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_A DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ XXXXXXXXNI 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 R N 1.421 121.866 120.500 -0.091 0.000 2.428 2 R HA 0.714 5.055 4.340 0.001 0.000 0.294 2 R C -0.613 175.578 176.300 -0.181 0.000 1.000 2 R CA -0.826 55.204 56.100 -0.116 0.000 0.960 2 R CB 1.632 31.870 30.300 -0.103 0.000 1.076 2 R HN 0.464 nan 8.270 nan 0.000 0.475 3 K N 3.262 123.568 120.400 -0.157 0.000 2.267 3 K HA 0.343 4.664 4.320 0.001 0.000 0.282 3 K C -0.422 176.017 176.600 -0.269 0.000 1.078 3 K CA -0.234 55.945 56.287 -0.180 0.000 0.903 3 K CB 0.831 33.201 32.500 -0.216 0.000 1.111 3 K HN 0.404 nan 8.250 nan 0.000 0.475 4 I N 2.270 122.636 120.570 -0.340 0.000 2.465 4 I HA 0.276 4.447 4.170 0.001 0.000 0.291 4 I C 0.702 176.666 176.117 -0.255 0.000 1.014 4 I CA -0.663 60.366 61.300 -0.451 0.000 1.093 4 I CB 1.654 39.090 38.000 -0.940 0.000 1.267 4 I HN 0.619 nan 8.210 nan 0.000 0.431 5 G N 6.634 115.314 108.800 -0.201 0.000 2.420 5 G HA2 0.593 4.554 3.960 0.001 0.000 0.284 5 G HA3 0.593 4.554 3.960 0.001 0.000 0.284 5 G C -0.447 174.375 174.900 -0.130 0.000 1.177 5 G CA -0.341 44.701 45.100 -0.097 0.000 0.841 5 G HN 0.405 nan 8.290 nan 0.000 0.527 6 I N 1.875 122.372 120.570 -0.121 0.000 2.465 6 I HA 0.413 4.584 4.170 0.001 0.000 0.291 6 I C -0.560 175.322 176.117 -0.391 0.000 1.014 6 I CA -0.664 60.523 61.300 -0.189 0.000 1.093 6 I CB 1.741 39.654 38.000 -0.145 0.000 1.267 6 I HN 0.389 nan 8.210 nan 0.000 0.431 7 I N 4.895 125.256 120.570 -0.348 0.000 2.439 7 I HA 0.612 4.783 4.170 0.001 0.000 0.283 7 I C 0.007 176.080 176.117 -0.074 0.000 1.023 7 I CA -0.190 60.921 61.300 -0.316 0.000 1.100 7 I CB 1.608 39.382 38.000 -0.377 0.000 1.238 7 I HN 0.643 nan 8.210 nan 0.000 0.445 8 G N 4.176 112.924 108.800 -0.086 0.000 2.477 8 G HA2 0.793 4.754 3.960 0.001 0.000 0.304 8 G HA3 0.793 4.754 3.960 0.001 0.000 0.304 8 G C -0.405 174.434 174.900 -0.103 0.000 1.175 8 G CA -0.205 44.935 45.100 0.067 0.000 0.907 8 G HN 1.033 nan 8.290 nan 0.000 0.509 9 G N -1.459 107.214 108.800 -0.211 0.000 2.325 9 G HA2 0.476 4.437 3.960 0.001 0.000 0.297 9 G HA3 0.476 4.437 3.960 0.001 0.000 0.297 9 G C 0.590 175.216 174.900 -0.457 0.000 1.448 9 G CA 0.785 45.528 45.100 -0.596 0.000 0.838 9 G HN 1.204 nan 8.290 nan 0.000 0.579 10 T N -2.394 111.964 114.554 -0.326 0.000 2.904 10 T HA 0.119 4.470 4.350 0.001 0.000 0.267 10 T C 1.362 176.071 174.700 0.015 0.000 1.059 10 T CA 1.587 63.635 62.100 -0.086 0.000 1.137 10 T CB -0.432 68.420 68.868 -0.026 0.000 0.879 10 T HN 1.447 nan 8.240 nan 0.000 0.467 11 F N 1.586 121.515 119.950 -0.036 0.000 2.969 11 F HA -0.119 4.409 4.527 0.001 0.000 0.273 11 F C 0.131 175.940 175.800 0.015 0.000 0.986 11 F CA 0.428 58.375 58.000 -0.089 0.000 0.926 11 F CB -2.073 36.809 39.000 -0.196 0.000 0.887 11 F HN 0.313 nan 8.300 nan 0.000 0.816 12 D N 0.781 121.283 120.400 0.169 0.000 2.613 12 D HA 0.299 4.940 4.640 0.001 0.000 0.312 12 D C -2.571 173.812 176.300 0.139 0.000 1.202 12 D CA -1.783 52.338 54.000 0.202 0.000 0.825 12 D CB 1.055 41.952 40.800 0.162 0.000 1.113 12 D HN 0.018 nan 8.370 nan 0.000 0.502 13 P HA 0.466 nan 4.420 nan 0.000 0.283 13 P C -2.864 174.593 177.300 0.261 0.000 1.278 13 P CA -1.857 61.390 63.100 0.246 0.000 0.834 13 P CB 0.948 32.810 31.700 0.270 0.000 1.150 14 P HA 0.168 nan 4.420 nan 0.000 0.274 14 P C -0.785 176.640 177.300 0.208 0.000 1.231 14 P CA 0.602 63.852 63.100 0.249 0.000 0.790 14 P CB 0.218 31.955 31.700 0.063 0.000 0.951 15 H N -2.386 116.906 119.070 0.371 0.000 2.933 15 H HA 0.322 4.879 4.556 0.001 0.000 0.310 15 H C 0.194 175.527 175.328 0.008 0.000 1.351 15 H CA -0.793 55.270 56.048 0.025 0.000 1.137 15 H CB -0.401 29.316 29.762 -0.075 0.000 1.853 15 H HN 0.167 nan 8.280 nan 0.000 0.539 16 Y N 0.193 120.673 120.300 0.300 0.000 2.403 16 Y HA -0.068 4.483 4.550 0.001 0.000 0.291 16 Y C 2.560 178.640 175.900 0.299 0.000 1.143 16 Y CA 0.963 59.245 58.100 0.304 0.000 1.257 16 Y CB -0.109 38.591 38.460 0.400 0.000 0.984 16 Y HN 0.916 nan 8.280 nan 0.000 0.550 17 G N -0.545 108.456 108.800 0.334 0.000 2.440 17 G HA2 -0.292 3.669 3.960 0.001 0.000 0.218 17 G HA3 -0.292 3.669 3.960 0.001 0.000 0.218 17 G C 1.017 176.035 174.900 0.196 0.000 1.154 17 G CA 1.388 46.592 45.100 0.174 0.000 0.767 17 G HN 0.481 nan 8.290 nan 0.000 0.552 18 H N 0.021 119.209 119.070 0.195 0.000 2.321 18 H HA 0.077 4.634 4.556 0.001 0.000 0.300 18 H C 2.675 178.163 175.328 0.267 0.000 1.087 18 H CA 1.120 57.273 56.048 0.176 0.000 1.319 18 H CB -0.105 29.779 29.762 0.203 0.000 1.379 18 H HN 0.227 nan 8.280 nan 0.000 0.501 19 L N -0.081 121.402 121.223 0.434 0.000 2.046 19 L HA -0.170 4.171 4.340 0.001 0.000 0.208 19 L C 2.400 179.525 176.870 0.425 0.000 1.077 19 L CA 0.566 55.668 54.840 0.436 0.000 0.747 19 L CB -0.345 42.009 42.059 0.491 0.000 0.896 19 L HN 0.240 nan 8.230 nan 0.000 0.432 20 L N 0.320 121.794 121.223 0.418 0.000 1.989 20 L HA -0.221 4.120 4.340 0.001 0.000 0.211 20 L C 2.367 179.414 176.870 0.296 0.000 1.071 20 L CA 1.819 56.877 54.840 0.362 0.000 0.749 20 L CB -0.412 41.878 42.059 0.385 0.000 0.890 20 L HN 0.058 nan 8.230 nan 0.000 0.431 21 I N -0.316 120.404 120.570 0.251 0.000 2.127 21 I HA -0.343 3.828 4.170 0.001 0.000 0.241 21 I C 2.635 178.841 176.117 0.149 0.000 1.075 21 I CA 1.419 62.828 61.300 0.182 0.000 1.334 21 I CB -0.699 37.387 38.000 0.143 0.000 1.040 21 I HN 0.407 nan 8.210 nan 0.000 0.405 22 A N 0.570 123.441 122.820 0.085 0.000 1.892 22 A HA -0.311 4.010 4.320 0.001 0.000 0.218 22 A C 2.199 179.948 177.584 0.274 0.000 1.188 22 A CA 2.395 54.405 52.037 -0.044 0.000 0.631 22 A CB -1.077 17.620 19.000 -0.505 0.000 0.822 22 A HN 0.583 nan 8.150 nan 0.000 0.447 23 N N -0.836 118.143 118.700 0.466 0.000 2.142 23 N HA -0.165 4.576 4.740 0.001 0.000 0.186 23 N C 1.600 177.416 175.510 0.510 0.000 1.023 23 N CA 1.369 54.782 53.050 0.604 0.000 0.852 23 N CB -0.150 38.681 38.487 0.574 0.000 0.998 23 N HN 0.463 nan 8.380 nan 0.000 0.424 24 E N 0.607 121.024 120.200 0.361 0.000 2.051 24 E HA -0.117 4.234 4.350 0.001 0.000 0.192 24 E C 2.182 178.923 176.600 0.234 0.000 0.991 24 E CA 0.795 57.363 56.400 0.280 0.000 0.799 24 E CB -0.299 29.522 29.700 0.203 0.000 0.748 24 E HN 0.251 nan 8.360 nan 0.000 0.449 25 V N 0.902 120.935 119.914 0.199 0.000 2.379 25 V HA -0.244 3.876 4.120 0.001 0.000 0.245 25 V C 2.229 178.393 176.094 0.117 0.000 1.044 25 V CA 1.693 64.071 62.300 0.129 0.000 1.036 25 V CB -0.725 31.153 31.823 0.091 0.000 0.664 25 V HN 0.257 nan 8.190 nan 0.000 0.453 26 Y N 0.517 120.845 120.300 0.047 0.000 2.081 26 Y HA -0.337 4.214 4.550 0.001 0.000 0.280 26 Y C 2.761 178.593 175.900 -0.112 0.000 1.163 26 Y CA 2.395 60.477 58.100 -0.030 0.000 1.135 26 Y CB -0.255 38.236 38.460 0.053 0.000 0.970 26 Y HN 0.334 nan 8.280 nan 0.000 0.498 27 H N -0.614 118.449 119.070 -0.012 0.000 2.343 27 H HA 0.013 4.570 4.556 0.001 0.000 0.303 27 H C 2.406 177.668 175.328 -0.110 0.000 1.068 27 H CA 1.112 57.075 56.048 -0.142 0.000 1.359 27 H CB -0.683 29.089 29.762 0.017 0.000 1.402 27 H HN 0.525 nan 8.280 nan 0.000 0.515 28 A N 1.207 124.083 122.820 0.094 0.000 1.908 28 A HA -0.118 4.203 4.320 0.001 0.000 0.218 28 A C 2.302 179.876 177.584 -0.017 0.000 1.181 28 A CA 1.350 53.413 52.037 0.043 0.000 0.627 28 A CB -0.697 18.340 19.000 0.062 0.000 0.818 28 A HN 0.316 nan 8.150 nan 0.000 0.445 29 L N -1.624 119.562 121.223 -0.062 0.000 2.667 29 L HA 0.159 4.500 4.340 0.001 0.000 0.232 29 L C 0.519 177.280 176.870 -0.181 0.000 1.138 29 L CA 0.150 54.927 54.840 -0.106 0.000 0.921 29 L CB -0.366 41.612 42.059 -0.135 0.000 1.180 29 L HN 0.504 nan 8.230 nan 0.000 0.487 30 N N 1.563 120.128 118.700 -0.225 0.000 2.714 30 N HA -0.194 4.547 4.740 0.001 0.000 0.253 30 N C -0.383 174.933 175.510 -0.323 0.000 1.024 30 N CA 0.421 53.292 53.050 -0.299 0.000 0.726 30 N CB -1.176 37.200 38.487 -0.184 0.000 0.908 30 N HN 0.294 nan 8.380 nan 0.000 0.542 31 L N -0.012 120.990 121.223 -0.369 0.000 2.464 31 L HA 0.132 4.473 4.340 0.001 0.000 0.264 31 L C 1.902 178.698 176.870 -0.123 0.000 1.199 31 L CA -0.126 54.572 54.840 -0.238 0.000 0.818 31 L CB 0.509 42.502 42.059 -0.111 0.000 1.102 31 L HN 0.379 nan 8.230 nan 0.000 0.473 32 E N 0.656 120.829 120.200 -0.044 0.000 2.072 32 E HA -0.027 4.323 4.350 0.001 0.000 0.190 32 E C -0.112 176.629 176.600 0.236 0.000 0.982 32 E CA 0.924 57.361 56.400 0.062 0.000 0.803 32 E CB 0.498 30.196 29.700 -0.003 0.000 0.755 32 E HN 0.643 nan 8.360 nan 0.000 0.453 33 E N -0.774 119.538 120.200 0.185 0.000 2.430 33 E HA 0.367 4.718 4.350 0.001 0.000 0.279 33 E C -1.713 174.993 176.600 0.178 0.000 1.003 33 E CA -0.759 55.798 56.400 0.261 0.000 0.801 33 E CB 2.704 32.573 29.700 0.281 0.000 1.313 33 E HN -0.116 nan 8.360 nan 0.000 0.459 34 V N 1.390 121.477 119.914 0.289 0.000 2.487 34 V HA 0.380 4.501 4.120 0.001 0.000 0.298 34 V C -1.235 175.025 176.094 0.278 0.000 1.028 34 V CA -0.787 61.575 62.300 0.105 0.000 0.860 34 V CB 1.096 32.888 31.823 -0.051 0.000 0.991 34 V HN 0.537 nan 8.190 nan 0.000 0.427 35 W N 3.931 125.169 121.300 -0.104 0.000 2.429 35 W HA 0.621 5.281 4.660 0.001 0.000 0.314 35 W C -0.527 175.860 176.519 -0.221 0.000 1.062 35 W CA -1.799 55.511 57.345 -0.058 0.000 1.211 35 W CB 0.832 30.290 29.460 -0.004 0.000 1.305 35 W HN 0.351 nan 8.180 nan 0.000 0.476 36 F N 3.991 123.918 119.950 -0.037 0.000 2.420 36 F HA 0.300 4.828 4.527 0.001 0.000 0.352 36 F C 0.288 175.988 175.800 -0.166 0.000 1.108 36 F CA -0.755 57.104 58.000 -0.234 0.000 1.162 36 F CB 0.643 39.242 39.000 -0.667 0.000 1.118 36 F HN -0.045 nan 8.300 nan 0.000 0.510 37 L N 7.215 128.531 121.223 0.155 0.000 2.384 37 L HA 0.546 4.887 4.340 0.001 0.000 0.261 37 L C -2.585 174.474 176.870 0.316 0.000 1.024 37 L CA -2.244 52.704 54.840 0.180 0.000 0.899 37 L CB 0.571 42.730 42.059 0.167 0.000 1.243 37 L HN 0.212 nan 8.230 nan 0.000 0.449 38 P HA 0.086 nan 4.420 nan 0.000 0.264 38 P C -0.693 176.711 177.300 0.174 0.000 1.193 38 P CA 0.088 63.372 63.100 0.306 0.000 0.763 38 P CB 0.370 32.151 31.700 0.135 0.000 0.810 39 N N 2.324 121.109 118.700 0.141 0.000 2.415 39 N HA 0.067 4.808 4.740 0.001 0.000 0.248 39 N C 0.604 176.139 175.510 0.042 0.000 1.271 39 N CA -0.033 53.056 53.050 0.064 0.000 0.913 39 N CB 0.335 38.837 38.487 0.025 0.000 1.129 39 N HN 0.420 nan 8.380 nan 0.000 0.444 50 I N 1.397 121.987 120.570 0.032 0.000 2.474 50 I HA 0.165 4.336 4.170 0.001 0.000 0.287 50 I C 0.754 176.890 176.117 0.032 0.000 1.048 50 I CA -0.048 61.277 61.300 0.042 0.000 1.383 50 I CB 0.779 38.797 38.000 0.030 0.000 1.412 50 I HN 0.336 nan 8.210 nan 0.000 0.531 51 T N 4.984 119.570 114.554 0.054 0.000 2.928 51 T HA 0.041 4.392 4.350 0.001 0.000 0.305 51 T C 0.534 175.246 174.700 0.019 0.000 1.035 51 T CA -0.447 61.668 62.100 0.025 0.000 1.145 51 T CB 0.413 69.322 68.868 0.068 0.000 0.963 51 T HN 0.797 nan 8.240 nan 0.000 0.545 52 S N 2.455 118.156 115.700 0.002 0.000 2.573 52 S HA 0.075 4.546 4.470 0.001 0.000 0.277 52 S C 1.555 176.161 174.600 0.009 0.000 1.346 52 S CA -0.887 57.315 58.200 0.003 0.000 1.034 52 S CB 0.566 63.765 63.200 -0.002 0.000 0.879 52 S HN 0.403 nan 8.310 nan 0.000 0.528 53 V N 1.702 121.618 119.914 0.003 0.000 2.332 53 V HA -0.131 3.990 4.120 0.001 0.000 0.248 53 V C 2.854 178.939 176.094 -0.015 0.000 1.055 53 V CA 2.465 64.764 62.300 -0.002 0.000 1.038 53 V CB -1.218 30.601 31.823 -0.007 0.000 0.651 53 V HN 1.007 nan 8.190 nan 0.000 0.450 54 E N 0.347 120.539 120.200 -0.013 0.000 2.077 54 E HA -0.159 4.192 4.350 0.001 0.000 0.193 54 E C 2.371 178.959 176.600 -0.021 0.000 0.989 54 E CA 1.688 58.076 56.400 -0.020 0.000 0.800 54 E CB -0.408 29.287 29.700 -0.008 0.000 0.746 54 E HN 0.529 nan 8.360 nan 0.000 0.452 55 S N 0.087 115.796 115.700 0.014 0.000 2.370 55 S HA -0.136 4.335 4.470 0.001 0.000 0.226 55 S C 1.893 176.445 174.600 -0.079 0.000 1.033 55 S CA 1.266 59.493 58.200 0.045 0.000 1.011 55 S CB -0.210 63.047 63.200 0.094 0.000 0.852 55 S HN 0.287 nan 8.310 nan 0.000 0.457 56 R N 0.597 121.073 120.500 -0.040 0.000 2.075 56 R HA 0.043 4.384 4.340 0.001 0.000 0.232 56 R C 2.260 178.488 176.300 -0.120 0.000 1.126 56 R CA 