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 3p1v_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX QNFADYFQNK TLRVDYIFTG DATQQAIYLD DATA SEQUENCE ELSQLPTWAG RQHHLSELPL EGNGQIIVKD LASKQCIYQT SFSSLFQEWL DATA SEQUENCE STDEAKETAK GFENTFLLPY PKQPVEVEVT LYSPRKKTXA TYKHIVRPDD DATA SEQUENCE ILIHKRGVSH ITPHRYXLQS GNEKDCIDVA ILAEGYTEKE XDVFYQDAQR DATA SEQUENCE TCESLFSYEP FRSXKSKFNI VAVASPSTDS GVSVPRENQW KQTAVHSHFD DATA SEQUENCE TFYSDRYLTT SRVKSVHNAL AGIPYEHIII LANTDVYGGG GIYNSYTLTT DATA SEQUENCE AHHPXFKPVV VHEFGHSFGG LADEYFYDND VXXXTYPLDV EPWEQNISTR DATA SEQUENCE VNFASKWKDX LPSGAPIPTP IAEKKKYPVG VYEGGGYSAK GIYRPAYDCR DATA SEQUENCE XKTNEYPEFC PVCQRAIRRX IEFYVP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.970 174.900 0.117 0.000 0.946 0 G CA 0.000 45.160 45.100 0.100 0.000 0.502 21 N N 3.646 122.433 118.700 0.145 0.000 2.514 21 N HA 0.109 4.849 4.740 0.000 0.000 0.277 21 N C 0.560 176.178 175.510 0.180 0.000 1.126 21 N CA 0.001 53.142 53.050 0.151 0.000 0.978 21 N CB 0.546 39.089 38.487 0.093 0.000 1.106 21 N HN 0.558 nan 8.380 nan 0.000 0.461 22 F N 2.822 122.825 119.950 0.088 0.000 2.095 22 F HA -0.213 4.314 4.527 0.000 0.000 0.298 22 F C 2.083 177.957 175.800 0.124 0.000 1.104 22 F CA 1.851 59.946 58.000 0.158 0.000 1.232 22 F CB -0.134 38.932 39.000 0.110 0.000 0.987 22 F HN 0.614 nan 8.300 nan 0.000 0.475 23 A N -0.316 122.590 122.820 0.143 0.000 2.178 23 A HA -0.159 4.161 4.320 0.000 0.000 0.218 23 A C 1.818 179.304 177.584 -0.163 0.000 1.157 23 A CA 1.650 53.694 52.037 0.011 0.000 0.689 23 A CB -0.913 18.140 19.000 0.088 0.000 0.787 23 A HN 0.478 nan 8.150 nan 0.000 0.465 24 D N -1.321 118.949 120.400 -0.218 0.000 2.117 24 D HA -0.139 4.501 4.640 0.000 0.000 0.197 24 D C 1.008 176.863 176.300 -0.742 0.000 0.987 24 D CA 1.608 55.347 54.000 -0.434 0.000 0.829 24 D CB -0.178 40.375 40.800 -0.411 0.000 0.961 24 D HN 0.683 nan 8.370 nan 0.000 0.460 25 Y N -2.151 117.797 120.300 -0.587 0.000 2.423 25 Y HA 0.234 4.784 4.550 -0.000 0.000 0.257 25 Y C 0.032 175.380 175.900 -0.920 0.000 1.087 25 Y CA -0.383 57.218 58.100 -0.832 0.000 1.258 25 Y CB 0.658 38.387 38.460 -1.218 0.000 1.237 25 Y HN -0.234 nan 8.280 nan 0.000 0.517 26 F N 0.350 120.065 119.950 -0.392 0.000 2.561 26 F HA 0.515 5.042 4.527 -0.000 0.000 0.321 26 F C -0.044 175.517 175.800 -0.398 0.000 1.065 26 F CA -1.756 55.902 58.000 -0.571 0.000 0.934 26 F CB 1.095 39.355 39.000 -1.233 0.000 1.215 26 F HN -0.287 nan 8.300 nan 0.000 0.471 27 Q N 0.664 120.515 119.800 0.085 0.000 2.221 27 Q HA 0.284 4.624 4.340 0.000 0.000 0.242 27 Q C -0.404 175.814 176.000 0.363 0.000 0.940 27 Q CA -0.792 55.128 55.803 0.195 0.000 0.896 27 Q CB 1.044 29.899 28.738 0.195 0.000 1.226 27 Q HN 0.424 nan 8.270 nan 0.000 0.463 28 N N 2.379 121.296 118.700 0.361 0.000 3.254 28 N HA 0.094 4.834 4.740 0.000 0.000 0.308 28 N C -0.997 174.667 175.510 0.257 0.000 1.281 28 N CA 0.464 53.736 53.050 0.370 0.000 1.212 28 N CB 0.156 38.783 38.487 0.234 0.000 1.478 28 N HN 0.331 nan 8.380 nan 0.000 0.548 29 K N -0.968 119.597 120.400 0.275 0.000 2.495 29 K HA 0.445 4.765 4.320 0.000 0.000 0.268 29 K C -0.780 175.993 176.600 0.289 0.000 1.008 29 K CA -0.669 55.724 56.287 0.177 0.000 0.882 29 K CB 1.622 34.082 32.500 -0.066 0.000 1.443 29 K HN -0.137 nan 8.250 nan 0.000 0.447 30 T N 1.553 116.269 114.554 0.269 0.000 2.797 30 T HA 0.333 4.683 4.350 0.000 0.000 0.279 30 T C -1.192 173.707 174.700 0.331 0.000 0.991 30 T CA -0.633 61.663 62.100 0.327 0.000 0.979 30 T CB 0.855 69.918 68.868 0.324 0.000 0.943 30 T HN 0.289 nan 8.240 nan 0.000 0.444 31 L N 4.375 125.733 121.223 0.226 0.000 2.282 31 L HA 0.464 4.804 4.340 0.000 0.000 0.287 31 L C 0.348 177.279 176.870 0.102 0.000 1.075 31 L CA -0.378 54.556 54.840 0.158 0.000 0.839 31 L CB 0.040 42.027 42.059 -0.120 0.000 1.219 31 L HN 0.527 nan 8.230 nan 0.000 0.434 32 R N 4.265 124.834 120.500 0.115 0.000 2.308 32 R HA 0.632 4.972 4.340 0.000 0.000 0.305 32 R C -1.551 174.746 176.300 -0.004 0.000 1.053 32 R CA -0.529 55.605 56.100 0.057 0.000 0.957 32 R CB 1.018 31.346 30.300 0.046 0.000 1.022 32 R HN 0.524 nan 8.270 nan 0.000 0.461 33 V N 4.545 124.430 119.914 -0.049 0.000 2.444 33 V HA 0.247 4.367 4.120 0.000 0.000 0.294 33 V C -0.860 175.013 176.094 -0.369 0.000 1.022 33 V CA -0.903 61.273 62.300 -0.208 0.000 0.850 33 V CB 1.757 33.452 31.823 -0.214 0.000 0.992 33 V HN 0.798 nan 8.190 nan 0.000 0.426 34 D N 4.006 124.165 120.400 -0.402 0.000 2.280 34 D HA 0.503 5.143 4.640 0.000 0.000 0.236 34 D C -0.757 175.286 176.300 -0.428 0.000 1.082 34 D CA 0.076 53.859 54.000 -0.361 0.000 0.834 34 D CB 1.596 42.255 40.800 -0.235 0.000 1.100 34 D HN 0.405 nan 8.370 nan 0.000 0.486 35 Y N 0.582 120.795 120.300 -0.145 0.000 2.602 35 Y HA 0.552 5.102 4.550 0.000 0.000 0.330 35 Y C 0.271 176.066 175.900 -0.176 0.000 1.114 35 Y CA -1.156 56.865 58.100 -0.131 0.000 1.182 35 Y CB 1.127 39.581 38.460 -0.010 0.000 1.305 35 Y HN 0.127 nan 8.280 nan 0.000 0.502 36 I N 2.070 122.715 120.570 0.124 0.000 2.389 36 I HA 0.264 4.434 4.170 0.000 0.000 0.288 36 I C -1.350 174.894 176.117 0.211 0.000 0.999 36 I CA -0.360 60.986 61.300 0.076 0.000 1.129 36 I CB 0.624 38.665 38.000 0.068 0.000 1.288 36 I HN 0.208 nan 8.210 nan 0.000 0.444 37 F N 4.333 124.171 119.950 -0.186 0.000 2.405 37 F HA 0.563 5.090 4.527 -0.000 0.000 0.355 37 F C 0.812 176.186 175.800 -0.709 0.000 1.121 37 F CA -1.138 56.517 58.000 -0.574 0.000 1.112 37 F CB 1.390 39.881 39.000 -0.850 0.000 1.126 37 F HN 0.466 nan 8.300 nan 0.000 0.481 38 T N -0.019 114.383 114.554 -0.253 0.000 2.924 38 T HA 0.964 5.314 4.350 0.000 0.000 0.291 38 T C -0.069 174.844 174.700 0.355 0.000 1.045 38 T CA -0.261 61.894 62.100 0.090 0.000 1.015 38 T CB 2.317 71.335 68.868 0.248 0.000 1.103 38 T HN 1.054 nan 8.240 nan 0.000 0.496 39 G N 1.385 110.503 108.800 0.529 0.000 2.320 39 G HA2 0.427 4.387 3.960 0.000 0.000 0.274 39 G HA3 0.427 4.387 3.960 0.000 0.000 0.274 39 G C -1.985 173.287 174.900 0.620 0.000 1.324 39 G CA 0.133 45.550 45.100 0.528 0.000 0.957 39 G HN 1.276 nan 8.290 nan 0.000 0.481 40 D N -2.483 118.158 120.400 0.402 0.000 2.825 40 D HA 0.692 5.332 4.640 0.000 0.000 0.327 40 D C 1.271 177.579 176.300 0.013 0.000 1.277 40 D CA 0.536 54.672 54.000 0.226 0.000 0.950 40 D CB 0.693 41.610 40.800 0.195 0.000 1.438 40 D HN 1.367 nan 8.370 nan 0.000 0.526 41 A N -0.853 121.902 122.820 -0.108 0.000 2.070 41 A HA -0.017 4.303 4.320 0.000 0.000 0.220 41 A C 1.819 179.367 177.584 -0.060 0.000 1.159 41 A CA 2.684 54.640 52.037 -0.135 0.000 0.656 41 A CB -1.241 17.666 19.000 -0.156 0.000 0.800 41 A HN 0.700 nan 8.150 nan 0.000 0.453 42 T N -2.957 111.591 114.554 -0.010 0.000 3.039 42 T HA 0.265 4.615 4.350 0.000 0.000 0.250 42 T C 0.590 175.308 174.700 0.029 0.000 1.052 42 T CA 0.505 62.609 62.100 0.006 0.000 1.125 42 T CB -0.118 68.759 68.868 0.015 0.000 0.908 42 T HN 0.639 nan 8.240 nan 0.000 0.473 43 Q N 0.063 119.902 119.800 0.064 0.000 2.416 43 Q HA 0.732 5.072 4.340 0.000 0.000 0.281 43 Q C -1.669 174.417 176.000 0.142 0.000 1.067 43 Q CA -1.078 54.776 55.803 0.084 0.000 0.809 43 Q CB 1.920 30.710 28.738 0.088 0.000 1.418 43 Q HN 0.297 nan 8.270 nan 0.000 0.411 44 Q N 0.116 119.992 119.800 0.127 0.000 2.389 44 Q HA 0.907 5.247 4.340 0.000 0.000 0.277 44 Q C -1.635 174.409 176.000 0.073 0.000 1.082 44 Q CA -1.116 54.798 55.803 0.184 0.000 0.810 44 Q CB 2.705 31.561 28.738 0.198 0.000 1.374 44 Q HN 0.814 nan 8.270 nan 0.000 0.422 45 A N 1.781 124.620 122.820 0.032 0.000 2.594 45 A HA 0.802 5.122 4.320 0.000 0.000 0.295 45 A C -1.577 175.813 177.584 -0.323 0.000 1.071 45 A CA -0.526 51.420 52.037 -0.153 0.000 0.685 45 A CB 1.188 20.140 19.000 -0.080 0.000 1.285 45 A HN 0.639 nan 8.150 nan 0.000 0.405 46 I N 0.864 121.095 120.570 -0.565 0.000 2.530 46 I HA 0.614 4.784 4.170 0.000 0.000 0.297 46 I C -1.298 174.192 176.117 -1.045 0.000 1.011 46 I CA -0.528 60.430 61.300 -0.570 0.000 1.107 46 I CB 1.822 39.524 38.000 -0.497 0.000 1.285 46 I HN 0.650 nan 8.210 nan 0.000 0.436 47 Y N 4.540 124.608 120.300 -0.388 0.000 2.553 47 Y HA 0.512 5.062 4.550 0.000 0.000 0.347 47 Y C -0.524 175.172 175.900 -0.339 0.000 1.019 47 Y CA -1.031 56.808 58.100 -0.434 0.000 1.032 47 Y CB 1.748 40.127 38.460 -0.137 0.000 1.284 47 Y HN 0.329 nan 8.280 nan 0.000 0.466 48 L N 2.287 123.420 121.223 -0.149 0.000 2.380 48 L HA 0.261 4.601 4.340 0.000 0.000 0.273 48 L C 0.457 177.305 176.870 -0.036 0.000 1.138 48 L CA 0.509 55.299 54.840 -0.083 0.000 0.832 48 L CB 0.534 42.560 42.059 -0.055 0.000 1.124 48 L HN 0.847 nan 8.230 nan 0.000 0.454 49 D N 2.471 122.812 120.400 -0.098 0.000 2.584 49 D HA 0.105 4.745 4.640 0.000 0.000 0.254 49 D C -0.307 175.954 176.300 -0.066 0.000 1.085 49 D CA 0.611 54.567 54.000 -0.073 0.000 0.971 49 D CB 0.553 41.298 40.800 -0.092 0.000 1.103 49 D HN 0.673 nan 8.370 nan 0.000 0.453 50 E N -0.520 119.620 120.200 -0.100 0.000 2.375 50 E HA 0.345 4.695 4.350 0.000 0.000 0.280 50 E C -1.261 175.301 176.600 -0.064 0.000 0.972 50 E CA -0.543 55.830 56.400 -0.046 0.000 0.782 50 E CB 1.425 31.120 29.700 -0.007 0.000 1.229 50 E HN 0.052 nan 8.360 nan 0.000 0.439 51 L N 2.023 123.250 121.223 0.006 0.000 2.307 51 L HA 0.567 4.907 4.340 0.000 0.000 0.282 51 L C -0.157 176.763 176.870 0.084 0.000 1.051 51 L CA -0.494 54.367 54.840 0.035 0.000 0.804 51 L CB 1.704 43.807 42.059 0.074 0.000 1.197 51 L HN 0.391 nan 8.230 nan 0.000 0.431 52 S N 1.301 117.051 115.700 0.084 0.000 2.632 52 S HA 0.457 4.927 4.470 0.000 0.000 0.289 52 S C -1.146 173.553 174.600 0.165 0.000 1.115 52 S CA -0.674 57.596 58.200 0.116 0.000 0.889 52 S CB 2.502 65.719 63.200 0.029 0.000 1.116 52 S HN 0.582 nan 8.310 nan 0.000 0.486 53 Q N 1.641 121.538 119.800 0.162 0.000 2.353 53 Q HA 0.628 4.968 4.340 0.000 0.000 0.268 53 Q C -1.814 174.239 176.000 0.089 0.000 1.045 53 Q CA -0.618 55.273 55.803 0.146 0.000 0.811 53 Q CB 0.990 29.754 28.738 0.044 0.000 1.305 53 Q HN 0.636 nan 8.270 nan 0.000 0.447 54 L N 5.083 126.362 121.223 0.093 0.000 2.334 54 L HA 0.456 4.796 4.340 0.000 0.000 0.276 54 L C -1.683 175.218 176.870 0.050 0.000 1.014 54 L CA -2.162 52.728 54.840 0.083 0.000 0.815 54 L CB 1.767 43.893 42.059 0.111 0.000 1.268 54 L HN 0.579 nan 8.230 nan 0.000 0.428 55 P HA -0.054 nan 4.420 nan 0.000 0.226 55 P C 0.331 177.657 177.300 0.042 0.000 1.153 55 P CA 0.889 64.001 63.100 0.020 0.000 0.777 55 P CB 0.065 31.779 31.700 0.024 0.000 0.794 56 T N -5.478 109.119 114.554 0.071 0.000 2.883 56 T HA 0.347 4.697 4.350 0.000 0.000 0.296 56 T C -1.852 172.951 174.700 0.172 0.000 1.117 56 T CA -0.956 61.203 62.100 0.099 0.000 1.006 56 T CB 1.755 70.652 68.868 0.049 0.000 1.191 56 T HN 0.071 nan 8.240 nan 0.000 0.508 57 W N 2.046 123.332 121.300 -0.022 0.000 2.291 57 W HA 0.556 5.216 4.660 0.000 0.000 0.312 57 W C 0.127 176.578 176.519 -0.113 0.000 1.061 57 W CA -0.923 56.389 57.345 -0.055 0.000 1.296 57 W CB 1.364 30.833 29.460 0.016 0.000 1.223 57 W HN 1.009 nan 8.180 nan 0.000 0.421 58 A N 4.723 127.089 122.820 -0.758 0.000 2.238 58 A HA 0.279 4.599 4.320 0.000 0.000 0.210 58 A C 0.961 177.960 177.584 -0.974 0.000 1.179 58 A CA 0.697 52.320 52.037 -0.690 0.000 0.827 58 A CB -0.295 18.421 19.000 -0.474 0.000 0.856 58 A HN 0.618 nan 8.150 nan 0.000 0.488 59 G N -0.582 107.053 108.800 -1.942 0.000 2.509 59 G HA2 0.402 4.362 3.960 0.000 0.000 0.269 59 G HA3 0.402 4.362 3.960 