nan 8.240 nan 0.000 0.467 11 F N 1.539 121.476 119.950 -0.022 0.000 3.027 11 F HA -0.123 4.404 4.527 0.000 0.000 0.276 11 F C 0.157 175.970 175.800 0.021 0.000 0.967 11 F CA 0.433 58.383 58.000 -0.083 0.000 0.929 11 F CB -2.071 36.816 39.000 -0.189 0.000 0.873 11 F HN 0.316 nan 8.300 nan 0.000 0.787 12 D N 0.711 121.214 120.400 0.172 0.000 2.739 12 D HA 0.288 4.928 4.640 0.000 0.000 0.335 12 D C -2.566 173.817 176.300 0.138 0.000 1.216 12 D CA -1.734 52.388 54.000 0.203 0.000 0.808 12 D CB 1.035 41.934 40.800 0.166 0.000 1.121 12 D HN 0.034 nan 8.370 nan 0.000 0.499 13 P HA 0.479 nan 4.420 nan 0.000 0.285 13 P C -2.901 174.557 177.300 0.262 0.000 1.285 13 P CA -1.861 61.388 63.100 0.249 0.000 0.854 13 P CB 1.197 33.063 31.700 0.277 0.000 1.180 14 P HA 0.195 nan 4.420 nan 0.000 0.274 14 P C -0.764 176.664 177.300 0.214 0.000 1.231 14 P CA 0.551 63.797 63.100 0.243 0.000 0.790 14 P CB 0.262 31.993 31.700 0.052 0.000 0.951 15 H N -2.265 117.040 119.070 0.391 0.000 2.947 15 H HA 0.337 4.893 4.556 0.000 0.000 0.290 15 H C 0.208 175.563 175.328 0.045 0.000 1.430 15 H CA -0.772 55.310 56.048 0.056 0.000 1.189 15 H CB -0.384 29.351 29.762 -0.044 0.000 1.875 15 H HN 0.164 nan 8.280 nan 0.000 0.568 16 Y N 0.005 120.512 120.300 0.345 0.000 2.421 16 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 16 Y C 2.544 178.660 175.900 0.361 0.000 1.136 16 Y CA 0.938 59.249 58.100 0.351 0.000 1.255 16 Y CB -0.065 38.663 38.460 0.447 0.000 0.991 16 Y HN 0.900 nan 8.280 nan 0.000 0.552 17 G N -0.621 108.431 108.800 0.421 0.000 2.418 17 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 17 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 17 G C 1.010 176.052 174.900 0.236 0.000 1.158 17 G CA 1.287 46.527 45.100 0.234 0.000 0.771 17 G HN 0.470 nan 8.290 nan 0.000 0.545 18 H N 0.085 119.296 119.070 0.235 0.000 2.293 18 H HA 0.053 4.609 4.556 0.000 0.000 0.300 18 H C 2.673 178.179 175.328 0.297 0.000 1.082 18 H CA 1.190 57.363 56.048 0.210 0.000 1.308 18 H CB -0.125 29.781 29.762 0.240 0.000 1.375 18 H HN 0.219 nan 8.280 nan 0.000 0.495 19 L N -0.104 121.399 121.223 0.467 0.000 2.046 19 L HA -0.179 4.161 4.340 0.000 0.000 0.208 19 L C 2.411 179.552 176.870 0.453 0.000 1.077 19 L CA 0.586 55.708 54.840 0.470 0.000 0.747 19 L CB -0.350 42.018 42.059 0.514 0.000 0.896 19 L HN 0.241 nan 8.230 nan 0.000 0.432 20 L N 0.262 121.748 121.223 0.438 0.000 1.989 20 L HA -0.229 4.111 4.340 0.000 0.000 0.211 20 L C 2.348 179.401 176.870 0.305 0.000 1.071 20 L CA 1.852 56.916 54.840 0.373 0.000 0.749 20 L CB -0.386 41.907 42.059 0.391 0.000 0.890 20 L HN 0.064 nan 8.230 nan 0.000 0.431 21 I N -0.464 120.264 120.570 0.262 0.000 2.142 21 I HA -0.312 3.858 4.170 0.000 0.000 0.240 21 I C 2.632 178.840 176.117 0.153 0.000 1.078 21 I CA 1.334 62.747 61.300 0.188 0.000 1.343 21 I CB -0.705 37.386 38.000 0.152 0.000 1.046 21 I HN 0.382 nan 8.210 nan 0.000 0.405 22 A N 0.663 123.537 122.820 0.089 0.000 1.892 22 A HA -0.317 4.003 4.320 0.000 0.000 0.218 22 A C 2.197 179.945 177.584 0.273 0.000 1.188 22 A CA 2.432 54.443 52.037 -0.043 0.000 0.631 22 A CB -1.103 17.594 19.000 -0.505 0.000 0.822 22 A HN 0.584 nan 8.150 nan 0.000 0.447 23 N N -0.832 118.147 118.700 0.465 0.000 2.106 23 N HA -0.169 4.571 4.740 0.000 0.000 0.188 23 N C 1.621 177.425 175.510 0.490 0.000 1.029 23 N CA 1.434 54.839 53.050 0.592 0.000 0.848 23 N CB -0.169 38.659 38.487 0.568 0.000 1.007 23 N HN 0.466 nan 8.380 nan 0.000 0.423 24 E N 0.607 121.017 120.200 0.350 0.000 2.058 24 E HA -0.121 4.229 4.350 0.000 0.000 0.194 24 E C 2.188 178.921 176.600 0.221 0.000 0.997 24 E CA 0.839 57.400 56.400 0.268 0.000 0.801 24 E CB -0.328 29.489 29.700 0.195 0.000 0.746 24 E HN 0.257 nan 8.360 nan 0.000 0.450 25 V N 0.882 120.907 119.914 0.185 0.000 2.379 25 V HA -0.244 3.876 4.120 0.000 0.000 0.245 25 V C 2.228 178.377 176.094 0.092 0.000 1.044 25 V CA 1.683 64.052 62.300 0.114 0.000 1.036 25 V CB -0.753 31.117 31.823 0.078 0.000 0.664 25 V HN 0.254 nan 8.190 nan 0.000 0.453 26 Y N 0.573 120.883 120.300 0.018 0.000 2.081 26 Y HA -0.342 4.208 4.550 0.000 0.000 0.280 26 Y C 2.771 178.575 175.900 -0.158 0.000 1.163 26 Y CA 2.402 60.456 58.100 -0.077 0.000 1.135 26 Y CB -0.254 38.186 38.460 -0.033 0.000 0.970 26 Y HN 0.329 nan 8.280 nan 0.000 0.498 27 H N -0.649 118.391 119.070 -0.050 0.000 2.372 27 H HA 0.011 4.567 4.556 0.000 0.000 0.301 27 H C 2.394 177.645 175.328 -0.128 0.000 1.065 27 H CA 1.108 57.058 56.048 -0.164 0.000 1.364 27 H CB -0.646 29.114 29.762 -0.003 0.000 1.406 27 H HN 0.529 nan 8.280 nan 0.000 0.521 28 A N 1.146 124.009 122.820 0.072 0.000 1.908 28 A HA -0.105 4.215 4.320 0.000 0.000 0.218 28 A C 2.324 179.889 177.584 -0.033 0.000 1.181 28 A CA 1.295 53.349 52.037 0.028 0.000 0.627 28 A CB -0.649 18.380 19.000 0.049 0.000 0.818 28 A HN 0.311 nan 8.150 nan 0.000 0.445 29 L N -1.741 119.433 121.223 -0.082 0.000 2.693 29 L HA 0.162 4.502 4.340 0.000 0.000 0.235 29 L C 0.516 177.266 176.870 -0.200 0.000 1.127 29 L CA 0.192 54.957 54.840 -0.125 0.000 0.914 29 L CB -0.297 41.666 42.059 -0.160 0.000 1.193 29 L HN 0.509 nan 8.230 nan 0.000 0.502 30 N N 1.475 120.027 118.700 -0.248 0.000 2.727 30 N HA -0.186 4.554 4.740 0.000 0.000 0.251 30 N C -0.403 174.904 175.510 -0.338 0.000 1.040 30 N CA 0.399 53.259 53.050 -0.316 0.000 0.712 30 N CB -1.216 37.154 38.487 -0.195 0.000 0.912 30 N HN 0.279 nan 8.380 nan 0.000 0.545 31 L N -0.129 120.859 121.223 -0.393 0.000 2.466 31 L HA 0.171 4.511 4.340 0.000 0.000 0.257 31 L C 1.865 178.649 176.870 -0.143 0.000 1.189 31 L CA -0.156 54.530 54.840 -0.257 0.000 0.813 31 L CB 0.483 42.460 42.059 -0.138 0.000 1.118 31 L HN 0.366 nan 8.230 nan 0.000 0.471 32 E N 0.084 120.259 120.200 -0.041 0.000 2.140 32 E HA 0.037 4.387 4.350 0.000 0.000 0.191 32 E C -0.154 176.582 176.600 0.227 0.000 0.973 32 E CA 0.643 57.082 56.400 0.065 0.000 0.829 32 E CB 0.578 30.275 29.700 -0.004 0.000 0.781 32 E HN 0.635 nan 8.360 nan 0.000 0.466 33 E N -0.556 119.747 120.200 0.171 0.000 2.430 33 E HA 0.368 4.718 4.350 0.000 0.000 0.279 33 E C -1.687 175.014 176.600 0.167 0.000 1.003 