0.995 57.070 56.100 -0.042 0.000 0.963 56 R CB -0.527 29.790 30.300 0.028 0.000 0.858 56 R HN 0.363 nan 8.270 nan 0.000 0.435 57 L N 0.791 121.942 121.223 -0.120 0.000 2.093 57 L HA -0.195 4.146 4.340 0.001 0.000 0.208 57 L C 2.567 179.306 176.870 -0.218 0.000 1.085 57 L CA 1.337 56.082 54.840 -0.159 0.000 0.755 57 L CB -0.367 41.622 42.059 -0.117 0.000 0.904 57 L HN 0.293 nan 8.230 nan 0.000 0.435 58 Q N -0.683 118.968 119.800 -0.247 0.000 2.083 58 Q HA -0.168 4.173 4.340 0.001 0.000 0.198 58 Q C 2.298 178.003 176.000 -0.491 0.000 0.969 58 Q CA 1.296 56.900 55.803 -0.333 0.000 0.838 58 Q CB -0.057 28.487 28.738 -0.324 0.000 0.900 58 Q HN 0.558 nan 8.270 nan 0.000 0.436 59 M N 0.073 119.319 119.600 -0.590 0.000 2.117 59 M HA -0.172 4.308 4.480 0.001 0.000 0.262 59 M C 2.143 178.247 176.300 -0.326 0.000 1.065 59 M CA 0.977 55.982 55.300 -0.492 0.000 1.114 59 M CB -0.268 32.131 32.600 -0.335 0.000 1.361 59 M HN 0.177 nan 8.290 nan 0.000 0.408 60 L N 0.790 121.822 121.223 -0.319 0.000 2.046 60 L HA -0.186 4.154 4.340 0.001 0.000 0.208 60 L C 2.279 178.914 176.870 -0.391 0.000 1.077 60 L CA 1.998 56.599 54.840 -0.398 0.000 0.747 60 L CB -0.814 40.974 42.059 -0.453 0.000 0.896 60 L HN 0.225 nan 8.230 nan 0.000 0.432 61 E N -0.276 119.737 120.200 -0.312 0.000 2.038 61 E HA -0.225 4.126 4.350 0.001 0.000 0.195 61 E C 2.194 178.665 176.600 -0.216 0.000 1.000 61 E CA 1.853 58.104 56.400 -0.249 0.000 0.803 61 E CB -0.547 29.032 29.700 -0.201 0.000 0.750 61 E HN 0.523 nan 8.360 nan 0.000 0.448 62 L N -0.074 121.021 121.223 -0.213 0.000 2.079 62 L HA -0.193 4.148 4.340 0.001 0.000 0.210 62 L C 2.515 179.295 176.870 -0.150 0.000 1.081 62 L CA 1.302 56.048 54.840 -0.156 0.000 0.752 62 L CB -0.588 41.382 42.059 -0.148 0.000 0.896 62 L HN 0.232 nan 8.230 nan 0.000 0.433 63 A N -0.396 122.301 122.820 -0.206 0.000 1.969 63 A HA -0.166 4.155 4.320 0.001 0.000 0.218 63 A C 2.225 179.699 177.584 -0.183 0.000 1.169 63 A CA 2.087 54.002 52.037 -0.204 0.000 0.635 63 A CB -0.632 18.210 19.000 -0.263 0.000 0.810 63 A HN 0.517 nan 8.150 nan 0.000 0.445 64 T N -2.141 112.269 114.554 -0.239 0.000 3.044 64 T HA 0.125 4.475 4.350 0.001 0.000 0.260 64 T C 1.268 175.891 174.700 -0.128 0.000 1.019 64 T CA 0.583 62.574 62.100 -0.181 0.000 0.921 64 T CB -0.111 68.548 68.868 -0.348 0.000 1.053 64 T HN 0.719 nan 8.240 nan 0.000 0.533 65 E N 1.992 122.118 120.200 -0.124 0.000 2.267 65 E HA -0.081 4.270 4.350 0.001 0.000 0.197 65 E C 1.957 178.503 176.600 -0.090 0.000 0.998 65 E CA 1.160 57.499 56.400 -0.101 0.000 0.830 65 E CB -0.445 29.206 29.700 -0.083 0.000 0.751 65 E HN 0.608 nan 8.360 nan 0.000 0.491 66 A N 1.450 124.217 122.820 -0.087 0.000 2.251 66 A HA -0.010 4.310 4.320 0.001 0.000 0.209 66 A C 0.261 177.756 177.584 -0.148 0.000 1.187 66 A CA 0.011 51.999 52.037 -0.081 0.000 0.823 66 A CB 0.031 19.010 19.000 -0.035 0.000 0.846 66 A HN 0.302 nan 8.150 nan 0.000 0.486 67 E N 0.001 120.039 120.200 -0.270 0.000 2.255 67 E HA 0.256 4.607 4.350 0.001 0.000 0.256 67 E C -0.754 175.565 176.600 -0.468 0.000 0.887 67 E CA -0.526 55.572 56.400 -0.502 0.000 0.782 67 E CB 0.798 29.809 29.700 -1.150 0.000 1.214 67 E HN 0.355 nan 8.360 nan 0.000 0.417 68 E N 1.332 121.408 120.200 -0.207 0.000 2.209 68 E HA -0.198 4.153 4.350 0.001 0.000 0.196 68 E C 1.112 177.681 176.600 -0.052 0.000 0.993 68 E CA 1.270 57.623 56.400 -0.079 0.000 0.819 68 E CB -0.104 29.606 29.700 0.016 0.000 0.745 68 E HN 0.579 nan 8.360 nan 0.000 0.477 69 H N -1.413 117.563 119.070 -0.157 0.000 2.526 69 H HA 0.155 4.712 4.556 0.001 0.000 0.274 69 H C 0.051 175.476 175.328 0.162 0.000 0.999 69 H CA -0.211 55.791 56.048 -0.077 0.000 1.157 69 H CB -0.504 29.084 29.762 -0.291 0.000 1.407 69 H HN 0.028 nan 8.280 nan 0.000 0.568 70 F N 1.671 121.433 119.950 -0.312 0.000 2.420 70 F HA 0.429 4.957 4.527 0.002 0.000 0.342 70 F C 0.138 175.948 175.800 0.016 0.000 1.113 70 F CA -0.958 57.024 58.000 -0.030 0.000 1.059 70 F CB 1.765 40.712 39.000 -0.088 0.000 1.128 70 F HN 0.011 nan 8.300 nan 0.000 0.475 71 S N 3.410 119.307 115.700 0.328 0.000 2.627 71 S HA 0.599 5.070 4.470 0.001 0.000 0.283 71 S C -0.730 173.867 174.600 -0.005 0.000 1.127 71 S CA -0.741 57.490 58.200 0.051 0.000 0.863 71 S CB 2.375 65.509 63.200 -0.109 0.000 1.121 71 S HN 0.382 nan 8.310 nan 0.000 0.479 72 I N 1.338 121.807 120.570 -0.167 0.000 2.336 72 I HA 0.370 4.541 4.170 0.001 0.000 0.292 72 I C -0.361 175.607 176.117 -0.248 0.000 0.991 72 I CA -0.402 60.788 61.300 -0.183 0.000 1.227 72 I CB 1.075 38.943 38.000 -0.219 0.000 1.366 72 I HN 0.501 nan 8.210 nan 0.000 0.466 73 C N 7.447 126.645 119.300 -0.170 0.000 2.298 73 C HA 0.461 4.922 4.460 0.001 0.000 0.323 73 C C 1.104 176.053 174.990 -0.069 0.000 1.284 73 C CA -0.542 58.371 59.018 -0.174 0.000 1.577 73 C CB -0.169 27.541 27.740 -0.049 0.000 2.249 73 C HN 0.858 nan 8.230 nan 0.000 0.497 74 L N 3.904 125.084 121.223 -0.073 0.000 2.611 74 L HA 0.157 4.498 4.340 0.001 0.000 0.229 74 L C 2.179 179.049 176.870 0.000 0.000 1.137 74 L CA 0.110 54.928 54.840 -0.036 0.000 0.901 74 L CB -0.479 41.551 42.059 -0.049 0.000 1.098 74 L HN 0.746 nan 8.230 nan 0.000 0.456 75 E N 1.675 121.890 120.200 0.025 0.000 2.065 75 E HA -0.281 4.070 4.350 0.001 0.000 0.201 75 E C 1.874 178.492 176.600 0.031 0.000 1.016 75 E CA 1.858 58.283 56.400 0.042 0.000 0.818 75 E CB 0.044 29.788 29.700 0.074 0.000 0.749 75 E HN 0.455 nan 8.360 nan 0.000 0.453 76 E N -0.523 119.701 120.200 0.040 0.000 2.268 76 E HA -0.117 4.234 4.350 0.001 0.000 0.195 76 E C 2.071 178.679 176.600 0.014 0.000 0.995 76 E CA 0.693 57.111 56.400 0.030 0.000 0.836 76 E CB -0.045 29.683 29.700 0.048 0.000 0.763 76 E HN 0.363 nan 8.360 nan 0.000 0.491 77 L N 0.218 121.448 121.223 0.012 0.000 2.341 77 L HA -0.008 4.333 4.340 0.001 0.000 0.214 77 L C 1.975 178.842 176.870 -0.005 0.000 1.115 77 L CA 0.367 55.209 54.840 0.002 0.000 0.820 77 L CB 0.148 42.206 42.059 -0.002 0.000 0.944 77 L HN -0.036 nan 8.230 nan 0.000 0.452 78 S N -0.611 115.087 115.700 -0.003 0.000 2.603 78 S HA 0.103 4.574 4.470 0.001 0.000 0.220 78 S C 0.725 175.322 