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 2fcb_1_A DATA FIRST_RESID 6 DATA SEQUENCE APPKAVLKLE PQWINVLQED SVTLTcRGTH SPESDSIQWF HNGNLIPTHT DATA SEQUENCE QPSYRFKANN NDSGEYTcQT GQTSLSDPVH LTVLSEWLVL QTPHLEFQEG DATA SEQUENCE ETIVLRcHSW KDKPLVKVTF FQNGKSKKFS RSDPNFSIPQ ANHSHSGDYH DATA SEQUENCE cTGNIGYTLY SSKPVTITVQ APA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.571 177.584 -0.022 0.000 1.274 6 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 6 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 7 P HA 0.469 nan 4.420 nan 0.000 0.268 7 P C -2.557 174.720 177.300 -0.039 0.000 1.205 7 P CA -0.490 62.587 63.100 -0.037 0.000 0.771 7 P CB -0.121 31.552 31.700 -0.044 0.000 0.858 8 P HA 0.060 nan 4.420 nan 0.000 0.270 8 P C -0.380 176.893 177.300 -0.045 0.000 1.223 8 P CA -0.289 62.788 63.100 -0.039 0.000 0.785 8 P CB 0.411 32.088 31.700 -0.040 0.000 0.923 9 K N 1.124 121.502 120.400 -0.037 0.000 2.185 9 K HA 0.628 4.948 4.320 -0.000 0.000 0.271 9 K C -0.123 176.451 176.600 -0.042 0.000 1.013 9 K CA -0.745 55.519 56.287 -0.038 0.000 0.943 9 K CB 0.789 33.272 32.500 -0.029 0.000 0.998 9 K HN 0.391 nan 8.250 nan 0.000 0.468 10 A N 2.362 125.151 122.820 -0.051 0.000 2.448 10 A HA 0.260 4.580 4.320 -0.000 0.000 0.239 10 A C -0.257 177.306 177.584 -0.036 0.000 1.080 10 A CA -0.565 51.437 52.037 -0.059 0.000 0.779 10 A CB 0.405 19.353 19.000 -0.087 0.000 1.026 10 A HN 0.516 nan 8.150 nan 0.000 0.499 11 V N 2.304 122.201 119.914 -0.029 0.000 2.417 11 V HA 0.395 4.514 4.120 -0.000 0.000 0.291 11 V C -0.621 175.481 176.094 0.014 0.000 1.024 11 V CA -0.477 61.821 62.300 -0.004 0.000 0.861 11 V CB 1.246 33.068 31.823 -0.001 0.000 0.985 11 V HN 0.755 nan 8.190 nan 0.000 0.436 12 L N 6.984 128.232 121.223 0.042 0.000 2.305 12 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 12 L C -0.382 176.540 176.870 0.087 0.000 1.013 12 L CA -0.153 54.744 54.840 0.096 0.000 0.819 12 L CB 1.180 43.322 42.059 0.140 0.000 1.227 12 L HN 0.452 nan 8.230 nan 0.000 0.417 13 K N 4.829 125.284 120.400 0.092 0.000 2.259 13 K HA 0.570 4.890 4.320 -0.000 0.000 0.249 13 K C -1.420 175.194 176.600 0.022 0.000 0.942 13 K CA -0.838 55.475 56.287 0.042 0.000 0.816 13 K CB 2.599 35.113 32.500 0.022 0.000 1.155 13 K HN 0.551 nan 8.250 nan 0.000 0.428 14 L N 1.791 122.996 121.223 -0.030 0.000 2.333 14 L HA 0.415 4.755 4.340 -0.000 0.000 0.280 14 L C -0.912 175.880 176.870 -0.131 0.000 1.004 14 L CA 0.075 54.865 54.840 -0.084 0.000 0.820 14 L CB 1.324 43.336 42.059 -0.078 0.000 1.247 14 L HN 0.418 nan 8.230 nan 0.000 0.416 15 E N 5.730 125.834 120.200 -0.160 0.000 2.260 15 E HA 0.458 4.807 4.350 -0.000 0.000 0.266 15 E C -2.591 173.891 176.600 -0.196 0.000 0.887 15 E CA -1.806 54.489 56.400 -0.174 0.000 0.777 15 E CB 1.904 31.522 29.700 -0.137 0.000 1.205 15 E HN 0.431 nan 8.360 nan 0.000 0.414 16 P HA 0.131 nan 4.420 nan 0.000 0.273 16 P C 0.741 177.831 177.300 -0.351 0.000 1.250 16 P CA -0.233 62.709 63.100 -0.263 0.000 0.793 16 P CB 0.852 32.442 31.700 -0.184 0.000 1.011 17 Q N -0.684 118.776 119.800 -0.566 0.000 2.437 17 Q HA -0.096 4.244 4.340 -0.000 0.000 0.210 17 Q C -0.171 175.583 176.000 -0.410 0.000 0.972 17 Q CA 0.676 56.175 55.803 -0.508 0.000 0.903 17 Q CB -0.140 28.258 28.738 -0.568 0.000 0.967 17 Q HN 0.522 nan 8.270 nan 0.000 0.486 18 W N 1.612 122.844 121.300 -0.114 0.000 2.347 18 W HA -0.017 4.643 4.660 0.000 0.000 0.333 18 W C 1.479 177.962 176.519 -0.060 0.000 1.383 18 W CA -0.534 56.760 57.345 -0.085 0.000 1.283 18 W CB 0.097 29.505 29.460 -0.086 0.000 1.253 18 W HN 0.141 nan 8.180 nan 0.000 0.563 19 I N 0.594 121.285 120.570 0.202 0.000 3.419 19 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 19 I C 0.219 176.436 176.117 0.167 0.000 1.268 19 I CA 0.069 61.457 61.300 0.148 0.000 1.414 19 I CB -0.394 37.684 38.000 0.131 0.000 1.074 19 I HN 0.337 nan 8.210 nan 0.000 0.457 20 N N 2.512 121.321 118.700 0.183 0.000 2.399 20 N HA 0.496 5.236 4.740 -0.000 0.000 0.284 20 N C -0.672 174.911 175.510 0.122 0.000 1.025 20 N CA -0.544 52.594 53.050 0.147 0.000 0.885 20 N CB 2.474 41.045 38.487 0.140 0.000 1.339 20 N HN 0.146 nan 8.380 nan 0.000 0.487 21 V N -0.849 119.130 119.914 0.108 0.000 3.156 21 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 21 V C -0.685 175.474 176.094 0.108 0.000 1.208 21 V CA -1.053 61.304 62.300 0.095 0.000 1.063 21 V CB 1.615 33.474 31.823 0.060 0.000 1.098 21 V HN 0.488 nan 8.190 nan 0.000 0.452 22 L N 0.683 121.991 121.223 0.142 0.000 2.330 22 L HA 0.527 4.867 4.340 -0.000 0.000 0.271 22 L C 0.275 177.224 176.870 0.132 0.000 1.013 22 L CA -0.711 54.204 54.840 0.125 0.000 0.816 22 L CB 1.774 43.932 42.059 0.165 0.000 1.287 22 L HN 0.746 nan 8.230 nan 0.000 0.435 23 Q N 1.852 121.709 119.800 0.096 0.000 2.333 23 Q HA -0.045 4.295 4.340 -0.000 0.000 0.299 23 Q C -0.103 176.032 176.000 0.224 0.000 1.067 23 Q CA 0.595 56.469 55.803 0.119 0.000 0.943 23 Q CB 0.432 29.197 28.738 0.045 0.000 1.233 23 Q HN 0.564 nan 8.270 nan 0.000 0.401 24 E N -0.568 119.716 120.200 0.140 0.000 4.202 24 E HA -0.162 4.187 4.350 -0.000 0.000 0.388 24 E C -0.795 175.808 176.600 0.005 0.000 0.580 24 E CA 0.768 57.213 56.400 0.075 0.000 1.386 24 E CB -0.928 28.810 29.700 0.063 0.000 1.836 24 E HN 0.657 nan 8.360 nan 0.000 0.378 25 D N 1.651 122.069 120.400 0.029 0.000 2.399 25 D HA 0.241 4.881 4.640 -0.000 0.000 0.241 25 D C -0.008 176.212 176.300 -0.133 0.000 1.133 25 D CA 0.302 54.289 54.000 -0.021 0.000 0.890 25 D CB 0.706 41.512 40.800 0.009 0.000 1.201 25 D HN -0.094 nan 8.370 nan 0.000 0.432 26 S N 0.490 116.087 115.700 -0.172 0.000 2.537 26 S HA 0.443 4.913 4.470 -0.000 0.000 0.275 26 S C -0.088 174.278 174.600 -0.390 0.000 1.272 26 S CA -0.751 57.281 58.200 -0.281 0.000 1.050 26 S CB 1.083 64.156 63.200 -0.212 0.000 0.961 26 S HN 0.156 nan 8.310 nan 0.000 0.496 27 V N 3.103 122.599 119.914 -0.696 0.000 2.638 27 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 27 V C -0.220 175.360 176.094 -0.856 0.000 1.052 27 V CA -0.658 61.164 62.300 -0.798 0.000 0.885 27 V CB 2.265 33.410 31.823 -1.131 0.000 0.999 27 V HN 0.883 nan 8.190 nan 0.000 0.424 28 T N 6.082 120.325 114.554 -0.518 0.000 2.809 28 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 28 T C -0.581 173.950 174.700 -0.282 0.000 0.992 28 T CA -0.318 61.551 62.100 -0.386 0.000 0.957 28 T CB 0.981 69.713 68.868 -0.228 0.000 0.942 28 T HN 0.352 nan 8.240 nan 0.000 0.439 29 L N 3.678 124.745 121.223 -0.260 0.000 2.329 29 L HA 0.692 5.031 4.340 -0.000 0.000 0.279 29 L C 0.430 177.390 176.870 0.151 0.000 1.014 29 L CA -0.868 53.920 54.840 -0.087 0.000 0.814 29 L CB 1.857 43.795 42.059 -0.201 0.000 1.257 29 L HN 0.712 nan 8.230 nan 0.000 0.424 30 T N -1.075 113.640 114.554 0.268 0.000 2.848 30 T HA 0.360 4.710 4.350 -0.000 0.000 0.285 30 T C -0.729 174.158 174.700 0.313 0.000 0.995 30 T CA -0.656 61.634 62.100 0.315 0.000 0.970 30 T CB 1.493 70.445 68.868 0.139 0.000 0.976 30 T HN 0.560 nan 8.240 nan 0.000 0.441 31 c N 4.176 122.925 118.600 0.248 0.000 2.281 31 c HA 0.720 5.290 4.570 -0.000 0.000 0.325 31 c C 0.297 174.380 174.090 -0.011 0.000 1.282 31 c CA -0.642 55.669 56.329 -0.030 0.000 1.640 31 c CB -0.346 41.914 42.510 -0.418 0.000 2.288 31 c HN 1.050 nan 8.230 nan 0.000 0.507 32 R N 3.764 124.254 120.500 -0.016 0.000 2.445 32 R HA 0.620 4.960 4.340 -0.000 0.000 0.308 32 R C 0.391 176.668 176.300 -0.038 0.000 0.961 32 R CA -0.085 56.010 56.100 -0.010 0.000 0.862 32 R CB 1.508 31.812 30.300 0.007 0.000 1.144 32 R HN 0.937 nan 8.270 nan 0.000 0.447 33 G N -0.123 108.653 108.800 -0.039 0.000 3.008 33 G HA2 0.139 4.099 3.960 -0.000 0.000 0.181 33 G HA3 0.139 4.099 3.960 -0.000 0.000 0.181 33 G C 0.540 175.402 174.900 -0.062 0.000 1.309 33 G CA 0.027 45.084 45.100 -0.072 0.000 1.009 33 G HN 0.601 nan 8.290 nan 0.000 0.584 34 T N -2.499 111.980 114.554 -0.126 0.000 3.051 34 T HA 0.203 4.553 4.350 -0.000 0.000 0.255 34 T C 0.841 175.586 174.700 0.074 0.000 1.085 34 T CA 0.587 62.640 62.100 -0.078 0.000 1.109 34 T CB -0.147 68.624 68.868 -0.161 0.000 0.921 34 T HN 0.327 nan 8.240 nan 0.000 0.488 35 H N 1.554 120.619 119.070 -0.008 0.000 2.760 35 H HA 0.707 5.263 4.556 -0.000 0.000 0.301 35 H C 0.165 175.491 175.328 -0.003 0.000 1.498 35 H CA -1.638 54.407 56.048 -0.006 0.000 1.525 35 H CB 0.299 30.058 29.762 -0.006 0.000 1.771 35 H HN 0.101 nan 8.280 nan 0.000 0.827 36 S N 1.194 116.983 115.700 0.149 0.000 2.586 36 S HA 0.307 4.777 4.470 -0.000 0.000 0.274 36 S C -2.106 172.537 174.600 0.072 0.000 1.281 36 S CA -0.987 57.258 58.200 0.075 0.000 1.035 36 S CB 0.596 63.821 63.200 0.041 0.000 0.962 36 S HN 0.378 nan 8.310 nan 0.000 0.512 37 P HA 0.104 nan 4.420 nan 0.000 0.267 37 P C -0.534 176.794 177.300 0.047 0.000 1.195 37 P CA 0.213 63.341 63.100 0.048 0.000 0.773 37 P CB 0.382 32.111 31.700 0.049 0.000 0.837 38 E N 0.156 120.383 120.200 0.045 0.000 2.331 38 E HA 0.299 4.649 4.350 -0.000 0.000 0.275 38 E C -0.867 175.760 176.600 0.045 0.000 0.895 38 E CA -0.698 55.727 56.400 0.041 0.000 0.753 38 E CB 1.740 31.463 29.700 0.038 0.000 1.216 38 E HN 0.287 nan 8.360 nan 0.000 0.434 39 S N 1.684 117.410 115.700 0.043 0.000 2.576 39 S HA 0.033 4.503 4.470 -0.000 0.000 0.276 39 S C 0.083 174.709 174.600 0.042 0.000 1.339 39 S CA -0.207 58.024 58.200 0.051 0.000 1.039 39 S CB 0.270 63.495 63.200 0.043 0.000 0.902 39 S HN 0.663 nan 8.310 nan 0.000 0.516 40 D N 0.327 120.758 120.400 0.051 0.000 2.911 40 D HA -0.153 4.486 4.640 -0.000 0.000 0.227 40 D C 0.553 176.865 176.300 0.020 0.000 1.164 40 D CA 1.290 55.312 54.000 0.036 0.000 0.782 40 D CB -1.598 39.215 40.800 0.021 0.000 1.094 40 D HN 0.636 nan 8.370 nan 0.000 0.425 41 S N -1.176 114.535 115.700 0.018 0.000 2.578 41 S HA 0.257 4.727 4.470 -0.000 0.000 0.231 41 S C 0.527 175.097 174.600 -0.051 0.000 0.994 41 S CA -0.547 57.648 58.200 -0.007 0.000 0.956 41 S CB 0.875 64.077 63.200 0.003 0.000 0.870 41 S HN 0.202 nan 8.310 nan 0.000 0.494 42 I N 2.209 122.737 120.570 -0.070 0.000 2.441 42 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 42 I C -0.246 175.715 176.117 -0.260 0.000 0.994 42 I CA -0.561 60.606 61.300 -0.222 0.000 1.144 42 I CB 1.579 39.358 38.000 -0.370 0.000 1.314 42 I HN 0.261 nan 8.210 nan 0.000 0.445 43 Q N 4.884 124.494 119.800 -0.317 0.000 2.368 43 Q HA 0.291 4.631 4.340 -0.000 0.000 0.256 43 Q C -1.493 174.194 176.000 -0.522 0.000 0.980 43 Q CA -0.302 55.295 55.803 -0.344 0.000 0.887 43 Q CB 1.382 30.028 28.738 -0.153 0.000 1.221 43 Q HN 0.457 nan 8.270 nan 0.000 0.458 44 W N 2.897 123.938 121.300 -0.431 0.000 2.433 44 W HA 0.459 5.119 4.660 -0.000 0.000 0.315 44 W C -0.724 175.479 176.519 -0.527 0.000 1.087 44 W CA -0.444 56.727 57.345 -0.290 0.000 1.205 44 W CB 0.931 30.265 29.460 -0.210 0.000 1.288 44 W HN 0.481 nan 8.180 nan 0.000 0.504 45 F N 2.572 122.722 119.950 0.335 0.000 2.493 45 F HA 0.261 4.788 4.527 -0.001 0.000 0.329 45 F C 0.072 176.000 175.800 0.214 0.000 1.126 45 F CA -1.040 57.081 58.000 0.202 0.000 0.937 45 F CB 1.400 40.461 39.000 0.101 0.000 1.146 45 F HN 0.261 nan 8.300 nan 0.000 0.442 46 H N 4.417 123.551 119.070 0.106 0.000 2.539 46 H HA 0.255 4.811 4.556 -0.001 0.000 0.332 46 H C -0.177 175.072 175.328 -0.132 0.000 1.031 46 H CA -0.592 55.321 56.048 -0.224 0.000 1.206 46 H CB 0.710 30.319 29.762 -0.255 0.000 1.446 46 H HN 0.748 nan 8.280 nan 0.000 0.496 47 N N 3.584 122.071 118.700 -0.355 0.000 2.721 47 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 47 N C 0.914 176.357 175.510 -0.112 0.000 1.072 47 N CA 1.466 54.344 53.050 -0.287 0.000 0.710 47 N CB -1.389 36.810 38.487 -0.479 0.000 0.993 47 N HN 1.078 nan 8.380 nan 0.000 0.547 48 G N -1.144 107.652 108.800 -0.007 0.000 2.143 48 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 48 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 48 G C -0.182 174.781 174.900 0.104 0.000 0.991 48 G CA 0.471 45.587 45.100 0.028 0.000 0.689 48 G HN 0.654 nan 8.290 nan 0.000 0.522 49 N N -0.909 117.890 118.700 0.164 0.000 2.249 49 N HA 0.599 5.338 