33 E CA -0.774 55.772 56.400 0.242 0.000 0.801 33 E CB 2.759 32.616 29.700 0.262 0.000 1.313 33 E HN -0.126 nan 8.360 nan 0.000 0.459 34 V N 1.498 121.585 119.914 0.289 0.000 2.487 34 V HA 0.352 4.472 4.120 0.000 0.000 0.298 34 V C -1.217 175.037 176.094 0.267 0.000 1.028 34 V CA -0.799 61.564 62.300 0.105 0.000 0.860 34 V CB 0.981 32.772 31.823 -0.053 0.000 0.991 34 V HN 0.540 nan 8.190 nan 0.000 0.427 35 W N 4.110 125.357 121.300 -0.089 0.000 2.391 35 W HA 0.610 5.270 4.660 0.000 0.000 0.311 35 W C -0.467 175.934 176.519 -0.195 0.000 1.087 35 W CA -1.771 55.552 57.345 -0.037 0.000 1.209 35 W CB 0.741 30.209 29.460 0.013 0.000 1.273 35 W HN 0.357 nan 8.180 nan 0.000 0.482 36 F N 4.058 123.996 119.950 -0.020 0.000 2.420 36 F HA 0.282 4.809 4.527 0.000 0.000 0.352 36 F C 0.276 175.999 175.800 -0.128 0.000 1.108 36 F CA -0.765 57.108 58.000 -0.210 0.000 1.162 36 F CB 0.603 39.209 39.000 -0.656 0.000 1.118 36 F HN -0.052 nan 8.300 nan 0.000 0.510 37 L N 7.373 128.718 121.223 0.204 0.000 2.356 37 L HA 0.547 4.888 4.340 0.000 0.000 0.264 37 L C -2.570 174.514 176.870 0.357 0.000 1.029 37 L CA -2.227 52.745 54.840 0.220 0.000 0.897 37 L CB 0.517 42.694 42.059 0.196 0.000 1.256 37 L HN 0.218 nan 8.230 nan 0.000 0.444 38 P HA 0.123 nan 4.420 nan 0.000 0.268 38 P C -1.059 176.355 177.300 0.189 0.000 1.204 38 P CA 0.054 63.359 63.100 0.343 0.000 0.768 38 P CB 0.427 32.233 31.700 0.176 0.000 0.842 39 N N 2.146 120.932 118.700 0.144 0.000 2.498 39 N HA 0.120 4.860 4.740 0.000 0.000 0.287 39 N C 0.198 175.740 175.510 0.053 0.000 1.097 39 N CA -0.349 52.748 53.050 0.078 0.000 0.973 39 N CB 0.307 38.820 38.487 0.043 0.000 1.153 39 N HN 0.322 nan 8.380 nan 0.000 0.472 40 Q N 1.514 121.333 119.800 0.031 0.000 2.263 40 Q HA 0.194 4.534 4.340 0.000 0.000 0.270 40 Q C -0.199 175.807 176.000 0.010 0.000 1.104 40 Q CA 0.171 55.983 55.803 0.015 0.000 0.909 40 Q CB 0.070 28.806 28.738 -0.003 0.000 1.214 40 Q HN 0.489 nan 8.270 nan 0.000 0.400 41 I N 6.764 127.346 120.570 0.020 0.000 2.352 41 I HA 0.153 4.323 4.170 0.000 0.000 0.290 41 I C -1.664 174.461 176.117 0.014 0.000 1.036 41 I CA -1.756 59.556 61.300 0.021 0.000 1.336 41 I CB 0.688 38.712 38.000 0.041 0.000 1.407 41 I HN 0.342 nan 8.210 nan 0.000 0.497 42 P HA 0.212 nan 4.420 nan 0.000 0.272 42 P C -2.481 174.827 177.300 0.013 0.000 1.240 42 P CA -1.170 61.925 63.100 -0.008 0.000 0.791 42 P CB -0.391 31.290 31.700 -0.031 0.000 0.978 43 P HA 0.019 nan 4.420 nan 0.000 0.271 43 P C -0.161 177.171 177.300 0.053 0.000 1.220 43 P CA 0.221 63.344 63.100 0.038 0.000 0.768 43 P CB 0.383 32.096 31.700 0.021 0.000 0.848 44 H N 2.519 121.590 119.070 0.001 0.000 2.771 44 H HA 0.046 4.602 4.556 0.000 0.000 0.364 44 H C 1.053 176.380 175.328 -0.001 0.000 1.133 44 H CA 0.639 56.688 56.048 0.002 0.000 1.423 44 H CB 1.194 30.961 29.762 0.008 0.000 1.425 44 H HN 0.422 nan 8.280 nan 0.000 0.606 45 K N 1.982 122.266 120.400 -0.192 0.000 2.021 45 K HA -0.095 4.225 4.320 0.000 0.000 0.205 45 K C 1.395 178.086 176.600 0.153 0.000 1.047 45 K CA 0.932 57.200 56.287 -0.032 0.000 0.943 45 K CB 0.236 32.658 32.500 -0.131 0.000 0.725 45 K HN 0.470 nan 8.250 nan 0.000 0.439 46 Q N -0.119 119.891 119.800 0.351 0.000 2.387 46 Q HA 0.146 4.486 4.340 0.000 0.000 0.211 46 Q C 0.091 176.202 176.000 0.184 0.000 0.952 46 Q CA 0.673 56.640 55.803 0.274 0.000 0.957 46 Q CB 0.270 29.183 28.738 0.291 0.000 1.002 46 Q HN 0.515 nan 8.270 nan 0.000 0.502 47 G N 1.365 110.309 108.800 0.240 0.000 2.390 47 G HA2 -0.398 3.563 3.960 0.000 0.000 0.299 47 G HA3 -0.398 3.563 3.960 0.000 0.000 0.299 47 G C -0.082 174.768 174.900 -0.083 0.000 1.002 47 G CA 0.448 45.594 45.100 0.077 0.000 0.979 47 G HN 0.388 nan 8.290 nan 0.000 0.513 48 R N -0.355 119.914 120.500 -0.384 0.000 2.537 48 R HA 0.166 4.506 4.340 0.000 0.000 0.280 48 R C 0.386 176.583 176.300 -0.171 0.000 1.058 48 R CA -0.556 55.282 56.100 -0.436 0.000 1.057 48 R CB 0.198 29.958 30.300 -0.900 0.000 0.973 48 R HN 0.266 nan 8.270 nan 0.000 0.438 49 N N 3.046 121.692 118.700 -0.090 0.000 2.492 49 N HA 0.137 4.877 4.740 0.000 0.000 0.260 49 N C -0.645 174.869 175.510 0.008 0.000 1.215 49 N CA 0.309 53.343 53.050 -0.027 0.000 0.923 49 N CB 0.557 39.034 38.487 -0.017 0.000 1.092 49 N HN 0.428 nan 8.380 nan 0.000 0.448 50 I N 0.867 121.452 120.570 0.024 0.000 2.509 50 I HA 0.184 4.354 4.170 0.000 0.000 0.293 50 I C 0.148 176.289 176.117 0.041 0.000 1.020 50 I CA -0.758 60.572 61.300 0.050 0.000 1.088 50 I CB 1.887 39.919 38.000 0.053 0.000 1.267 50 I HN 0.284 nan 8.210 nan 0.000 0.430 51 T N 3.956 118.549 114.554 0.065 0.000 2.940 51 T HA 0.066 4.416 4.350 0.000 0.000 0.309 51 T C 0.511 175.229 174.700 0.030 0.000 1.056 51 T CA -0.296 61.825 62.100 0.036 0.000 1.137 51 T CB 0.451 69.369 68.868 0.083 0.000 0.976 51 T HN 0.757 nan 8.240 nan 0.000 0.547 52 S N 2.266 117.972 115.700 0.010 0.000 2.579 52 S HA 0.103 4.573 4.470 0.000 0.000 0.275 52 S C 1.535 176.145 174.600 0.017 0.000 1.345 52 S CA -0.930 57.277 58.200 0.011 0.000 1.031 52 S CB 0.655 63.857 63.200 0.003 0.000 0.892 52 S HN 0.397 nan 8.310 nan 0.000 0.529 53 V N 1.959 121.880 119.914 0.012 0.000 2.407 53 V HA -0.161 3.959 4.120 0.000 0.000 0.248 53 V C 2.807 178.897 176.094 -0.007 0.000 1.055 53 V CA 2.291 64.595 62.300 0.008 0.000 1.049 53 V CB -1.201 30.624 31.823 0.003 0.000 0.662 53 V HN 1.066 nan 8.190 nan 0.000 0.455 54 E N 0.221 120.418 120.200 -0.005 0.000 2.058 54 E HA -0.244 4.107 4.350 0.000 0.000 0.194 54 E C 2.328 178.922 176.600 -0.011 0.000 0.997 54 E CA 1.974 58.369 56.400 -0.008 0.000 0.801 54 E CB -0.123 29.579 29.700 0.004 0.000 0.746 54 E HN 0.596 nan 8.360 nan 0.000 0.450 55 S N 0.323 116.034 115.700 0.018 0.000 2.368 55 S HA -0.091 4.380 4.470 0.000 0.000 0.224 55 S C 1.921 176.475 174.600 -0.078 0.000 1.029 55 S CA 0.977 59.202 58.200 0.042 0.000 0.988 55 S CB -0.182 63.076 63.200 0.096 0.000 0.838 55 S HN 0.281 nan 8.310 nan 0.000 0.462 56 R N 0.750 121.230 120.500 -0.033 0.000 2.081 56 R HA 0.046 4.386 4.340 0.000 0.000 0.235 56 R C 2.196 178.430 176.300 -0.110 0.000 1.131 56 R CA 0.976 57.058 56.100 -0.031 0.000 0.960 56 R CB -0.526 29.799 30.300 0.041 0.000 0.856 56 R HN 0.368 nan 8.270 nan 0.000 0.436 57 L N 0.456 121.614 121.223 -0.110 0.000 2.093 57 L HA -0.171 4.169 4.340 0.000 0.000 0.208 57 L C 2.600 179.344 176.870 -0.210 0.000 1.085 57 L CA 1.096 55.847 54.840 -0.148 0.000 0.755 57 L CB -0.385 41.610 42.059 -0.106 0.000 0.904 57 L HN 0.167 nan 8.230 nan 0.000 0.435 58 Q N 0.301 119.957 119.800 -0.240 0.000 2.079 58 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 58 Q C 2.210 177.905 176.000 -0.507 0.000 0.974 58 Q CA 1.734 57.331 55.803 -0.344 0.000 0.840 58 Q CB -0.092 28.439 28.738 -0.346 0.000 0.898 58 Q HN 0.392 nan 8.270 nan 0.000 0.430 59 M N -0.978 118.281 119.600 -0.569 0.000 2.175 59 M HA -0.119 4.361 4.480 0.000 0.000 0.264 59 M C 1.750 177.861 176.300 -0.316 0.000 1.063 59 M CA 0.784 55.802 55.300 -0.469 0.000 1.119 59 M CB -0.221 32.192 32.600 -0.312 0.000 1.377 59 M HN 0.268 nan 8.290 nan 0.000 0.415 60 L N 0.850 121.887 121.223 -0.309 0.000 2.046 60 L HA -0.182 4.158 4.340 0.000 0.000 0.208 60 L C 2.292 178.931 176.870 -0.384 0.000 1.077 60 L CA 2.004 56.608 54.840 -0.394 0.000 0.747 60 L CB -0.795 40.998 42.059 -0.444 0.000 0.896 60 L HN 0.219 nan 8.230 nan 0.000 0.432 61 E N -0.348 119.670 120.200 -0.305 0.000 2.058 61 E HA -0.219 4.131 4.350 0.000 0.000 0.194 61 E C 2.186 178.658 176.600 -0.214 0.000 0.997 61 E CA 1.766 58.019 56.400 -0.245 0.000 0.801 61 E CB -0.492 29.090 29.700 -0.196 0.000 0.746 61 E HN 0.529 nan 8.360 nan 0.000 0.450 62 L N -0.137 120.958 121.223 -0.213 0.000 2.083 62 L HA -0.149 4.191 4.340 0.000 0.000 0.209 62 L C 2.504 179.283 176.870 -0.152 0.000 1.083 62 L CA 1.212 55.958 54.840 -0.157 0.000 0.752 62 L CB -0.565 41.405 42.059 -0.148 0.000 0.899 62 L HN 0.217 nan 8.230 nan 0.000 0.433 63 A N -0.325 122.371 122.820 -0.206 0.000 1.969 63 A HA -0.168 4.152 4.320 0.000 0.000 0.218 63 A C 2.221 179.693 177.584 -0.188 0.000 1.169 63 A CA 2.112 54.026 52.037 -0.206 0.000 0.635 63 A CB -0.647 18.195 19.000 -0.263 0.000 0.810 63 A HN 0.515 nan 8.150 nan 0.000 0.445 64 T N -2.173 112.236 114.554 -0.242 0.000 3.044 64 T HA 0.126 4.476 4.350 0.000 0.000 0.260 64 T C 1.273 175.892 174.700 -0.135 0.000 1.019 64 T CA 0.572 62.561 62.100 -0.185 0.000 0.921 64 T CB -0.102 68.558 68.868 -0.348 0.000 1.053 64 T HN 0.723 nan 8.240 nan 0.000 0.533 65 E N 2.047 122.168 120.200 -0.131 0.000 2.273 65 E HA -0.090 4.260 4.350 0.000 0.000 0.198 65 E C 1.958 178.495 176.600 -0.105 0.000 1.002 65 E CA 1.177 57.511 56.400 -0.110 0.000 0.828 65 E CB -0.449 29.197 29.700 -0.089 0.000 0.747 65 E HN 0.607 nan 8.360 nan 0.000 0.491 66 A N 1.431 124.189 122.820 -0.103 0.000 2.251 66 A HA -0.011 4.309 4.320 0.000 0.000 0.209 66 A C 0.271 177.744 177.584 -0.186 0.000 1.187 66 A CA 0.034 52.010 52.037 -0.101 0.000 0.823 66 A CB 0.039 19.011 19.000 -0.047 0.000 0.846 66 A HN 0.307 nan 8.150 nan 0.000 0.486 67 E N -0.001 120.003 120.200 -0.327 0.000 2.255 67 E HA 0.253 4.604 4.350 0.000 0.000 0.256 67 E C -0.761 175.468 176.600 -0.619 0.000 0.887 67 E CA -0.519 55.495 56.400 -0.643 0.000 0.782 67 E CB 0.768 29.676 29.700 -1.320 0.000 1.214 67 E HN 0.357 nan 8.360 nan 0.000 0.417 68 E N 1.386 121.376 120.200 -0.350 0.000 2.209 68 E HA -0.213 4.137 4.350 0.000 0.000 0.196 68 E C 1.365 177.889 176.600 -0.127 0.000 0.993 68 E CA 1.364 57.667 56.400 -0.163 0.000 0.819 68 E CB -0.137 29.540 29.700 -0.038 0.000 0.745 68 E HN 0.597 nan 8.360 nan 0.000 0.477 69 H N -0.980 117.992 119.070 -0.163 0.000 2.547 69 H HA 0.067 4.624 4.556 0.000 0.000 0.272 69 H C 0.452 175.885 175.328 0.175 0.000 0.989 69 H CA 0.084 56.073 56.048 -0.098 0.000 1.214 69 H CB -0.372 29.157 29.762 -0.389 0.000 1.389 69 H HN 0.057 nan 8.280 nan 0.000 0.577 70 F N 2.052 121.876 119.950 -0.211 0.000 2.404 70 F HA 0.380 4.907 4.527 0.000 0.000 0.345 70 F C 0.228 176.057 175.800 0.049 0.000 1.110 70 F CA -0.894 57.138 58.000 0.052 0.000 1.130 70 F CB 1.518 40.518 39.000 0.001 0.000 1.129 70 F HN 0.010 nan 8.300 nan 0.000 0.500 71 S N 3.482 119.395 115.700 0.356 0.000 2.627 71 S HA 0.598 5.068 4.470 0.000 0.000 0.283 71 S C -0.731 173.881 174.600 0.019 0.000 1.127 71 S CA -0.746 57.497 58.200 0.072 0.000 0.863 71 S CB 2.365 65.515 63.200 -0.084 0.000 1.121 71 S HN 0.379 nan 8.310 nan 0.000 0.479 72 I N 1.349 121.830 120.570 -0.149 0.000 2.359 72 I HA 0.404 4.574 4.170 0.000 0.000 0.294 72 I C -0.373 175.606 176.117 -0.230 0.000 0.987 72 I CA -0.439 60.762 61.300 -0.164 0.000 1.225 72 I CB 1.173 39.051 38.000 -0.203 0.000 1.366 72 I HN 0.534 nan 8.210 nan 0.000 0.466 73 C N 7.416 126.627 119.300 -0.149 0.000 2.319 73 C HA 0.487 4.947 4.460 0.000 0.000 0.323 73 C C 0.962 175.923 174.990 -0.049 0.000 1.277 73 C CA -0.537 58.388 59.018 -0.155 0.000 1.517 73 C CB -0.106 27.615 27.740 -0.031 0.000 2.206 73 C HN 0.872 nan 8.230 nan 0.000 0.486 74 L N 3.854 125.043 121.223 -0.057 0.000 2.628 74 L HA 0.191 4.532 4.340 0.000 0.000 0.229 74 L C 2.170 179.046 176.870 0.010 0.000 1.137 74 L CA 0.107 54.934 54.840 -0.023 0.000 0.909 74 L CB -0.447 41.588 42.059 -0.040 0.000 1.137 74 L HN 0.756 nan 8.230 nan 0.000 0.470 75 E N 1.695 121.915 120.200 0.034 0.000 2.065 75 E HA -0.319 4.031 4.350 0.000 0.000 0.201 75 E C 1.989 178.612 176.600 0.038 0.000 1.016 75 E CA 2.051 58.479 56.400 0.047 0.000 0.818 75 E CB 0.113 29.860 29.700 0.079 0.000 0.749 75 E HN 0.522 nan 8.360 nan 0.000 0.453 76 E N -0.653 119.577 120.200 0.051 0.000 2.107 76 E HA -0.094 4.256 4.350 0.000 0.000 0.191 76 E C 2.178 178.794 176.600 0.028 0.000 0.982 76 E CA 0.754 57.181 56.400 0.044 0.000 0.809 76 E CB -0.134 29.608 29.700 0.071 0.000 0.756 76 E HN 0.319 nan 8.360 nan 0.000 0.459 77 L N 0.867 122.107 121.223 0.029 0.000 2.083 77 L HA -0.174 4.166 4.340 0.000 0.000 0.209 77 L C 2.712 179.585 176.870 0.005 0.000 1.083 77 L CA 1.481 56.331 54.840 0.017 0.000 0.752 77 L CB -0.495 41.572 42.059 0.013 0.000 0.899 77 L HN 0.273 nan 8.230 nan 0.000 0.433 78 S N -0.469 115.233 115.700 0.004 0.000 2.387 78 S HA -0.193 4.277 4.470 0.000 0.000 0.226 78 S C 1.402 175.999 174.600 -0.005 0.000 1.026 