174.600 -0.006 0.000 0.967 78 S CA 0.278 58.475 58.200 -0.005 0.000 0.920 78 S CB -0.118 63.080 63.200 -0.003 0.000 0.773 78 S HN 0.265 nan 8.310 nan 0.000 0.529 79 R N 2.119 122.615 120.500 -0.007 0.000 2.337 79 R HA 0.262 4.603 4.340 0.001 0.000 0.319 79 R C -0.534 175.755 176.300 -0.018 0.000 0.954 79 R CA -0.462 55.630 56.100 -0.012 0.000 0.840 79 R CB 0.898 31.191 30.300 -0.012 0.000 1.164 79 R HN 0.117 nan 8.270 nan 0.000 0.472 80 K N 1.682 122.071 120.400 -0.019 0.000 2.524 80 K HA 0.049 4.370 4.320 0.001 0.000 0.279 80 K C 0.584 177.164 176.600 -0.034 0.000 0.993 80 K CA 1.162 57.435 56.287 -0.023 0.000 1.030 80 K CB 0.533 33.021 32.500 -0.020 0.000 0.891 80 K HN 0.925 nan 8.250 nan 0.000 0.488 81 G N 3.350 112.126 108.800 -0.040 0.000 2.746 81 G HA2 -0.168 3.793 3.960 0.001 0.000 0.685 81 G HA3 -0.168 3.793 3.960 0.001 0.000 0.685 81 G C -2.883 171.970 174.900 -0.078 0.000 1.350 81 G CA -1.157 43.907 45.100 -0.060 0.000 0.837 81 G HN 0.376 nan 8.290 nan 0.000 0.564 82 P HA 0.549 nan 4.420 nan 0.000 0.274 82 P C -0.439 176.744 177.300 -0.195 0.000 1.237 82 P CA -0.299 62.710 63.100 -0.152 0.000 0.793 82 P CB 1.241 32.821 31.700 -0.201 0.000 0.977 83 S N 0.398 115.990 115.700 -0.180 0.000 2.647 83 S HA 0.379 4.850 4.470 0.001 0.000 0.300 83 S C -0.848 173.670 174.600 -0.136 0.000 1.129 83 S CA -0.425 57.692 58.200 -0.139 0.000 1.029 83 S CB 0.092 63.270 63.200 -0.037 0.000 1.007 83 S HN 0.244 nan 8.310 nan 0.000 0.484 84 Y N 1.489 121.765 120.300 -0.040 0.000 2.683 84 Y HA -0.069 4.481 4.550 0.001 0.000 0.340 84 Y C 2.344 178.276 175.900 0.053 0.000 1.245 84 Y CA 0.365 58.462 58.100 -0.004 0.000 1.485 84 Y CB 0.326 38.812 38.460 0.044 0.000 1.328 84 Y HN 0.655 nan 8.280 nan 0.000 0.603 85 T N 1.740 116.423 114.554 0.215 0.000 2.759 85 T HA -0.306 4.045 4.350 0.001 0.000 0.269 85 T C 1.560 176.350 174.700 0.151 0.000 1.042 85 T CA 1.794 63.960 62.100 0.110 0.000 1.140 85 T CB -0.517 68.349 68.868 -0.003 0.000 0.864 85 T HN 0.765 nan 8.240 nan 0.000 0.455 86 Y N 2.362 122.768 120.300 0.175 0.000 2.128 86 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 86 Y C 2.132 178.108 175.900 0.127 0.000 1.154 86 Y CA 1.728 59.907 58.100 0.131 0.000 1.149 86 Y CB -0.304 38.240 38.460 0.141 0.000 0.976 86 Y HN 0.153 nan 8.280 nan 0.000 0.505 87 D N -0.625 119.864 120.400 0.148 0.000 2.104 87 D HA -0.179 4.462 4.640 0.001 0.000 0.194 87 D C 2.119 178.371 176.300 -0.080 0.000 0.994 87 D CA 2.125 56.132 54.000 0.012 0.000 0.830 87 D CB -0.661 40.225 40.800 0.144 0.000 0.959 87 D HN 0.403 nan 8.370 nan 0.000 0.452 88 T N 1.147 115.690 114.554 -0.018 0.000 2.708 88 T HA -0.116 4.235 4.350 0.001 0.000 0.266 88 T C 1.926 176.572 174.700 -0.089 0.000 1.037 88 T CA 1.008 63.097 62.100 -0.019 0.000 1.146 88 T CB -0.059 68.835 68.868 0.044 0.000 0.865 88 T HN 0.051 nan 8.240 nan 0.000 0.435 89 M N 0.608 120.124 119.600 -0.140 0.000 2.229 89 M HA 0.122 4.603 4.480 0.001 0.000 0.264 89 M C 2.235 178.390 176.300 -0.241 0.000 1.063 89 M CA 0.775 55.943 55.300 -0.221 0.000 1.114 89 M CB -1.467 31.009 32.600 -0.206 0.000 1.387 89 M HN 0.183 nan 8.290 nan 0.000 0.420 90 L N 0.893 121.914 121.223 -0.336 0.000 2.012 90 L HA -0.197 4.144 4.340 0.001 0.000 0.210 90 L C 2.465 179.249 176.870 -0.144 0.000 1.073 90 L CA 1.953 56.604 54.840 -0.314 0.000 0.748 90 L CB -0.839 40.914 42.059 -0.509 0.000 0.891 90 L HN 0.249 nan 8.230 nan 0.000 0.431 91 Q N -0.423 119.310 119.800 -0.112 0.000 2.061 91 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 91 Q C 2.367 178.374 176.000 0.012 0.000 0.984 91 Q CA 1.995 57.775 55.803 -0.038 0.000 0.846 91 Q CB -0.559 28.168 28.738 -0.018 0.000 0.902 91 Q HN 0.549 nan 8.270 nan 0.000 0.421 92 L N 0.451 121.670 121.223 -0.007 0.000 2.093 92 L HA -0.152 4.188 4.340 0.001 0.000 0.208 92 L C 2.486 179.498 176.870 0.238 0.000 1.085 92 L CA 1.681 56.581 54.840 0.100 0.000 0.755 92 L CB -0.887 41.024 42.059 -0.247 0.000 0.904 92 L HN 0.336 nan 8.230 nan 0.000 0.435 93 T N -3.112 111.505 114.554 0.105 0.000 2.867 93 T HA -0.151 4.199 4.350 0.001 0.000 0.268 93 T C 1.810 176.608 174.700 0.163 0.000 1.057 93 T CA 0.746 62.988 62.100 0.237 0.000 1.136 93 T CB -0.126 68.824 68.868 0.136 0.000 0.874 93 T HN 0.241 nan 8.240 nan 0.000 0.466 94 K N 1.225 121.671 120.400 0.076 0.000 2.026 94 K HA -0.013 4.307 4.320 0.001 0.000 0.208 94 K C 2.568 179.174 176.600 0.009 0.000 1.048 94 K CA 1.356 57.663 56.287 0.034 0.000 0.929 94 K CB -0.092 32.410 32.500 0.002 0.000 0.713 94 K HN 0.353 nan 8.250 nan 0.000 0.439 95 K N -0.266 120.119 120.400 -0.025 0.000 2.155 95 K HA -0.082 4.239 4.320 0.001 0.000 0.203 95 K C 0.135 176.483 176.600 -0.420 0.000 1.052 95 K CA 0.984 57.111 56.287 -0.266 0.000 0.948 95 K CB 0.182 32.427 32.500 -0.425 0.000 0.728 95 K HN 0.170 nan 8.250 nan 0.000 0.448 96 Y N -0.107 120.331 120.300 0.230 0.000 2.658 96 Y HA 0.224 4.775 4.550 0.001 0.000 0.362 96 Y C -2.128 173.870 175.900 0.163 0.000 1.017 96 Y CA -2.271 55.967 58.100 0.230 0.000 1.134 96 Y CB 1.123 39.802 38.460 0.365 0.000 1.144 96 Y HN -0.001 nan 8.280 nan 0.000 0.655 97 P HA -0.106 nan 4.420 nan 0.000 0.220 97 P C 0.672 178.023 177.300 0.084 0.000 1.148 97 P CA 1.461 64.632 63.100 0.119 0.000 0.803 97 P CB 0.463 32.205 31.700 0.069 0.000 0.782 98 D N -1.365 119.081 120.400 0.075 0.000 2.340 98 D HA 0.074 4.715 4.640 0.001 0.000 0.217 98 D C 0.020 176.291 176.300 -0.048 0.000 1.081 98 D CA 0.196 54.208 54.000 0.021 0.000 0.842 98 D CB 0.246 41.063 40.800 0.028 0.000 0.934 98 D HN 0.001 nan 8.370 nan 0.000 0.511 99 V N 1.372 121.221 119.914 -0.109 0.000 2.439 99 V HA 0.142 4.263 4.120 0.001 0.000 0.282 99 V C 0.374 176.215 176.094 -0.421 0.000 1.039 99 V CA -0.650 61.411 62.300 -0.399 0.000 0.913 99 V CB 1.935 33.257 31.823 -0.834 0.000 0.983 99 V HN -0.038 nan 8.190 nan 0.000 0.460 100 Q N 4.261 123.852 119.800 -0.348 0.000 2.377 100 Q HA 0.363 4.703 4.340 0.001 0.000 0.249 100 Q C -1.257 174.580 176.000 -0.271 0.000 1.005 100 Q CA -0.411 55.260 55.803 -0.220 0.000 0.912 100 Q CB 0.434 29.130 28.738 -0.070 0.000 1.223 100 Q HN 0.637 nan 