4.740 -0.000 0.000 0.296 49 N C -0.432 175.214 175.510 0.225 0.000 1.051 49 N CA -0.951 52.204 53.050 0.175 0.000 0.815 49 N CB 2.117 40.634 38.487 0.050 0.000 1.487 49 N HN 0.205 nan 8.380 nan 0.000 0.475 50 L N 2.297 123.616 121.223 0.160 0.000 2.453 50 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 50 L C -0.728 176.091 176.870 -0.085 0.000 1.182 50 L CA 0.270 55.019 54.840 -0.151 0.000 0.858 50 L CB 0.241 42.202 42.059 -0.163 0.000 1.120 50 L HN 0.528 nan 8.230 nan 0.000 0.474 51 I N 7.702 128.203 120.570 -0.115 0.000 2.276 51 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 51 I C -1.466 174.605 176.117 -0.078 0.000 1.109 51 I CA -1.483 59.791 61.300 -0.044 0.000 1.229 51 I CB 0.632 38.612 38.000 -0.034 0.000 1.452 51 I HN 0.612 nan 8.210 nan 0.000 0.497 52 P HA -0.148 nan 4.420 nan 0.000 0.219 52 P C 1.450 178.683 177.300 -0.112 0.000 1.146 52 P CA 1.231 64.281 63.100 -0.083 0.000 0.808 52 P CB -0.026 31.637 31.700 -0.062 0.000 0.779 53 T N -5.249 109.200 114.554 -0.174 0.000 3.055 53 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 53 T C 0.669 175.061 174.700 -0.513 0.000 1.111 53 T CA 0.688 62.592 62.100 -0.328 0.000 1.118 53 T CB -0.625 68.002 68.868 -0.401 0.000 0.909 53 T HN 0.181 nan 8.240 nan 0.000 0.501 54 H N 1.419 120.399 119.070 -0.150 0.000 2.589 54 H HA 0.441 4.996 4.556 -0.001 0.000 0.335 54 H C 0.243 175.613 175.328 0.069 0.000 1.019 54 H CA -0.121 55.828 56.048 -0.164 0.000 1.213 54 H CB 1.813 31.196 29.762 -0.632 0.000 1.472 54 H HN 0.330 nan 8.280 nan 0.000 0.508 55 T N -0.454 114.226 114.554 0.211 0.000 3.332 55 T HA 0.116 4.466 4.350 -0.000 0.000 0.304 55 T C 0.216 175.043 174.700 0.212 0.000 0.971 55 T CA -0.616 61.602 62.100 0.197 0.000 0.954 55 T CB 0.593 69.498 68.868 0.062 0.000 1.175 55 T HN 0.264 nan 8.240 nan 0.000 0.519 56 Q N 1.403 121.392 119.800 0.314 0.000 2.205 56 Q HA 0.420 4.760 4.340 -0.000 0.000 0.249 56 Q C -2.125 174.108 176.000 0.389 0.000 0.948 56 Q CA -2.779 53.183 55.803 0.265 0.000 0.895 56 Q CB 1.338 30.203 28.738 0.212 0.000 1.249 56 Q HN -0.016 nan 8.270 nan 0.000 0.458 57 P HA -0.079 nan 4.420 nan 0.000 0.218 57 P C -0.269 177.263 177.300 0.388 0.000 1.148 57 P CA 1.299 64.544 63.100 0.242 0.000 0.822 57 P CB 0.399 32.179 31.700 0.134 0.000 0.784 58 S N -0.927 114.964 115.700 0.317 0.000 2.437 58 S HA 0.377 4.846 4.470 -0.000 0.000 0.305 58 S C -1.031 173.706 174.600 0.228 0.000 1.109 58 S CA -0.294 58.054 58.200 0.246 0.000 1.099 58 S CB 0.507 63.781 63.200 0.123 0.000 1.004 58 S HN -0.018 nan 8.310 nan 0.000 0.475 59 Y N 4.179 124.404 120.300 -0.124 0.000 2.447 59 Y HA 0.483 5.032 4.550 -0.001 0.000 0.325 59 Y C -0.522 175.237 175.900 -0.235 0.000 0.976 59 Y CA -1.329 56.540 58.100 -0.385 0.000 1.280 59 Y CB 0.352 38.125 38.460 -1.145 0.000 1.104 59 Y HN 0.574 nan 8.280 nan 0.000 0.486 60 R N 6.478 126.863 120.500 -0.191 0.000 2.460 60 R HA 0.705 5.045 4.340 -0.000 0.000 0.303 60 R C -1.483 174.674 176.300 -0.238 0.000 0.968 60 R CA -0.684 55.232 56.100 -0.307 0.000 0.889 60 R CB 1.621 31.822 30.300 -0.166 0.000 1.123 60 R HN 0.618 nan 8.270 nan 0.000 0.455 61 F N -1.602 118.055 119.950 -0.489 0.000 2.693 61 F HA 0.497 5.023 4.527 -0.001 0.000 0.309 61 F C -1.192 174.459 175.800 -0.248 0.000 1.129 61 F CA -1.529 56.253 58.000 -0.362 0.000 0.948 61 F CB 1.239 39.932 39.000 -0.512 0.000 1.315 61 F HN -0.026 nan 8.300 nan 0.000 0.447 62 K N 2.168 122.575 120.400 0.011 0.000 2.248 62 K HA 0.626 4.946 4.320 -0.000 0.000 0.281 62 K C -0.152 176.521 176.600 0.121 0.000 1.054 62 K CA -0.372 55.897 56.287 -0.030 0.000 0.903 62 K CB 1.694 34.196 32.500 0.005 0.000 1.077 62 K HN 0.933 nan 8.250 nan 0.000 0.474 63 A N 4.205 127.059 122.820 0.058 0.000 2.498 63 A HA 0.088 4.408 4.320 -0.000 0.000 0.239 63 A C 0.448 178.118 177.584 0.144 0.000 1.068 63 A CA -0.147 51.999 52.037 0.182 0.000 0.766 63 A CB 0.000 19.057 19.000 0.095 0.000 1.003 63 A HN 0.944 nan 8.150 nan 0.000 0.497 64 N N 1.249 120.037 118.700 0.146 0.000 2.455 64 N HA 0.150 4.890 4.740 -0.000 0.000 0.278 64 N C -0.218 175.348 175.510 0.093 0.000 1.291 64 N CA -0.863 52.244 53.050 0.096 0.000 0.780 64 N CB 0.759 39.294 38.487 0.080 0.000 1.520 64 N HN 0.408 nan 8.380 nan 0.000 0.486 65 N N 0.935 119.675 118.700 0.066 0.000 2.091 65 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 65 N C 0.749 176.316 175.510 0.094 0.000 1.021 65 N CA 1.373 54.463 53.050 0.068 0.000 0.862 65 N CB -0.589 37.921 38.487 0.039 0.000 1.018 65 N HN 0.549 nan 8.380 nan 0.000 0.429 66 N N 1.293 120.048 118.700 0.092 0.000 2.443 66 N HA -0.091 4.648 4.740 -0.000 0.000 0.184 66 N C 0.530 176.156 175.510 0.193 0.000 1.037 66 N CA 0.652 53.775 53.050 0.122 0.000 0.896 66 N CB -0.211 38.335 38.487 0.099 0.000 0.959 66 N HN 0.318 nan 8.380 nan 0.000 0.442 67 D N 0.039 120.521 120.400 0.136 0.000 2.363 67 D HA 0.030 4.669 4.640 -0.000 0.000 0.220 67 D C 0.112 176.543 176.300 0.219 0.000 0.994 67 D CA 0.298 54.342 54.000 0.073 0.000 0.890 67 D CB 0.015 40.855 40.800 0.065 0.000 0.906 67 D HN 0.030 nan 8.370 nan 0.000 0.530 68 S N -0.066 115.791 115.700 0.261 0.000 2.579 68 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 68 S C 0.908 175.728 174.600 0.368 0.000 1.345 68 S CA 0.272 58.643 58.200 0.285 0.000 1.031 68 S CB 1.434 64.749 63.200 0.191 0.000 0.892 68 S HN 0.475 nan 8.310 nan 0.000 0.529 69 G N 1.087 110.073 108.800 0.310 0.000 2.316 69 G HA2 0.046 4.006 3.960 -0.000 0.000 0.349 69 G HA3 0.046 4.006 3.960 -0.000 0.000 0.349 69 G C -1.287 173.735 174.900 0.203 0.000 1.274 69 G CA -0.825 44.405 45.100 0.216 0.000 1.018 69 G HN 0.724 nan 8.290 nan 0.000 0.486 70 E N -0.626 119.624 120.200 0.083 0.000 2.266 70 E HA 0.643 4.992 4.350 -0.000 0.000 0.277 70 E C -1.279 175.247 176.600 -0.124 0.000 1.018 70 E CA -0.650 55.752 56.400 0.003 0.000 0.840 70 E CB 0.781 30.531 29.700 0.083 0.000 1.082 70 E HN 0.433 nan 8.360 nan 0.000 0.395 71 Y N 1.734 122.088 120.300 0.090 0.000 2.391 71 Y HA 0.371 4.920 4.550 -0.001 0.000 0.341 