0.000 0.000 0.269 59 G C 0.056 174.719 174.900 -0.394 0.000 1.416 59 G CA -0.887 43.473 45.100 -1.234 0.000 1.052 59 G HN 0.404 nan 8.290 nan 0.000 0.542 60 R N -0.444 120.196 120.500 0.234 0.000 2.698 60 R HA 0.048 4.388 4.340 0.000 0.000 0.266 60 R C 1.013 177.517 176.300 0.341 0.000 1.026 60 R CA 0.308 56.609 56.100 0.336 0.000 1.102 60 R CB 0.414 30.998 30.300 0.475 0.000 0.978 60 R HN 0.458 nan 8.270 nan 0.000 0.436 61 Q N 1.104 120.917 119.800 0.021 0.000 2.316 61 Q HA 0.115 4.455 4.340 0.000 0.000 0.235 61 Q C -0.128 175.610 176.000 -0.436 0.000 0.863 61 Q CA 0.676 56.327 55.803 -0.254 0.000 0.939 61 Q CB 0.903 29.337 28.738 -0.507 0.000 1.108 61 Q HN 0.550 nan 8.270 nan 0.000 0.522 62 H N -0.840 118.273 119.070 0.073 0.000 2.894 62 H HA 0.285 4.841 4.556 0.000 0.000 0.368 62 H C -0.301 174.946 175.328 -0.136 0.000 1.181 62 H CA -0.612 55.378 56.048 -0.096 0.000 1.146 62 H CB 0.877 30.437 29.762 -0.336 0.000 1.839 62 H HN 0.194 nan 8.280 nan 0.000 0.557 63 H N 0.130 119.261 119.070 0.102 0.000 2.820 63 H HA -0.152 4.404 4.556 0.000 0.000 0.295 63 H C 1.152 176.508 175.328 0.047 0.000 1.187 63 H CA 0.308 56.329 56.048 -0.045 0.000 1.144 63 H CB -1.392 28.066 29.762 -0.507 0.000 1.354 63 H HN 0.420 nan 8.280 nan 0.000 0.395 64 L N -1.008 120.375 121.223 0.266 0.000 2.042 64 L HA -0.130 4.210 4.340 0.000 0.000 0.210 64 L C 2.042 179.039 176.870 0.212 0.000 1.076 64 L CA 1.808 56.854 54.840 0.343 0.000 0.749 64 L CB -0.158 42.181 42.059 0.466 0.000 0.893 64 L HN 0.232 nan 8.230 nan 0.000 0.432 65 S N -0.403 115.407 115.700 0.183 0.000 2.596 65 S HA 0.145 4.615 4.470 0.000 0.000 0.248 65 S C -0.171 174.491 174.600 0.102 0.000 1.162 65 S CA -0.441 57.824 58.200 0.109 0.000 1.185 65 S CB -0.609 62.644 63.200 0.088 0.000 0.833 65 S HN 0.345 nan 8.310 nan 0.000 0.472 66 E N 0.238 120.531 120.200 0.156 0.000 2.446 66 E HA 0.554 4.904 4.350 0.000 0.000 0.276 66 E C -1.395 175.334 176.600 0.214 0.000 0.969 66 E CA -1.116 55.390 56.400 0.177 0.000 0.800 66 E CB 1.129 30.968 29.700 0.232 0.000 1.341 66 E HN 0.082 nan 8.360 nan 0.000 0.460 67 L N 1.095 122.329 121.223 0.018 0.000 2.346 67 L HA 0.391 4.731 4.340 0.000 0.000 0.274 67 L C -1.737 174.755 176.870 -0.629 0.000 1.007 67 L CA -1.869 52.849 54.840 -0.203 0.000 0.818 67 L CB 2.119 44.076 42.059 -0.170 0.000 1.284 67 L HN 0.533 nan 8.230 nan 0.000 0.424 68 P HA 0.102 nan 4.420 nan 0.000 0.226 68 P C -0.115 176.862 177.300 -0.537 0.000 1.161 68 P CA 0.779 63.167 63.100 -1.185 0.000 0.804 68 P CB 0.995 31.857 31.700 -1.397 0.000 0.829 69 L N -1.378 119.626 121.223 -0.366 0.000 2.469 69 L HA 0.293 4.633 4.340 0.000 0.000 0.256 69 L C 1.302 178.002 176.870 -0.282 0.000 1.006 69 L CA -0.773 53.915 54.840 -0.254 0.000 0.832 69 L CB 2.429 44.309 42.059 -0.297 0.000 1.421 69 L HN -0.335 nan 8.230 nan 0.000 0.410 70 E N 1.285 121.298 120.200 -0.312 0.000 2.072 70 E HA 0.054 4.404 4.350 0.000 0.000 0.191 70 E C 0.935 177.093 176.600 -0.737 0.000 0.985 70 E CA 0.873 56.999 56.400 -0.457 0.000 0.801 70 E CB 0.019 29.474 29.700 -0.408 0.000 0.750 70 E HN 0.821 nan 8.360 nan 0.000 0.452 71 G N 0.958 108.878 108.800 -1.467 0.000 2.752 71 G HA2 -0.284 3.676 3.960 0.000 0.000 0.234 71 G HA3 -0.284 3.676 3.960 0.000 0.000 0.234 71 G C 0.086 174.158 174.900 -1.380 0.000 1.367 71 G CA 0.010 44.085 45.100 -1.708 0.000 0.879 71 G HN 0.204 nan 8.290 nan 0.000 0.563 72 N N 1.061 119.396 118.700 -0.609 0.000 2.236 72 N HA 0.319 5.059 4.740 0.000 0.000 0.196 72 N C 0.777 176.162 175.510 -0.208 0.000 1.114 72 N CA 1.184 54.130 53.050 -0.174 0.000 0.859 72 N CB 0.926 39.489 38.487 0.127 0.000 0.982 72 N HN 1.176 nan 8.380 nan 0.000 0.493 73 G N -0.130 108.302 108.800 -0.613 0.000 2.733 73 G HA2 0.604 4.564 3.960 0.000 0.000 0.297 73 G HA3 0.604 4.564 3.960 0.000 0.000 0.297 73 G C -1.481 172.721 174.900 -1.163 0.000 1.422 73 G CA -0.407 44.061 45.100 -1.054 0.000 0.942 73 G HN -0.051 nan 8.290 nan 0.000 0.510 74 Q N 0.033 119.512 119.800 -0.536 0.000 2.389 74 Q HA 0.563 4.903 4.340 0.000 0.000 0.277 74 Q C -1.034 174.978 176.000 0.019 0.000 1.082 74 Q CA -0.815 54.881 55.803 -0.180 0.000 0.810 74 Q CB 3.300 32.013 28.738 -0.041 0.000 1.374 74 Q HN 0.486 nan 8.270 nan 0.000 0.422 75 I N 2.706 123.326 120.570 0.083 0.000 2.418 75 I HA 0.403 4.573 4.170 0.000 0.000 0.287 75 I C -0.936 175.229 176.117 0.081 0.000 1.008 75 I CA -0.888 60.467 61.300 0.093 0.000 1.104 75 I CB 1.304 39.374 38.000 0.116 0.000 1.264 75 I HN 0.414 nan 8.210 nan 0.000 0.438 76 I N 7.191 127.799 120.570 0.065 0.000 2.362 76 I HA 0.349 4.519 4.170 0.000 0.000 0.289 76 I C 0.019 176.177 176.117 0.067 0.000 0.994 76 I CA -0.817 60.512 61.300 0.049 0.000 1.158 76 I CB 1.782 39.792 38.000 0.017 0.000 1.315 76 I HN 0.123 nan 8.210 nan 0.000 0.451 77 V N 7.318 127.294 119.914 0.103 0.000 2.370 77 V HA 0.412 4.532 4.120 0.000 0.000 0.279 77 V C 0.225 176.335 176.094 0.026 0.000 1.029 77 V CA -0.769 61.585 62.300 0.090 0.000 0.870 77 V CB 1.534 33.463 31.823 0.176 0.000 0.984 77 V HN 0.616 nan 8.190 nan 0.000 0.451 78 K N 2.470 122.850 120.400 -0.033 0.000 2.259 78 K HA 0.408 4.728 4.320 0.000 0.000 0.252 78 K C -0.745 175.785 176.600 -0.118 0.000 0.936 78 K CA -0.852 55.384 56.287 -0.085 0.000 0.810 78 K CB 2.064 34.523 32.500 -0.069 0.000 1.143 78 K HN 0.784 nan 8.250 nan 0.000 0.427 79 D N 2.270 122.555 120.400 -0.191 0.000 2.450 79 D HA -0.068 4.572 4.640 0.000 0.000 0.247 79 D C 0.945 177.200 176.300 -0.076 0.000 1.162 79 D CA -0.118 53.794 54.000 -0.147 0.000 0.879 79 D CB 0.749 41.456 40.800 -0.156 0.000 1.163 79 D HN 0.340 nan 8.370 nan 0.000 0.472 80 L N 5.177 126.368 121.223 -0.055 0.000 2.012 80 L HA -0.077 4.263 4.340 0.000 0.000 0.210 80 L C 2.060 178.912 176.870 -0.031 0.000 1.073 80 L CA 2.404 57.217 54.840 -0.045 0.000 0.748 80 L CB -0.876 41.158 42.059 -0.042 0.000 0.891 80 L HN 0.648 nan 8.230 nan 0.000 0.431 81 A N -1.138 121.672 122.820 -0.017 0.000 1.877 81 A HA -0.210 4.110 4.320 0.000 0.000 0.216 81 A C 2.421 180.000 177.584 -0.009 0.000 1.186 81 A CA 2.339 54.371 52.037 -0.009 0.000 0.620 81 A CB -1.019 17.980 19.000 -0.001 0.000 0.822 81 A HN 0.641 nan 8.150 nan 0.000 0.443 82 S N -3.027 112.671 115.700 -0.004 0.000 2.486 82 S HA 0.108 4.578 4.470 0.000 0.000 0.220 82 S C 0.800 175.386 174.600 -0.024 0.000 1.011 82 S CA 0.783 58.980 58.200 -0.005 0.000 0.921 82 S CB 0.197 63.408 63.200 0.018 0.000 0.785 82 S HN 0.390 nan 8.310 nan 0.000 0.517 83 K N 0.230 120.605 120.400 -0.042 0.000 3.341 83 K HA -0.189 4.131 4.320 0.000 0.000 0.305 83 K C -0.020 176.542 176.600 -0.063 0.000 1.270 83 K CA 1.143 57.399 56.287 -0.051 0.000 0.897 83 K CB -2.194 30.284 32.500 -0.037 0.000 1.264 83 K HN 0.808 nan 8.250 nan 0.000 0.468 84 Q N 0.680 120.429 119.800 -0.086 0.000 2.313 84 Q HA 0.180 4.520 4.340 0.000 0.000 0.266 84 Q C -0.317 175.587 176.000 -0.160 0.000 0.989 84 Q CA -0.085 55.654 55.803 -0.108 0.000 0.890 84 Q CB 0.717 29.390 28.738 -0.109 0.000 1.200 84 Q HN 0.273 nan 8.270 nan 0.000 0.396 85 C N 6.388 125.627 119.300 -0.102 0.000 2.651 85 C HA 0.162 4.622 4.460 0.000 0.000 0.410 85 C C 1.516 176.442 174.990 -0.106 0.000 1.372 85 C CA -0.236 58.737 59.018 -0.075 0.000 1.707 85 C CB -1.790 25.933 27.740 -0.029 0.000 2.501 85 C HN 0.969 nan 8.230 nan 0.000 0.598 86 I N 0.135 120.650 120.570 -0.092 0.000 4.403 86 I HA 0.404 4.574 4.170 0.000 0.000 0.331 86 I C -0.203 176.112 176.117 0.329 0.000 1.327 86 I CA 0.017 61.272 61.300 -0.075 0.000 1.175 86 I CB 0.185 37.864 38.000 -0.536 0.000 1.165 86 I HN 0.516 nan 8.210 nan 0.000 0.413 87 Y N 1.873 122.251 120.300 0.130 0.000 2.521 87 Y HA 0.554 5.104 4.550 0.000 0.000 0.332 87 Y C -1.713 174.252 175.900 0.108 0.000 1.121 87 Y CA -0.797 57.384 58.100 0.135 0.000 1.037 87 Y CB 1.663 40.141 38.460 0.029 0.000 1.330 87 Y HN 0.087 nan 8.280 nan 0.000 0.452 88 Q N 3.077 122.563 119.800 -0.524 0.000 2.331 88 Q HA 0.608 4.948 4.340 0.000 0.000 0.272 88 Q C -1.491 174.248 176.000 -0.435 0.000 1.062 88 Q CA -1.065 54.551 55.803 -0.311 0.000 0.806 88 Q CB 3.017 31.690 28.738 -0.109 0.000 1.312 88 Q HN 0.702 nan 8.270 nan 0.000 0.431 89 T N 0.563 115.038 114.554 -0.131 0.000 2.916 89 T HA 0.613 4.963 4.350 0.000 0.000 0.305 89 T C -1.282 173.481 174.700 0.105 0.000 1.119 89 T CA -0.383 61.749 62.100 0.054 0.000 1.008 89 T CB 1.474 70.489 68.868 0.245 0.000 1.129 89 T HN 0.651 nan 8.240 nan 0.000 0.480 90 S N 2.726 118.494 115.700 0.113 0.000 2.638 90 S HA 1.003 5.473 4.470 0.000 0.000 0.302 90 S C -0.967 173.632 174.600 -0.002 0.000 1.096 90 S CA -0.745 57.458 58.200 0.005 0.000 0.953 90 S CB 1.630 64.797 63.200 -0.055 0.000 1.107 90 S HN 0.953 nan 8.310 nan 0.000 0.503 91 F N -2.109 117.764 119.950 -0.128 0.000 2.877 91 F HA 0.860 5.387 4.527 0.000 0.000 0.319 91 F C -0.730 175.142 175.800 0.119 0.000 1.174 91 F CA -0.910 56.974 58.000 -0.193 0.000 0.903 91 F CB 1.000 40.062 39.000 0.104 0.000 1.357 91 F HN 0.740 nan 8.300 nan 0.000 0.472 92 S N -0.105 115.895 115.700 0.500 0.000 2.667 92 S HA 0.891 5.361 4.470 0.000 0.000 0.292 92 S C -1.290 173.675 174.600 0.609 0.000 1.126 92 S CA 0.040 58.543 58.200 0.505 0.000 0.881 92 S CB 1.673 65.183 63.200 0.516 0.000 1.132 92 S HN 1.432 nan 8.310 nan 0.000 0.492 93 S N 1.621 117.632 115.700 0.518 0.000 2.588 93 S HA 0.520 4.990 4.470 0.000 0.000 0.275 93 S C 0.355 175.162 174.600 0.346 0.000 1.130 93 S CA -0.716 57.767 58.200 0.472 0.000 0.855 93 S CB 1.174 64.786 63.200 0.687 0.000 1.116 93 S HN 0.598 nan 8.310 nan 0.000 0.472 94 L N 1.182 122.582 121.223 0.295 0.000 2.083 94 L HA 0.117 4.457 4.340 0.000 0.000 0.209 94 L C 1.996 179.011 176.870 0.242 0.000 1.083 94 L CA 1.867 56.897 54.840 0.318 0.000 0.752 94 L CB -1.114 41.144 42.059 0.331 0.000 0.899 94 L HN 0.850 nan 8.230 nan 0.000 0.433 95 F N 0.475 120.373 119.950 -0.088 0.000 2.091 95 F HA -0.325 4.202 4.527 0.000 0.000 0.299 95 F C 2.418 178.198 175.800 -0.034 0.000 1.103 95 F CA 2.262 60.003 58.000 -0.431 0.000 1.228 95 F CB -0.534 38.419 39.000 -0.079 0.000 0.984 95 F HN 0.246 nan 8.300 nan 0.000 0.477 96 Q N -0.139 119.632 119.800 -0.049 0.000 2.170 96 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 96 Q C 2.134 178.052 176.000 -0.137 0.000 0.976 96 Q CA 1.761 57.472 55.803 -0.154 0.000 0.858 96 Q CB -0.239 28.543 28.738 0.074 0.000 0.907 96 Q HN 0.609 nan 8.270 nan 0.000 0.433 97 E N -0.278 119.922 120.200 -0.001 0.000 2.047 97 E HA -0.203 4.147 4.350 0.000 0.000 0.191 97 E C 1.563 177.997 176.600 -0.277 0.000 0.987 97 E CA 0.883 57.277 56.400 -0.010 0.000 0.799 97 E CB -0.218 29.655 29.700 0.288 0.000 0.752 97 E HN 0.425 nan 8.360 nan 0.000 0.449 98 W N 1.883 122.861 121.300 -0.535 0.000 2.342 98 W HA -0.169 4.491 4.660 0.000 0.000 0.297 98 W C 1.644 177.849 176.519 -0.523 0.000 1.213 98 W CA 1.230 58.091 57.345 -0.808 0.000 1.251 98 W CB -0.222 28.957 29.460 -0.467 0.000 1.136 98 W HN -0.035 nan 8.180 nan 0.000 0.526 99 L N 1.020 121.888 121.223 -0.592 0.000 2.261 99 L HA -0.227 4.113 4.340 0.000 0.000 0.216 99 L C 2.483 179.015 176.870 -0.565 0.000 1.114 99 L CA 1.726 56.169 54.840 -0.662 0.000 0.777 99 L CB -0.882 40.865 42.059 -0.519 0.000 0.910 99 L HN 0.160 nan 8.230 nan 0.000 0.440 100 S N -2.540 112.871 115.700 -0.481 0.000 2.556 100 S HA 0.037 4.507 4.470 0.000 0.000 0.216 100 S C 0.881 175.260 174.600 -0.370 0.000 0.970 100 S CA -0.111 57.875 58.200 -0.356 