78 S CA 0.098 58.297 58.200 -0.002 0.000 0.972 78 S CB -0.377 62.822 63.200 -0.002 0.000 0.814 78 S HN 0.349 nan 8.310 nan 0.000 0.477 79 R N 2.115 122.613 120.500 -0.004 0.000 2.413 79 R HA 0.152 4.492 4.340 0.000 0.000 0.333 79 R C -0.640 175.650 176.300 -0.018 0.000 1.074 79 R CA -0.281 55.812 56.100 -0.012 0.000 0.982 79 R CB 0.064 30.356 30.300 -0.014 0.000 0.981 79 R HN 0.001 nan 8.270 nan 0.000 0.452 80 K N 3.352 123.741 120.400 -0.019 0.000 2.484 80 K HA 0.146 4.466 4.320 0.000 0.000 0.280 80 K C -0.071 176.510 176.600 -0.033 0.000 1.013 80 K CA 1.646 57.920 56.287 -0.021 0.000 1.029 80 K CB 0.616 33.104 32.500 -0.019 0.000 0.902 80 K HN 0.868 nan 8.250 nan 0.000 0.481 81 G N 4.123 112.901 108.800 -0.038 0.000 2.699 81 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 81 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 81 G C -2.673 172.181 174.900 -0.076 0.000 1.301 81 G CA -0.745 44.320 45.100 -0.057 0.000 0.816 81 G HN 0.562 nan 8.290 nan 0.000 0.595 82 P HA 0.394 nan 4.420 nan 0.000 0.268 82 P C -0.217 176.969 177.300 -0.191 0.000 1.205 82 P CA 0.107 63.118 63.100 -0.148 0.000 0.771 82 P CB 1.084 32.668 31.700 -0.194 0.000 0.858 83 S N 1.944 117.550 115.700 -0.157 0.000 2.472 83 S HA 0.407 4.878 4.470 0.000 0.000 0.303 83 S C -0.403 174.112 174.600 -0.142 0.000 1.099 83 S CA -0.353 57.769 58.200 -0.131 0.000 1.077 83 S CB 0.230 63.415 63.200 -0.025 0.000 1.031 83 S HN 0.239 nan 8.310 nan 0.000 0.487 84 Y N 1.528 121.805 120.300 -0.038 0.000 2.336 84 Y HA 0.129 4.679 4.550 0.000 0.000 0.331 84 Y C 2.256 178.198 175.900 0.071 0.000 1.211 84 Y CA -0.519 57.593 58.100 0.020 0.000 1.346 84 Y CB -0.024 38.518 38.460 0.137 0.000 1.271 84 Y HN 0.662 nan 8.280 nan 0.000 0.538 85 T N 1.295 115.986 114.554 0.229 0.000 2.699 85 T HA -0.301 4.049 4.350 0.000 0.000 0.268 85 T C 1.668 176.458 174.700 0.151 0.000 1.036 85 T CA 1.904 64.072 62.100 0.113 0.000 1.147 85 T CB -0.614 68.260 68.868 0.009 0.000 0.862 85 T HN 0.767 nan 8.240 nan 0.000 0.446 86 Y N 2.340 122.745 120.300 0.176 0.000 2.114 86 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 86 Y C 2.135 178.120 175.900 0.142 0.000 1.165 86 Y CA 1.753 59.939 58.100 0.143 0.000 1.148 86 Y CB -0.294 38.272 38.460 0.176 0.000 0.972 86 Y HN 0.175 nan 8.280 nan 0.000 0.504 87 D N -0.705 119.791 120.400 0.160 0.000 2.104 87 D HA -0.175 4.465 4.640 0.000 0.000 0.194 87 D C 2.115 178.366 176.300 -0.082 0.000 0.994 87 D CA 2.119 56.126 54.000 0.012 0.000 0.830 87 D CB -0.664 40.202 40.800 0.110 0.000 0.959 87 D HN 0.398 nan 8.370 nan 0.000 0.452 88 T N 1.202 115.744 114.554 -0.022 0.000 2.708 88 T HA -0.117 4.233 4.350 0.000 0.000 0.266 88 T C 1.927 176.572 174.700 -0.093 0.000 1.037 88 T CA 0.997 63.084 62.100 -0.022 0.000 1.146 88 T CB -0.063 68.831 68.868 0.043 0.000 0.865 88 T HN 0.045 nan 8.240 nan 0.000 0.435 89 M N 0.628 120.141 119.600 -0.144 0.000 2.229 89 M HA 0.124 4.604 4.480 0.000 0.000 0.264 89 M C 2.222 178.374 176.300 -0.246 0.000 1.063 89 M CA 0.769 55.934 55.300 -0.224 0.000 1.114 89 M CB -1.446 31.028 32.600 -0.210 0.000 1.387 89 M HN 0.184 nan 8.290 nan 0.000 0.420 90 L N 0.768 121.790 121.223 -0.333 0.000 2.017 90 L HA -0.178 4.162 4.340 0.000 0.000 0.208 90 L C 2.434 179.216 176.870 -0.147 0.000 1.073 90 L CA 1.900 56.550 54.840 -0.316 0.000 0.745 90 L CB -0.760 40.990 42.059 -0.514 0.000 0.894 90 L HN 0.243 nan 8.230 nan 0.000 0.432 91 Q N -0.457 119.275 119.800 -0.114 0.000 2.084 91 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 91 Q C 2.361 178.362 176.000 0.002 0.000 0.978 91 Q CA 1.836 57.613 55.803 -0.044 0.000 0.844 91 Q CB -0.478 28.246 28.738 -0.024 0.000 0.898 91 Q HN 0.539 nan 8.270 nan 0.000 0.426 92 L N 0.540 121.752 121.223 -0.018 0.000 2.093 92 L HA -0.147 4.193 4.340 0.000 0.000 0.208 92 L C 2.442 179.432 176.870 0.200 0.000 1.085 92 L CA 1.677 56.562 54.840 0.074 0.000 0.755 92 L CB -0.843 41.054 42.059 -0.271 0.000 0.904 92 L HN 0.323 nan 8.230 nan 0.000 0.435 93 T N -3.473 111.125 114.554 0.074 0.000 2.951 93 T HA -0.128 4.222 4.350 0.000 0.000 0.268 93 T C 1.822 176.612 174.700 0.150 0.000 1.073 93 T CA 0.597 62.823 62.100 0.211 0.000 1.134 93 T CB -0.080 68.855 68.868 0.112 0.000 0.884 93 T HN 0.230 nan 8.240 nan 0.000 0.479 94 K N 1.212 121.652 120.400 0.068 0.000 2.025 94 K HA 0.018 4.338 4.320 0.000 0.000 0.207 94 K C 2.428 179.028 176.600 0.000 0.000 1.049 94 K CA 1.171 57.474 56.287 0.027 0.000 0.933 94 K CB -0.067 32.430 32.500 -0.005 0.000 0.714 94 K HN 0.363 nan 8.250 nan 0.000 0.438 95 K N -0.451 119.927 120.400 -0.037 0.000 2.228 95 K HA -0.057 4.263 4.320 0.000 0.000 0.202 95 K C 0.042 176.362 176.600 -0.466 0.000 1.051 95 K CA 0.851 56.959 56.287 -0.298 0.000 0.960 95 K CB 0.253 32.486 32.500 -0.445 0.000 0.743 95 K HN 0.119 nan 8.250 nan 0.000 0.458 96 Y N -0.298 120.142 120.300 0.233 0.000 2.584 96 Y HA 0.227 4.777 4.550 0.000 0.000 0.358 96 Y C -2.198 173.806 175.900 0.174 0.000 1.028 96 Y CA -2.269 55.974 58.100 0.239 0.000 1.148 96 Y CB 1.101 39.790 38.460 0.381 0.000 1.126 96 Y HN -0.014 nan 8.280 nan 0.000 0.658 97 P HA -0.143 nan 4.420 nan 0.000 0.220 97 P C 0.816 178.171 177.300 0.092 0.000 1.148 97 P CA 1.489 64.663 63.100 0.125 0.000 0.803 97 P CB 0.436 32.179 31.700 0.072 0.000 0.782 98 D N -0.800 119.650 120.400 0.084 0.000 2.615 98 D HA 0.106 4.746 4.640 0.000 0.000 0.236 98 D C -0.677 175.603 176.300 -0.034 0.000 1.233 98 D CA -0.178 53.839 54.000 0.029 0.000 0.829 98 D CB -0.220 40.599 40.800 0.031 0.000 1.024 98 D HN -0.161 nan 8.370 nan 0.000 0.490 99 V N 1.346 121.206 119.914 -0.091 0.000 2.459 99 V HA 0.287 4.407 4.120 0.000 0.000 0.295 99 V C 0.086 175.941 176.094 -0.399 0.000 1.029 99 V CA -0.875 61.198 62.300 -0.379 0.000 0.874 99 V CB 1.854 33.185 31.823 -0.819 0.000 0.985 99 V HN 0.071 nan 8.190 nan 0.000 0.438 100 Q N 4.170 123.769 119.800 -0.335 0.000 2.377 100 Q HA 0.389 4.729 4.340 0.000 0.000 0.249 100 Q C -1.349 174.486 176.000 -0.276 0.000 1.005 100 Q CA -0.397 55.275 55.803 -0.218 0.000 0.912 100 Q CB 0.473 29.162 28.738 -0.082 0.000 1.223 100 Q HN 0.635 nan 8.270 nan 