71 Y C 0.029 176.045 175.900 0.193 0.000 0.965 71 Y CA -0.512 57.722 58.100 0.222 0.000 1.067 71 Y CB 2.356 40.961 38.460 0.242 0.000 1.199 71 Y HN 0.571 nan 8.280 nan 0.000 0.450 72 T N -0.766 114.045 114.554 0.428 0.000 2.864 72 T HA 0.819 5.169 4.350 -0.000 0.000 0.299 72 T C -0.650 174.269 174.700 0.364 0.000 1.166 72 T CA -0.855 61.422 62.100 0.295 0.000 1.007 72 T CB 1.304 70.257 68.868 0.141 0.000 1.219 72 T HN 1.009 nan 8.240 nan 0.000 0.506 73 c N 0.288 118.976 118.600 0.145 0.000 3.318 73 c HA 0.983 5.553 4.570 -0.000 0.000 0.322 73 c C -1.728 172.326 174.090 -0.060 0.000 1.398 73 c CA -0.759 55.525 56.329 -0.074 0.000 1.339 73 c CB 0.973 43.069 42.510 -0.689 0.000 1.668 73 c HN 1.493 nan 8.230 nan 0.000 0.462 74 Q N 0.502 120.229 119.800 -0.123 0.000 2.594 74 Q HA 0.663 5.003 4.340 -0.000 0.000 0.278 74 Q C -0.941 174.984 176.000 -0.125 0.000 0.961 74 Q CA -0.220 55.532 55.803 -0.084 0.000 0.844 74 Q CB 1.532 30.272 28.738 0.003 0.000 1.475 74 Q HN 1.213 nan 8.270 nan 0.000 0.389 75 T N -2.310 112.179 114.554 -0.108 0.000 2.922 75 T HA 0.597 4.947 4.350 -0.000 0.000 0.281 75 T C 1.039 175.699 174.700 -0.067 0.000 1.005 75 T CA -0.175 61.865 62.100 -0.099 0.000 0.982 75 T CB 1.168 69.973 68.868 -0.104 0.000 1.158 75 T HN 0.826 nan 8.240 nan 0.000 0.566 76 G N 0.033 108.801 108.800 -0.052 0.000 2.534 76 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.217 76 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.217 76 G C 1.124 175.995 174.900 -0.048 0.000 1.128 76 G CA 0.411 45.490 45.100 -0.034 0.000 0.784 76 G HN 0.802 nan 8.290 nan 0.000 0.542 77 Q N 0.753 120.496 119.800 -0.095 0.000 2.157 77 Q HA 0.124 4.464 4.340 -0.000 0.000 0.229 77 Q C -0.055 175.864 176.000 -0.134 0.000 0.827 77 Q CA 0.034 55.760 55.803 -0.128 0.000 1.055 77 Q CB -0.299 28.298 28.738 -0.235 0.000 1.157 77 Q HN 0.357 nan 8.270 nan 0.000 0.482 78 T N -2.752 111.742 114.554 -0.101 0.000 2.887 78 T HA 0.683 5.033 4.350 -0.000 0.000 0.292 78 T C -0.170 174.493 174.700 -0.060 0.000 1.087 78 T CA -0.614 61.435 62.100 -0.085 0.000 1.009 78 T CB 1.796 70.609 68.868 -0.091 0.000 1.203 78 T HN 0.003 nan 8.240 nan 0.000 0.518 79 S N 0.291 115.960 115.700 -0.053 0.000 2.693 79 S HA 0.565 5.035 4.470 -0.000 0.000 0.276 79 S C -0.109 174.462 174.600 -0.048 0.000 1.192 79 S CA -0.775 57.397 58.200 -0.047 0.000 0.994 79 S CB 0.656 63.831 63.200 -0.042 0.000 1.012 79 S HN 0.753 nan 8.310 nan 0.000 0.550 80 L N 3.070 124.259 121.223 -0.056 0.000 2.540 80 L HA 0.104 4.443 4.340 -0.000 0.000 0.276 80 L C 0.738 177.584 176.870 -0.039 0.000 1.212 80 L CA 0.412 55.216 54.840 -0.061 0.000 0.893 80 L CB 0.017 42.008 42.059 -0.114 0.000 1.138 80 L HN 0.795 nan 8.230 nan 0.000 0.491 81 S N 2.936 118.623 115.700 -0.022 0.000 2.589 81 S HA 0.170 4.639 4.470 -0.000 0.000 0.265 81 S C -0.007 174.598 174.600 0.009 0.000 1.342 81 S CA -0.816 57.381 58.200 -0.006 0.000 1.005 81 S CB 0.426 63.629 63.200 0.006 0.000 0.909 81 S HN 0.646 nan 8.310 nan 0.000 0.555 82 D N 2.600 123.011 120.400 0.017 0.000 2.362 82 D HA 0.386 5.026 4.640 -0.000 0.000 0.242 82 D C -1.867 174.458 176.300 0.043 0.000 1.132 82 D CA -1.019 52.999 54.000 0.029 0.000 0.907 82 D CB 0.393 41.212 40.800 0.032 0.000 1.195 82 D HN 0.469 nan 8.370 nan 0.000 0.429 83 P HA 0.180 nan 4.420 nan 0.000 0.279 83 P C -0.773 176.485 177.300 -0.070 0.000 1.252 83 P CA -0.566 62.523 63.100 -0.018 0.000 0.811 83 P CB 1.174 32.834 31.700 -0.067 0.000 1.035 84 V N -0.826 119.016 119.914 -0.121 0.000 2.769 84 V HA 0.625 4.744 4.120 -0.000 0.000 0.312 84 V C -1.034 174.906 176.094 -0.256 0.000 1.061 84 V CA -0.760 61.500 62.300 -0.066 0.000 0.931 84 V CB 1.353 33.218 31.823 0.070 0.000 1.010 84 V HN 0.512 nan 8.190 nan 0.000 0.433 85 H N 3.795 122.986 119.070 0.201 0.000 2.489 85 H HA 0.815 5.371 4.556 -0.001 0.000 0.343 85 H C -0.792 174.666 175.328 0.216 0.000 1.086 85 H CA -0.409 55.769 56.048 0.216 0.000 1.198 85 H CB 1.862 31.715 29.762 0.150 0.000 1.490 85 H HN 0.817 nan 8.280 nan 0.000 0.504 86 L N 2.134 123.567 121.223 0.350 0.000 2.365 86 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 86 L C -0.656 176.370 176.870 0.260 0.000 1.000 86 L CA -0.130 54.880 54.840 0.282 0.000 0.819 86 L CB 2.149 44.387 42.059 0.298 0.000 1.284 86 L HN 0.646 nan 8.230 nan 0.000 0.418 87 T N 4.019 118.693 114.554 0.200 0.000 2.809 87 T HA 0.602 4.952 4.350 -0.000 0.000 0.284 87 T C -0.993 173.793 174.700 0.143 0.000 0.992 87 T CA -0.327 61.873 62.100 0.167 0.000 0.957 87 T CB 1.286 70.240 68.868 0.144 0.000 0.942 87 T HN 0.322 nan 8.240 nan 0.000 0.439 88 V N 5.280 125.275 119.914 0.135 0.000 2.384 88 V HA 0.489 4.609 4.120 -0.000 0.000 0.287 88 V C -0.639 175.501 176.094 0.077 0.000 1.020 88 V CA -0.840 61.526 62.300 0.110 0.000 0.850 88 V CB 1.326 33.224 31.823 0.124 0.000 0.987 88 V HN 0.588 nan 8.190 nan 0.000 0.436 89 L N 4.074 125.331 121.223 0.056 0.000 2.334 89 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 89 L C 0.653 177.502 176.870 -0.035 0.000 1.020 89 L CA 0.131 54.983 54.840 0.020 0.000 0.812 89 L CB 2.222 44.298 42.059 0.028 0.000 1.264 89 L HN 0.754 nan 8.230 nan 0.000 0.439 90 S N 0.641 116.295 115.700 -0.078 0.000 2.514 90 S HA 0.562 5.032 4.470 -0.000 0.000 0.179 90 S C -0.165 174.292 174.600 -0.239 0.000 1.409 90 S CA -0.769 57.320 58.200 -0.184 0.000 1.138 90 S CB -0.110 62.998 63.200 -0.154 0.000 1.217 90 S HN 0.531 nan 8.310 nan 0.000 0.493 91 E N 0.142 120.199 120.200 -0.237 0.000 2.355 91 E HA 0.322 4.671 4.350 -0.000 0.000 0.261 91 E C -0.471 175.932 176.600 -0.329 0.000 0.943 91 E CA -0.776 55.517 56.400 -0.178 0.000 0.806 91 E CB 0.707 30.385 29.700 -0.037 0.000 1.286 91 E HN 0.574 nan 8.360 nan 0.000 0.424 92 W N 0.198 121.321 121.300 -0.295 0.000 2.640 92 W HA 0.212 4.870 4.660 -0.002 0.000 0.268 92 W C 0.538 176.897 176.519 -0.267 0.000 1.263 92 W CA 0.303 57.409 57.345 -0.399 0.000 1.344 92 W CB 0.560 29.436 29.460 -0.973 0.000 1.093 92 W HN 0.087 nan 8.180 nan 0.000 0.603 93 L N 0.211 