0.000 0.912 100 S CB -0.589 62.455 63.200 -0.260 0.000 0.790 100 S HN 0.426 nan 8.310 nan 0.000 0.504 101 T N -0.772 113.461 114.554 -0.535 0.000 2.874 101 T HA 0.372 4.722 4.350 0.000 0.000 0.281 101 T C 0.408 174.910 174.700 -0.330 0.000 0.994 101 T CA -0.442 61.413 62.100 -0.409 0.000 1.015 101 T CB 0.763 69.346 68.868 -0.476 0.000 1.028 101 T HN -0.106 nan 8.240 nan 0.000 0.523 102 D N 0.080 120.386 120.400 -0.157 0.000 2.123 102 D HA -0.118 4.522 4.640 0.000 0.000 0.196 102 D C 1.814 178.059 176.300 -0.092 0.000 0.992 102 D CA 1.417 55.356 54.000 -0.103 0.000 0.833 102 D CB -0.225 40.550 40.800 -0.043 0.000 0.954 102 D HN 0.882 nan 8.370 nan 0.000 0.455 103 E N 0.291 120.472 120.200 -0.032 0.000 2.118 103 E HA -0.168 4.182 4.350 0.000 0.000 0.195 103 E C 1.858 178.442 176.600 -0.027 0.000 0.992 103 E CA 1.026 57.488 56.400 0.104 0.000 0.804 103 E CB -0.015 29.939 29.700 0.423 0.000 0.741 103 E HN 0.189 nan 8.360 nan 0.000 0.458 104 A N 0.800 123.308 122.820 -0.519 0.000 2.121 104 A HA -0.143 4.177 4.320 0.000 0.000 0.218 104 A C 1.858 179.269 177.584 -0.288 0.000 1.154 104 A CA 1.108 52.682 52.037 -0.772 0.000 0.679 104 A CB -0.211 17.924 19.000 -1.442 0.000 0.795 104 A HN 0.138 nan 8.150 nan 0.000 0.458 105 K N -1.052 119.231 120.400 -0.195 0.000 2.296 105 K HA -0.035 4.285 4.320 0.000 0.000 0.200 105 K C 1.751 178.337 176.600 -0.024 0.000 1.048 105 K CA 1.324 57.551 56.287 -0.099 0.000 0.966 105 K CB 0.110 32.556 32.500 -0.090 0.000 0.754 105 K HN 0.644 nan 8.250 nan 0.000 0.466 106 E N -0.442 119.768 120.200 0.017 0.000 2.441 106 E HA 0.051 4.401 4.350 0.000 0.000 0.212 106 E C -0.609 176.059 176.600 0.113 0.000 0.840 106 E CA 0.281 56.715 56.400 0.057 0.000 1.143 106 E CB 1.117 30.848 29.700 0.052 0.000 1.153 106 E HN -0.057 nan 8.360 nan 0.000 0.539 107 T N 0.955 115.620 114.554 0.186 0.000 2.890 107 T HA 0.533 4.883 4.350 0.000 0.000 0.295 107 T C -0.716 174.223 174.700 0.399 0.000 0.993 107 T CA -0.474 61.779 62.100 0.256 0.000 0.979 107 T CB 1.511 70.540 68.868 0.268 0.000 0.967 107 T HN 0.176 nan 8.240 nan 0.000 0.441 108 A N 4.266 127.275 122.820 0.315 0.000 2.409 108 A HA 0.620 4.940 4.320 0.000 0.000 0.267 108 A C 0.217 177.982 177.584 0.303 0.000 1.127 108 A CA -0.112 52.150 52.037 0.375 0.000 0.795 108 A CB 0.235 19.387 19.000 0.254 0.000 1.061 108 A HN 0.773 nan 8.150 nan 0.000 0.502 109 K N 0.968 121.553 120.400 0.307 0.000 2.433 109 K HA 0.661 4.981 4.320 0.000 0.000 0.252 109 K C -0.080 176.574 176.600 0.090 0.000 1.015 109 K CA -0.599 55.708 56.287 0.033 0.000 0.860 109 K CB 2.502 34.809 32.500 -0.322 0.000 1.359 109 K HN 0.768 nan 8.250 nan 0.000 0.452 110 G N 0.790 109.563 108.800 -0.046 0.000 2.452 110 G HA2 0.684 4.644 3.960 0.000 0.000 0.324 110 G HA3 0.684 4.644 3.960 0.000 0.000 0.324 110 G C -1.481 173.334 174.900 -0.142 0.000 1.214 110 G CA -0.329 44.769 45.100 -0.004 0.000 0.947 110 G HN 0.265 nan 8.290 nan 0.000 0.478 111 F N 0.100 119.972 119.950 -0.130 0.000 2.540 111 F HA 0.362 4.889 4.527 0.000 0.000 0.317 111 F C 0.475 176.181 175.800 -0.156 0.000 1.104 111 F CA -0.798 57.144 58.000 -0.097 0.000 0.913 111 F CB 2.488 41.507 39.000 0.032 0.000 1.170 111 F HN 0.411 nan 8.300 nan 0.000 0.450 112 E N 3.093 123.282 120.200 -0.019 0.000 2.324 112 E HA 0.184 4.534 4.350 0.000 0.000 0.271 112 E C -0.740 175.741 176.600 -0.197 0.000 1.028 112 E CA -0.055 56.277 56.400 -0.113 0.000 0.890 112 E CB 0.452 30.093 29.700 -0.099 0.000 1.004 112 E HN 0.423 nan 8.360 nan 0.000 0.431 113 N N 2.204 120.670 118.700 -0.391 0.000 2.430 113 N HA 0.217 4.957 4.740 0.000 0.000 0.290 113 N C -1.336 173.777 175.510 -0.661 0.000 1.063 113 N CA -0.372 52.297 53.050 -0.635 0.000 0.883 113 N CB 2.224 40.016 38.487 -1.159 0.000 1.465 113 N HN 0.243 nan 8.380 nan 0.000 0.493 114 T N 2.236 116.251 114.554 -0.898 0.000 2.823 114 T HA 0.642 4.992 4.350 0.000 0.000 0.279 114 T C -0.771 173.169 174.700 -1.266 0.000 0.998 114 T CA -0.210 61.362 62.100 -0.880 0.000 0.994 114 T CB 0.593 68.895 68.868 -0.942 0.000 0.960 114 T HN 0.200 nan 8.240 nan 0.000 0.448 115 F N 1.487 121.334 119.950 -0.173 0.000 2.576 115 F HA 0.596 5.123 4.527 -0.000 0.000 0.313 115 F C -0.463 175.350 175.800 0.022 0.000 1.078 115 F CA -1.267 56.712 58.000 -0.035 0.000 0.921 115 F CB 1.421 40.461 39.000 0.067 0.000 1.232 115 F HN 0.200 nan 8.300 nan 0.000 0.459 116 L N 3.992 125.379 121.223 0.273 0.000 2.307 116 L HA 0.667 5.007 4.340 0.000 0.000 0.284 116 L C -0.891 176.186 176.870 0.346 0.000 1.023 116 L CA -0.600 54.398 54.840 0.263 0.000 0.810 116 L CB 1.478 43.652 42.059 0.192 0.000 1.231 116 L HN 0.473 nan 8.230 nan 0.000 0.423 117 L N 3.908 125.205 121.223 0.123 0.000 2.354 117 L HA 0.603 4.943 4.340 0.000 0.000 0.264 117 L C -2.429 173.889 176.870 -0.919 0.000 1.008 117 L CA -2.202 52.421 54.840 -0.362 0.000 0.819 117 L CB 2.459 44.398 42.059 -0.199 0.000 1.339 117 L HN 0.312 nan 8.230 nan 0.000 0.420 118 P HA -0.012 nan 4.420 nan 0.000 0.271 118 P C -1.144 175.651 177.300 -0.842 0.000 1.216 118 P CA -0.019 61.950 63.100 -1.885 0.000 0.776 118 P CB 0.255 30.404 31.700 -2.585 0.000 0.881 119 Y N 5.708 125.757 120.300 -0.419 0.000 2.496 119 Y HA 0.153 4.703 4.550 -0.000 0.000 0.334 119 Y C -1.759 174.149 175.900 0.014 0.000 1.080 119 Y CA -1.526 56.497 58.100 -0.128 0.000 1.355 119 Y CB 0.266 38.713 38.460 -0.023 0.000 1.193 119 Y HN 0.329 nan 8.280 nan 0.000 0.523 120 P HA 0.122 nan 4.420 nan 0.000 0.278 120 P C -0.583 176.734 177.300 0.028 0.000 1.238 120 P CA -0.293 62.828 63.100 0.034 0.000 0.794 120 P CB 1.575 33.234 31.700 -0.069 0.000 0.955 121 K N 0.224 120.629 120.400 0.009 0.000 2.167 121 K HA -0.003 4.317 4.320 0.000 0.000 0.203 121 K C 1.000 177.598 176.600 -0.004 0.000 1.052 121 K CA 1.036 57.330 56.287 0.012 0.000 0.956 121 K CB 0.137 32.604 32.500 -0.054 0.000 0.735 121 K HN 0.504 nan 8.250 nan 0.000 0.451 122 Q N -0.423 119.359 119.800 -0.030 0.000 2.496 122 Q HA 0.371 4.711 4.340 0.000 0.000 0.286 122 Q C -2.682 173.293 176.000 -0.041 0.000 1.103 122 Q CA -2.557 53.230 55.803 -0.027 0.000 0.813 122 Q CB 1.161 29.885 28.738 -0.024 0.000 1.444 122 Q HN -0.172 nan 8.270 nan 0.000 0.443 123 P HA 0.000 nan 4.420 nan 0.000 0.265 123 P C -0.682 176.583 177.300 -0.059 0.000 1.187 123 P CA 0.114 63.183 63.100 -0.050 0.000 0.766 123 P CB 0.443 32.122 31.700 -0.035 0.000 0.820 124 V N -0.548 119.317 119.914 -0.081 0.000 3.001 124 V HA 0.581 4.702 4.120 0.000 0.000 0.314 124 V C -0.512 175.516 176.094 -0.110 0.000 1.099 124 V CA -1.017 61.230 62.300 -0.088 0.000 0.989 124 V CB 2.240 34.014 31.823 -0.082 0.000 1.040 124 V HN 0.432 nan 8.190 nan 0.000 0.434 125 E N 1.347 121.482 120.200 -0.107 0.000 2.129 125 E HA 0.604 4.954 4.350 0.000 0.000 0.268 125 E C -1.519 175.000 176.600 -0.135 0.000 0.900 125 E CA -0.612 55.712 56.400 -0.126 0.000 0.755 125 E CB 1.907 31.553 29.700 -0.089 0.000 1.117 125 E HN 0.712 nan 8.360 nan 0.000 0.410 126 V N 4.616 124.388 119.914 -0.237 0.000 2.394 126 V HA 0.296 4.416 4.120 0.000 0.000 0.282 126 V C -0.140 175.943 176.094 -0.018 0.000 1.031 126 V CA -0.500 61.707 62.300 -0.154 0.000 0.881 126 V CB 1.360 33.020 31.823 -0.272 0.000 0.982 126 V HN 0.711 nan 8.190 nan 0.000 0.451 127 E N 3.966 124.192 120.200 0.043 0.000 2.191 127 E HA 0.602 4.952 4.350 0.000 0.000 0.263 127 E C -1.584 175.045 176.600 0.048 0.000 0.881 127 E CA -0.526 55.901 56.400 0.044 0.000 0.757 127 E CB 2.013 31.706 29.700 -0.011 0.000 1.147 127 E HN 0.496 nan 8.360 nan 0.000 0.414 128 V N 3.561 123.495 119.914 0.035 0.000 2.427 128 V HA 0.506 4.626 4.120 0.000 0.000 0.286 128 V C -0.174 175.836 176.094 -0.141 0.000 1.034 128 V CA -0.511 61.747 62.300 -0.069 0.000 0.893 128 V CB 1.663 33.342 31.823 -0.240 0.000 0.982 128 V HN 0.752 nan 8.190 nan 0.000 0.452 129 T N 5.721 120.151 114.554 -0.207 0.000 2.921 129 T HA 0.636 4.986 4.350 0.000 0.000 0.297 129 T C -0.676 173.696 174.700 -0.546 0.000 1.013 129 T CA -0.447 61.414 62.100 -0.397 0.000 0.990 129 T CB 1.413 70.021 68.868 -0.434 0.000 1.023 129 T HN 0.382 nan 8.240 nan 0.000 0.447 130 L N 3.128 123.997 121.223 -0.589 0.000 2.322 130 L HA 0.605 4.945 4.340 0.000 0.000 0.281 130 L C -1.140 175.386 176.870 -0.574 0.000 1.014 130 L CA -1.025 53.535 54.840 -0.468 0.000 0.815 130 L CB 1.071 42.959 42.059 -0.285 0.000 1.247 130 L HN 0.640 nan 8.230 nan 0.000 0.421 131 Y N 0.317 120.536 120.300 -0.136 0.000 2.446 131 Y HA 0.372 4.922 4.550 0.000 0.000 0.338 131 Y C 0.722 176.591 175.900 -0.052 0.000 1.055 131 Y CA -0.674 57.369 58.100 -0.095 0.000 1.101 131 Y CB 2.120 40.509 38.460 -0.118 0.000 1.221 131 Y HN 0.609 nan 8.280 nan 0.000 0.460 132 S N 1.516 117.287 115.700 0.118 0.000 2.624 132 S HA 0.269 4.739 4.470 0.000 0.000 0.263 132 S C -2.066 172.586 174.600 0.086 0.000 1.287 132 S CA -1.108 57.127 58.200 0.060 0.000 0.990 132 S CB 1.126 64.344 63.200 0.029 0.000 0.950 132 S HN 0.467 nan 8.310 nan 0.000 0.561 133 P HA 0.021 nan 4.420 nan 0.000 0.228 133 P C 0.646 177.988 177.300 0.070 0.000 1.151 133 P CA 0.864 63.995 63.100 0.052 0.000 0.770 133 P CB 0.011 31.693 31.700 -0.030 0.000 0.786 134 R N -0.396 120.137 120.500 0.055 0.000 2.388 134 R HA 0.195 4.535 4.340 0.000 0.000 0.247 134 R C 0.391 176.724 176.300 0.055 0.000 0.931 134 R CA -0.103 56.026 56.100 0.048 0.000 1.082 134 R CB -0.131 30.186 30.300 0.029 0.000 1.135 134 R HN 0.083 nan 8.270 nan 0.000 0.525 135 K N 0.407 120.853 120.400 0.077 0.000 3.341 135 K HA -0.217 4.103 4.320 0.000 0.000 0.305 135 K C -0.107 176.567 176.600 0.124 0.000 1.270 135 K CA 0.949 57.265 56.287 0.049 0.000 0.897 135 K CB -0.935 31.547 32.500 -0.031 0.000 1.264 135 K HN 0.180 nan 8.250 nan 0.000 0.468 136 K N 1.679 122.161 120.400 0.137 0.000 2.174 136 K HA 0.189 4.509 4.320 0.000 0.000 0.275 136 K C 0.202 176.892 176.600 0.149 0.000 1.015 136 K CA -0.180 56.181 56.287 0.123 0.000 0.933 136 K CB 0.899 33.431 32.500 0.054 0.000 1.025 136 K HN -0.007 nan 8.250 nan 0.000 0.463 140 T N 0.302 114.758 114.554 -0.164 0.000 2.909 140 T HA 0.703 5.053 4.350 0.000 0.000 0.299 140 T C -2.072 172.607 174.700 -0.036 0.000 1.073 140 T CA -0.229 61.789 62.100 -0.136 0.000 0.999 140 T CB 1.233 70.023 68.868 -0.129 0.000 1.098 140 T HN 1.482 nan 8.240 nan 0.000 0.477 141 Y N 2.597 122.801 120.300 -0.161 0.000 2.401 141 Y HA 0.589 5.139 4.550 -0.000 0.000 0.330 141 Y C -1.199 174.703 175.900 0.003 0.000 1.071 141 Y CA -0.777 57.260 58.100 -0.106 0.000 1.049 141 Y CB 1.329 39.687 38.460 -0.169 0.000 1.239 141 Y HN 0.533 nan 8.280 nan 0.000 0.437 142 K N 5.534 125.644 120.400 -0.484 0.000 2.270 142 K HA 0.459 4.779 4.320 0.000 0.000 0.255 142 K C -1.578 174.791 176.600 -0.385 0.000 0.936 142 K CA -0.924 55.186 56.287 -0.294 0.000 0.809 142 K CB 1.847 34.240 32.500 -0.177 0.000 1.131 142 K HN 0.888 nan 8.250 nan 0.000 0.427 143 H N -0.222 118.690 119.070 -0.265 0.000 2.996 143 H HA 0.501 5.057 4.556 -0.000 0.000 0.368 143 H C -1.031 174.281 175.328 -0.028 0.000 1.185 143 H CA -0.999 54.969 56.048 -0.132 0.000 1.160 143 H CB 1.064 30.849 29.762 0.039 0.000 1.820 143 H HN 0.313 nan 8.280 nan 0.000 0.547 144 I N 2.871 123.428 120.570 -0.021 0.000 2.353 144 I HA 0.304 4.474 4.170 0.000 0.000 0.293 144 I C -0.532 175.567 176.117 -0.031 0.000 0.992 144 I CA -1.115 60.144 61.300 -0.068 0.000 1.268 144 I CB 1.635 39.616 38.000 -0.031 0.000 1.387 144 I HN 0.380 nan 8.210 nan 