8.270 nan 0.000 0.459 101 F N 2.779 122.669 119.950 -0.099 0.000 2.427 101 F HA 0.154 4.682 4.527 0.002 0.000 0.352 101 F C 0.065 175.781 175.800 -0.140 0.000 1.100 101 F CA -0.276 57.670 58.000 -0.091 0.000 1.191 101 F CB 0.692 39.640 39.000 -0.087 0.000 1.128 101 F HN 0.553 nan 8.300 nan 0.000 0.533 102 H N 3.750 122.852 119.070 0.054 0.000 2.661 102 H HA 0.194 4.751 4.556 0.001 0.000 0.290 102 H C -0.865 174.494 175.328 0.052 0.000 1.082 102 H CA -0.846 55.218 56.048 0.026 0.000 1.234 102 H CB 0.297 30.048 29.762 -0.018 0.000 1.387 102 H HN 0.451 nan 8.280 nan 0.000 0.476 103 F N 3.836 123.770 119.950 -0.025 0.000 2.444 103 F HA 0.285 4.813 4.527 0.002 0.000 0.360 103 F C -0.178 175.712 175.800 0.149 0.000 1.106 103 F CA -0.543 57.464 58.000 0.012 0.000 1.170 103 F CB 0.122 39.027 39.000 -0.158 0.000 1.113 103 F HN 0.417 nan 8.300 nan 0.000 0.521 104 I N 8.119 128.595 120.570 -0.157 0.000 2.342 104 I HA 0.311 4.482 4.170 0.001 0.000 0.291 104 I C -0.067 176.126 176.117 0.126 0.000 1.010 104 I CA -0.414 60.904 61.300 0.030 0.000 1.308 104 I CB 0.689 38.658 38.000 -0.053 0.000 1.400 104 I HN 0.468 nan 8.210 nan 0.000 0.488 105 I N 2.289 123.014 120.570 0.258 0.000 3.042 105 I HA 0.793 4.963 4.170 0.001 0.000 0.310 105 I C 0.312 176.546 176.117 0.194 0.000 1.117 105 I CA -1.011 60.461 61.300 0.287 0.000 1.003 105 I CB 1.812 40.041 38.000 0.381 0.000 1.228 105 I HN 0.503 nan 8.210 nan 0.000 0.443 106 G N 1.297 110.209 108.800 0.188 0.000 2.491 106 G HA2 0.366 4.327 3.960 0.001 0.000 0.242 106 G HA3 0.366 4.327 3.960 0.001 0.000 0.242 106 G C 0.900 175.877 174.900 0.127 0.000 1.266 106 G CA -0.072 45.116 45.100 0.148 0.000 0.844 106 G HN 1.080 nan 8.290 nan 0.000 0.571 107 G N 0.678 109.547 108.800 0.115 0.000 2.450 107 G HA2 -0.204 3.757 3.960 0.001 0.000 0.220 107 G HA3 -0.204 3.757 3.960 0.001 0.000 0.220 107 G C 1.211 176.155 174.900 0.073 0.000 1.130 107 G CA 1.161 46.326 45.100 0.108 0.000 0.760 107 G HN 0.558 nan 8.290 nan 0.000 0.557 108 D N -0.202 120.243 120.400 0.075 0.000 2.264 108 D HA -0.045 4.595 4.640 0.001 0.000 0.208 108 D C 2.214 178.527 176.300 0.023 0.000 0.966 108 D CA 0.661 54.687 54.000 0.043 0.000 0.864 108 D CB -0.065 40.786 40.800 0.084 0.000 0.933 108 D HN 0.381 nan 8.370 nan 0.000 0.499 109 M N -0.092 119.567 119.600 0.099 0.000 2.388 109 M HA -0.009 4.472 4.480 0.001 0.000 0.265 109 M C 1.574 177.875 176.300 0.001 0.000 1.088 109 M CA 0.734 56.143 55.300 0.182 0.000 1.134 109 M CB 0.050 32.828 32.600 0.297 0.000 1.384 109 M HN -0.225 nan 8.290 nan 0.000 0.447 110 V N 0.863 120.730 119.914 -0.079 0.000 2.392 110 V HA -0.309 3.812 4.120 0.001 0.000 0.249 110 V C 2.332 178.302 176.094 -0.207 0.000 1.059 110 V CA 2.313 64.518 62.300 -0.159 0.000 1.051 110 V CB -1.084 30.683 31.823 -0.094 0.000 0.658 110 V HN 0.673 nan 8.190 nan 0.000 0.455 111 E N -0.141 119.878 120.200 -0.301 0.000 2.097 111 E HA -0.254 4.097 4.350 0.001 0.000 0.196 111 E C 1.594 178.014 176.600 -0.299 0.000 1.000 111 E CA 1.910 58.063 56.400 -0.412 0.000 0.804 111 E CB -0.211 29.036 29.700 -0.755 0.000 0.740 111 E HN 0.819 nan 8.360 nan 0.000 0.454 112 Y N 0.012 120.326 120.300 0.023 0.000 2.532 112 Y HA 0.190 4.741 4.550 0.002 0.000 0.283 112 Y C 1.615 177.526 175.900 0.018 0.000 1.181 112 Y CA -0.709 57.440 58.100 0.082 0.000 1.256 112 Y CB 0.286 38.857 38.460 0.186 0.000 1.112 112 Y HN 0.029 nan 8.280 nan 0.000 0.521 113 L N 0.796 121.932 121.223 -0.145 0.000 2.046 113 L HA -0.138 4.203 4.340 0.001 0.000 0.208 113 L C -0.542 176.249 176.870 -0.132 0.000 1.077 113 L CA 1.134 55.641 54.840 -0.556 0.000 0.747 113 L CB -1.453 40.220 42.059 -0.645 0.000 0.896 113 L HN 0.171 nan 8.230 nan 0.000 0.432 114 P HA -0.174 nan 4.420 nan 0.000 0.223 114 P C 1.074 178.478 177.300 0.173 0.000 1.144 114 P CA 1.345 64.571 63.100 0.210 0.000 0.783 114 P CB 0.010 31.796 31.700 0.143 0.000 0.771 115 K N -2.761 117.783 120.400 0.240 0.000 2.444 115 K HA 0.003 4.324 4.320 0.001 0.000 0.193 115 K C 0.111 176.929 176.600 0.363 0.000 1.024 115 K CA -0.082 56.367 56.287 0.270 0.000 1.077 115 K CB 0.006 32.663 32.500 0.262 0.000 0.833 115 K HN 0.110 nan 8.250 nan 0.000 0.517 116 W N 0.792 122.118 121.300 0.043 0.000 2.218 116 W HA 0.063 4.724 4.660 0.001 0.000 0.326 116 W C 0.394 176.911 176.519 -0.004 0.000 1.276 116 W CA -1.433 55.938 57.345 0.045 0.000 1.210 116 W CB -0.345 29.130 29.460 0.025 0.000 1.143 116 W HN 0.005 nan 8.180 nan 0.000 0.563 117 Y N 4.760 125.080 120.300 0.033 0.000 2.802 117 Y HA -0.150 4.401 4.550 0.001 0.000 0.333 117 Y C 1.227 177.047 175.900 -0.133 0.000 1.244 117 Y CA 0.775 58.751 58.100 -0.207 0.000 1.558 117 Y CB -0.119 37.921 38.460 -0.700 0.000 1.233 117 Y HN 0.611 nan 8.280 nan 0.000 0.547 118 N N 4.105 122.298 118.700 -0.845 0.000 2.725 118 N HA -0.283 4.458 4.740 0.001 0.000 0.249 118 N C 0.855 176.120 175.510 -0.407 0.000 1.103 118 N CA 1.018 53.565 53.050 -0.837 0.000 0.707 118 N CB -1.197 36.419 38.487 -1.453 0.000 1.043 118 N HN 0.829 nan 8.380 nan 0.000 0.553 119 I N 1.215 121.669 120.570 -0.194 0.000 2.248 119 I HA -0.274 3.897 4.170 0.001 0.000 0.248 119 I C 2.284 178.283 176.117 -0.196 0.000 1.107 119 I CA 2.210 63.434 61.300 -0.126 0.000 1.373 119 I CB -0.067 37.846 38.000 -0.145 0.000 1.055 119 I HN 0.355 nan 8.210 nan 0.000 0.418 120 E N 1.151 121.235 120.200 -0.194 0.000 2.107 120 E HA -0.128 4.223 4.350 0.001 0.000 0.191 120 E C 2.080 178.605 176.600 -0.124 0.000 0.982 120 E CA 1.372 57.680 56.400 -0.152 0.000 0.809 120 E CB -1.074 28.568 29.700 -0.097 0.000 0.756 120 E HN 0.514 nan 8.360 nan 0.000 0.459 121 A N 1.534 124.249 122.820 -0.174 0.000 1.968 121 A HA -0.021 4.300 4.320 0.001 0.000 0.217 121 A C 2.247 179.864 177.584 0.055 0.000 1.169 121 A CA 1.171 53.148 52.037 -0.100 0.000 0.638 121 A CB -0.598 18.247 19.000 -0.259 0.000 0.812 121 A HN 0.258 nan 8.150 nan 0.000 0.446 122 L N -0.115 121.139 121.223 0.052 0.000 2.083 122 L HA -0.091 4.250 4.340 0.001 0.000 0.209 122 L C 2.125 179.010 176.870 0.025 0.000 1.083 122 L CA 1.590 56.526 54.840 0.160 0.000 0.752 122 L CB -0.646 41.532 