121.454 121.223 0.034 0.000 2.388 93 L HA 0.646 4.986 4.340 -0.000 0.000 0.264 93 L C -1.077 175.819 176.870 0.043 0.000 0.998 93 L CA -1.125 53.732 54.840 0.027 0.000 0.817 93 L CB 2.448 44.550 42.059 0.073 0.000 1.338 93 L HN -0.547 nan 8.230 nan 0.000 0.414 94 V N 3.289 123.230 119.914 0.046 0.000 2.808 94 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 94 V C -1.506 174.632 176.094 0.072 0.000 1.099 94 V CA -0.611 61.732 62.300 0.073 0.000 0.920 94 V CB 2.422 34.293 31.823 0.080 0.000 1.014 94 V HN 0.556 nan 8.190 nan 0.000 0.425 95 L N 6.461 127.750 121.223 0.109 0.000 2.259 95 L HA 0.528 4.867 4.340 -0.000 0.000 0.288 95 L C 0.214 177.135 176.870 0.085 0.000 1.051 95 L CA 0.538 55.457 54.840 0.132 0.000 0.824 95 L CB 0.982 43.184 42.059 0.239 0.000 1.206 95 L HN 0.760 nan 8.230 nan 0.000 0.429 96 Q N 2.839 122.603 119.800 -0.059 0.000 2.293 96 Q HA 0.465 4.805 4.340 -0.000 0.000 0.251 96 Q C -0.356 175.692 176.000 0.080 0.000 0.930 96 Q CA -0.266 55.464 55.803 -0.122 0.000 0.893 96 Q CB 1.580 29.907 28.738 -0.686 0.000 1.215 96 Q HN 0.638 nan 8.270 nan 0.000 0.425 97 T N 0.772 115.531 114.554 0.341 0.000 2.916 97 T HA 0.383 4.733 4.350 -0.000 0.000 0.305 97 T C -2.351 172.584 174.700 0.392 0.000 1.119 97 T CA -2.087 60.266 62.100 0.422 0.000 1.008 97 T CB 1.324 70.367 68.868 0.293 0.000 1.129 97 T HN 0.238 nan 8.240 nan 0.000 0.480 98 P HA 0.213 nan 4.420 nan 0.000 0.230 98 P C -0.196 176.742 177.300 -0.603 0.000 1.168 98 P CA 0.618 63.530 63.100 -0.313 0.000 0.793 98 P CB 0.190 31.579 31.700 -0.517 0.000 0.851 99 H N -2.434 116.661 119.070 0.041 0.000 3.037 99 H HA 0.276 4.832 4.556 -0.000 0.000 0.355 99 H C 0.537 175.804 175.328 -0.102 0.000 1.263 99 H CA -0.697 55.242 56.048 -0.181 0.000 1.129 99 H CB 1.062 30.430 29.762 -0.655 0.000 1.861 99 H HN -0.238 nan 8.280 nan 0.000 0.546 100 L N -0.308 120.942 121.223 0.044 0.000 2.354 100 L HA 0.171 4.511 4.340 -0.000 0.000 0.212 100 L C 0.660 177.561 176.870 0.052 0.000 1.091 100 L CA 0.864 55.761 54.840 0.095 0.000 0.828 100 L CB 0.394 42.507 42.059 0.090 0.000 0.973 100 L HN 0.474 nan 8.230 nan 0.000 0.461 101 E N -0.424 119.684 120.200 -0.154 0.000 2.222 101 E HA 0.480 4.829 4.350 -0.000 0.000 0.267 101 E C -1.574 174.755 176.600 -0.451 0.000 0.884 101 E CA -0.550 55.770 56.400 -0.133 0.000 0.764 101 E CB 1.758 31.419 29.700 -0.067 0.000 1.169 101 E HN -0.155 nan 8.360 nan 0.000 0.413 102 F N 0.907 120.884 119.950 0.044 0.000 2.603 102 F HA 0.362 4.888 4.527 -0.001 0.000 0.317 102 F C 0.218 176.035 175.800 0.028 0.000 1.066 102 F CA -0.778 57.233 58.000 0.018 0.000 0.941 102 F CB 1.969 40.989 39.000 0.033 0.000 1.291 102 F HN 0.299 nan 8.300 nan 0.000 0.472 103 Q N 0.566 120.485 119.800 0.198 0.000 2.215 103 Q HA 0.321 4.661 4.340 -0.000 0.000 0.256 103 Q C -0.867 175.217 176.000 0.139 0.000 0.972 103 Q CA -1.008 54.870 55.803 0.124 0.000 0.889 103 Q CB 1.785 30.561 28.738 0.063 0.000 1.281 103 Q HN 0.550 nan 8.270 nan 0.000 0.456 104 E N -0.158 120.109 120.200 0.111 0.000 2.414 104 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 104 E C 0.514 177.159 176.600 0.075 0.000 1.000 104 E CA 0.830 57.292 56.400 0.103 0.000 0.914 104 E CB 0.347 30.100 29.700 0.088 0.000 0.948 104 E HN 0.932 nan 8.360 nan 0.000 0.444 105 G N 2.910 111.750 108.800 0.067 0.000 2.232 105 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 105 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 105 G C 0.094 175.011 174.900 0.028 0.000 0.996 105 G CA -0.199 44.926 45.100 0.041 0.000 0.626 105 G HN 0.545 nan 8.290 nan 0.000 0.509 106 E N 1.056 121.286 120.200 0.049 0.000 2.373 106 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 106 E C -0.212 176.361 176.600 -0.045 0.000 1.073 106 E CA 0.109 56.540 56.400 0.050 0.000 0.894 106 E CB 0.663 30.466 29.700 0.172 0.000 1.008 106 E HN 0.132 nan 8.360 nan 0.000 0.420 107 T N 2.460 116.977 114.554 -0.062 0.000 2.780 107 T HA 0.317 4.667 4.350 -0.000 0.000 0.294 107 T C 0.252 174.770 174.700 -0.304 0.000 0.949 107 T CA -0.325 61.672 62.100 -0.170 0.000 1.074 107 T CB 0.154 68.954 68.868 -0.115 0.000 0.910 107 T HN 0.237 nan 8.240 nan 0.000 0.501 108 I N 3.448 123.700 120.570 -0.530 0.000 2.336 108 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 108 I C -0.395 175.436 176.117 -0.478 0.000 0.991 108 I CA -0.850 59.985 61.300 -0.774 0.000 1.227 108 I CB 1.400 38.796 38.000 -1.007 0.000 1.366 108 I HN 0.237 nan 8.210 nan 0.000 0.466 109 V N 7.733 127.499 119.914 -0.247 0.000 2.409 109 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 109 V C -0.027 176.113 176.094 0.076 0.000 1.020 109 V CA -0.456 61.783 62.300 -0.102 0.000 0.848 109 V CB 1.681 33.509 31.823 0.008 0.000 0.990 109 V HN 0.503 nan 8.190 nan 0.000 0.430 110 L N 4.718 125.937 121.223 -0.007 0.000 2.323 110 L HA 0.789 5.129 4.340 -0.000 0.000 0.265 110 L C -0.209 176.685 176.870 0.040 0.000 1.012 110 L CA -0.841 54.038 54.840 0.065 0.000 0.820 110 L CB 2.220 44.307 42.059 0.046 0.000 1.334 110 L HN 0.566 nan 8.230 nan 0.000 0.427 111 R N 0.719 121.167 120.500 -0.086 0.000 2.548 111 R HA 0.350 4.690 4.340 -0.000 0.000 0.280 111 R C -1.728 174.563 176.300 -0.014 0.000 1.061 111 R CA -0.506 55.532 56.100 -0.103 0.000 0.915 111 R CB 1.946 31.938 30.300 -0.513 0.000 1.210 111 R HN 0.767 nan 8.270 nan 0.000 0.442 112 c N 5.084 123.787 118.600 0.172 0.000 2.192 112 c HA 0.346 4.916 4.570 -0.000 0.000 0.337 112 c C -0.229 173.883 174.090 0.037 0.000 1.103 112 c CA -0.255 56.114 56.329 0.068 0.000 1.581 112 c CB -1.327 41.127 42.510 -0.092 0.000 2.070 112 c HN 0.783 nan 8.230 nan 0.000 0.485 113 H N 3.655 122.659 119.070 -0.109 0.000 2.489 113 H HA 0.537 5.093 4.556 -0.000 0.000 0.322 113 H C 0.256 175.561 175.328 -0.037 0.000 1.091 113 H CA 0.143 56.123 56.048 -0.113 0.000 1.291 113 H CB 1.266 30.903 29.762 -0.209 0.000 1.436 113 H HN 0.706 nan 8.280 nan 0.000 0.480 114 S N 3.391 118.808 115.700 -0.472 0.000 2.617 114 S HA 0.156 4.626 4.470 -0.000 0.000 0.283 114 S C -0.547 