0.000 0.459 101 F N 2.801 122.680 119.950 -0.119 0.000 2.427 101 F HA 0.169 4.696 4.527 0.000 0.000 0.352 101 F C 0.030 175.723 175.800 -0.178 0.000 1.100 101 F CA -0.307 57.628 58.000 -0.109 0.000 1.191 101 F CB 0.733 39.675 39.000 -0.098 0.000 1.128 101 F HN 0.559 nan 8.300 nan 0.000 0.533 102 H N 3.739 122.838 119.070 0.049 0.000 2.661 102 H HA 0.194 4.750 4.556 0.000 0.000 0.290 102 H C -0.875 174.481 175.328 0.046 0.000 1.082 102 H CA -0.790 55.269 56.048 0.019 0.000 1.234 102 H CB 0.331 30.077 29.762 -0.026 0.000 1.387 102 H HN 0.450 nan 8.280 nan 0.000 0.476 103 F N 3.937 123.868 119.950 -0.032 0.000 2.438 103 F HA 0.281 4.808 4.527 -0.000 0.000 0.360 103 F C -0.180 175.711 175.800 0.152 0.000 1.118 103 F CA -0.551 57.454 58.000 0.009 0.000 1.164 103 F CB 0.084 38.985 39.000 -0.165 0.000 1.131 103 F HN 0.425 nan 8.300 nan 0.000 0.527 104 I N 8.052 128.515 120.570 -0.177 0.000 2.371 104 I HA 0.304 4.474 4.170 0.000 0.000 0.290 104 I C -0.105 176.074 176.117 0.104 0.000 1.028 104 I CA -0.392 60.915 61.300 0.012 0.000 1.345 104 I CB 0.671 38.636 38.000 -0.059 0.000 1.407 104 I HN 0.462 nan 8.210 nan 0.000 0.501 105 I N 2.394 123.109 120.570 0.242 0.000 2.865 105 I HA 0.752 4.922 4.170 0.000 0.000 0.302 105 I C 0.331 176.563 176.117 0.193 0.000 1.140 105 I CA -1.002 60.464 61.300 0.277 0.000 1.021 105 I CB 1.817 40.042 38.000 0.375 0.000 1.233 105 I HN 0.523 nan 8.210 nan 0.000 0.427 106 G N 1.904 110.817 108.800 0.188 0.000 2.484 106 G HA2 0.321 4.281 3.960 0.000 0.000 0.235 106 G HA3 0.321 4.281 3.960 0.000 0.000 0.235 106 G C 0.929 175.913 174.900 0.140 0.000 1.282 106 G CA 0.033 45.226 45.100 0.155 0.000 0.857 106 G HN 1.105 nan 8.290 nan 0.000 0.571 107 G N 0.734 109.612 108.800 0.131 0.000 2.442 107 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 107 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 107 G C 1.250 176.218 174.900 0.113 0.000 1.141 107 G CA 1.185 46.361 45.100 0.126 0.000 0.763 107 G HN 0.566 nan 8.290 nan 0.000 0.554 108 D N -0.152 120.321 120.400 0.121 0.000 2.263 108 D HA -0.064 4.576 4.640 0.000 0.000 0.208 108 D C 2.212 178.589 176.300 0.129 0.000 0.971 108 D CA 0.745 54.812 54.000 0.111 0.000 0.867 108 D CB -0.079 40.795 40.800 0.122 0.000 0.929 108 D HN 0.392 nan 8.370 nan 0.000 0.492 109 M N -0.177 119.518 119.600 0.159 0.000 2.476 109 M HA 0.003 4.483 4.480 0.000 0.000 0.262 109 M C 1.569 177.922 176.300 0.088 0.000 1.111 109 M CA 0.691 56.132 55.300 0.236 0.000 1.127 109 M CB 0.086 32.870 32.600 0.306 0.000 1.376 109 M HN -0.227 nan 8.290 nan 0.000 0.465 110 V N 0.861 120.764 119.914 -0.018 0.000 2.324 110 V HA -0.301 3.819 4.120 0.000 0.000 0.250 110 V C 2.362 178.348 176.094 -0.181 0.000 1.060 110 V CA 2.337 64.561 62.300 -0.127 0.000 1.042 110 V CB -1.021 30.752 31.823 -0.083 0.000 0.650 110 V HN 0.652 nan 8.190 nan 0.000 0.450 111 E N -0.727 119.317 120.200 -0.260 0.000 2.209 111 E HA -0.231 4.119 4.350 0.000 0.000 0.196 111 E C 1.673 178.076 176.600 -0.328 0.000 0.993 111 E CA 1.542 57.707 56.400 -0.391 0.000 0.819 111 E CB -0.100 29.214 29.700 -0.644 0.000 0.745 111 E HN 0.826 nan 8.360 nan 0.000 0.477 112 Y N -0.384 119.923 120.300 0.011 0.000 2.458 112 Y HA 0.171 4.721 4.550 -0.000 0.000 0.256 112 Y C 1.812 177.727 175.900 0.026 0.000 1.159 112 Y CA -0.578 57.564 58.100 0.070 0.000 1.261 112 Y CB 0.387 38.944 38.460 0.162 0.000 1.119 112 Y HN -0.015 nan 8.280 nan 0.000 0.524 113 L N 0.820 121.969 121.223 -0.123 0.000 2.089 113 L HA -0.222 4.118 4.340 0.000 0.000 0.213 113 L C -0.655 176.137 176.870 -0.130 0.000 1.079 113 L CA 1.437 55.943 54.840 -0.556 0.000 0.758 113 L CB -1.534 40.118 42.059 -0.678 0.000 0.891 113 L HN 0.187 nan 8.230 nan 0.000 0.433 114 P HA -0.173 nan 4.420 nan 0.000 0.221 114 P C 1.148 178.547 177.300 0.166 0.000 1.145 114 P CA 1.351 64.575 63.100 0.207 0.000 0.795 114 P CB 0.022 31.811 31.700 0.148 0.000 0.775 115 K N -2.723 117.819 120.400 0.237 0.000 2.426 115 K HA -0.008 4.312 4.320 0.000 0.000 0.193 115 K C 0.164 176.948 176.600 0.307 0.000 1.028 115 K CA -0.026 56.408 56.287 0.245 0.000 1.047 115 K CB -0.035 32.609 32.500 0.240 0.000 0.821 115 K HN 0.110 nan 8.250 nan 0.000 0.513 116 W N 0.897 122.198 121.300 0.001 0.000 2.190 116 W HA 0.036 4.696 4.660 -0.000 0.000 0.330 116 W C 0.415 176.881 176.519 -0.087 0.000 1.299 116 W CA -1.285 56.048 57.345 -0.018 0.000 1.215 116 W CB -0.389 29.055 29.460 -0.028 0.000 1.147 116 W HN 0.013 nan 8.180 nan 0.000 0.563 117 Y N 4.838 125.071 120.300 -0.112 0.000 2.805 117 Y HA -0.137 4.413 4.550 -0.000 0.000 0.331 117 Y C 1.216 176.964 175.900 -0.254 0.000 1.241 117 Y CA 0.731 58.588 58.100 -0.404 0.000 1.546 117 Y CB -0.092 37.631 38.460 -1.228 0.000 1.248 117 Y HN 0.614 nan 8.280 nan 0.000 0.559 118 N N 4.110 122.231 118.700 -0.964 0.000 2.725 118 N HA -0.282 4.458 4.740 0.000 0.000 0.249 118 N C 0.827 176.060 175.510 -0.461 0.000 1.103 118 N CA 1.014 53.509 53.050 -0.924 0.000 0.707 118 N CB -1.235 36.314 38.487 -1.563 0.000 1.043 118 N HN 0.840 nan 8.380 nan 0.000 0.553 119 I N 0.736 121.159 120.570 -0.246 0.000 2.248 119 I HA -0.240 3.930 4.170 0.000 0.000 0.248 119 I C 1.960 177.947 176.117 -0.216 0.000 1.107 119 I CA 1.862 63.062 61.300 -0.166 0.000 1.373 119 I CB 0.037 37.928 38.000 -0.181 0.000 1.055 119 I HN 0.186 nan 8.210 nan 0.000 0.418 120 E N 0.823 120.901 120.200 -0.204 0.000 2.072 120 E HA -0.159 4.191 4.350 0.000 0.000 0.191 120 E C 2.293 178.820 176.600 -0.121 0.000 0.985 120 E CA 1.423 57.733 56.400 -0.150 0.000 0.801 120 E CB -0.675 28.966 29.700 -0.099 0.000 0.750 120 E HN 0.638 nan 8.360 nan 0.000 0.452 121 A N 1.406 124.126 122.820 -0.167 0.000 1.930 121 A HA -0.133 4.187 4.320 0.000 0.000 0.217 121 A C 2.221 179.838 177.584 0.056 0.000 1.175 121 A CA 1.036 53.016 52.037 -0.094 0.000 0.627 121 A CB -0.512 18.338 19.000 -0.249 0.000 0.815 121 A HN 0.224 nan 8.150 nan 0.000 0.443 122 L N -0.222 121.030 121.223 0.049 0.000 2.083 122 L HA -0.079 4.261 4.340 0.000 0.000 0.209 122 L C 2.113 178.992 176.870 0.015 0.000 1.083 122 L CA 1.581 56.513 54.840 0.153 0.000 0.752 122 L CB -0.609 