42.059 0.197 0.000 0.899 122 L HN 0.388 nan 8.230 nan 0.000 0.433 123 L N -0.547 120.673 121.223 -0.006 0.000 2.187 123 L HA -0.214 4.127 4.340 0.001 0.000 0.213 123 L C 1.793 178.640 176.870 -0.038 0.000 1.100 123 L CA 1.124 55.948 54.840 -0.026 0.000 0.765 123 L CB -0.646 41.365 42.059 -0.080 0.000 0.904 123 L HN 0.301 nan 8.230 nan 0.000 0.437 124 D N -0.658 119.734 120.400 -0.014 0.000 2.323 124 D HA -0.009 4.632 4.640 0.001 0.000 0.209 124 D C 2.209 178.507 176.300 -0.003 0.000 0.973 124 D CA 0.758 54.755 54.000 -0.004 0.000 0.874 124 D CB 0.277 41.086 40.800 0.014 0.000 0.930 124 D HN 0.333 nan 8.370 nan 0.000 0.521 125 L N 0.025 121.243 121.223 -0.009 0.000 2.298 125 L HA 0.108 4.449 4.340 0.001 0.000 0.209 125 L C 0.922 177.768 176.870 -0.039 0.000 1.084 125 L CA 0.224 55.058 54.840 -0.010 0.000 0.816 125 L CB 0.265 42.312 42.059 -0.021 0.000 0.967 125 L HN -0.106 nan 8.230 nan 0.000 0.460 126 V N -4.922 114.903 119.914 -0.148 0.000 3.130 126 V HA 0.538 4.659 4.120 0.001 0.000 0.310 126 V C -0.486 175.422 176.094 -0.310 0.000 1.158 126 V CA -0.556 61.612 62.300 -0.221 0.000 1.029 126 V CB 1.829 33.435 31.823 -0.361 0.000 1.057 126 V HN -0.113 nan 8.190 nan 0.000 0.436 127 T N 3.070 117.428 114.554 -0.327 0.000 2.743 127 T HA 0.600 4.951 4.350 0.001 0.000 0.292 127 T C -0.537 174.036 174.700 -0.210 0.000 0.972 127 T CA 0.205 62.135 62.100 -0.284 0.000 0.967 127 T CB 0.243 68.855 68.868 -0.426 0.000 0.926 127 T HN 0.482 nan 8.240 nan 0.000 0.459 128 F N 2.280 122.233 119.950 0.005 0.000 2.443 128 F HA 0.377 4.905 4.527 0.001 0.000 0.353 128 F C 0.482 176.331 175.800 0.081 0.000 1.101 128 F CA -0.446 57.596 58.000 0.069 0.000 1.226 128 F CB 0.801 39.796 39.000 -0.008 0.000 1.140 128 F HN 0.169 nan 8.300 nan 0.000 0.557 129 V N 3.032 123.142 119.914 0.328 0.000 2.376 129 V HA 0.515 4.636 4.120 0.001 0.000 0.287 129 V C 0.242 176.457 176.094 0.202 0.000 1.015 129 V CA -0.824 61.609 62.300 0.222 0.000 0.834 129 V CB 1.280 33.216 31.823 0.188 0.000 1.001 129 V HN 0.890 nan 8.190 nan 0.000 0.428 130 G N 3.311 112.201 108.800 0.150 0.000 2.348 130 G HA2 0.538 4.499 3.960 0.001 0.000 0.312 130 G HA3 0.538 4.499 3.960 0.001 0.000 0.312 130 G C -0.650 174.315 174.900 0.110 0.000 1.126 130 G CA -0.436 44.736 45.100 0.121 0.000 0.865 130 G HN 0.519 nan 8.290 nan 0.000 0.474 131 V N 1.952 121.936 119.914 0.118 0.000 2.385 131 V HA 0.550 4.671 4.120 0.001 0.000 0.269 131 V C 0.711 176.879 176.094 0.124 0.000 1.043 131 V CA -0.371 61.999 62.300 0.116 0.000 0.906 131 V CB 0.563 32.459 31.823 0.121 0.000 0.995 131 V HN 0.980 nan 8.190 nan 0.000 0.467 132 A N 5.916 128.811 122.820 0.124 0.000 2.320 132 A HA 0.758 5.079 4.320 0.001 0.000 0.334 132 A C 0.149 177.826 177.584 0.154 0.000 1.147 132 A CA -0.873 51.266 52.037 0.169 0.000 0.820 132 A CB 0.837 19.926 19.000 0.149 0.000 1.218 132 A HN 0.815 nan 8.150 nan 0.000 0.482 133 R N 1.021 121.626 120.500 0.174 0.000 2.679 133 R HA 0.255 4.595 4.340 0.001 0.000 0.268 133 R C -2.439 173.941 176.300 0.133 0.000 1.044 133 R CA -1.087 55.088 56.100 0.124 0.000 1.105 133 R CB -0.126 30.222 30.300 0.080 0.000 0.989 133 R HN 0.423 nan 8.270 nan 0.000 0.447 134 P HA -0.034 nan 4.420 nan 0.000 0.264 134 P C 0.478 177.830 177.300 0.087 0.000 1.193 134 P CA 0.990 64.135 63.100 0.075 0.000 0.763 134 P CB 0.679 32.409 31.700 0.050 0.000 0.810 135 G N 1.586 110.434 108.800 0.080 0.000 2.199 135 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 135 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 135 G C -0.278 174.700 174.900 0.129 0.000 0.982 135 G CA -0.151 44.998 45.100 0.081 0.000 0.632 135 G HN 0.571 nan 8.290 nan 0.000 0.529 136 Y N 1.901 122.206 120.300 0.008 0.000 2.342 136 Y HA 0.681 5.232 4.550 0.001 0.000 0.334 136 Y C 0.188 176.091 175.900 0.004 0.000 1.067 136 Y CA -1.238 56.864 58.100 0.005 0.000 1.128 136 Y CB 1.062 39.525 38.460 0.005 0.000 1.200 136 Y HN 0.099 nan 8.280 nan 0.000 0.464 137 K N 6.376 126.319 120.400 -0.762 0.000 2.183 137 K HA 0.434 4.755 4.320 0.001 0.000 0.274 137 K C -1.146 174.843 176.600 -1.018 0.000 1.009 137 K CA -0.547 55.354 56.287 -0.644 0.000 0.888 137 K CB 1.203 33.495 32.500 -0.346 0.000 1.078 137 K HN 0.645 nan 8.250 nan 0.000 0.459 138 L N 3.821 124.723 121.223 -0.535 0.000 2.331 138 L HA 0.266 4.606 4.340 0.001 0.000 0.278 138 L C 0.438 177.179 176.870 -0.214 0.000 1.106 138 L CA -0.499 54.143 54.840 -0.330 0.000 0.824 138 L CB 0.408 42.392 42.059 -0.124 0.000 1.142 138 L HN 0.352 nan 8.230 nan 0.000 0.443 139 R N 2.138 122.555 120.500 -0.138 0.000 2.229 139 R HA 0.522 4.863 4.340 0.001 0.000 0.328 139 R C -0.368 175.869 176.300 -0.104 0.000 1.009 139 R CA -0.258 55.780 56.100 -0.103 0.000 0.864 139 R CB 1.497 31.761 30.300 -0.061 0.000 1.085 139 R HN 0.620 nan 8.270 nan 0.000 0.453 140 T N 1.897 116.381 114.554 -0.117 0.000 2.957 140 T HA 0.311 4.662 4.350 0.001 0.000 0.336 140 T C -2.102 172.483 174.700 -0.191 0.000 1.462 140 T CA -1.033 60.975 62.100 -0.154 0.000 1.073 140 T CB 1.459 70.258 68.868 -0.115 0.000 1.319 140 T HN 0.273 nan 8.240 nan 0.000 0.485 141 P HA 0.167 nan 4.420 nan 0.000 0.222 141 P C -0.312 176.792 177.300 -0.326 0.000 1.153 141 P CA 0.737 63.602 63.100 -0.391 0.000 0.798 141 P CB -0.022 31.299 31.700 -0.632 0.000 0.796 142 Y N 0.666 120.917 120.300 -0.082 0.000 2.307 142 Y HA 0.316 4.866 4.550 0.001 0.000 0.324 142 Y C -1.612 174.263 175.900 -0.041 0.000 1.238 142 Y CA -3.019 55.043 58.100 -0.065 0.000 1.280 142 Y CB 0.036 38.438 38.460 -0.097 0.000 1.248 142 Y HN -0.147 nan 8.280 nan 0.000 0.508 143 P HA 0.139 nan 4.420 nan 0.000 0.273 143 P C -0.842 176.522 177.300 0.106 0.000 1.428 143 P CA 0.282 63.438 63.100 0.093 0.000 0.995 143 P CB -0.196 31.549 31.700 0.074 0.000 1.286 144 I N -0.142 120.482 120.570 0.090 0.000 2.797 144 I HA 0.604 4.774 4.170 0.001 0.000 0.307 144 I C -0.548 175.617 176.117 0.080 0.000 1.033 144 I CA -0.899 60.468 61.300 0.112 0.000 1.071 144 I CB 2.383 40.451 38.000 0.114 0.000 1.255 144 I HN -0.094 nan 8.210 nan 0.000 0.445 145 T N 2.535 117.150 114.554 0.102 0.000 2.882 145 T