0.000 0.478 145 V N 7.105 126.965 119.914 -0.090 0.000 2.417 145 V HA 0.435 4.555 4.120 0.000 0.000 0.291 145 V C -0.021 176.034 176.094 -0.066 0.000 1.024 145 V CA -0.722 61.544 62.300 -0.057 0.000 0.861 145 V CB 1.505 33.267 31.823 -0.102 0.000 0.985 145 V HN 0.649 nan 8.190 nan 0.000 0.436 146 R N 6.169 126.651 120.500 -0.032 0.000 2.310 146 R HA 0.343 4.683 4.340 0.000 0.000 0.324 146 R C -1.802 174.487 176.300 -0.018 0.000 0.955 146 R CA -1.734 54.351 56.100 -0.025 0.000 0.830 146 R CB 1.833 32.133 30.300 0.001 0.000 1.154 146 R HN 0.467 nan 8.270 nan 0.000 0.458 147 P HA -0.177 nan 4.420 nan 0.000 0.223 147 P C 0.050 177.444 177.300 0.157 0.000 1.144 147 P CA 1.215 64.328 63.100 0.021 0.000 0.783 147 P CB 0.290 32.016 31.700 0.043 0.000 0.771 148 D N -1.411 119.044 120.400 0.091 0.000 2.340 148 D HA -0.022 4.618 4.640 0.000 0.000 0.217 148 D C 0.262 176.604 176.300 0.070 0.000 1.081 148 D CA -0.317 53.734 54.000 0.084 0.000 0.842 148 D CB -0.974 39.859 40.800 0.054 0.000 0.934 148 D HN 0.010 nan 8.370 nan 0.000 0.511 149 D N 1.444 121.886 120.400 0.071 0.000 2.412 149 D HA -0.076 4.564 4.640 0.000 0.000 0.257 149 D C 1.732 178.071 176.300 0.066 0.000 1.217 149 D CA -0.244 53.792 54.000 0.060 0.000 0.897 149 D CB 0.454 41.289 40.800 0.058 0.000 1.132 149 D HN 0.341 nan 8.370 nan 0.000 0.493 150 I N 1.209 121.806 120.570 0.045 0.000 2.756 150 I HA -0.124 4.046 4.170 0.000 0.000 0.262 150 I C 1.270 177.402 176.117 0.027 0.000 1.225 150 I CA 0.772 62.092 61.300 0.033 0.000 1.472 150 I CB -0.138 37.872 38.000 0.017 0.000 1.094 150 I HN 0.303 nan 8.210 nan 0.000 0.454 151 L N 1.494 122.738 121.223 0.034 0.000 2.627 151 L HA 0.315 4.655 4.340 0.000 0.000 0.232 151 L C 0.588 177.496 176.870 0.062 0.000 1.150 151 L CA -0.110 54.747 54.840 0.028 0.000 0.917 151 L CB -0.192 41.884 42.059 0.027 0.000 1.104 151 L HN 0.204 nan 8.230 nan 0.000 0.445 152 I N 0.131 120.754 120.570 0.089 0.000 2.421 152 I HA -0.060 4.110 4.170 0.000 0.000 0.291 152 I C 0.675 176.882 176.117 0.151 0.000 1.089 152 I CA -0.005 61.377 61.300 0.136 0.000 1.354 152 I CB 0.131 38.243 38.000 0.187 0.000 1.413 152 I HN 0.128 nan 8.210 nan 0.000 0.513 153 H N 7.517 126.620 119.070 0.056 0.000 3.082 153 H HA 0.114 4.670 4.556 0.000 0.000 0.275 153 H C -0.109 175.247 175.328 0.046 0.000 1.032 153 H CA -0.304 55.769 56.048 0.042 0.000 1.477 153 H CB 0.351 30.130 29.762 0.028 0.000 1.520 153 H HN 0.451 nan 8.280 nan 0.000 0.521 154 K N 5.470 126.015 120.400 0.243 0.000 2.339 154 K HA 0.225 4.545 4.320 0.000 0.000 0.286 154 K C -0.018 176.710 176.600 0.213 0.000 1.050 154 K CA 0.001 56.389 56.287 0.167 0.000 0.956 154 K CB 0.940 33.487 32.500 0.078 0.000 0.990 154 K HN 0.640 nan 8.250 nan 0.000 0.475 155 R N -0.056 120.519 120.500 0.125 0.000 2.888 155 R HA 0.359 4.699 4.340 0.000 0.000 0.264 155 R C 0.159 176.500 176.300 0.068 0.000 1.045 155 R CA -0.538 55.614 56.100 0.088 0.000 0.962 155 R CB 1.787 32.107 30.300 0.033 0.000 1.210 155 R HN 0.813 nan 8.270 nan 0.000 0.479 156 G N 0.003 108.840 108.800 0.062 0.000 2.198 156 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 156 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 156 G C 0.447 175.373 174.900 0.043 0.000 1.025 156 G CA 0.691 45.824 45.100 0.056 0.000 0.769 156 G HN 0.462 nan 8.290 nan 0.000 0.507 157 V N -3.234 116.702 119.914 0.036 0.000 3.570 157 V HA 0.643 4.763 4.120 0.000 0.000 0.257 157 V C 0.952 177.033 176.094 -0.020 0.000 1.272 157 V CA 1.306 63.614 62.300 0.013 0.000 1.079 157 V CB 0.393 32.224 31.823 0.013 0.000 0.829 157 V HN 1.538 nan 8.190 nan 0.000 0.454 158 S N -1.130 114.550 115.700 -0.033 0.000 2.588 158 S HA 0.552 5.022 4.470 0.000 0.000 0.275 158 S C -0.162 174.378 174.600 -0.101 0.000 1.130 158 S CA -0.122 57.976 58.200 -0.169 0.000 0.855 158 S CB 1.165 64.202 63.200 -0.271 0.000 1.116 158 S HN 0.503 nan 8.310 nan 0.000 0.472 159 H N 0.030 119.121 119.070 0.035 0.000 2.626 159 H HA -0.123 4.433 4.556 -0.000 0.000 0.317 159 H C -0.291 175.060 175.328 0.038 0.000 1.140 159 H CA 0.960 57.027 56.048 0.032 0.000 1.134 159 H CB -1.910 27.865 29.762 0.022 0.000 1.486 159 H HN 0.631 nan 8.280 nan 0.000 0.417 160 I N 1.670 122.305 120.570 0.109 0.000 2.668 160 I HA -0.068 4.102 4.170 0.000 0.000 0.285 160 I C 1.110 177.311 176.117 0.140 0.000 1.168 160 I CA 0.474 61.841 61.300 0.111 0.000 1.424 160 I CB 0.500 38.571 38.000 0.120 0.000 1.377 160 I HN 0.094 nan 8.210 nan 0.000 0.560 161 T N 8.157 122.774 114.554 0.105 0.000 2.849 161 T HA 0.024 4.374 4.350 0.000 0.000 0.289 161 T C -2.141 172.685 174.700 0.209 0.000 1.010 161 T CA -0.618 61.539 62.100 0.095 0.000 1.161 161 T CB -0.317 68.559 68.868 0.013 0.000 0.989 161 T HN 0.378 nan 8.240 nan 0.000 0.523 162 P HA 0.052 nan 4.420 nan 0.000 0.264 162 P C -0.160 177.259 177.300 0.198 0.000 1.183 162 P CA 0.243 63.411 63.100 0.113 0.000 0.763 162 P CB 0.292 32.039 31.700 0.079 0.000 0.807 163 H N 1.429 120.566 119.070 0.112 0.000 2.990 163 H HA 0.680 5.236 4.556 -0.000 0.000 0.343 163 H C -1.167 174.196 175.328 0.058 0.000 1.270 163 H CA -1.188 54.933 56.048 0.123 0.000 1.118 163 H CB 1.864 31.630 29.762 0.006 0.000 1.861 163 H HN 0.341 nan 8.280 nan 0.000 0.544 164 R N 1.410 121.959 120.500 0.082 0.000 2.564 164 R HA 0.326 4.666 4.340 0.000 0.000 0.284 164 R C -1.416 174.836 176.300 -0.079 0.000 1.031 164 R CA -0.553 55.488 56.100 -0.099 0.000 0.904 164 R CB 2.024 32.059 30.300 -0.443 0.000 1.199 164 R HN 0.519 nan 8.270 nan 0.000 0.443 168 Q N 2.444 122.291 119.800 0.079 0.000 2.891 168 Q HA 0.437 4.777 4.340 0.000 0.000 0.242 168 Q C -0.375 175.611 176.000 -0.024 0.000 0.959 168 Q CA -0.049 55.761 55.803 0.013 0.000 0.707 168 Q CB 1.441 30.091 28.738 -0.147 0.000 1.283 168 Q HN 0.822 nan 8.270 nan 0.000 0.480 169 S N 0.682 116.385 115.700 0.005 0.000 2.461 169 S HA 0.267 4.737 4.470 0.000 0.000 0.228 169 S C 0.605 175.197 174.600 -0.015 0.000 1.005 169 S CA 0.762 58.960 58.200 -0.003 0.000 0.942 169 S CB 0.483 63.697 63.200 0.024 0.000 0.776 169 S HN 0.755 nan 8.310 nan 0.000 0.514 170 G N 1.353 110.137 108.800 -0.026 0.000 2.348 170 G HA2 0.352 4.312 3.960 0.000 0.000 0.296 170 G HA3 0.352 4.312 3.960 0.000 0.000 0.296 170 G C -1.554 173.314 174.900 -0.054 0.000 1.258 170 G CA -0.819 44.258 45.100 -0.038 0.000 0.868 170 G HN 0.300 nan 8.290 nan 0.000 0.488 171 N N -0.306 118.365 118.700 -0.048 0.000 2.317 171 N HA 0.207 4.947 4.740 0.000 0.000 0.245 171 N C 1.182 176.664 175.510 -0.047 0.000 1.294 171 N CA 0.369 53.387 53.050 -0.054 0.000 0.924 171 N CB 0.541 39.001 38.487 -0.045 0.000 1.186 171 N HN 0.839 nan 8.380 nan 0.000 0.495 172 E N -0.480 119.688 120.200 -0.055 0.000 2.268 172 E HA -0.178 4.172 4.350 0.000 0.000 0.195 172 E C 0.809 177.336 176.600 -0.121 0.000 0.995 172 E CA 0.868 57.222 56.400 -0.077 0.000 0.836 172 E CB -0.195 29.451 29.700 -0.090 0.000 0.763 172 E HN 0.602 nan 8.360 nan 0.000 0.491 173 K N 0.621 120.958 120.400 -0.104 0.000 2.062 173 K HA -0.062 4.258 4.320 0.000 0.000 0.205 173 K C 1.445 178.004 176.600 -0.068 0.000 1.051 173 K CA 1.415 57.631 56.287 -0.119 0.000 0.941 173 K CB 0.130 32.567 32.500 -0.104 0.000 0.719 173 K HN 0.111 nan 8.250 nan 0.000 0.440 174 D N -0.302 120.076 120.400 -0.037 0.000 2.333 174 D HA 0.012 4.652 4.640 0.000 0.000 0.208 174 D C 0.442 176.736 176.300 -0.010 0.000 0.984 174 D CA 0.454 54.450 54.000 -0.006 0.000 0.873 174 D CB 0.134 40.934 40.800 -0.001 0.000 0.935 174 D HN 0.108 nan 8.370 nan 0.000 0.521 175 C N 0.439 119.723 119.300 -0.027 0.000 2.719 175 C HA 0.521 4.981 4.460 0.000 0.000 0.327 175 C C 0.386 175.344 174.990 -0.053 0.000 1.238 175 C CA -1.040 57.957 59.018 -0.036 0.000 1.727 175 C CB 1.704 29.445 27.740 0.002 0.000 2.256 175 C HN 0.063 nan 8.230 nan 0.000 0.489 176 I N 2.511 123.005 120.570 -0.127 0.000 2.379 176 I HA 0.115 4.285 4.170 0.000 0.000 0.290 176 I C -0.187 175.992 176.117 0.103 0.000 1.063 176 I CA 0.712 61.970 61.300 -0.070 0.000 1.351 176 I CB 0.163 37.990 38.000 -0.288 0.000 1.410 176 I HN 0.568 nan 8.210 nan 0.000 0.505 177 D N 7.326 127.796 120.400 0.117 0.000 2.313 177 D HA 0.247 4.887 4.640 0.000 0.000 0.239 177 D C -0.493 175.964 176.300 0.260 0.000 1.142 177 D CA -0.089 54.013 54.000 0.170 0.000 0.847 177 D CB 2.191 43.036 40.800 0.075 0.000 1.082 177 D HN 0.108 nan 8.370 nan 0.000 0.480 178 V N 1.736 121.830 119.914 0.300 0.000 2.417 178 V HA 0.543 4.663 4.120 0.000 0.000 0.291 178 V C 0.250 176.449 176.094 0.175 0.000 1.024 178 V CA -0.834 61.644 62.300 0.297 0.000 0.861 178 V CB 1.547 33.531 31.823 0.268 0.000 0.985 178 V HN 0.615 nan 8.190 nan 0.000 0.436 179 A N 6.172 129.083 122.820 0.153 0.000 2.304 179 A HA 0.860 5.180 4.320 0.000 0.000 0.323 179 A C -0.587 177.020 177.584 0.037 0.000 1.195 179 A CA -0.510 51.555 52.037 0.046 0.000 0.826 179 A CB 0.525 19.504 19.000 -0.035 0.000 1.184 179 A HN 0.795 nan 8.150 nan 0.000 0.496 180 I N 2.837 123.430 120.570 0.039 0.000 2.339 180 I HA 0.308 4.478 4.170 0.000 0.000 0.290 180 I C -0.786 175.433 176.117 0.169 0.000 0.994 180 I CA -0.531 60.825 61.300 0.093 0.000 1.191 180 I CB 1.442 39.478 38.000 0.061 0.000 1.343 180 I HN 0.519 nan 8.210 nan 0.000 0.458 181 L N 6.449 127.718 121.223 0.077 0.000 2.329 181 L HA 0.706 5.046 4.340 0.000 0.000 0.279 181 L C 0.054 176.780 176.870 -0.239 0.000 1.014 181 L CA -0.273 54.503 54.840 -0.106 0.000 0.814 181 L CB 1.676 43.621 42.059 -0.190 0.000 1.257 181 L HN 0.660 nan 8.230 nan 0.000 0.424 182 A N 3.395 125.736 122.820 -0.798 0.000 2.354 182 A HA 0.548 4.868 4.320 0.000 0.000 0.281 182 A C -0.431 176.966 177.584 -0.313 0.000 1.174 182 A CA -0.194 51.241 52.037 -1.003 0.000 0.828 182 A CB -0.003 17.936 19.000 -1.768 0.000 1.099 182 A HN 0.656 nan 8.150 nan 0.000 0.516 183 E N 2.040 122.236 120.200 -0.006 0.000 2.218 183 E HA 0.515 4.865 4.350 0.000 0.000 0.263 183 E C 0.519 177.058 176.600 -0.102 0.000 0.879 183 E CA 0.229 56.578 56.400 -0.085 0.000 0.762 183 E CB 0.994 30.610 29.700 -0.139 0.000 1.166 183 E HN 1.579 nan 8.360 nan 0.000 0.415 184 G N 3.312 112.027 108.800 -0.141 0.000 2.143 184 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 184 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 184 G C -0.642 174.108 174.900 -0.251 0.000 0.991 184 G CA 0.414 45.395 45.100 -0.198 0.000 0.689 184 G HN 0.389 nan 8.290 nan 0.000 0.522 185 Y N 1.509 121.722 120.300 -0.145 0.000 2.331 185 Y HA 0.552 5.102 4.550 -0.000 0.000 0.338 185 Y C 1.288 177.114 175.900 -0.124 0.000 0.976 185 Y CA -0.139 57.889 58.100 -0.119 0.000 1.137 185 Y CB 1.295 39.657 38.460 -0.163 0.000 1.172 185 Y HN 0.299 nan 8.280 nan 0.000 0.478 186 T N -1.412 113.174 114.554 0.053 0.000 2.788 186 T HA 0.092 4.442 4.350 0.000 0.000 0.287 186 T C 1.120 175.829 174.700 0.016 0.000 1.007 186 T CA -0.693 61.413 62.100 0.011 0.000 1.005 186 T CB 0.901 69.771 68.868 0.004 0.000 1.012 186 T HN 0.636 nan 8.240 nan 0.000 0.530 187 E N 0.902 121.099 120.200 -0.005 0.000 2.160 187 E HA -0.159 4.191 4.350 0.000 0.000 0.195 187 E C 2.575 179.186 176.600 0.018 0.000 0.991 187 E CA 1.932 58.330 56.400 -0.003 0.000 0.810 187 E CB -0.646 29.051 29.700 -0.005 0.000 0.742 187 E HN 0.879 nan 8.360 nan 0.000 0.466 188 K N 1.667 122.081 120.400 0.024 0.000 2.362 188 K HA -0.095 4.225 4.320 0.000 0.000 0.200 188 K C 1.119 177.750 176.600 0.053 0.000 1.046 188 K CA 1.044 57.351 56.287 0.032 0.000 