41.563 42.059 0.187 0.000 0.899 122 L HN 0.383 nan 8.230 nan 0.000 0.433 123 L N -0.582 120.632 121.223 -0.015 0.000 2.265 123 L HA -0.183 4.157 4.340 0.000 0.000 0.215 123 L C 1.716 178.560 176.870 -0.042 0.000 1.117 123 L CA 0.941 55.762 54.840 -0.032 0.000 0.782 123 L CB -0.607 41.404 42.059 -0.079 0.000 0.914 123 L HN 0.288 nan 8.230 nan 0.000 0.441 124 D N -0.619 119.770 120.400 -0.019 0.000 2.347 124 D HA -0.002 4.638 4.640 0.000 0.000 0.213 124 D C 2.175 178.471 176.300 -0.007 0.000 0.985 124 D CA 0.754 54.750 54.000 -0.007 0.000 0.879 124 D CB 0.316 41.123 40.800 0.012 0.000 0.919 124 D HN 0.335 nan 8.370 nan 0.000 0.526 125 L N 0.026 121.240 121.223 -0.015 0.000 2.354 125 L HA 0.116 4.456 4.340 0.000 0.000 0.212 125 L C 0.887 177.726 176.870 -0.053 0.000 1.091 125 L CA 0.194 55.023 54.840 -0.019 0.000 0.828 125 L CB 0.306 42.347 42.059 -0.029 0.000 0.973 125 L HN -0.114 nan 8.230 nan 0.000 0.461 126 V N -5.011 114.806 119.914 -0.161 0.000 3.130 126 V HA 0.550 4.670 4.120 0.000 0.000 0.310 126 V C -0.490 175.414 176.094 -0.316 0.000 1.158 126 V CA -0.559 61.599 62.300 -0.236 0.000 1.029 126 V CB 1.805 33.390 31.823 -0.397 0.000 1.057 126 V HN -0.117 nan 8.190 nan 0.000 0.436 127 T N 2.883 117.237 114.554 -0.334 0.000 2.756 127 T HA 0.615 4.965 4.350 0.000 0.000 0.290 127 T C -0.565 174.008 174.700 -0.212 0.000 0.985 127 T CA 0.188 62.119 62.100 -0.282 0.000 0.955 127 T CB 0.316 68.940 68.868 -0.407 0.000 0.930 127 T HN 0.479 nan 8.240 nan 0.000 0.451 128 F N 2.189 122.139 119.950 0.001 0.000 2.429 128 F HA 0.406 4.934 4.527 0.001 0.000 0.348 128 F C 0.461 176.307 175.800 0.076 0.000 1.109 128 F CA -0.480 57.558 58.000 0.064 0.000 1.232 128 F CB 0.856 39.848 39.000 -0.015 0.000 1.157 128 F HN 0.167 nan 8.300 nan 0.000 0.564 129 V N 2.834 122.942 119.914 0.324 0.000 2.376 129 V HA 0.502 4.622 4.120 0.000 0.000 0.287 129 V C 0.228 176.440 176.094 0.196 0.000 1.015 129 V CA -0.850 61.579 62.300 0.215 0.000 0.834 129 V CB 1.244 33.175 31.823 0.179 0.000 1.001 129 V HN 0.895 nan 8.190 nan 0.000 0.428 130 G N 3.243 112.129 108.800 0.143 0.000 2.356 130 G HA2 0.531 4.491 3.960 0.000 0.000 0.298 130 G HA3 0.531 4.491 3.960 0.000 0.000 0.298 130 G C -0.635 174.326 174.900 0.102 0.000 1.145 130 G CA -0.415 44.752 45.100 0.113 0.000 0.850 130 G HN 0.520 nan 8.290 nan 0.000 0.487 131 V N 2.020 122.002 119.914 0.114 0.000 2.368 131 V HA 0.554 4.674 4.120 0.000 0.000 0.266 131 V C 0.711 176.879 176.094 0.123 0.000 1.045 131 V CA -0.421 61.948 62.300 0.114 0.000 0.899 131 V CB 0.581 32.477 31.823 0.122 0.000 1.006 131 V HN 0.986 nan 8.190 nan 0.000 0.470 132 A N 5.956 128.847 122.820 0.119 0.000 2.320 132 A HA 0.750 5.070 4.320 0.000 0.000 0.334 132 A C 0.193 177.873 177.584 0.160 0.000 1.147 132 A CA -0.840 51.295 52.037 0.163 0.000 0.820 132 A CB 0.778 19.848 19.000 0.116 0.000 1.218 132 A HN 0.815 nan 8.150 nan 0.000 0.482 133 R N 1.022 121.638 120.500 0.193 0.000 2.679 133 R HA 0.249 4.589 4.340 0.000 0.000 0.268 133 R C -2.431 173.952 176.300 0.138 0.000 1.044 133 R CA -1.114 55.068 56.100 0.136 0.000 1.105 133 R CB -0.136 30.221 30.300 0.093 0.000 0.989 133 R HN 0.425 nan 8.270 nan 0.000 0.447 134 P HA -0.043 nan 4.420 nan 0.000 0.264 134 P C 0.504 177.856 177.300 0.087 0.000 1.193 134 P CA 0.976 64.122 63.100 0.076 0.000 0.763 134 P CB 0.626 32.356 31.700 0.051 0.000 0.810 135 G N 1.718 110.567 108.800 0.081 0.000 2.199 135 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 135 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 135 G C -0.326 174.655 174.900 0.135 0.000 0.982 135 G CA -0.147 45.002 45.100 0.083 0.000 0.632 135 G HN 0.578 nan 8.290 nan 0.000 0.529 136 Y N 2.179 122.485 120.300 0.010 0.000 2.331 136 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 136 Y C 0.243 176.147 175.900 0.006 0.000 0.992 136 Y CA -1.404 56.700 58.100 0.007 0.000 1.121 136 Y CB 0.943 39.408 38.460 0.008 0.000 1.184 136 Y HN 0.115 nan 8.280 nan 0.000 0.469 137 K N 6.657 126.741 120.400 -0.527 0.000 2.205 137 K HA 0.394 4.714 4.320 0.000 0.000 0.279 137 K C -1.006 175.074 176.600 -0.867 0.000 1.027 137 K CA -0.455 55.525 56.287 -0.512 0.000 0.932 137 K CB 0.982 33.320 32.500 -0.269 0.000 1.032 137 K HN 0.662 nan 8.250 nan 0.000 0.466 138 L N 4.029 124.945 121.223 -0.513 0.000 2.331 138 L HA 0.247 4.588 4.340 0.000 0.000 0.278 138 L C 0.464 177.191 176.870 -0.237 0.000 1.106 138 L CA -0.495 54.119 54.840 -0.376 0.000 0.824 138 L CB 0.433 42.388 42.059 -0.174 0.000 1.142 138 L HN 0.355 nan 8.230 nan 0.000 0.443 139 R N 2.214 122.606 120.500 -0.179 0.000 2.229 139 R HA 0.520 4.860 4.340 0.000 0.000 0.328 139 R C -0.358 175.867 176.300 -0.125 0.000 1.009 139 R CA -0.254 55.769 56.100 -0.128 0.000 0.864 139 R CB 1.497 31.744 30.300 -0.088 0.000 1.085 139 R HN 0.609 nan 8.270 nan 0.000 0.453 140 T N 2.022 116.498 114.554 -0.131 0.000 3.047 140 T HA 0.295 4.645 4.350 0.000 0.000 0.340 140 T C -2.125 172.455 174.700 -0.200 0.000 1.421 140 T CA -1.038 60.964 62.100 -0.163 0.000 1.090 140 T CB 1.445 70.241 68.868 -0.120 0.000 1.292 140 T HN 0.272 nan 8.240 nan 0.000 0.480 141 P HA 0.155 nan 4.420 nan 0.000 0.221 141 P C -0.284 176.812 177.300 -0.339 0.000 1.150 141 P CA 0.764 63.621 63.100 -0.404 0.000 0.800 141 P CB -0.027 31.287 31.700 -0.644 0.000 0.787 142 Y N 0.530 120.776 120.300 -0.090 0.000 2.316 142 Y HA 0.331 4.881 4.550 0.001 0.000 0.324 142 Y C -1.611 174.260 175.900 -0.048 0.000 1.267 142 Y CA -3.002 55.055 58.100 -0.072 0.000 1.311 142 Y CB 0.078 38.474 38.460 -0.106 0.000 1.267 142 Y HN -0.164 nan 8.280 nan 0.000 0.516 143 P HA 0.155 nan 4.420 nan 0.000 0.268 143 P C -0.877 176.483 177.300 0.100 0.000 1.541 143 P CA 0.256 63.409 63.100 0.088 0.000 1.093 143 P CB -0.234 31.509 31.700 0.071 0.000 1.551 144 I N -0.209 120.411 120.570 0.084 0.000 2.797 144 I HA 0.604 4.774 4.170 0.000 0.000 0.307 144 I C -0.565 175.597 176.117 0.075 0.000 1.033 144 I CA -0.886 60.478 61.300 0.106 0.000 1.071 144 I CB 2.401 40.465 38.000 0.107 0.000 1.255 144 I HN -0.106 nan 8.210 nan 0.000 0.445 145 T N 2.628 117.241 114.554 0.097 0.000 2.882 