HA 0.371 4.722 4.350 0.001 0.000 0.287 145 T C -0.087 174.662 174.700 0.081 0.000 0.992 145 T CA -0.192 61.960 62.100 0.087 0.000 1.076 145 T CB 1.150 70.086 68.868 0.114 0.000 0.961 145 T HN 0.682 nan 8.240 nan 0.000 0.490 146 T N 2.689 117.276 114.554 0.054 0.000 2.797 146 T HA 0.564 4.915 4.350 0.001 0.000 0.279 146 T C -0.484 174.248 174.700 0.054 0.000 0.991 146 T CA -0.523 61.605 62.100 0.046 0.000 0.979 146 T CB 1.087 69.960 68.868 0.008 0.000 0.943 146 T HN 0.325 nan 8.240 nan 0.000 0.444 147 V N 3.531 123.487 119.914 0.069 0.000 2.487 147 V HA 0.349 4.470 4.120 0.001 0.000 0.298 147 V C -0.022 176.118 176.094 0.077 0.000 1.028 147 V CA -0.974 61.369 62.300 0.072 0.000 0.860 147 V CB 1.851 33.725 31.823 0.085 0.000 0.991 147 V HN 0.849 nan 8.190 nan 0.000 0.427 148 E N 5.234 125.476 120.200 0.069 0.000 2.229 148 E HA 0.586 4.937 4.350 0.001 0.000 0.283 148 E C -1.014 175.635 176.600 0.083 0.000 1.030 148 E CA -0.135 56.310 56.400 0.075 0.000 0.836 148 E CB 1.469 31.206 29.700 0.060 0.000 1.068 148 E HN 0.503 nan 8.360 nan 0.000 0.401 149 I N 4.002 124.628 120.570 0.093 0.000 2.656 149 I HA 0.263 4.433 4.170 0.001 0.000 0.292 149 I C -2.470 173.703 176.117 0.093 0.000 1.144 149 I CA -2.732 58.628 61.300 0.100 0.000 1.038 149 I CB 2.195 40.270 38.000 0.125 0.000 1.244 149 I HN 0.220 nan 8.210 nan 0.000 0.420 150 P HA 0.023 nan 4.420 nan 0.000 0.265 150 P C -0.474 176.879 177.300 0.088 0.000 1.193 150 P CA -0.072 63.062 63.100 0.056 0.000 0.765 150 P CB 0.501 32.210 31.700 0.015 0.000 0.823 151 E N 2.381 122.631 120.200 0.083 0.000 2.415 151 E HA 0.050 4.401 4.350 0.001 0.000 0.263 151 E C -1.136 175.580 176.600 0.193 0.000 0.995 151 E CA -0.064 56.409 56.400 0.122 0.000 0.915 151 E CB 0.081 29.832 29.700 0.086 0.000 0.951 151 E HN 0.206 nan 8.360 nan 0.000 0.449 152 F N 4.348 124.319 119.950 0.034 0.000 2.552 152 F HA 0.425 4.952 4.527 0.002 0.000 0.369 152 F C -0.138 175.662 175.800 0.001 0.000 1.112 152 F CA -1.630 56.385 58.000 0.025 0.000 1.129 152 F CB 0.782 39.815 39.000 0.055 0.000 1.360 152 F HN 0.523 nan 8.300 nan 0.000 0.473 153 A N 4.997 127.946 122.820 0.216 0.000 2.604 153 A HA 0.361 4.682 4.320 0.001 0.000 0.248 153 A C 0.051 177.551 177.584 -0.140 0.000 1.466 153 A CA 0.123 52.173 52.037 0.021 0.000 1.222 153 A CB -0.931 18.095 19.000 0.044 0.000 0.945 153 A HN 0.436 nan 8.150 nan 0.000 0.600 154 V N 0.988 120.661 119.914 -0.400 0.000 2.644 154 V HA 0.743 4.864 4.120 0.001 0.000 0.295 154 V C 0.084 175.777 176.094 -0.669 0.000 1.053 154 V CA 0.383 62.323 62.300 -0.599 0.000 0.987 154 V CB 1.716 32.954 31.823 -0.975 0.000 1.006 154 V HN 0.817 nan 8.190 nan 0.000 0.472 155 S N 3.150 118.515 115.700 -0.558 0.000 2.579 155 S HA 0.437 4.908 4.470 0.001 0.000 0.272 155 S C 0.624 175.095 174.600 -0.215 0.000 1.141 155 S CA -0.009 57.977 58.200 -0.356 0.000 0.843 155 S CB 1.509 64.624 63.200 -0.141 0.000 1.122 155 S HN 0.747 nan 8.310 nan 0.000 0.468 156 S N 1.751 117.480 115.700 0.048 0.000 2.365 156 S HA -0.169 4.302 4.470 0.001 0.000 0.225 156 S C 2.250 176.816 174.600 -0.056 0.000 1.039 156 S CA 2.050 60.295 58.200 0.075 0.000 1.033 156 S CB -0.812 62.452 63.200 0.106 0.000 0.887 156 S HN 1.035 nan 8.310 nan 0.000 0.447 157 S N 1.992 117.660 115.700 -0.052 0.000 2.382 157 S HA -0.065 4.406 4.470 0.001 0.000 0.228 157 S C 1.869 176.421 174.600 -0.081 0.000 1.027 157 S CA 1.110 59.271 58.200 -0.065 0.000 0.991 157 S CB -0.662 62.515 63.200 -0.038 0.000 0.823 157 S HN 0.354 nan 8.310 nan 0.000 0.469 158 L N 1.474 122.641 121.223 -0.093 0.000 2.046 158 L HA 0.097 4.438 4.340 0.001 0.000 0.208 158 L C 2.271 179.077 176.870 -0.107 0.000 1.077 158 L CA 1.569 56.350 54.840 -0.098 0.000 0.747 158 L CB -0.715 41.272 42.059 -0.121 0.000 0.896 158 L HN 0.360 nan 8.230 nan 0.000 0.432 159 L N -0.799 120.352 121.223 -0.120 0.000 2.046 159 L HA -0.185 4.156 4.340 0.001 0.000 0.208 159 L C 2.833 179.668 176.870 -0.058 0.000 1.077 159 L CA 1.317 56.102 54.840 -0.092 0.000 0.747 159 L CB -0.544 41.503 42.059 -0.021 0.000 0.896 159 L HN 0.258 nan 8.230 nan 0.000 0.432 160 R N -0.060 120.331 120.500 -0.181 0.000 2.083 160 R HA -0.230 4.110 4.340 0.001 0.000 0.237 160 R C 2.222 178.504 176.300 -0.031 0.000 1.137 160 R CA 1.827 57.769 56.100 -0.262 0.000 0.951 160 R CB -0.355 29.750 30.300 -0.324 0.000 0.851 160 R HN 0.443 nan 8.270 nan 0.000 0.434 161 E N 1.046 121.224 120.200 -0.038 0.000 2.058 161 E HA -0.225 4.126 4.350 0.001 0.000 0.194 161 E C 2.081 178.677 176.600 -0.007 0.000 0.997 161 E CA 1.187 57.582 56.400 -0.009 0.000 0.801 161 E CB 0.030 29.715 29.700 -0.025 0.000 0.746 161 E HN 0.197 nan 8.360 nan 0.000 0.450 162 R N -0.802 119.665 120.500 -0.056 0.000 2.096 162 R HA -0.199 4.142 4.340 0.001 0.000 0.240 162 R C 2.350 178.593 176.300 -0.095 0.000 1.139 162 R CA 2.076 58.110 56.100 -0.110 0.000 0.952 162 R CB -0.474 29.701 30.300 -0.207 0.000 0.854 162 R HN 0.387 nan 8.270 nan 0.000 0.436 163 Y N 0.303 120.611 120.300 0.012 0.000 2.224 163 Y HA -0.223 4.328 4.550 0.001 0.000 0.289 163 Y C 2.549 178.491 175.900 0.070 0.000 1.146 163 Y CA 1.355 59.494 58.100 0.065 0.000 1.182 163 Y CB -0.007 38.539 38.460 0.143 0.000 0.983 163 Y HN 0.027 nan 8.280 nan 0.000 0.524 164 K N 0.777 121.304 120.400 0.211 0.000 2.097 164 K HA -0.182 4.139 4.320 0.001 0.000 0.205 164 K C 0.960 177.613 176.600 0.089 0.000 1.050 164 K CA 1.643 58.015 56.287 0.141 0.000 0.938 164 K CB -0.054 32.510 32.500 0.107 0.000 0.718 164 K HN 0.394 nan 8.250 nan 0.000 0.442 165 E N 0.631 120.866 120.200 0.059 0.000 2.445 165 E HA 0.007 4.358 4.350 0.001 0.000 0.189 165 E C -0.688 175.929 176.600 0.027 0.000 1.069 165 E CA -0.022 56.397 56.400 0.032 0.000 0.871 165 E CB 0.256 29.962 29.700 0.010 0.000 0.991 165 E HN 0.161 nan 8.360 nan 0.000 0.481 166 K N 1.152 121.582 120.400 0.049 0.000 3.148 166 K HA -0.237 4.084 4.320 0.001 0.000 0.267 166 K C -0.190 176.411 176.600 0.000 0.000 0.996 166 K CA 0.600 56.914 56.287 0.045 0.000 0.737 166 K CB -1.223 31.307 32.500 0.050 0.000 1.308 166 K HN 0.102 nan 8.250 nan 0.000 0.470 167 K N 0.831 121.204 