0.952 188 K CB -0.275 32.239 32.500 0.023 0.000 0.753 188 K HN 0.271 nan 8.250 nan 0.000 0.466 192 V N 1.864 121.836 119.914 0.096 0.000 2.307 192 V HA -0.177 3.943 4.120 0.000 0.000 0.245 192 V C 2.296 178.440 176.094 0.083 0.000 1.045 192 V CA 1.809 64.186 62.300 0.128 0.000 1.024 192 V CB -0.590 31.365 31.823 0.221 0.000 0.651 192 V HN 0.173 nan 8.190 nan 0.000 0.449 193 F N 0.494 120.296 119.950 -0.247 0.000 2.095 193 F HA -0.239 4.288 4.527 0.000 0.000 0.298 193 F C 2.269 177.827 175.800 -0.403 0.000 1.104 193 F CA 1.706 59.269 58.000 -0.728 0.000 1.232 193 F CB -0.632 37.558 39.000 -1.350 0.000 0.987 193 F HN 0.176 nan 8.300 nan 0.000 0.475 194 Y N 0.624 120.647 120.300 -0.461 0.000 2.274 194 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 194 Y C 2.780 178.483 175.900 -0.328 0.000 1.145 194 Y CA 1.681 59.508 58.100 -0.456 0.000 1.203 194 Y CB -1.176 37.169 38.460 -0.191 0.000 0.984 194 Y HN 0.286 nan 8.280 nan 0.000 0.533 195 Q N 0.064 119.825 119.800 -0.065 0.000 2.119 195 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 195 Q C 1.244 177.184 176.000 -0.101 0.000 0.972 195 Q CA 1.577 57.350 55.803 -0.049 0.000 0.847 195 Q CB 0.061 28.796 28.738 -0.006 0.000 0.903 195 Q HN 0.428 nan 8.270 nan 0.000 0.433 196 D N -0.010 120.283 120.400 -0.178 0.000 2.149 196 D HA -0.094 4.546 4.640 0.000 0.000 0.201 196 D C 1.644 177.787 176.300 -0.262 0.000 0.972 196 D CA 1.163 55.028 54.000 -0.225 0.000 0.835 196 D CB -0.137 40.550 40.800 -0.188 0.000 0.966 196 D HN 0.328 nan 8.370 nan 0.000 0.476 197 A N 0.837 123.394 122.820 -0.437 0.000 1.933 197 A HA -0.223 4.097 4.320 0.000 0.000 0.218 197 A C 2.140 179.646 177.584 -0.130 0.000 1.175 197 A CA 1.557 53.390 52.037 -0.341 0.000 0.628 197 A CB -0.644 18.028 19.000 -0.547 0.000 0.814 197 A HN 0.209 nan 8.150 nan 0.000 0.444 198 Q N -0.626 119.111 119.800 -0.104 0.000 2.084 198 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 198 Q C 2.341 178.352 176.000 0.018 0.000 0.978 198 Q CA 1.622 57.407 55.803 -0.030 0.000 0.844 198 Q CB -0.134 28.587 28.738 -0.028 0.000 0.898 198 Q HN 0.681 nan 8.270 nan 0.000 0.426 199 R N -0.604 119.913 120.500 0.029 0.000 2.096 199 R HA -0.108 4.232 4.340 0.000 0.000 0.235 199 R C 2.002 178.432 176.300 0.217 0.000 1.127 199 R CA 1.816 57.988 56.100 0.120 0.000 0.968 199 R CB -0.153 30.218 30.300 0.119 0.000 0.861 199 R HN 0.263 nan 8.270 nan 0.000 0.440 200 T N 0.039 114.728 114.554 0.224 0.000 2.652 200 T HA -0.236 4.114 4.350 0.000 0.000 0.267 200 T C 1.949 176.637 174.700 -0.020 0.000 1.039 200 T CA 1.445 63.646 62.100 0.170 0.000 1.153 200 T CB -0.658 68.289 68.868 0.132 0.000 0.863 200 T HN 0.425 nan 8.240 nan 0.000 0.428 201 C N 1.497 120.803 119.300 0.009 0.000 2.413 201 C HA -0.080 4.380 4.460 0.000 0.000 0.276 201 C C 2.741 177.818 174.990 0.145 0.000 1.236 201 C CA 1.036 60.100 59.018 0.078 0.000 1.735 201 C CB -1.175 26.636 27.740 0.119 0.000 2.031 201 C HN 0.602 nan 8.230 nan 0.000 0.474 202 E N -0.176 120.087 120.200 0.105 0.000 2.085 202 E HA -0.197 4.153 4.350 0.000 0.000 0.194 202 E C 2.393 179.037 176.600 0.073 0.000 0.994 202 E CA 1.588 58.048 56.400 0.100 0.000 0.801 202 E CB -0.222 29.523 29.700 0.076 0.000 0.743 202 E HN 0.673 nan 8.360 nan 0.000 0.453 203 S N 0.347 116.076 115.700 0.048 0.000 2.345 203 S HA -0.147 4.323 4.470 0.000 0.000 0.220 203 S C 1.977 176.606 174.600 0.048 0.000 1.031 203 S CA 0.900 59.133 58.200 0.055 0.000 0.996 203 S CB -0.244 62.966 63.200 0.016 0.000 0.882 203 S HN 0.200 nan 8.310 nan 0.000 0.445 204 L N 0.773 121.867 121.223 -0.215 0.000 2.013 204 L HA 0.030 4.370 4.340 0.000 0.000 0.212 204 L C 1.524 178.087 176.870 -0.511 0.000 1.073 204 L CA 1.994 56.491 54.840 -0.573 0.000 0.753 204 L CB -0.924 40.439 42.059 -1.161 0.000 0.890 204 L HN 0.393 nan 8.230 nan 0.000 0.432 205 F N -0.716 119.204 119.950 -0.050 0.000 2.769 205 F HA 0.082 4.609 4.527 -0.000 0.000 0.304 205 F C 2.321 178.152 175.800 0.052 0.000 1.158 205 F CA 0.608 58.621 58.000 0.022 0.000 1.398 205 F CB -0.945 38.043 39.000 -0.021 0.000 1.094 205 F HN 0.290 nan 8.300 nan 0.000 0.553 206 S N -1.911 113.845 115.700 0.093 0.000 2.548 206 S HA 0.078 4.548 4.470 0.000 0.000 0.215 206 S C 0.060 174.548 174.600 -0.187 0.000 0.976 206 S CA -0.091 58.067 58.200 -0.069 0.000 0.908 206 S CB -0.563 62.521 63.200 -0.194 0.000 0.781 206 S HN 0.205 nan 8.310 nan 0.000 0.519 207 Y N 2.079 122.462 120.300 0.138 0.000 2.360 207 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 207 Y C 0.398 176.481 175.900 0.304 0.000 1.039 207 Y CA -1.182 57.061 58.100 0.239 0.000 1.109 207 Y CB 0.840 39.520 38.460 0.366 0.000 1.201 207 Y HN 0.049 nan 8.280 nan 0.000 0.458 208 E N 4.870 125.295 120.200 0.375 0.000 2.354 208 E HA 0.114 4.464 4.350 0.000 0.000 0.269 208 E C -1.847 174.875 176.600 0.203 0.000 1.036 208 E CA -1.836 54.715 56.400 0.251 0.000 0.876 208 E CB 1.044 30.847 29.700 0.171 0.000 1.009 208 E HN 0.398 nan 8.360 nan 0.000 0.416 209 P HA 0.047 nan 4.420 nan 0.000 0.255 209 P C 0.918 178.250 177.300 0.053 0.000 1.248 209 P CA 0.251 63.348 63.100 -0.006 0.000 0.807 209 P CB 0.102 31.756 31.700 -0.077 0.000 1.150 210 F N 1.470 121.528 119.950 0.181 0.000 2.126 210 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 210 F C 2.908 178.920 175.800 0.354 0.000 1.096 210 F CA 1.519 59.617 58.000 0.163 0.000 1.255 210 F CB -1.103 37.775 39.000 -0.204 0.000 0.997 210 F HN -0.105 nan 8.300 nan 0.000 0.479 211 R N 1.044 121.815 120.500 0.451 0.000 2.094 211 R HA -0.152 4.188 4.340 0.000 0.000 0.239 211 R C 1.373 177.828 176.300 0.259 0.000 1.137 211 R CA 1.550 57.858 56.100 0.348 0.000 0.943 211 R CB -0.449 29.986 30.300 0.225 0.000 0.850 211 R HN 0.407 nan 8.270 nan 0.000 0.433 215 S N 1.041 116.804 115.700 0.105 0.000 2.547 215 S HA 0.006 4.476 4.470 0.000 0.000 0.235 215 S C 1.170 175.833 174.600 0.105 0.000 0.980 215 S CA 0.490 58.734 58.200 0.073 0.000 0.941 215 S CB 0.004 63.235 63.200 0.052 0.000 0.763 215 S HN 0.175 nan 8.310 nan 0.000 0.532 216 K N 0.379 120.886 120.400 0.179 0.000 2.404 216 K HA 0.331 4.651 4.320 0.000 0.000 0.194 216 K C -0.750 175.772 176.600 -0.130 0.000 1.023 216 K CA 0.066 56.368 56.287 0.026 0.000 1.094 216 K CB -0.083 32.406 32.500 -0.019 0.000 0.841 216 K HN 0.451 nan 8.250 nan 0.000 0.523 217 F N 0.573 120.598 119.950 0.125 0.000 2.546 217 F HA 0.351 4.878 4.527 0.000 0.000 0.320 217 F C 0.288 176.147 175.800 0.098 0.000 1.076 217 F CA -1.133 56.963 58.000 0.160 0.000 0.928 217 F CB 1.342 40.533 39.000 0.318 0.000 1.189 217 F HN -0.228 nan 8.300 nan 0.000 0.465 218 N N 2.716 121.614 118.700 0.330 0.000 2.342 218 N HA 0.519 5.259 4.740 0.000 0.000 0.293 218 N C -1.389 174.317 175.510 0.326 0.000 1.026 218 N CA -0.389 52.836 53.050 0.292 0.000 0.857 218 N CB 2.243 40.891 38.487 0.268 0.000 1.256 218 N HN 0.306 nan 8.380 nan 0.000 0.484 219 I N 1.896 122.638 120.570 0.287 0.000 2.439 219 I HA 0.315 4.485 4.170 0.000 0.000 0.285 219 I C -0.323 175.835 176.117 0.068 0.000 1.021 219 I CA -0.803 60.605 61.300 0.180 0.000 1.091 219 I CB 1.461 39.556 38.000 0.158 0.000 1.242 219 I HN 0.073 nan 8.210 nan 0.000 0.439 220 V N 6.134 126.006 119.914 -0.070 0.000 2.495 220 V HA 0.811 4.931 4.120 0.000 0.000 0.298 220 V C -0.008 176.027 176.094 -0.098 0.000 1.031 220 V CA -0.375 61.731 62.300 -0.323 0.000 0.871 220 V CB 1.840 33.247 31.823 -0.694 0.000 0.988 220 V HN 0.850 nan 8.190 nan 0.000 0.432 221 A N 6.345 129.161 122.820 -0.006 0.000 2.260 221 A HA 0.730 5.050 4.320 0.000 0.000 0.308 221 A C -0.682 177.104 177.584 0.336 0.000 1.254 221 A CA -0.406 51.734 52.037 0.172 0.000 0.874 221 A CB 0.983 20.080 19.000 0.161 0.000 1.153 221 A HN 0.968 nan 8.150 nan 0.000 0.527 222 V N 2.861 122.947 119.914 0.287 0.000 2.313 222 V HA 0.442 4.562 4.120 0.000 0.000 0.278 222 V C 0.813 176.845 176.094 -0.103 0.000 1.017 222 V CA -0.143 62.226 62.300 0.114 0.000 0.823 222 V CB 1.089 32.884 31.823 -0.047 0.000 1.010 222 V HN 1.041 nan 8.190 nan 0.000 0.443 223 A N 3.998 126.765 122.820 -0.088 0.000 3.048 223 A HA 0.364 4.684 4.320 0.000 0.000 0.264 223 A C 0.977 178.374 177.584 -0.311 0.000 1.796 223 A CA -0.208 51.602 52.037 -0.378 0.000 1.445 223 A CB -0.660 18.224 19.000 -0.193 0.000 1.074 223 A HN 0.918 nan 8.150 nan 0.000 0.621 224 S N 2.344 117.815 115.700 -0.380 0.000 2.443 224 S HA 0.378 4.848 4.470 0.000 0.000 0.284 224 S C -2.285 172.161 174.600 -0.257 0.000 1.206 224 S CA -1.169 56.871 58.200 -0.267 0.000 1.074 224 S CB 0.168 63.207 63.200 -0.268 0.000 0.963 224 S HN 0.528 nan 8.310 nan 0.000 0.501 225 P HA 0.274 nan 4.420 nan 0.000 0.275 225 P C -0.625 176.600 177.300 -0.125 0.000 1.228 225 P CA -0.418 62.602 63.100 -0.133 0.000 0.786 225 P CB 0.881 32.529 31.700 -0.087 0.000 0.927 226 S N 0.884 116.524 115.700 -0.100 0.000 2.501 226 S HA 0.284 4.754 4.470 0.000 0.000 0.301 226 S C 1.372 175.934 174.600 -0.063 0.000 1.096 226 S CA -0.360 57.781 58.200 -0.098 0.000 1.063 226 S CB 1.122 64.263 63.200 -0.099 0.000 1.042 226 S HN 0.404 nan 8.310 nan 0.000 0.494 227 T N 1.967 116.488 114.554 -0.056 0.000 2.737 227 T HA -0.032 4.318 4.350 0.000 0.000 0.265 227 T C 0.216 174.901 174.700 -0.025 0.000 1.038 227 T CA 1.244 63.325 62.100 -0.032 0.000 1.144 227 T CB -0.108 68.748 68.868 -0.020 0.000 0.866 227 T HN 0.525 nan 8.240 nan 0.000 0.434 228 D N 0.791 121.174 120.400 -0.028 0.000 2.228 228 D HA 0.382 5.022 4.640 0.000 0.000 0.247 228 D C -0.552 175.723 176.300 -0.043 0.000 0.995 228 D CA -0.183 53.803 54.000 -0.023 0.000 0.903 228 D CB 1.679 42.474 40.800 -0.007 0.000 1.205 228 D HN 0.031 nan 8.370 nan 0.000 0.459 229 S N 0.302 115.977 115.700 -0.041 0.000 2.523 229 S HA 0.564 5.034 4.470 0.000 0.000 0.275 229 S C 0.386 174.942 174.600 -0.073 0.000 1.281 229 S CA 0.616 58.777 58.200 -0.064 0.000 1.050 229 S CB 0.066 63.239 63.200 -0.046 0.000 0.937 229 S HN 0.707 nan 8.310 nan 0.000 0.492 230 G N 2.155 110.884 108.800 -0.119 0.000 2.582 230 G HA2 -0.023 3.937 3.960 0.000 0.000 0.222 230 G HA3 -0.023 3.937 3.960 0.000 0.000 0.222 230 G C -0.540 174.315 174.900 -0.075 0.000 1.311 230 G CA -0.361 44.683 45.100 -0.094 0.000 0.915 230 G HN 1.920 nan 8.290 nan 0.000 0.528 231 V N -3.447 116.454 119.914 -0.022 0.000 3.102 231 V HA 0.919 5.039 4.120 0.000 0.000 0.312 231 V C 0.558 176.669 176.094 0.029 0.000 1.135 231 V CA -0.039 62.256 62.300 -0.009 0.000 1.022 231 V CB 1.532 33.334 31.823 -0.035 0.000 1.056 231 V HN 1.675 nan 8.190 nan 0.000 0.436 232 S N 1.102 116.807 115.700 0.009 0.000 2.549 232 S HA 0.481 4.951 4.470 0.000 0.000 0.283 232 S C -0.127 174.426 174.600 -0.079 0.000 1.320 232 S CA -0.282 57.872 58.200 -0.078 0.000 1.058 232 S CB 0.950 64.100 63.200 -0.083 0.000 0.882 232 S HN 0.863 nan 8.310 nan 0.000 0.498 233 V N 6.608 126.384 119.914 -0.229 0.000 2.320 233 V HA 0.205 4.325 4.120 0.000 0.000 0.268 233 V C -1.933 173.908 176.094 -0.422 0.000 1.021 233 V CA -1.415 60.776 62.300 -0.182 0.000 0.813 233 V CB 0.931 32.670 31.823 -0.140 0.000 1.054 233 V HN 0.589 nan 8.190 nan 0.000 0.444 234 P HA -0.207 nan 4.420 nan 0.000 0.216 234 P C 1.745 178.927 177.300 -0.198 0.000 1.153 234 P CA 1.421 64.118 63.100 -0.672 0.000 0.858 234 P CB 0.093 31.520 31.700 -0.455 0.000 0.789 235 R N 0.420 120.866 120.500 -0.090 0.000 2.193 235 R HA -0.075 4.265 4.340 0.000 0.000 0.229 235 R C 1.385 177.674 176.300 -0.018 0.000 1.110 235 