145 T HA 0.366 4.717 4.350 0.000 0.000 0.287 145 T C -0.078 174.667 174.700 0.075 0.000 0.992 145 T CA -0.200 61.949 62.100 0.082 0.000 1.076 145 T CB 1.128 70.062 68.868 0.109 0.000 0.961 145 T HN 0.681 nan 8.240 nan 0.000 0.490 146 T N 2.719 117.302 114.554 0.047 0.000 2.797 146 T HA 0.559 4.909 4.350 0.000 0.000 0.279 146 T C -0.479 174.249 174.700 0.047 0.000 0.991 146 T CA -0.523 61.600 62.100 0.038 0.000 0.979 146 T CB 1.072 69.940 68.868 0.001 0.000 0.943 146 T HN 0.329 nan 8.240 nan 0.000 0.444 147 V N 3.597 123.548 119.914 0.062 0.000 2.487 147 V HA 0.342 4.462 4.120 0.000 0.000 0.298 147 V C -0.030 176.108 176.094 0.072 0.000 1.028 147 V CA -0.958 61.382 62.300 0.066 0.000 0.860 147 V CB 1.825 33.694 31.823 0.078 0.000 0.991 147 V HN 0.850 nan 8.190 nan 0.000 0.427 148 E N 5.352 125.591 120.200 0.065 0.000 2.194 148 E HA 0.568 4.918 4.350 0.000 0.000 0.284 148 E C -1.000 175.648 176.600 0.080 0.000 1.035 148 E CA -0.119 56.324 56.400 0.072 0.000 0.836 148 E CB 1.421 31.156 29.700 0.058 0.000 1.070 148 E HN 0.508 nan 8.360 nan 0.000 0.401 149 I N 4.207 124.832 120.570 0.093 0.000 2.569 149 I HA 0.268 4.438 4.170 0.000 0.000 0.290 149 I C -2.441 173.732 176.117 0.095 0.000 1.088 149 I CA -2.738 58.622 61.300 0.100 0.000 1.047 149 I CB 2.133 40.207 38.000 0.124 0.000 1.237 149 I HN 0.218 nan 8.210 nan 0.000 0.421 150 P HA 0.016 nan 4.420 nan 0.000 0.265 150 P C -0.490 176.867 177.300 0.094 0.000 1.193 150 P CA -0.079 63.056 63.100 0.060 0.000 0.765 150 P CB 0.516 32.228 31.700 0.020 0.000 0.823 151 E N 2.296 122.549 120.200 0.090 0.000 2.366 151 E HA 0.079 4.429 4.350 0.000 0.000 0.266 151 E C -1.161 175.562 176.600 0.204 0.000 1.015 151 E CA -0.149 56.328 56.400 0.129 0.000 0.906 151 E CB 0.087 29.842 29.700 0.092 0.000 0.979 151 E HN 0.207 nan 8.360 nan 0.000 0.443 152 F N 4.385 124.357 119.950 0.037 0.000 2.443 152 F HA 0.426 4.953 4.527 -0.000 0.000 0.369 152 F C -0.117 175.685 175.800 0.003 0.000 1.090 152 F CA -1.662 56.355 58.000 0.028 0.000 1.129 152 F CB 0.788 39.823 39.000 0.058 0.000 1.367 152 F HN 0.524 nan 8.300 nan 0.000 0.465 153 A N 5.098 128.035 122.820 0.196 0.000 2.604 153 A HA 0.352 4.672 4.320 0.000 0.000 0.248 153 A C 0.051 177.536 177.584 -0.165 0.000 1.466 153 A CA 0.125 52.164 52.037 0.003 0.000 1.222 153 A CB -0.957 18.064 19.000 0.035 0.000 0.945 153 A HN 0.441 nan 8.150 nan 0.000 0.600 154 V N 1.045 120.694 119.914 -0.441 0.000 2.567 154 V HA 0.720 4.840 4.120 0.000 0.000 0.289 154 V C 0.111 175.793 176.094 -0.686 0.000 1.049 154 V CA 0.373 62.294 62.300 -0.631 0.000 0.969 154 V CB 1.694 32.910 31.823 -1.011 0.000 0.995 154 V HN 0.791 nan 8.190 nan 0.000 0.471 155 S N 3.236 118.606 115.700 -0.551 0.000 2.588 155 S HA 0.438 4.908 4.470 0.000 0.000 0.275 155 S C 0.665 175.153 174.600 -0.187 0.000 1.130 155 S CA -0.012 57.985 58.200 -0.338 0.000 0.855 155 S CB 1.560 64.681 63.200 -0.131 0.000 1.116 155 S HN 0.737 nan 8.310 nan 0.000 0.472 156 S N 1.731 117.480 115.700 0.081 0.000 2.365 156 S HA -0.174 4.296 4.470 0.000 0.000 0.225 156 S C 2.244 176.818 174.600 -0.043 0.000 1.039 156 S CA 2.069 60.326 58.200 0.094 0.000 1.033 156 S CB -0.789 62.481 63.200 0.117 0.000 0.887 156 S HN 1.024 nan 8.310 nan 0.000 0.447 157 S N 1.899 117.574 115.700 -0.041 0.000 2.383 157 S HA -0.046 4.424 4.470 0.000 0.000 0.227 157 S C 1.875 176.431 174.600 -0.073 0.000 1.026 157 S CA 1.058 59.225 58.200 -0.055 0.000 0.981 157 S CB -0.655 62.531 63.200 -0.024 0.000 0.818 157 S HN 0.348 nan 8.310 nan 0.000 0.472 158 L N 1.483 122.655 121.223 -0.084 0.000 2.042 158 L HA 0.079 4.419 4.340 0.000 0.000 0.210 158 L C 2.266 179.076 176.870 -0.100 0.000 1.076 158 L CA 1.591 56.377 54.840 -0.091 0.000 0.749 158 L CB -0.703 41.286 42.059 -0.116 0.000 0.893 158 L HN 0.371 nan 8.230 nan 0.000 0.432 159 L N -0.819 120.338 121.223 -0.110 0.000 2.046 159 L HA -0.175 4.165 4.340 0.000 0.000 0.208 159 L C 2.797 179.637 176.870 -0.050 0.000 1.077 159 L CA 1.275 56.067 54.840 -0.081 0.000 0.747 159 L CB -0.544 41.514 42.059 -0.002 0.000 0.896 159 L HN 0.239 nan 8.230 nan 0.000 0.432 160 R N -0.178 120.214 120.500 -0.180 0.000 2.127 160 R HA -0.220 4.120 4.340 0.000 0.000 0.238 160 R C 2.192 178.475 176.300 -0.028 0.000 1.134 160 R CA 1.599 57.537 56.100 -0.270 0.000 0.975 160 R CB -0.269 29.825 30.300 -0.344 0.000 0.865 160 R HN 0.475 nan 8.270 nan 0.000 0.447 161 E N 1.073 121.252 120.200 -0.035 0.000 2.072 161 E HA -0.164 4.186 4.350 0.000 0.000 0.190 161 E C 1.903 178.499 176.600 -0.006 0.000 0.982 161 E CA 0.794 57.189 56.400 -0.008 0.000 0.803 161 E CB 0.144 29.830 29.700 -0.023 0.000 0.755 161 E HN 0.245 nan 8.360 nan 0.000 0.453 162 R N -0.690 119.775 120.500 -0.059 0.000 2.096 162 R HA -0.139 4.201 4.340 0.000 0.000 0.235 162 R C 2.253 178.492 176.300 -0.103 0.000 1.127 162 R CA 1.646 57.680 56.100 -0.111 0.000 0.968 162 R CB -0.372 29.810 30.300 -0.198 0.000 0.861 162 R HN 0.329 nan 8.270 nan 0.000 0.440 163 Y N 0.757 121.068 120.300 0.018 0.000 2.200 163 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 163 Y C 2.544 178.487 175.900 0.072 0.000 1.137 163 Y CA 1.248 59.390 58.100 0.070 0.000 1.163 163 Y CB 0.015 38.565 38.460 0.150 0.000 0.988 163 Y HN -0.023 nan 8.280 nan 0.000 0.518 164 K N 0.772 121.298 120.400 0.210 0.000 2.097 164 K HA -0.180 4.140 4.320 0.000 0.000 0.205 164 K C 0.947 177.599 176.600 0.086 0.000 1.050 164 K CA 1.622 57.992 56.287 0.138 0.000 0.938 164 K CB -0.054 32.507 32.500 0.101 0.000 0.718 164 K HN 0.395 nan 8.250 nan 0.000 0.442 165 E N 0.493 120.728 120.200 0.058 0.000 2.445 165 E HA 0.006 4.357 4.350 0.000 0.000 0.189 165 E C -0.589 176.027 176.600 0.028 0.000 1.069 165 E CA -0.021 56.398 56.400 0.031 0.000 0.871 165 E CB 0.279 29.986 29.700 0.011 0.000 0.991 165 E HN 0.163 nan 8.360 nan 0.000 0.481 166 K N 0.932 121.362 120.400 0.050 0.000 3.035 166 K HA -0.240 4.080 4.320 0.000 0.000 0.262 166 K C -0.076 176.525 176.600 0.002 0.000 1.024 166 K CA 0.620 56.935 56.287 0.047 0.000 0.748 166 K CB -1.153 31.375 32.500 0.046 0.000 1.247 166 K HN 0.081 nan 8.250 nan 0.000 0.482 167 K N 