173.743 174.600 -0.518 0.000 1.189 114 S CA -1.052 56.951 58.200 -0.329 0.000 1.036 114 S CB 0.710 63.847 63.200 -0.105 0.000 1.014 114 S HN 0.740 nan 8.310 nan 0.000 0.522 115 W N 2.932 123.968 121.300 -0.439 0.000 2.347 115 W HA 0.222 4.883 4.660 0.002 0.000 0.333 115 W C 0.620 176.944 176.519 -0.324 0.000 1.383 115 W CA -0.101 56.970 57.345 -0.457 0.000 1.283 115 W CB -0.531 28.517 29.460 -0.686 0.000 1.253 115 W HN 0.987 nan 8.180 nan 0.000 0.563 116 K N 4.699 124.643 120.400 -0.761 0.000 3.088 116 K HA -0.322 3.998 4.320 -0.000 0.000 0.273 116 K C 0.057 176.462 176.600 -0.325 0.000 1.111 116 K CA 1.167 57.067 56.287 -0.646 0.000 0.803 116 K CB -1.222 30.674 32.500 -1.006 0.000 1.226 116 K HN 0.763 nan 8.250 nan 0.000 0.485 117 D N -0.264 120.001 120.400 -0.226 0.000 2.751 117 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 117 D C -0.169 176.080 176.300 -0.084 0.000 1.149 117 D CA 1.234 55.174 54.000 -0.101 0.000 0.682 117 D CB -0.146 40.648 40.800 -0.009 0.000 1.068 117 D HN 0.290 nan 8.370 nan 0.000 0.429 118 K N 0.318 120.667 120.400 -0.084 0.000 2.414 118 K HA 0.173 4.492 4.320 -0.000 0.000 0.272 118 K C -2.191 174.412 176.600 0.005 0.000 0.993 118 K CA -1.110 55.172 56.287 -0.007 0.000 0.964 118 K CB -0.188 32.376 32.500 0.107 0.000 0.925 118 K HN 0.043 nan 8.250 nan 0.000 0.487 119 P HA 0.039 nan 4.420 nan 0.000 0.267 119 P C -0.670 176.631 177.300 0.001 0.000 1.209 119 P CA -0.244 62.854 63.100 -0.002 0.000 0.763 119 P CB 0.373 32.067 31.700 -0.009 0.000 0.816 120 L N 6.209 127.427 121.223 -0.008 0.000 2.333 120 L HA 0.586 4.926 4.340 -0.000 0.000 0.280 120 L C -0.606 176.240 176.870 -0.039 0.000 1.004 120 L CA -0.645 54.188 54.840 -0.012 0.000 0.820 120 L CB 1.646 43.697 42.059 -0.013 0.000 1.247 120 L HN 0.242 nan 8.230 nan 0.000 0.416 121 V N 1.591 121.476 119.914 -0.049 0.000 3.001 121 V HA 0.648 4.767 4.120 -0.000 0.000 0.314 121 V C -0.275 175.777 176.094 -0.069 0.000 1.099 121 V CA -1.208 61.051 62.300 -0.068 0.000 0.989 121 V CB 1.701 33.486 31.823 -0.062 0.000 1.040 121 V HN 0.712 nan 8.190 nan 0.000 0.434 122 K N 0.523 120.860 120.400 -0.105 0.000 3.653 122 K HA -0.096 4.224 4.320 -0.000 0.000 0.275 122 K C -0.477 176.065 176.600 -0.097 0.000 0.962 122 K CA 0.590 56.844 56.287 -0.054 0.000 0.773 122 K CB -1.208 31.401 32.500 0.182 0.000 1.463 122 K HN 0.700 nan 8.250 nan 0.000 0.450 123 V N 1.531 121.240 119.914 -0.341 0.000 2.432 123 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 123 V C 0.695 176.549 176.094 -0.401 0.000 1.043 123 V CA -0.150 61.941 62.300 -0.349 0.000 0.925 123 V CB 1.746 33.346 31.823 -0.372 0.000 0.985 123 V HN 0.345 nan 8.190 nan 0.000 0.466 124 T N 5.649 119.999 114.554 -0.339 0.000 2.824 124 T HA 0.639 4.989 4.350 -0.000 0.000 0.282 124 T C -0.707 173.602 174.700 -0.651 0.000 0.993 124 T CA -0.165 61.720 62.100 -0.359 0.000 0.967 124 T CB 0.823 69.547 68.868 -0.240 0.000 0.960 124 T HN 0.276 nan 8.240 nan 0.000 0.441 125 F N 2.616 122.260 119.950 -0.509 0.000 2.421 125 F HA 0.696 5.223 4.527 0.000 0.000 0.337 125 F C -0.317 175.173 175.800 -0.518 0.000 1.105 125 F CA -1.044 56.710 58.000 -0.411 0.000 1.049 125 F CB 0.981 39.594 39.000 -0.645 0.000 1.139 125 F HN 0.442 nan 8.300 nan 0.000 0.479 126 F N 0.996 120.888 119.950 -0.097 0.000 2.563 126 F HA 0.479 5.007 4.527 0.001 0.000 0.316 126 F C -0.376 175.346 175.800 -0.130 0.000 1.076 126 F CA -0.996 56.929 58.000 -0.124 0.000 0.921 126 F CB 1.989 40.841 39.000 -0.248 0.000 1.209 126 F HN 0.304 nan 8.300 nan 0.000 0.462 127 Q N 2.312 122.107 119.800 -0.009 0.000 2.309 127 Q HA 0.332 4.672 4.340 -0.000 0.000 0.270 127 Q C -0.725 175.214 176.000 -0.101 0.000 1.023 127 Q CA -0.533 55.046 55.803 -0.373 0.000 0.758 127 Q CB 0.829 29.319 28.738 -0.413 0.000 1.247 127 Q HN 0.759 nan 8.270 nan 0.000 0.455 128 N N 3.160 121.813 118.700 -0.078 0.000 2.727 128 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 128 N C 0.536 176.078 175.510 0.052 0.000 1.048 128 N CA 1.569 54.618 53.050 -0.002 0.000 0.714 128 N CB -1.402 37.075 38.487 -0.017 0.000 0.959 128 N HN 1.098 nan 8.380 nan 0.000 0.544 129 G N -1.980 106.892 108.800 0.120 0.000 2.179 129 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 129 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 129 G C -0.062 175.000 174.900 0.269 0.000 0.977 129 G CA 0.829 46.009 45.100 0.134 0.000 0.641 129 G HN 0.386 nan 8.290 nan 0.000 0.533 130 K N 1.350 121.900 120.400 0.250 0.000 2.159 130 K HA 0.577 4.897 4.320 -0.000 0.000 0.266 130 K C 0.595 177.296 176.600 0.168 0.000 0.975 130 K CA 0.017 56.425 56.287 0.203 0.000 0.865 130 K CB 1.668 34.222 32.500 0.091 0.000 1.087 130 K HN 0.569 nan 8.250 nan 0.000 0.446 131 S N 2.055 117.770 115.700 0.025 0.000 2.533 131 S HA 0.204 4.674 4.470 -0.000 0.000 0.282 131 S C 0.529 175.034 174.600 -0.160 0.000 1.304 131 S CA -0.285 57.740 58.200 -0.291 0.000 1.063 131 S CB 0.993 63.997 63.200 -0.327 0.000 0.881 131 S HN 0.393 nan 8.310 nan 0.000 0.493 132 K N 1.146 121.419 120.400 -0.211 0.000 2.425 132 K HA 0.355 4.675 4.320 -0.000 0.000 0.201 132 K C 0.077 176.562 176.600 -0.192 0.000 1.128 132 K CA 0.320 56.547 56.287 -0.101 0.000 1.000 132 K CB 0.380 32.905 32.500 0.041 0.000 0.961 132 K HN 0.688 nan 8.250 nan 0.000 0.555 133 K N 0.012 120.239 120.400 -0.288 0.000 2.589 133 K HA 0.209 4.529 4.320 -0.000 0.000 0.265 133 K C -2.001 174.576 176.600 -0.039 0.000 0.935 133 K CA -0.518 55.649 56.287 -0.199 0.000 0.850 133 K CB 1.473 33.681 32.500 -0.487 0.000 1.372 133 K HN -0.102 nan 8.250 nan 0.000 0.420 134 F N 1.378 121.268 119.950 -0.101 0.000 2.551 134 F HA 0.645 5.171 4.527 -0.001 0.000 0.316 134 F C -1.111 174.681 175.800 -0.014 0.000 1.089 134 F CA -0.346 57.603 58.000 -0.085 0.000 0.915 134 F CB 2.119 41.057 39.000 -0.103 0.000 1.186 134 F HN 0.313 nan 8.300 nan 0.000 0.456 135 S N 5.216 120.236 115.700 -1.134 0.000 2.546 135 S HA 0.307 4.777 4.470 -0.000 0.000 0.272 135 S C 0.569 174.635 174.600 -0.890 0.000 1.140 135 S CA -0.725 