120.400 -0.045 0.000 2.156 167 K HA 0.246 4.567 4.320 0.001 0.000 0.250 167 K C -0.013 176.511 176.600 -0.127 0.000 0.955 167 K CA -0.458 55.788 56.287 -0.068 0.000 0.855 167 K CB 1.525 33.987 32.500 -0.063 0.000 1.101 167 K HN 0.055 nan 8.250 nan 0.000 0.434 168 T N 1.062 115.565 114.554 -0.085 0.000 2.946 168 T HA 0.016 4.367 4.350 0.001 0.000 0.311 168 T C 0.239 174.857 174.700 -0.136 0.000 1.063 168 T CA -0.050 61.997 62.100 -0.088 0.000 1.139 168 T CB -0.040 68.810 68.868 -0.031 0.000 0.994 168 T HN 0.668 nan 8.240 nan 0.000 0.547 169 C N 4.825 124.032 119.300 -0.155 0.000 3.240 169 C HA 0.398 4.859 4.460 0.001 0.000 0.271 169 C C 0.761 175.741 174.990 -0.018 0.000 1.534 169 C CA -0.687 58.246 59.018 -0.141 0.000 1.796 169 C CB -1.104 26.444 27.740 -0.321 0.000 2.892 169 C HN 0.881 nan 8.230 nan 0.000 0.566 170 K N 0.632 121.006 120.400 -0.044 0.000 2.484 170 K HA 0.074 4.395 4.320 0.001 0.000 0.280 170 K C 0.042 176.629 176.600 -0.021 0.000 1.013 170 K CA 0.790 56.981 56.287 -0.160 0.000 1.029 170 K CB 0.066 32.365 32.500 -0.334 0.000 0.902 170 K HN 0.570 nan 8.250 nan 0.000 0.481 171 Y N 0.502 120.919 120.300 0.194 0.000 4.936 171 Y HA -0.340 4.211 4.550 0.001 0.000 0.266 171 Y C 0.733 176.867 175.900 0.390 0.000 0.909 171 Y CA 0.574 58.809 58.100 0.226 0.000 1.828 171 Y CB -1.496 37.041 38.460 0.128 0.000 1.283 171 Y HN 0.537 nan 8.280 nan 0.000 0.511 172 L N 0.211 121.702 121.223 0.446 0.000 2.357 172 L HA 0.214 4.555 4.340 0.001 0.000 0.211 172 L C 0.774 177.851 176.870 0.345 0.000 1.075 172 L CA 0.785 55.836 54.840 0.352 0.000 0.830 172 L CB 0.279 42.404 42.059 0.109 0.000 0.996 172 L HN 0.259 nan 8.230 nan 0.000 0.467 173 L N -4.505 116.888 121.223 0.283 0.000 2.415 173 L HA 0.689 5.030 4.340 0.001 0.000 0.256 173 L C -2.899 173.860 176.870 -0.185 0.000 1.010 173 L CA -2.199 52.616 54.840 -0.041 0.000 0.826 173 L CB 1.403 43.508 42.059 0.076 0.000 1.405 173 L HN -0.336 nan 8.230 nan 0.000 0.410 174 P HA 0.105 nan 4.420 nan 0.000 0.266 174 P C 0.051 177.361 177.300 0.016 0.000 1.195 174 P CA 0.116 63.065 63.100 -0.252 0.000 0.768 174 P CB 0.672 32.209 31.700 -0.272 0.000 0.838 175 E N 2.051 122.315 120.200 0.106 0.000 2.097 175 E HA -0.254 4.097 4.350 0.001 0.000 0.196 175 E C 1.508 178.151 176.600 0.072 0.000 1.000 175 E CA 1.454 57.910 56.400 0.093 0.000 0.804 175 E CB -0.096 29.658 29.700 0.090 0.000 0.740 175 E HN 0.457 nan 8.360 nan 0.000 0.454 176 K N 0.185 120.616 120.400 0.052 0.000 2.097 176 K HA -0.128 4.192 4.320 0.001 0.000 0.206 176 K C 2.126 178.762 176.600 0.061 0.000 1.049 176 K CA 1.096 57.411 56.287 0.046 0.000 0.933 176 K CB -0.016 32.495 32.500 0.018 0.000 0.717 176 K HN 0.046 nan 8.250 nan 0.000 0.442 177 V N 1.638 121.572 119.914 0.032 0.000 2.453 177 V HA -0.219 3.902 4.120 0.001 0.000 0.247 177 V C 2.200 178.369 176.094 0.125 0.000 1.048 177 V CA 1.511 63.840 62.300 0.049 0.000 1.049 177 V CB -0.420 31.401 31.823 -0.004 0.000 0.672 177 V HN 0.338 nan 8.190 nan 0.000 0.457 178 Q N -0.388 119.491 119.800 0.133 0.000 2.050 178 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 178 Q C 2.407 178.479 176.000 0.120 0.000 0.980 178 Q CA 1.862 57.773 55.803 0.181 0.000 0.840 178 Q CB -0.402 28.455 28.738 0.198 0.000 0.898 178 Q HN 0.509 nan 8.270 nan 0.000 0.424 179 V N 0.298 120.272 119.914 0.100 0.000 2.332 179 V HA -0.299 3.822 4.120 0.001 0.000 0.248 179 V C 1.960 178.081 176.094 0.045 0.000 1.055 179 V CA 2.029 64.367 62.300 0.064 0.000 1.038 179 V CB -0.669 31.188 31.823 0.057 0.000 0.651 179 V HN 0.393 nan 8.190 nan 0.000 0.450 180 Y N 0.369 120.649 120.300 -0.033 0.000 2.128 180 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 180 Y C 2.275 178.116 175.900 -0.097 0.000 1.154 180 Y CA 1.982 60.047 58.100 -0.059 0.000 1.149 180 Y CB -0.178 38.248 38.460 -0.058 0.000 0.976 180 Y HN 0.181 nan 8.280 nan 0.000 0.505 181 I N 0.192 120.800 120.570 0.064 0.000 2.179 181 I HA -0.317 3.854 4.170 0.001 0.000 0.242 181 I C 2.124 178.114 176.117 -0.212 0.000 1.088 181 I CA 1.952 63.172 61.300 -0.133 0.000 1.357 181 I CB -0.409 37.430 38.000 -0.269 0.000 1.051 181 I HN 0.289 nan 8.210 nan 0.000 0.409 182 E N 0.261 120.388 120.200 -0.121 0.000 2.150 182 E HA -0.174 4.177 4.350 0.001 0.000 0.193 182 E C 2.285 178.816 176.600 -0.115 0.000 0.985 182 E CA 0.810 57.163 56.400 -0.078 0.000 0.814 182 E CB -0.002 29.702 29.700 0.008 0.000 0.752 182 E HN 0.381 nan 8.360 nan 0.000 0.466 183 R N 0.141 120.541 120.500 -0.167 0.000 2.161 183 R HA 0.046 4.386 4.340 0.001 0.000 0.213 183 R C 0.972 177.113 176.300 -0.266 0.000 1.055 183 R CA 0.877 56.859 56.100 -0.197 0.000 0.996 183 R CB 0.093 30.265 30.300 -0.213 0.000 0.901 183 R HN 0.075 nan 8.270 nan 0.000 0.456 184 N N -0.697 117.778 118.700 -0.375 0.000 2.230 184 N HA 0.091 4.832 4.740 0.001 0.000 0.202 184 N C 0.157 175.516 175.510 -0.252 0.000 1.119 184 N CA 0.456 53.292 53.050 -0.356 0.000 0.851 184 N CB 1.413 39.582 38.487 -0.530 0.000 0.990 184 N HN 0.195 nan 8.380 nan 0.000 0.497 185 G N 1.182 109.854 108.800 -0.214 0.000 2.356 185 G HA2 -0.293 3.667 3.960 0.001 0.000 0.296 185 G HA3 -0.293 3.667 3.960 0.001 0.000 0.296 185 G C -0.082 174.694 174.900 -0.206 0.000 1.022 185 G CA 0.103 45.105 45.100 -0.163 0.000 0.961 185 G HN 0.259 nan 8.290 nan 0.000 0.510 186 L N -1.078 119.949 121.223 -0.327 0.000 2.452 186 L HA 0.319 4.660 4.340 0.001 0.000 0.267 186 L C 1.427 178.037 176.870 -0.434 0.000 1.188 186 L CA -0.571 53.937 54.840 -0.554 0.000 0.821 186 L CB 0.242 41.746 42.059 -0.925 0.000 1.102 186 L HN 0.432 nan 8.230 nan 0.000 0.470 187 Y N -0.643 119.629 120.300 -0.047 0.000 3.929 187 Y HA -0.263 4.288 4.550 0.001 0.000 0.225 187 Y C 0.293 176.212 175.900 0.032 0.000 1.200 187 Y CA 0.166 58.267 58.100 0.001 0.000 1.791 187 Y CB -2.599 35.874 38.460 0.021 0.000 1.561 187 Y HN 0.581 nan 8.280 nan 0.000 0.657 188 E N 0.000 120.257 120.200 0.096 0.000 2.725 188 E HA 0.000 4.351 4.350 0.001 0.000 0.291 188 E CA 0.000 56.453 56.400 0.088 0.000 0.976 188 E CB 0.000 29.735 29.700 0.058 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440