0.876 121.251 120.400 -0.042 0.000 2.098 167 K HA 0.229 4.549 4.320 0.000 0.000 0.258 167 K C 0.040 176.567 176.600 -0.122 0.000 0.973 167 K CA -0.396 55.852 56.287 -0.065 0.000 0.898 167 K CB 1.351 33.815 32.500 -0.061 0.000 1.057 167 K HN 0.035 nan 8.250 nan 0.000 0.447 168 T N 1.137 115.642 114.554 -0.081 0.000 2.928 168 T HA 0.020 4.370 4.350 0.000 0.000 0.305 168 T C 0.262 174.883 174.700 -0.130 0.000 1.035 168 T CA -0.137 61.913 62.100 -0.083 0.000 1.145 168 T CB -0.053 68.800 68.868 -0.025 0.000 0.963 168 T HN 0.660 nan 8.240 nan 0.000 0.545 169 C N 4.914 124.122 119.300 -0.153 0.000 3.255 169 C HA 0.398 4.858 4.460 0.000 0.000 0.282 169 C C 0.806 175.788 174.990 -0.012 0.000 1.441 169 C CA -0.685 58.250 59.018 -0.139 0.000 1.785 169 C CB -1.156 26.394 27.740 -0.316 0.000 2.583 169 C HN 0.872 nan 8.230 nan 0.000 0.615 170 K N 0.594 120.973 120.400 -0.036 0.000 2.484 170 K HA 0.081 4.401 4.320 0.000 0.000 0.280 170 K C 0.065 176.658 176.600 -0.012 0.000 1.013 170 K CA 0.752 56.952 56.287 -0.146 0.000 1.029 170 K CB 0.081 32.395 32.500 -0.311 0.000 0.902 170 K HN 0.568 nan 8.250 nan 0.000 0.481 171 Y N 0.423 120.838 120.300 0.191 0.000 4.884 171 Y HA -0.351 4.199 4.550 0.000 0.000 0.276 171 Y C 0.797 176.936 175.900 0.398 0.000 0.915 171 Y CA 0.640 58.873 58.100 0.222 0.000 1.768 171 Y CB -1.439 37.095 38.460 0.124 0.000 1.172 171 Y HN 0.533 nan 8.280 nan 0.000 0.470 172 L N 0.310 121.810 121.223 0.461 0.000 2.298 172 L HA 0.195 4.535 4.340 0.000 0.000 0.209 172 L C 0.780 177.879 176.870 0.382 0.000 1.084 172 L CA 0.889 55.951 54.840 0.370 0.000 0.816 172 L CB 0.228 42.360 42.059 0.121 0.000 0.967 172 L HN 0.268 nan 8.230 nan 0.000 0.460 173 L N -4.587 116.829 121.223 0.323 0.000 2.415 173 L HA 0.681 5.021 4.340 0.000 0.000 0.256 173 L C -2.915 173.868 176.870 -0.145 0.000 1.010 173 L CA -2.180 52.658 54.840 -0.003 0.000 0.826 173 L CB 1.421 43.537 42.059 0.095 0.000 1.405 173 L HN -0.337 nan 8.230 nan 0.000 0.410 174 P HA 0.097 nan 4.420 nan 0.000 0.267 174 P C 0.099 177.414 177.300 0.025 0.000 1.200 174 P CA -0.048 62.915 63.100 -0.229 0.000 0.772 174 P CB 0.573 32.114 31.700 -0.266 0.000 0.855 175 E N 2.680 122.944 120.200 0.107 0.000 2.130 175 E HA -0.232 4.118 4.350 0.000 0.000 0.196 175 E C 1.296 177.939 176.600 0.071 0.000 0.998 175 E CA 1.456 57.911 56.400 0.092 0.000 0.806 175 E CB -0.203 29.551 29.700 0.089 0.000 0.738 175 E HN 0.564 nan 8.360 nan 0.000 0.459 176 K N 0.609 121.039 120.400 0.050 0.000 2.147 176 K HA -0.076 4.244 4.320 0.000 0.000 0.205 176 K C 2.215 178.848 176.600 0.055 0.000 1.049 176 K CA 0.974 57.285 56.287 0.041 0.000 0.936 176 K CB 0.005 32.511 32.500 0.010 0.000 0.722 176 K HN 0.004 nan 8.250 nan 0.000 0.446 177 V N 1.673 121.609 119.914 0.037 0.000 2.446 177 V HA -0.163 3.957 4.120 0.000 0.000 0.244 177 V C 2.210 178.381 176.094 0.128 0.000 1.039 177 V CA 1.278 63.609 62.300 0.052 0.000 1.045 177 V CB -0.357 31.468 31.823 0.003 0.000 0.681 177 V HN 0.288 nan 8.190 nan 0.000 0.459 178 Q N -0.242 119.641 119.800 0.140 0.000 2.061 178 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 178 Q C 2.379 178.454 176.000 0.124 0.000 0.984 178 Q CA 2.008 57.925 55.803 0.189 0.000 0.846 178 Q CB -0.441 28.418 28.738 0.201 0.000 0.902 178 Q HN 0.500 nan 8.270 nan 0.000 0.421 179 V N 0.175 120.151 119.914 0.103 0.000 2.295 179 V HA -0.293 3.827 4.120 0.000 0.000 0.246 179 V C 1.956 178.079 176.094 0.049 0.000 1.049 179 V CA 2.021 64.360 62.300 0.066 0.000 1.024 179 V CB -0.676 31.183 31.823 0.060 0.000 0.648 179 V HN 0.387 nan 8.190 nan 0.000 0.447 180 Y N 0.393 120.674 120.300 -0.032 0.000 2.114 180 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 180 Y C 2.277 178.118 175.900 -0.099 0.000 1.165 180 Y CA 2.065 60.130 58.100 -0.059 0.000 1.148 180 Y CB -0.191 38.235 38.460 -0.057 0.000 0.972 180 Y HN 0.184 nan 8.280 nan 0.000 0.504 181 I N 0.083 120.693 120.570 0.067 0.000 2.179 181 I HA -0.315 3.855 4.170 0.000 0.000 0.242 181 I C 2.151 178.139 176.117 -0.215 0.000 1.088 181 I CA 1.952 63.171 61.300 -0.134 0.000 1.357 181 I CB -0.393 37.444 38.000 -0.273 0.000 1.051 181 I HN 0.305 nan 8.210 nan 0.000 0.409 182 E N 0.143 120.270 120.200 -0.121 0.000 2.106 182 E HA -0.150 4.200 4.350 0.000 0.000 0.192 182 E C 2.338 178.872 176.600 -0.111 0.000 0.984 182 E CA 0.560 56.914 56.400 -0.076 0.000 0.806 182 E CB 0.043 29.750 29.700 0.011 0.000 0.750 182 E HN 0.286 nan 8.360 nan 0.000 0.458 183 R N 0.786 121.196 120.500 -0.151 0.000 2.082 183 R HA -0.101 4.239 4.340 0.000 0.000 0.234 183 R C 1.424 177.593 176.300 -0.219 0.000 1.136 183 R CA 1.493 57.486 56.100 -0.179 0.000 0.935 183 R CB -0.797 29.367 30.300 -0.227 0.000 0.842 183 R HN 0.209 nan 8.270 nan 0.000 0.430 184 N N -0.769 117.736 118.700 -0.324 0.000 2.398 184 N HA 0.087 4.827 4.740 0.000 0.000 0.188 184 N C 0.440 175.808 175.510 -0.236 0.000 1.122 184 N CA 0.605 53.470 53.050 -0.309 0.000 0.866 184 N CB 0.603 38.819 38.487 -0.453 0.000 0.970 184 N HN 0.383 nan 8.380 nan 0.000 0.462 185 G N 1.077 109.752 108.800 -0.209 0.000 2.323 185 G HA2 -0.289 3.672 3.960 0.000 0.000 0.292 185 G HA3 -0.289 3.672 3.960 0.000 0.000 0.292 185 G C -0.104 174.667 174.900 -0.215 0.000 1.040 185 G CA -0.044 44.957 45.100 -0.164 0.000 0.942 185 G HN 0.244 nan 8.290 nan 0.000 0.506 186 L N -1.000 120.017 121.223 -0.343 0.000 2.452 186 L HA 0.322 4.662 4.340 0.000 0.000 0.267 186 L C 1.474 178.066 176.870 -0.463 0.000 1.188 186 L CA -0.498 53.994 54.840 -0.581 0.000 0.821 186 L CB 0.220 41.686 42.059 -0.989 0.000 1.102 186 L HN 0.444 nan 8.230 nan 0.000 0.470 187 Y N -0.744 119.525 120.300 -0.052 0.000 4.177 187 Y HA -0.251 4.300 4.550 0.000 0.000 0.227 187 Y C 0.368 176.283 175.900 0.024 0.000 1.154 187 Y CA 0.287 58.383 58.100 -0.005 0.000 1.887 187 Y CB -2.535 35.935 38.460 0.017 0.000 1.594 187 Y HN 0.601 nan 8.280 nan 0.000 0.668 188 E N 0.000 120.249 120.200 0.082 0.000 2.725 188 E HA 0.000 4.350 4.350 0.000 0.000 0.291 188 E CA 0.000 56.441 56.400 0.068 0.000 0.976 188 E CB 0.000 29.725 29.700 0.041 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440