R CA 1.471 57.570 56.100 -0.002 0.000 0.988 235 R CB -0.962 29.354 30.300 0.026 0.000 0.871 235 R HN 0.221 nan 8.270 nan 0.000 0.458 236 E N 0.573 120.729 120.200 -0.073 0.000 2.474 236 E HA 0.051 4.401 4.350 0.000 0.000 0.195 236 E C -0.306 176.270 176.600 -0.040 0.000 1.039 236 E CA -0.318 56.049 56.400 -0.056 0.000 0.881 236 E CB 0.205 29.856 29.700 -0.081 0.000 0.970 236 E HN 0.285 nan 8.360 nan 0.000 0.486 237 N N 1.940 120.613 118.700 -0.045 0.000 2.740 237 N HA -0.156 4.584 4.740 0.000 0.000 0.248 237 N C -1.010 174.509 175.510 0.015 0.000 1.062 237 N CA 0.621 53.701 53.050 0.050 0.000 0.704 237 N CB -0.528 38.035 38.487 0.127 0.000 0.968 237 N HN 0.215 nan 8.380 nan 0.000 0.547 238 Q N 0.128 119.818 119.800 -0.184 0.000 2.563 238 Q HA 0.185 4.525 4.340 0.000 0.000 0.232 238 Q C -0.646 175.229 176.000 -0.208 0.000 1.106 238 Q CA -0.050 55.682 55.803 -0.119 0.000 0.913 238 Q CB -0.109 28.567 28.738 -0.104 0.000 1.175 238 Q HN 0.232 nan 8.270 nan 0.000 0.540 239 W N 2.626 123.935 121.300 0.016 0.000 2.314 239 W HA 0.368 5.028 4.660 0.000 0.000 0.310 239 W C 0.410 176.936 176.519 0.011 0.000 1.075 239 W CA -0.507 56.846 57.345 0.013 0.000 1.253 239 W CB 1.172 30.631 29.460 -0.002 0.000 1.238 239 W HN 0.079 nan 8.180 nan 0.000 0.440 240 K N 1.995 122.523 120.400 0.212 0.000 2.156 240 K HA 0.385 4.705 4.320 0.000 0.000 0.250 240 K C -0.426 176.249 176.600 0.125 0.000 0.955 240 K CA -1.017 55.342 56.287 0.120 0.000 0.855 240 K CB 1.621 34.149 32.500 0.047 0.000 1.101 240 K HN 0.342 nan 8.250 nan 0.000 0.434 241 Q N 1.749 121.593 119.800 0.074 0.000 2.390 241 Q HA 0.176 4.516 4.340 0.000 0.000 0.249 241 Q C -0.609 175.380 176.000 -0.019 0.000 0.996 241 Q CA -0.390 55.449 55.803 0.060 0.000 0.899 241 Q CB 1.228 29.995 28.738 0.049 0.000 1.216 241 Q HN 0.634 nan 8.270 nan 0.000 0.465 242 T N -2.219 112.280 114.554 -0.092 0.000 2.901 242 T HA 0.607 4.957 4.350 0.000 0.000 0.293 242 T C 0.946 175.400 174.700 -0.409 0.000 1.084 242 T CA -0.326 61.657 62.100 -0.196 0.000 1.008 242 T CB 1.535 70.308 68.868 -0.159 0.000 1.170 242 T HN 0.389 nan 8.240 nan 0.000 0.509 243 A N 0.861 123.482 122.820 -0.330 0.000 1.917 243 A HA -0.011 4.309 4.320 0.000 0.000 0.219 243 A C 1.969 179.258 177.584 -0.492 0.000 1.182 243 A CA 2.446 54.273 52.037 -0.350 0.000 0.633 243 A CB -1.136 17.708 19.000 -0.261 0.000 0.819 243 A HN 1.671 nan 8.150 nan 0.000 0.448 244 V N -6.274 113.361 119.914 -0.466 0.000 3.253 244 V HA 0.300 4.420 4.120 0.000 0.000 0.320 244 V C 0.357 176.318 176.094 -0.222 0.000 1.442 244 V CA 0.284 62.376 62.300 -0.346 0.000 1.097 244 V CB -1.404 30.260 31.823 -0.265 0.000 1.008 244 V HN 0.653 nan 8.190 nan 0.000 0.463 245 H N 0.566 119.591 119.070 -0.074 0.000 2.713 245 H HA -0.151 4.404 4.556 0.000 0.000 0.311 245 H C 0.869 176.199 175.328 0.003 0.000 1.175 245 H CA 0.872 56.913 56.048 -0.013 0.000 1.143 245 H CB -1.840 27.924 29.762 0.002 0.000 1.434 245 H HN 0.910 nan 8.280 nan 0.000 0.418 246 S N 0.815 116.492 115.700 -0.039 0.000 2.600 246 S HA 0.416 4.886 4.470 0.000 0.000 0.265 246 S C 0.268 174.823 174.600 -0.075 0.000 1.325 246 S CA 0.173 58.287 58.200 -0.143 0.000 1.002 246 S CB 1.766 64.811 63.200 -0.259 0.000 0.921 246 S HN 0.734 nan 8.310 nan 0.000 0.554 247 H N -1.654 117.288 119.070 -0.215 0.000 3.064 247 H HA 0.653 5.209 4.556 0.000 0.000 0.352 247 H C -1.360 173.780 175.328 -0.314 0.000 1.260 247 H CA -1.074 54.843 56.048 -0.218 0.000 1.160 247 H CB -0.144 29.519 29.762 -0.164 0.000 1.879 247 H HN 0.446 nan 8.280 nan 0.000 0.544 248 F N 0.797 120.690 119.950 -0.095 0.000 2.234 248 F HA 0.181 4.708 4.527 0.000 0.000 0.292 248 F C 0.815 176.626 175.800 0.018 0.000 1.187 248 F CA 0.639 58.588 58.000 -0.085 0.000 1.128 248 F CB 0.281 39.239 39.000 -0.070 0.000 1.507 248 F HN 0.828 nan 8.300 nan 0.000 0.512 249 D N -0.688 119.859 120.400 0.245 0.000 2.945 249 D HA -0.167 4.473 4.640 0.000 0.000 0.225 249 D C -0.287 176.062 176.300 0.080 0.000 1.158 249 D CA 0.758 54.849 54.000 0.151 0.000 0.805 249 D CB -2.125 38.724 40.800 0.081 0.000 1.098 249 D HN 0.363 nan 8.370 nan 0.000 0.426 250 T N 0.545 115.104 114.554 0.008 0.000 2.867 250 T HA 0.121 4.471 4.350 0.000 0.000 0.297 250 T C 0.931 175.603 174.700 -0.046 0.000 0.989 250 T CA -0.038 61.940 62.100 -0.204 0.000 1.159 250 T CB -0.007 68.399 68.868 -0.771 0.000 0.928 250 T HN 0.131 nan 8.240 nan 0.000 0.538 251 F N 1.948 122.019 119.950 0.201 0.000 3.084 251 F HA -0.244 4.283 4.527 -0.000 0.000 0.286 251 F C 0.696 176.707 175.800 0.352 0.000 0.855 251 F CA -0.086 58.095 58.000 0.303 0.000 1.091 251 F CB -3.361 35.864 39.000 0.374 0.000 1.177 251 F HN 0.854 nan 8.300 nan 0.000 0.542 252 Y N -2.252 118.260 120.300 0.354 0.000 4.177 252 Y HA -0.244 4.306 4.550 -0.000 0.000 0.227 252 Y C 0.955 176.991 175.900 0.226 0.000 1.154 252 Y CA 0.724 58.973 58.100 0.249 0.000 1.887 252 Y CB -1.892 36.694 38.460 0.210 0.000 1.594 252 Y HN 0.404 nan 8.280 nan 0.000 0.668 253 S N 0.576 116.472 115.700 0.327 0.000 2.423 253 S HA 0.323 4.793 4.470 0.000 0.000 0.317 253 S C 1.037 175.791 174.600 0.257 0.000 1.065 253 S CA -0.620 57.748 58.200 0.280 0.000 1.111 253 S CB 0.561 63.938 63.200 0.294 0.000 0.968 253 S HN 0.269 nan 8.310 nan 0.000 0.474 254 D N 3.902 124.428 120.400 0.210 0.000 2.204 254 D HA -0.177 4.463 4.640 0.000 0.000 0.189 254 D C 1.575 178.033 176.300 0.263 0.000 1.006 254 D CA 1.734 55.843 54.000 0.181 0.000 0.855 254 D CB 0.031 40.897 40.800 0.109 0.000 0.946 254 D HN 0.596 nan 8.370 nan 0.000 0.448 255 R N -0.974 119.696 120.500 0.285 0.000 2.320 255 R HA 0.012 4.352 4.340 0.000 0.000 0.211 255 R C 0.057 176.634 176.300 0.461 0.000 0.931 255 R CA -0.271 56.074 56.100 0.408 0.000 1.071 255 R CB 0.115 30.601 30.300 0.310 0.000 1.025 255 R HN 0.184 nan 8.270 nan 0.000 0.495 256 Y N 1.959 122.363 120.300 0.173 0.000 2.613 256 Y HA 0.126 4.676 4.550 0.000 0.000 0.354 256 Y C -0.550 175.237 175.900 -0.188 0.000 1.063 256 Y CA -1.884 56.215 58.100 -0.002 0.000 1.384 256 Y CB 0.041 38.485 38.460 -0.025 0.000 1.199 256 Y HN -0.075 nan 8.280 nan 0.000 0.517 257 L N 7.556 128.576 121.223 -0.339 0.000 2.260 257 L HA 0.531 4.871 4.340 0.000 0.000 0.289 257 L C -0.079 176.409 176.870 -0.637 0.000 1.057 257 L CA 0.170 54.541 54.840 -0.781 0.000 0.811 257 L CB 0.599 42.005 42.059 -1.088 0.000 1.184 257 L HN 0.704 nan 8.230 nan 0.000 0.429 258 T N 0.461 114.567 114.554 -0.747 0.000 2.812 258 T HA 0.630 4.980 4.350 0.000 0.000 0.294 258 T C -0.441 173.983 174.700 -0.460 0.000 1.159 258 T CA -0.615 61.173 62.100 -0.519 0.000 1.008 258 T CB 1.683 70.162 68.868 -0.648 0.000 1.289 258 T HN 0.561 nan 8.240 nan 0.000 0.514 259 T N -0.015 114.433 114.554 -0.177 0.000 2.886 259 T HA 0.552 4.902 4.350 0.000 0.000 0.292 259 T C 0.792 175.525 174.700 0.055 0.000 1.012 259 T CA -0.016 62.008 62.100 -0.127 0.000 0.982 259 T CB 1.366 70.110 68.868 -0.206 0.000 1.018 259 T HN 1.001 nan 8.240 nan 0.000 0.451 260 S N 3.747 119.493 115.700 0.077 0.000 2.540 260 S HA 0.238 4.708 4.470 0.000 0.000 0.218 260 S C 0.788 175.413 174.600 0.041 0.000 0.977 260 S CA -0.548 57.721 58.200 0.114 0.000 0.918 260 S CB 0.117 63.361 63.200 0.072 0.000 0.806 260 S HN 0.538 nan 8.310 nan 0.000 0.496 261 R N 2.038 122.555 120.500 0.027 0.000 4.518 261 R HA 0.377 4.717 4.340 0.000 0.000 0.243 261 R C 0.898 177.205 176.300 0.012 0.000 1.720 261 R CA -0.300 55.804 56.100 0.008 0.000 1.526 261 R CB -0.853 29.483 30.300 0.060 0.000 1.425 261 R HN 0.280 nan 8.270 nan 0.000 0.787 262 V N 0.739 120.665 119.914 0.021 0.000 2.392 262 V HA -0.298 3.822 4.120 0.000 0.000 0.249 262 V C 2.129 178.272 176.094 0.081 0.000 1.059 262 V CA 1.748 64.085 62.300 0.062 0.000 1.051 262 V CB -0.223 31.629 31.823 0.047 0.000 0.658 262 V HN 0.446 nan 8.190 nan 0.000 0.455 263 K N 0.784 121.181 120.400 -0.006 0.000 2.057 263 K HA -0.178 4.142 4.320 0.000 0.000 0.207 263 K C 2.438 179.043 176.600 0.008 0.000 1.049 263 K CA 1.769 58.045 56.287 -0.018 0.000 0.931 263 K CB -0.399 32.059 32.500 -0.070 0.000 0.714 263 K HN 0.652 nan 8.250 nan 0.000 0.440 264 S N 0.789 116.493 115.700 0.007 0.000 2.382 264 S HA -0.116 4.354 4.470 0.000 0.000 0.228 264 S C 2.160 176.721 174.600 -0.065 0.000 1.027 264 S CA 1.216 59.421 58.200 0.008 0.000 0.991 264 S CB -0.637 62.636 63.200 0.120 0.000 0.823 264 S HN 0.027 nan 8.310 nan 0.000 0.469 265 V N 2.480 122.338 119.914 -0.093 0.000 2.255 265 V HA -0.195 3.925 4.120 0.000 0.000 0.247 265 V C 2.767 178.688 176.094 -0.287 0.000 1.051 265 V CA 2.164 64.329 62.300 -0.226 0.000 1.018 265 V CB -1.044 30.610 31.823 -0.281 0.000 0.641 265 V HN 0.644 nan 8.190 nan 0.000 0.445 266 H N -0.054 118.922 119.070 -0.157 0.000 2.423 266 H HA -0.060 4.496 4.556 0.000 0.000 0.297 266 H C 2.299 177.558 175.328 -0.116 0.000 1.075 266 H CA 1.443 57.410 56.048 -0.134 0.000 1.342 266 H CB -0.066 29.685 29.762 -0.019 0.000 1.395 266 H HN 0.427 nan 8.280 nan 0.000 0.530 267 N N 1.048 119.747 118.700 -0.002 0.000 2.188 267 N HA -0.087 4.653 4.740 0.000 0.000 0.184 267 N C 2.079 177.548 175.510 -0.068 0.000 1.018 267 N CA 1.093 54.122 53.050 -0.035 0.000 0.858 267 N CB -0.354 38.105 38.487 -0.046 0.000 0.989 267 N HN 0.298 nan 8.380 nan 0.000 0.426 268 A N 0.540 123.289 122.820 -0.119 0.000 2.019 268 A HA -0.007 4.313 4.320 0.000 0.000 0.219 268 A C 2.114 179.595 177.584 -0.173 0.000 1.164 268 A CA 0.881 52.833 52.037 -0.142 0.000 0.644 268 A CB -0.439 18.450 19.000 -0.186 0.000 0.805 268 A HN 0.241 nan 8.150 nan 0.000 0.449 269 L N -0.815 120.251 121.223 -0.262 0.000 2.529 269 L HA 0.213 4.553 4.340 0.000 0.000 0.223 269 L C 1.360 178.159 176.870 -0.119 0.000 1.113 269 L CA -0.053 54.569 54.840 -0.364 0.000 0.861 269 L CB -0.297 41.178 42.059 -0.973 0.000 1.012 269 L HN 0.331 nan 8.230 nan 0.000 0.461 270 A N 0.480 123.297 122.820 -0.005 0.000 2.566 270 A HA 0.349 4.669 4.320 0.000 0.000 0.245 270 A C 1.437 179.060 177.584 0.065 0.000 1.056 270 A CA 0.895 52.990 52.037 0.097 0.000 0.757 270 A CB -0.346 18.692 19.000 0.064 0.000 0.979 270 A HN 0.589 nan 8.150 nan 0.000 0.508 271 G N 1.470 110.324 108.800 0.090 0.000 2.217 271 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 271 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 271 G C 0.083 174.995 174.900 0.020 0.000 0.990 271 G CA 0.269 45.401 45.100 0.053 0.000 0.627 271 G HN 0.894 nan 8.290 nan 0.000 0.522 272 I N 2.376 122.948 120.570 0.003 0.000 2.354 272 I HA 0.385 4.555 4.170 0.000 0.000 0.292 272 I C -2.199 173.978 176.117 0.101 0.000 0.989 272 I CA -2.531 58.725 61.300 -0.073 0.000 1.188 272 I CB 1.940 39.762 38.000 -0.297 0.000 1.342 272 I HN -0.177 nan 8.210 nan 0.000 0.457 273 P HA 0.060 nan 4.420 nan 0.000 0.263 273 P C -1.514 175.854 177.300 0.114 0.000 1.195 273 P CA 0.369 63.498 63.100 0.049 0.000 0.762 273 P CB 0.041 31.764 31.700 0.039 0.000 0.799 274 Y N -0.198 120.049 120.300 -0.088 0.000 2.552 274 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 274 Y C 0.195 176.007 175.900 -0.147 0.000 1.094 274 Y CA -0.863 57.189 58.100 -0.080 0.000 1.028 274 Y CB 1.174 39.594 38.460 -0.066 0.000 1.321 274 Y HN 0.306 nan 8.280 nan 0.000 0.456 275 E N 0.588 120.699 120.200 -0.149 0.000 2.399 275 E HA 0.159 4.509 4.350 0.000 0.000 0.206 275 E C -0.581 175.710 176.600 -0.515 0.000 0.812 275 E CA -0.064 56.082 56.400 -0.423 0.000 1.138 275 E CB 0.621 30.037 29.700 -0.473 