57.033 58.200 -0.736 0.000 0.920 135 S CB 1.525 64.582 63.200 -0.238 0.000 1.083 135 S HN 0.999 nan 8.310 nan 0.000 0.476 136 R N 2.417 122.614 120.500 -0.505 0.000 2.083 136 R HA -0.055 4.284 4.340 -0.000 0.000 0.237 136 R C 1.022 177.213 176.300 -0.182 0.000 1.137 136 R CA 2.511 58.457 56.100 -0.256 0.000 0.951 136 R CB -0.268 29.988 30.300 -0.072 0.000 0.851 136 R HN 0.708 nan 8.270 nan 0.000 0.434 137 S N -1.854 113.763 115.700 -0.139 0.000 2.800 137 S HA 0.057 4.527 4.470 -0.000 0.000 0.266 137 S C -0.645 173.926 174.600 -0.047 0.000 1.029 137 S CA -0.580 57.571 58.200 -0.082 0.000 1.302 137 S CB 0.336 63.507 63.200 -0.049 0.000 1.212 137 S HN 0.266 nan 8.310 nan 0.000 0.683 138 D N 3.886 124.261 120.400 -0.041 0.000 2.313 138 D HA 0.381 5.021 4.640 -0.000 0.000 0.239 138 D C -1.670 174.680 176.300 0.083 0.000 1.142 138 D CA -1.979 52.030 54.000 0.015 0.000 0.847 138 D CB 1.796 42.603 40.800 0.012 0.000 1.082 138 D HN 0.093 nan 8.370 nan 0.000 0.480 139 P HA 0.067 nan 4.420 nan 0.000 0.257 139 P C -0.607 176.898 177.300 0.343 0.000 1.281 139 P CA -0.143 63.080 63.100 0.205 0.000 0.826 139 P CB 0.363 32.122 31.700 0.098 0.000 1.237 140 N N 0.717 119.534 118.700 0.195 0.000 2.405 140 N HA 0.331 5.071 4.740 -0.000 0.000 0.299 140 N C -1.244 174.201 175.510 -0.108 0.000 1.075 140 N CA -0.212 52.883 53.050 0.075 0.000 0.884 140 N CB 1.318 39.837 38.487 0.054 0.000 1.194 140 N HN -0.046 nan 8.380 nan 0.000 0.491 141 F N 1.424 121.082 119.950 -0.486 0.000 2.557 141 F HA 0.372 4.899 4.527 -0.000 0.000 0.316 141 F C -0.779 174.796 175.800 -0.376 0.000 1.141 141 F CA -1.078 56.508 58.000 -0.690 0.000 0.922 141 F CB 1.124 39.249 39.000 -1.459 0.000 1.194 141 F HN 0.390 nan 8.300 nan 0.000 0.443 142 S N 6.166 121.495 115.700 -0.618 0.000 2.526 142 S HA 0.800 5.270 4.470 -0.000 0.000 0.293 142 S C -1.049 173.096 174.600 -0.759 0.000 1.092 142 S CA -0.713 57.122 58.200 -0.609 0.000 0.980 142 S CB 1.660 64.680 63.200 -0.300 0.000 1.048 142 S HN 0.534 nan 8.310 nan 0.000 0.483 143 I N 3.537 123.669 120.570 -0.731 0.000 2.428 143 I HA 0.323 4.492 4.170 -0.000 0.000 0.279 143 I C -1.919 173.942 176.117 -0.426 0.000 1.040 143 I CA -2.456 58.455 61.300 -0.649 0.000 1.171 143 I CB 1.688 39.184 38.000 -0.840 0.000 1.312 143 I HN 0.461 nan 8.210 nan 0.000 0.470 144 P HA -0.209 nan 4.420 nan 0.000 0.218 144 P C -0.012 177.210 177.300 -0.130 0.000 1.165 144 P CA 1.651 64.650 63.100 -0.169 0.000 0.922 144 P CB 0.152 31.786 31.700 -0.111 0.000 0.794 145 Q N -1.355 118.387 119.800 -0.098 0.000 2.932 145 Q HA 0.519 4.859 4.340 -0.000 0.000 0.248 145 Q C -0.837 175.176 176.000 0.022 0.000 0.982 145 Q CA -0.701 55.083 55.803 -0.032 0.000 0.730 145 Q CB 1.252 29.993 28.738 0.005 0.000 1.249 145 Q HN 0.084 nan 8.270 nan 0.000 0.476 146 A N 2.902 125.706 122.820 -0.026 0.000 2.555 146 A HA 0.123 4.442 4.320 -0.000 0.000 0.233 146 A C 0.156 177.888 177.584 0.246 0.000 1.060 146 A CA 0.282 52.390 52.037 0.118 0.000 0.759 146 A CB 0.151 19.129 19.000 -0.036 0.000 0.995 146 A HN 0.827 nan 8.150 nan 0.000 0.506 147 N N 0.114 119.043 118.700 0.381 0.000 2.571 147 N HA 0.167 4.906 4.740 -0.000 0.000 0.273 147 N C 0.444 176.030 175.510 0.127 0.000 1.340 147 N CA -0.529 52.612 53.050 0.152 0.000 0.789 147 N CB 0.639 39.155 38.487 0.049 0.000 1.514 147 N HN 0.620 nan 8.380 nan 0.000 0.499 148 H N 0.928 120.015 119.070 0.028 0.000 2.426 148 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 148 H C 1.865 177.199 175.328 0.009 0.000 1.107 148 H CA 2.832 58.903 56.048 0.038 0.000 1.298 148 H CB -0.114 29.666 29.762 0.029 0.000 1.377 148 H HN 0.657 nan 8.280 nan 0.000 0.519 149 S N -1.350 114.244 115.700 -0.176 0.000 2.469 149 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 149 S C 1.490 175.959 174.600 -0.218 0.000 0.998 149 S CA 1.166 59.215 58.200 -0.252 0.000 0.957 149 S CB -0.556 62.503 63.200 -0.235 0.000 0.764 149 S HN 0.708 nan 8.310 nan 0.000 0.514 150 H N 0.995 120.082 119.070 0.027 0.000 2.547 150 H HA 0.339 4.895 4.556 -0.001 0.000 0.266 150 H C 0.495 175.938 175.328 0.192 0.000 0.988 150 H CA 0.126 56.247 56.048 0.122 0.000 1.147 150 H CB 0.168 29.986 29.762 0.093 0.000 1.365 150 H HN 0.303 nan 8.280 nan 0.000 0.589 151 S N 0.527 116.310 115.700 0.138 0.000 2.572 151 S HA 0.438 4.907 4.470 -0.000 0.000 0.279 151 S C 0.829 175.524 174.600 0.158 0.000 1.341 151 S CA 0.290 58.580 58.200 0.150 0.000 1.043 151 S CB 1.166 64.350 63.200 -0.026 0.000 0.887 151 S HN 0.716 nan 8.310 nan 0.000 0.516 152 G N 1.907 110.847 108.800 0.234 0.000 2.362 152 G HA2 0.201 4.160 3.960 -0.000 0.000 0.288 152 G HA3 0.201 4.160 3.960 -0.000 0.000 0.288 152 G C -2.385 172.636 174.900 0.202 0.000 1.305 152 G CA -0.997 44.183 45.100 0.133 0.000 0.910 152 G HN 0.517 nan 8.290 nan 0.000 0.518 153 D N 0.523 120.971 120.400 0.080 0.000 2.313 153 D HA 0.555 5.195 4.640 -0.000 0.000 0.239 153 D C -0.761 175.587 176.300 0.081 0.000 1.142 153 D CA 0.463 54.547 54.000 0.140 0.000 0.847 153 D CB 0.850 41.704 40.800 0.089 0.000 1.082 153 D HN 0.262 nan 8.370 nan 0.000 0.480 154 Y N 2.198 122.637 120.300 0.232 0.000 2.387 154 Y HA 0.336 4.885 4.550 -0.001 0.000 0.336 154 Y C 0.844 176.941 175.900 0.329 0.000 1.067 154 Y CA -0.576 57.697 58.100 0.288 0.000 1.114 154 Y CB 1.422 40.050 38.460 0.281 0.000 1.208 154 Y HN 0.393 nan 8.280 nan 0.000 0.458 155 H N 0.725 119.998 119.070 0.338 0.000 3.017 155 H HA 0.718 5.274 4.556 0.000 0.000 0.346 155 H C -1.515 173.983 175.328 0.284 0.000 1.286 155 H CA -1.362 54.825 56.048 0.233 0.000 1.120 155 H CB 1.228 31.042 29.762 0.086 0.000 1.860 155 H HN 0.828 nan 8.280 nan 0.000 0.542 156 c N 0.749 119.394 118.600 0.075 0.000 2.889 156 c HA 0.894 5.464 4.570 -0.000 0.000 0.307 156 c C 0.192 174.296 174.090 0.023 0.000 1.251 156 c CA -0.131 56.135 56.329 -0.106 0.000 1.593 156 c CB 1.094 43.402 42.510 -0.337 0.000 2.104 156 c HN 1.088 nan 8.230 nan 0.000 0.476 157 T N -0.686 113.881 114.554 0.022 0.000 2.916 157 T HA 0.969 5.319 4.350 -0.000 0.000 0.292 