0.000 1.140 275 E HN 0.595 nan 8.360 nan 0.000 0.536 276 H N -0.204 119.023 119.070 0.262 0.000 2.768 276 H HA 0.476 5.032 4.556 0.000 0.000 0.371 276 H C -0.664 174.862 175.328 0.330 0.000 1.151 276 H CA -0.543 55.711 56.048 0.343 0.000 1.165 276 H CB 2.034 32.072 29.762 0.460 0.000 1.722 276 H HN -0.062 nan 8.280 nan 0.000 0.543 277 I N 3.235 124.051 120.570 0.410 0.000 2.465 277 I HA 0.333 4.503 4.170 0.000 0.000 0.291 277 I C -0.203 176.093 176.117 0.298 0.000 1.014 277 I CA -0.507 60.940 61.300 0.246 0.000 1.093 277 I CB 2.039 40.093 38.000 0.091 0.000 1.267 277 I HN 0.273 nan 8.210 nan 0.000 0.431 278 I N 6.867 127.552 120.570 0.191 0.000 2.410 278 I HA 0.435 4.605 4.170 0.000 0.000 0.286 278 I C -0.561 175.618 176.117 0.103 0.000 1.009 278 I CA -0.432 60.971 61.300 0.171 0.000 1.111 278 I CB 1.584 39.639 38.000 0.092 0.000 1.262 278 I HN 0.369 nan 8.210 nan 0.000 0.443 279 I N 6.991 127.614 120.570 0.088 0.000 2.321 279 I HA 0.365 4.535 4.170 0.000 0.000 0.291 279 I C -0.415 175.748 176.117 0.077 0.000 0.998 279 I CA -0.520 60.786 61.300 0.011 0.000 1.227 279 I CB 1.238 39.154 38.000 -0.140 0.000 1.368 279 I HN 0.311 nan 8.210 nan 0.000 0.466 280 L N 6.279 127.580 121.223 0.131 0.000 2.272 280 L HA 0.630 4.970 4.340 0.000 0.000 0.289 280 L C 0.304 177.268 176.870 0.157 0.000 1.032 280 L CA -0.574 54.376 54.840 0.183 0.000 0.810 280 L CB 1.444 43.665 42.059 0.270 0.000 1.205 280 L HN 0.655 nan 8.230 nan 0.000 0.422 281 A N 2.484 125.312 122.820 0.014 0.000 2.274 281 A HA 0.279 4.599 4.320 0.000 0.000 0.309 281 A C 0.140 177.567 177.584 -0.261 0.000 1.226 281 A CA -0.516 51.456 52.037 -0.108 0.000 0.853 281 A CB 0.323 19.252 19.000 -0.119 0.000 1.146 281 A HN 0.713 nan 8.150 nan 0.000 0.518 282 N N 2.130 120.510 118.700 -0.534 0.000 2.819 282 N HA 0.206 4.946 4.740 0.000 0.000 0.284 282 N C -0.379 174.975 175.510 -0.260 0.000 1.196 282 N CA 0.746 53.359 53.050 -0.728 0.000 1.114 282 N CB -0.250 37.465 38.487 -1.285 0.000 1.437 282 N HN 0.657 nan 8.380 nan 0.000 0.518 283 T N -0.104 114.371 114.554 -0.132 0.000 2.802 283 T HA 0.194 4.544 4.350 0.000 0.000 0.311 283 T C -0.598 174.168 174.700 0.110 0.000 1.405 283 T CA -0.655 61.470 62.100 0.040 0.000 1.016 283 T CB 0.707 69.617 68.868 0.070 0.000 1.352 283 T HN 0.368 nan 8.240 nan 0.000 0.498 284 D N 1.007 121.501 120.400 0.156 0.000 2.398 284 D HA 0.146 4.786 4.640 0.000 0.000 0.210 284 D C 1.095 177.544 176.300 0.248 0.000 1.094 284 D CA 0.106 54.222 54.000 0.195 0.000 0.839 284 D CB -0.442 40.438 40.800 0.134 0.000 0.963 284 D HN 0.478 nan 8.370 nan 0.000 0.506 285 V N -1.497 118.543 119.914 0.210 0.000 3.133 285 V HA 0.336 4.456 4.120 0.000 0.000 0.305 285 V C 0.061 176.352 176.094 0.328 0.000 1.084 285 V CA -1.101 61.332 62.300 0.222 0.000 1.089 285 V CB 0.565 32.382 31.823 -0.010 0.000 1.073 285 V HN 0.022 nan 8.190 nan 0.000 0.477 286 Y N 1.912 122.285 120.300 0.121 0.000 2.359 286 Y HA 0.629 5.179 4.550 0.000 0.000 0.330 286 Y C 0.616 176.600 175.900 0.141 0.000 1.143 286 Y CA 1.068 59.097 58.100 -0.118 0.000 1.318 286 Y CB 0.643 38.956 38.460 -0.246 0.000 1.234 286 Y HN 1.380 nan 8.280 nan 0.000 0.522 287 G N 1.368 109.923 108.800 -0.407 0.000 2.350 287 G HA2 0.525 4.485 3.960 0.000 0.000 0.305 287 G HA3 0.525 4.485 3.960 0.000 0.000 0.305 287 G C -0.781 174.007 174.900 -0.186 0.000 1.479 287 G CA -0.003 45.025 45.100 -0.119 0.000 0.949 287 G HN 1.552 nan 8.290 nan 0.000 0.651 288 G N -1.526 107.225 108.800 -0.081 0.000 2.302 288 G HA2 0.719 4.679 3.960 0.000 0.000 0.276 288 G HA3 0.719 4.679 3.960 0.000 0.000 0.276 288 G C 0.185 175.186 174.900 0.168 0.000 1.316 288 G CA 1.068 46.158 45.100 -0.016 0.000 0.988 288 G HN 2.872 nan 8.290 nan 0.000 0.479 289 G N -2.036 106.888 108.800 0.207 0.000 2.325 289 G HA2 0.775 4.735 3.960 0.000 0.000 0.297 289 G HA3 0.775 4.735 3.960 0.000 0.000 0.297 289 G C -0.454 174.606 174.900 0.267 0.000 1.448 289 G CA 0.721 45.999 45.100 0.298 0.000 0.838 289 G HN 2.201 nan 8.290 nan 0.000 0.579 290 G N -0.800 108.167 108.800 0.278 0.000 2.638 290 G HA2 0.710 4.670 3.960 0.000 0.000 0.302 290 G HA3 0.710 4.670 3.960 0.000 0.000 0.302 290 G C -1.127 173.869 174.900 0.160 0.000 1.365 290 G CA -0.632 44.615 45.100 0.245 0.000 0.987 290 G HN 0.714 nan 8.290 nan 0.000 0.495 291 I N 1.271 121.902 120.570 0.101 0.000 2.582 291 I HA 0.206 4.376 4.170 0.000 0.000 0.292 291 I C -0.742 175.539 176.117 0.273 0.000 1.066 291 I CA -1.152 60.240 61.300 0.154 0.000 1.053 291 I CB 2.495 40.548 38.000 0.088 0.000 1.241 291 I HN 0.577 nan 8.210 nan 0.000 0.421 292 Y N 7.581 128.040 120.300 0.266 0.000 2.852 292 Y HA -0.141 4.409 4.550 0.000 0.000 0.343 292 Y C 0.912 177.020 175.900 0.346 0.000 1.280 292 Y CA 0.274 58.561 58.100 0.310 0.000 1.604 292 Y CB -0.255 38.443 38.460 0.397 0.000 1.216 292 Y HN 0.686 nan 8.280 nan 0.000 0.541 293 N N 2.989 121.692 118.700 0.005 0.000 2.721 293 N HA -0.262 4.478 4.740 0.000 0.000 0.249 293 N C 0.475 176.091 175.510 0.177 0.000 1.072 293 N CA 1.236 54.314 53.050 0.047 0.000 0.710 293 N CB -1.248 37.128 38.487 -0.185 0.000 0.993 293 N HN 0.648 nan 8.380 nan 0.000 0.547 294 S N -1.252 114.553 115.700 0.175 0.000 3.226 294 S HA 0.470 4.940 4.470 0.000 0.000 0.195 294 S C -0.511 174.217 174.600 0.214 0.000 0.793 294 S CA 0.855 59.120 58.200 0.108 0.000 0.816 294 S CB 0.448 63.617 63.200 -0.051 0.000 0.847 294 S HN 0.434 nan 8.310 nan 0.000 0.630 295 Y N -0.922 119.499 120.300 0.203 0.000 2.889 295 Y HA 0.571 5.121 4.550 0.000 0.000 0.379 295 Y C -1.117 174.912 175.900 0.216 0.000 1.179 295 Y CA -1.110 57.104 58.100 0.190 0.000 1.178 295 Y CB 0.628 39.146 38.460 0.097 0.000 1.460 295 Y HN -0.001 nan 8.280 nan 0.000 0.472 296 T N 2.960 117.812 114.554 0.496 0.000 2.824 296 T HA 0.654 5.004 4.350 0.000 0.000 0.280 296 T C -1.686 173.272 174.700 0.431 0.000 0.995 296 T CA -0.441 61.910 62.100 0.419 0.000 1.009 296 T CB 1.046 70.148 68.868 0.390 0.000 0.955 296 T HN 0.756 nan 8.240 nan 0.000 0.452 297 L N 3.565 125.000 121.223 0.354 0.000 2.439 297 L HA 0.795 5.135 4.340 0.000 0.000 0.270 297 L C -0.591 176.346 176.870 0.111 0.000 0.972 297 L CA 0.067 55.018 54.840 0.186 0.000 0.836 297 L CB 2.089 44.226 42.059 0.129 0.000 1.255 297 L HN 0.663 nan 8.230 nan 0.000 0.404 298 T N 1.619 116.229 114.554 0.093 0.000 2.843 298 T HA 0.608 4.958 4.350 0.000 0.000 0.302 298 T C -0.982 173.772 174.700 0.091 0.000 1.232 298 T CA 0.046 62.194 62.100 0.080 0.000 1.009 298 T CB 1.377 70.318 68.868 0.121 0.000 1.254 298 T HN 0.809 nan 8.240 nan 0.000 0.504 299 T N 1.389 115.992 114.554 0.082 0.000 2.761 299 T HA 0.555 4.905 4.350 0.000 0.000 0.296 299 T C 1.468 176.225 174.700 0.094 0.000 0.934 299 T CA -0.095 62.047 62.100 0.070 0.000 1.091 299 T CB 1.049 69.991 68.868 0.123 0.000 0.896 299 T HN 0.696 nan 8.240 nan 0.000 0.515 300 A N 2.517 125.217 122.820 -0.200 0.000 1.969 300 A HA -0.025 4.295 4.320 0.000 0.000 0.218 300 A C 1.632 178.885 177.584 -0.551 0.000 1.169 300 A CA 1.078 52.738 52.037 -0.628 0.000 0.635 300 A CB -0.825 17.740 19.000 -0.724 0.000 0.810 300 A HN 1.032 nan 8.150 nan 0.000 0.445 301 H N -2.532 116.517 119.070 -0.035 0.000 2.542 301 H HA 0.154 4.710 4.556 -0.000 0.000 0.283 301 H C 0.465 175.848 175.328 0.092 0.000 1.059 301 H CA -0.430 55.616 56.048 -0.004 0.000 1.162 301 H CB 0.101 29.852 29.762 -0.018 0.000 1.539 301 H HN 0.549 nan 8.280 nan 0.000 0.543 302 H N 2.233 121.414 119.070 0.185 0.000 2.732 302 H HA 0.073 4.629 4.556 0.000 0.000 0.351 302 H C -2.167 173.297 175.328 0.227 0.000 1.090 302 H CA -1.606 54.572 56.048 0.215 0.000 1.431 302 H CB 1.018 30.938 29.762 0.263 0.000 1.447 302 H HN 0.148 nan 8.280 nan 0.000 0.582 306 K N 1.969 122.333 120.400 -0.059 0.000 2.001 306 K HA -0.109 4.211 4.320 0.000 0.000 0.214 306 K C -1.135 175.382 176.600 -0.139 0.000 1.050 306 K CA 2.506 58.712 56.287 -0.135 0.000 0.934 306 K CB -1.322 31.237 32.500 0.098 0.000 0.718 306 K HN 0.341 nan 8.250 nan 0.000 0.443 307 P HA -0.071 nan 4.420 nan 0.000 0.220 307 P C 1.507 178.745 177.300 -0.103 0.000 1.152 307 P CA 1.044 64.130 63.100 -0.024 0.000 0.812 307 P CB 0.071 31.805 31.700 0.057 0.000 0.792 308 V N 0.567 120.434 119.914 -0.079 0.000 2.307 308 V HA -0.165 3.955 4.120 0.000 0.000 0.245 308 V C 2.746 178.789 176.094 -0.085 0.000 1.045 308 V CA 1.665 63.939 62.300 -0.044 0.000 1.024 308 V CB -1.208 30.617 31.823 0.003 0.000 0.651 308 V HN -0.034 nan 8.190 nan 0.000 0.449 309 V N -0.345 119.385 119.914 -0.307 0.000 2.392 309 V HA -0.209 3.911 4.120 0.000 0.000 0.249 309 V C 2.309 178.316 176.094 -0.145 0.000 1.059 309 V CA 2.266 64.394 62.300 -0.286 0.000 1.051 309 V CB 0.148 31.587 31.823 -0.640 0.000 0.658 309 V HN 0.396 nan 8.190 nan 0.000 0.455 310 V N -0.293 119.490 119.914 -0.218 0.000 2.453 310 V HA -0.221 3.899 4.120 0.000 0.000 0.247 310 V C 2.296 178.388 176.094 -0.003 0.000 1.048 310 V CA 2.270 64.453 62.300 -0.195 0.000 1.049 310 V CB -0.900 30.603 31.823 -0.533 0.000 0.672 310 V HN 0.862 nan 8.190 nan 0.000 0.457 311 H N 0.634 119.620 119.070 -0.140 0.000 2.319 311 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 311 H C 2.287 177.613 175.328 -0.003 0.000 1.092 311 H CA 2.094 58.093 56.048 -0.083 0.000 1.302 311 H CB 0.177 29.899 29.762 -0.067 0.000 1.373 311 H HN 0.340 nan 8.280 nan 0.000 0.497 312 E N -0.038 120.295 120.200 0.221 0.000 2.072 312 E HA -0.165 4.185 4.350 0.000 0.000 0.191 312 E C 2.102 178.870 176.600 0.279 0.000 0.985 312 E CA 0.672 57.253 56.400 0.302 0.000 0.801 312 E CB -0.647 29.239 29.700 0.311 0.000 0.750 312 E HN 0.491 nan 8.360 nan 0.000 0.452 313 F N 1.766 121.768 119.950 0.086 0.000 2.269 313 F HA -0.054 4.473 4.527 -0.000 0.000 0.301 313 F C 2.189 178.107 175.800 0.197 0.000 1.082 313 F CA 1.368 59.437 58.000 0.115 0.000 1.360 313 F CB -0.500 38.468 39.000 -0.054 0.000 1.041 313 F HN 0.037 nan 8.300 nan 0.000 0.512 314 G N -0.708 108.186 108.800 0.157 0.000 2.440 314 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 314 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 314 G C 1.621 176.487 174.900 -0.058 0.000 1.154 314 G CA 1.196 46.320 45.100 0.040 0.000 0.767 314 G HN 0.403 nan 8.290 nan 0.000 0.552 315 H N 1.095 120.189 119.070 0.039 0.000 2.268 315 H HA -0.061 4.495 4.556 0.000 0.000 0.304 315 H C 3.132 178.566 175.328 0.177 0.000 1.064 315 H CA 1.820 57.921 56.048 0.088 0.000 1.316 315 H CB -0.810 29.024 29.762 0.120 0.000 1.386 315 H HN 0.504 nan 8.280 nan 0.000 0.496 316 S N 0.432 116.322 115.700 0.316 0.000 2.368 316 S HA -0.156 4.314 4.470 0.000 0.000 0.225 316 S C 2.141 176.880 174.600 0.232 0.000 1.030 316 S CA 1.386 59.760 58.200 0.290 0.000 0.999 316 S CB -0.634 62.742 63.200 0.293 0.000 0.844 316 S HN 0.345 nan 8.310 nan 0.000 0.459 317 F N 2.309 122.093 119.950 -0.277 0.000 2.315 317 F HA 0.435 4.962 4.527 -0.000 0.000 0.284 317 F C 2.322 178.099 175.800 -0.038 0.000 1.049 317 F CA 0.771 58.519 58.000 -0.421 0.000 1.323 317 F CB -0.672 37.531 39.000 -1.328 0.000 1.113 317 F HN 0.252 nan 8.300 nan 0.000 0.544 318 G N -0.605 108.098 108.800 -0.161 0.000 2.484 318 G HA2 0.125 4.085 3.960 0.000 0.000 0.218 318 G HA3 0.125 4.085 3.960 0.000 0.000 0.218 318 G C 1.414 176.211 174.900 -0.172 0.000 1.130 318 G CA 0.457 45.430 45.100 -0.211 0.000 0.784 318 G HN 1.046 nan 8.290 nan 0.000 0.543 319 G N -0.437 108.348 108.800 -0.026 0.000 2.179 319 