157 T C -0.158 174.543 174.700 0.002 0.000 1.064 157 T CA 0.154 62.311 62.100 0.094 0.000 1.011 157 T CB 1.632 70.615 68.868 0.192 0.000 1.152 157 T HN 2.444 nan 8.240 nan 0.000 0.510 158 G N 0.639 109.467 108.800 0.046 0.000 2.489 158 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 158 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 158 G C -2.039 172.896 174.900 0.057 0.000 1.487 158 G CA -1.016 44.092 45.100 0.014 0.000 0.795 158 G HN 0.805 nan 8.290 nan 0.000 0.513 159 N N -0.063 118.650 118.700 0.022 0.000 2.399 159 N HA 0.523 5.263 4.740 -0.000 0.000 0.295 159 N C -0.842 174.681 175.510 0.022 0.000 1.048 159 N CA -0.344 52.708 53.050 0.003 0.000 0.886 159 N CB 2.408 40.860 38.487 -0.058 0.000 1.185 159 N HN 0.320 nan 8.380 nan 0.000 0.487 160 I N 1.680 122.292 120.570 0.070 0.000 2.420 160 I HA 0.265 4.435 4.170 -0.000 0.000 0.282 160 I C 1.038 177.148 176.117 -0.012 0.000 1.019 160 I CA -0.251 61.093 61.300 0.075 0.000 1.130 160 I CB 1.071 39.185 38.000 0.190 0.000 1.262 160 I HN 0.737 nan 8.210 nan 0.000 0.454 161 G N 5.370 114.114 108.800 -0.094 0.000 2.531 161 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.274 161 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.274 161 G C -0.038 174.634 174.900 -0.381 0.000 1.159 161 G CA 0.285 45.285 45.100 -0.166 0.000 0.969 161 G HN 0.539 nan 8.290 nan 0.000 0.554 162 Y N 2.141 122.412 120.300 -0.049 0.000 2.555 162 Y HA 0.439 4.989 4.550 -0.001 0.000 0.259 162 Y C 1.447 177.273 175.900 -0.122 0.000 1.179 162 Y CA 0.686 58.747 58.100 -0.065 0.000 1.230 162 Y CB 0.719 39.147 38.460 -0.055 0.000 1.146 162 Y HN 0.382 nan 8.280 nan 0.000 0.526 163 T N 2.147 116.634 114.554 -0.111 0.000 2.767 163 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 163 T C -0.768 173.684 174.700 -0.412 0.000 0.973 163 T CA -0.458 61.452 62.100 -0.318 0.000 0.996 163 T CB 1.204 69.778 68.868 -0.490 0.000 0.927 163 T HN -0.050 nan 8.240 nan 0.000 0.456 164 L N 5.252 126.245 121.223 -0.382 0.000 2.260 164 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 164 L C -1.342 175.306 176.870 -0.370 0.000 1.057 164 L CA -0.359 54.327 54.840 -0.258 0.000 0.811 164 L CB -0.379 41.602 42.059 -0.130 0.000 1.184 164 L HN 0.575 nan 8.230 nan 0.000 0.429 165 Y N 2.652 122.920 120.300 -0.053 0.000 2.534 165 Y HA 0.673 5.222 4.550 -0.001 0.000 0.329 165 Y C 0.414 176.326 175.900 0.019 0.000 1.154 165 Y CA -0.417 57.665 58.100 -0.029 0.000 1.192 165 Y CB 2.129 40.582 38.460 -0.011 0.000 1.275 165 Y HN 0.593 nan 8.280 nan 0.000 0.491 166 S N 0.870 116.709 115.700 0.232 0.000 2.547 166 S HA 0.489 4.959 4.470 -0.000 0.000 0.281 166 S C -0.854 173.849 174.600 0.173 0.000 1.118 166 S CA -0.803 57.505 58.200 0.180 0.000 0.947 166 S CB 0.690 63.954 63.200 0.106 0.000 1.053 166 S HN 0.733 nan 8.310 nan 0.000 0.482 167 S N 4.287 120.103 115.700 0.193 0.000 2.632 167 S HA 0.586 5.055 4.470 -0.000 0.000 0.267 167 S C -0.220 174.450 174.600 0.116 0.000 1.276 167 S CA -0.699 57.591 58.200 0.151 0.000 0.998 167 S CB 0.441 63.734 63.200 0.155 0.000 0.953 167 S HN 0.646 nan 8.310 nan 0.000 0.547 168 K N 1.660 122.110 120.400 0.083 0.000 2.168 168 K HA 0.438 4.758 4.320 -0.000 0.000 0.258 168 K C -2.285 174.371 176.600 0.093 0.000 1.010 168 K CA -1.973 54.340 56.287 0.043 0.000 0.929 168 K CB 0.073 32.601 32.500 0.046 0.000 0.998 168 K HN 0.571 nan 8.250 nan 0.000 0.479 169 P HA 0.219 nan 4.420 nan 0.000 0.279 169 P C -0.804 176.594 177.300 0.163 0.000 1.252 169 P CA -0.535 62.652 63.100 0.146 0.000 0.811 169 P CB 1.211 32.961 31.700 0.084 0.000 1.035 170 V N 1.149 121.200 119.914 0.229 0.000 2.656 170 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 170 V C -0.626 175.626 176.094 0.263 0.000 1.051 170 V CA -0.390 62.041 62.300 0.217 0.000 0.893 170 V CB 2.098 34.050 31.823 0.217 0.000 0.999 170 V HN 0.559 nan 8.190 nan 0.000 0.426 171 T N 8.060 122.744 114.554 0.215 0.000 2.743 171 T HA 0.593 4.943 4.350 -0.000 0.000 0.293 171 T C -0.422 174.428 174.700 0.251 0.000 0.945 171 T CA 0.075 62.313 62.100 0.230 0.000 1.030 171 T CB 0.596 69.561 68.868 0.162 0.000 0.912 171 T HN 0.412 nan 8.240 nan 0.000 0.483 172 I N 3.129 123.893 120.570 0.324 0.000 2.404 172 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 172 I C 0.449 176.746 176.117 0.301 0.000 0.992 172 I CA -0.229 61.261 61.300 0.316 0.000 1.149 172 I CB 1.975 40.132 38.000 0.262 0.000 1.315 172 I HN 0.534 nan 8.210 nan 0.000 0.446 173 T N 5.472 120.193 114.554 0.278 0.000 2.786 173 T HA 0.506 4.855 4.350 -0.000 0.000 0.283 173 T C -0.516 174.354 174.700 0.283 0.000 0.992 173 T CA -0.474 61.772 62.100 0.243 0.000 0.954 173 T CB 1.197 70.173 68.868 0.180 0.000 0.934 173 T HN 0.163 nan 8.240 nan 0.000 0.440 174 V N 4.964 125.052 119.914 0.289 0.000 2.311 174 V HA 0.286 4.405 4.120 -0.000 0.000 0.275 174 V C 0.638 176.920 176.094 0.313 0.000 1.022 174 V CA -0.532 61.948 62.300 0.300 0.000 0.830 174 V CB 1.072 33.060 31.823 0.276 0.000 1.012 174 V HN 0.834 nan 8.190 nan 0.000 0.452 175 Q N 2.644 122.569 119.800 0.208 0.000 3.038 175 Q HA 0.498 4.838 4.340 -0.000 0.000 0.261 175 Q C 1.029 177.066 176.000 0.062 0.000 1.159 175 Q CA 0.083 55.962 55.803 0.126 0.000 0.357 175 Q CB 0.317 29.102 28.738 0.078 0.000 5.667 175 Q HN 0.795 nan 8.270 nan 0.000 0.325 176 A N 1.855 124.691 122.820 0.028 0.000 2.507 176 A HA 0.032 4.351 4.320 -0.000 0.000 0.235 176 A C -1.618 175.981 177.584 0.025 0.000 1.070 176 A CA -0.619 51.422 52.037 0.007 0.000 0.768 176 A CB -0.410 18.591 19.000 0.002 0.000 1.011 176 A HN 0.421 nan 8.150 nan 0.000 0.502 177 P HA 0.193 nan 4.420 nan 0.000 0.227 177 P C 0.590 177.902 177.300 0.020 0.000 1.161 177 P CA 1.383 64.496 63.100 0.022 0.000 0.788 177 P CB -0.315 31.392 31.700 0.011 0.000 0.822 178 A N 0.000 122.828 122.820 0.013 0.000 2.254 178 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 178 A CA 0.000 52.042 52.037 0.009 0.000 0.836 178 A CB 0.000 19.008 19.000 0.013 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486