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 319 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 319 G C 0.344 175.182 174.900 -0.104 0.000 1.010 319 G CA 0.406 45.436 45.100 -0.115 0.000 0.736 319 G HN 0.520 nan 8.290 nan 0.000 0.513 320 L N -0.104 121.075 121.223 -0.073 0.000 2.436 320 L HA 0.637 4.977 4.340 0.000 0.000 0.265 320 L C 1.098 177.936 176.870 -0.054 0.000 1.168 320 L CA -0.160 54.599 54.840 -0.135 0.000 0.815 320 L CB 0.987 42.947 42.059 -0.164 0.000 1.109 320 L HN 0.323 nan 8.230 nan 0.000 0.462 321 A N 1.134 123.855 122.820 -0.165 0.000 2.256 321 A HA 0.354 4.674 4.320 0.000 0.000 0.318 321 A C -0.600 176.893 177.584 -0.152 0.000 1.103 321 A CA -0.720 51.235 52.037 -0.137 0.000 0.860 321 A CB 0.421 19.209 19.000 -0.354 0.000 1.182 321 A HN 0.689 nan 8.150 nan 0.000 0.501 322 D N 0.455 120.743 120.400 -0.187 0.000 2.389 322 D HA 0.159 4.799 4.640 0.000 0.000 0.247 322 D C 0.353 176.290 176.300 -0.604 0.000 1.128 322 D CA 0.387 54.136 54.000 -0.418 0.000 0.884 322 D CB 1.208 41.537 40.800 -0.785 0.000 1.194 322 D HN 0.628 nan 8.370 nan 0.000 0.441 323 E N 0.941 120.891 120.200 -0.417 0.000 2.474 323 E HA -0.016 4.334 4.350 0.000 0.000 0.195 323 E C -0.163 176.265 176.600 -0.287 0.000 1.039 323 E CA -0.228 55.971 56.400 -0.335 0.000 0.881 323 E CB 0.284 29.847 29.700 -0.227 0.000 0.970 323 E HN 0.502 nan 8.360 nan 0.000 0.486 324 Y N -3.532 116.619 120.300 -0.248 0.000 2.346 324 Y HA 0.361 4.911 4.550 -0.000 0.000 0.330 324 Y C 0.903 176.634 175.900 -0.281 0.000 1.178 324 Y CA -0.801 57.138 58.100 -0.269 0.000 1.331 324 Y CB -0.061 38.162 38.460 -0.394 0.000 1.253 324 Y HN -0.110 nan 8.280 nan 0.000 0.529 325 F N 1.872 121.844 119.950 0.036 0.000 2.789 325 F HA 0.200 4.727 4.527 0.000 0.000 0.300 325 F C 0.192 176.101 175.800 0.181 0.000 1.132 325 F CA -0.687 57.337 58.000 0.040 0.000 1.404 325 F CB -1.576 37.445 39.000 0.035 0.000 1.114 325 F HN 0.758 nan 8.300 nan 0.000 0.584 326 Y N -0.270 120.203 120.300 0.289 0.000 2.299 326 Y HA 0.574 5.124 4.550 0.000 0.000 0.326 326 Y C -0.352 175.760 175.900 0.353 0.000 1.164 326 Y CA -2.419 55.823 58.100 0.237 0.000 1.234 326 Y CB 0.235 38.769 38.460 0.124 0.000 1.219 326 Y HN 0.125 nan 8.280 nan 0.000 0.497 327 D N 2.624 123.251 120.400 0.377 0.000 2.255 327 D HA 0.125 4.765 4.640 0.000 0.000 0.249 327 D C -0.495 175.946 176.300 0.236 0.000 1.078 327 D CA -0.209 53.942 54.000 0.252 0.000 0.896 327 D CB 0.849 41.731 40.800 0.137 0.000 1.194 327 D HN 0.672 nan 8.370 nan 0.000 0.429 328 N N 0.707 119.452 118.700 0.074 0.000 2.354 328 N HA 0.006 4.746 4.740 0.000 0.000 0.246 328 N C 0.693 176.223 175.510 0.032 0.000 1.285 328 N CA 0.115 53.197 53.050 0.055 0.000 0.925 328 N CB 0.234 38.660 38.487 -0.101 0.000 1.174 328 N HN 0.596 nan 8.380 nan 0.000 0.478 329 D N -0.383 120.046 120.400 0.049 0.000 2.351 329 D HA 0.221 4.861 4.640 0.000 0.000 0.216 329 D C 0.910 177.242 176.300 0.054 0.000 0.968 329 D CA 1.087 55.125 54.000 0.063 0.000 0.899 329 D CB 0.020 40.876 40.800 0.094 0.000 0.907 329 D HN 0.353 nan 8.370 nan 0.000 0.514 335 Y N 2.649 122.959 120.300 0.018 0.000 2.526 335 Y HA 0.565 5.115 4.550 0.000 0.000 0.328 335 Y C -2.873 173.020 175.900 -0.012 0.000 0.995 335 Y CA -2.872 55.219 58.100 -0.014 0.000 1.304 335 Y CB 0.542 38.971 38.460 -0.051 0.000 1.096 335 Y HN -0.007 nan 8.280 nan 0.000 0.499 336 P HA 0.091 nan 4.420 nan 0.000 0.265 336 P C 0.687 178.027 177.300 0.067 0.000 1.193 336 P CA 0.054 63.190 63.100 0.059 0.000 0.765 336 P CB 1.031 32.754 31.700 0.038 0.000 0.823 337 L N 1.803 123.053 121.223 0.045 0.000 2.376 337 L HA -0.087 4.253 4.340 0.000 0.000 0.219 337 L C 1.481 178.368 176.870 0.029 0.000 1.133 337 L CA 1.107 55.968 54.840 0.036 0.000 0.816 337 L CB -0.582 41.490 42.059 0.022 0.000 0.933 337 L HN 0.453 nan 8.230 nan 0.000 0.449 338 D N -0.696 119.719 120.400 0.025 0.000 2.328 338 D HA 0.042 4.682 4.640 0.000 0.000 0.221 338 D C 0.330 176.641 176.300 0.018 0.000 1.072 338 D CA 0.196 54.206 54.000 0.016 0.000 0.850 338 D CB 0.167 40.974 40.800 0.010 0.000 0.922 338 D HN 0.064 nan 8.370 nan 0.000 0.516 339 V N 0.605 120.538 119.914 0.031 0.000 2.604 339 V HA 0.239 4.359 4.120 0.000 0.000 0.305 339 V C -0.216 175.900 176.094 0.037 0.000 1.043 339 V CA -1.082 61.239 62.300 0.036 0.000 0.888 339 V CB 1.951 33.805 31.823 0.052 0.000 0.995 339 V HN -0.093 nan 8.190 nan 0.000 0.429 340 E N 6.367 126.581 120.200 0.024 0.000 2.257 340 E HA 0.322 4.671 4.350 0.000 0.000 0.278 340 E C -2.520 174.095 176.600 0.024 0.000 1.049 340 E CA -1.671 54.736 56.400 0.011 0.000 0.876 340 E CB 0.941 30.638 29.700 -0.005 0.000 1.035 340 E HN 0.401 nan 8.360 nan 0.000 0.419 341 P HA -0.039 nan 4.420 nan 0.000 0.269 341 P C 0.561 177.828 177.300 -0.056 0.000 1.215 341 P CA -0.102 62.963 63.100 -0.058 0.000 0.780 341 P CB 0.261 31.806 31.700 -0.259 0.000 0.898 342 W N 0.485 121.780 121.300 -0.009 0.000 2.584 342 W HA 0.076 4.736 4.660 0.000 0.000 0.264 342 W C -0.488 175.974 176.519 -0.096 0.000 1.264 342 W CA -0.002 57.300 57.345 -0.072 0.000 1.306 342 W CB -1.021 28.381 29.460 -0.096 0.000 1.110 342 W HN 0.288 nan 8.180 nan 0.000 0.606 343 E N 1.856 121.697 120.200 -0.598 0.000 2.384 343 E HA -0.050 4.300 4.350 0.000 0.000 0.266 343 E C 1.351 177.819 176.600 -0.221 0.000 1.012 343 E CA 0.205 56.284 56.400 -0.535 0.000 0.901 343 E CB 0.685 29.959 29.700 -0.710 0.000 0.967 343 E HN -0.035 nan 8.360 nan 0.000 0.435 344 Q N 1.848 121.564 119.800 -0.139 0.000 2.331 344 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 344 Q C 0.627 176.655 176.000 0.045 0.000 0.944 344 Q CA 0.644 56.427 55.803 -0.033 0.000 0.892 344 Q CB 0.070 28.770 28.738 -0.064 0.000 0.983 344 Q HN 0.556 nan 8.270 nan 0.000 0.482 345 N N 0.527 119.183 118.700 -0.073 0.000 2.230 345 N HA 0.077 4.817 4.740 0.000 0.000 0.202 345 N C 0.499 175.936 175.510 -0.121 0.000 1.119 345 N CA -0.074 52.874 53.050 -0.171 0.000 0.851 345 N CB 0.407 38.758 38.487 -0.227 0.000 0.990 345 N HN 0.260 nan 8.380 nan 0.000 0.497 346 I N -4.417 116.194 120.570 0.068 0.000 2.865 346 I HA 0.696 4.866 4.170 0.000 0.000 0.302 346 I C -1.083 175.162 176.117 0.214 0.000 1.140 346 I CA -1.057 60.301 61.300 0.097 0.000 1.021 346 I CB 2.395 40.224 38.000 -0.285 0.000 1.233 346 I HN -0.140 nan 8.210 nan 0.000 0.427 347 S N 0.902 116.735 115.700 0.222 0.000 2.536 347 S HA 0.518 4.988 4.470 0.000 0.000 0.271 347 S C 0.224 174.892 174.600 0.113 0.000 1.134 347 S CA 0.082 58.338 58.200 0.093 0.000 0.897 347 S CB 1.821 65.021 63.200 0.001 0.000 1.094 347 S HN 0.916 nan 8.310 nan 0.000 0.473 348 T N 0.664 115.250 114.554 0.053 0.000 3.086 348 T HA 0.330 4.680 4.350 0.000 0.000 0.250 348 T C 0.603 175.338 174.700 0.057 0.000 1.074 348 T CA -0.197 61.955 62.100 0.086 0.000 0.988 348 T CB -0.338 68.552 68.868 0.036 0.000 0.988 348 T HN 0.816 nan 8.240 nan 0.000 0.530 349 R N -0.279 120.198 120.500 -0.038 0.000 3.776 349 R HA -0.141 4.199 4.340 0.000 0.000 0.312 349 R C 0.714 176.970 176.300 -0.073 0.000 1.181 349 R CA 0.488 56.493 56.100 -0.158 0.000 0.836 349 R CB -2.506 27.546 30.300 -0.413 0.000 1.324 349 R HN 0.383 nan 8.270 nan 0.000 0.501 350 V N 0.084 119.982 119.914 -0.027 0.000 2.446 350 V HA -0.072 4.048 4.120 0.000 0.000 0.244 350 V C 1.119 177.200 176.094 -0.022 0.000 1.039 350 V CA 1.941 64.228 62.300 -0.021 0.000 1.045 350 V CB -0.175 31.643 31.823 -0.007 0.000 0.681 350 V HN 0.361 nan 8.190 nan 0.000 0.459 351 N N -0.793 117.896 118.700 -0.018 0.000 2.703 351 N HA 0.137 4.877 4.740 0.000 0.000 0.283 351 N C 0.164 175.644 175.510 -0.049 0.000 1.851 351 N CA -0.437 52.592 53.050 -0.035 0.000 0.826 351 N CB 0.152 38.612 38.487 -0.044 0.000 1.239 351 N HN 0.174 nan 8.380 nan 0.000 0.495 352 F N 1.797 121.618 119.950 -0.215 0.000 2.293 352 F HA 0.146 4.673 4.527 0.000 0.000 0.300 352 F C 1.908 177.537 175.800 -0.285 0.000 1.086 352 F CA 1.221 59.028 58.000 -0.322 0.000 1.375 352 F CB 0.032 38.800 39.000 -0.387 0.000 1.045 352 F HN 0.377 nan 8.300 nan 0.000 0.516 353 A N -0.562 122.098 122.820 -0.267 0.000 2.070 353 A HA -0.147 4.173 4.320 0.000 0.000 0.220 353 A C 2.264 179.682 177.584 -0.277 0.000 1.159 353 A CA 1.563 53.428 52.037 -0.286 0.000 0.656 353 A CB -1.182 17.729 19.000 -0.148 0.000 0.800 353 A HN 0.447 nan 8.150 nan 0.000 0.453 354 S N -1.499 114.060 115.700 -0.235 0.000 2.603 354 S HA 0.086 4.556 4.470 0.000 0.000 0.220 354 S C 1.289 175.766 174.600 -0.205 0.000 0.967 354 S CA 0.284 58.377 58.200 -0.177 0.000 0.920 354 S CB 0.102 63.231 63.200 -0.118 0.000 0.773 354 S HN 0.379 nan 8.310 nan 0.000 0.529 355 K N 1.419 121.597 120.400 -0.369 0.000 4.324 355 K HA 0.303 4.623 4.320 0.000 0.000 0.228 355 K C 0.706 177.132 176.600 -0.290 0.000 1.063 355 K CA 0.114 56.209 56.287 -0.320 0.000 1.901 355 K CB -0.850 31.365 32.500 -0.475 0.000 2.896 355 K HN 0.601 nan 8.250 nan 0.000 0.708 356 W N 1.786 122.778 121.300 -0.514 0.000 3.067 356 W HA 0.446 5.106 4.660 -0.000 0.000 0.417 356 W C 0.885 177.158 176.519 -0.411 0.000 1.029 356 W CA -0.660 56.487 57.345 -0.331 0.000 1.992 356 W CB 0.138 29.529 29.460 -0.115 0.000 1.122 356 W HN 0.293 nan 8.180 nan 0.000 0.681 357 K N 1.665 121.502 120.400 -0.939 0.000 2.103 357 K HA -0.220 4.100 4.320 0.000 0.000 0.207 357 K C 0.583 177.080 176.600 -0.172 0.000 1.048 357 K CA 1.936 57.869 56.287 -0.591 0.000 0.930 357 K CB -0.516 31.620 32.500 -0.607 0.000 0.716 357 K HN 0.391 nan 8.250 nan 0.000 0.444 361 P HA 0.322 nan 4.420 nan 0.000 0.269 361 P C -0.804 176.567 177.300 0.118 0.000 1.215 361 P CA -0.230 62.960 63.100 0.150 0.000 0.780 361 P CB 0.534 32.358 31.700 0.207 0.000 0.898 362 S N 0.759 116.509 115.700 0.084 0.000 2.546 362 S HA 0.332 4.802 4.470 0.000 0.000 0.290 362 S C 1.239 175.878 174.600 0.066 0.000 1.290 362 S CA 0.069 58.304 58.200 0.057 0.000 1.069 362 S CB -0.389 62.836 63.200 0.041 0.000 0.846 362 S HN 1.079 nan 8.310 nan 0.000 0.495 363 G N 1.598 110.419 108.800 0.036 0.000 2.143 363 G HA2 -0.040 3.920 3.960 0.000 0.000 0.248 363 G HA3 -0.040 3.920 3.960 0.000 0.000 0.248 363 G C 0.318 175.230 174.900 0.020 0.000 0.991 363 G CA -0.054 45.062 45.100 0.026 0.000 0.689 363 G HN 1.742 nan 8.290 nan 0.000 0.522 364 A N 1.027 123.846 122.820 -0.002 0.000 2.488 364 A HA 0.598 4.918 4.320 0.000 0.000 0.249 364 A C -0.804 176.612 177.584 -0.279 0.000 1.083 364 A CA -0.302 51.624 52.037 -0.186 0.000 0.768 364 A CB 0.232 19.110 19.000 -0.203 0.000 1.017 364 A HN 0.343 nan 8.150 nan 0.000 0.496 365 P HA 0.344 nan 4.420 nan 0.000 0.271 365 P C -0.872 176.236 177.300 -0.320 0.000 1.216 365 P CA 0.268 63.205 63.100 -0.273 0.000 0.776 365 P CB 0.613 32.178 31.700 -0.224 0.000 0.881 366 I N 4.504 124.918 120.570 -0.260 0.000 2.410 366 I HA 0.278 4.448 4.170 0.000 0.000 0.286 366 I C -1.636 174.348 176.117 -0.222 0.000 1.009 366 I CA -2.162 58.956 61.300 -0.304 0.000 1.111 366 I CB 1.647 39.417 38.000 -0.383 0.000 1.262 366 I HN 0.266 nan 8.210 nan 0.000 0.443 367 P HA 0.197 nan 4.420 nan 0.000 0.274 367 P C -0.460 176.711 177.300 -0.215 0.000 1.237 367 P CA -0.286 62.729 63.100 -0.140 0.000 0.793 367 P CB 0.540 32.276 31.700 0.060 0.000 0.977 368 T N 3.155 117.495 114.554 -0.357 0.000 2.779 368 T HA 0.275 4.625 4.350 0.000 0.000 0.296 368 T C -2.185 172.376 174.700 -0.230 0.000 0.938 368 T CA -0.777 61.032 62.100 -0.485 0.000 1.119 368 T CB -0.166 68.120 68.868 -0.969 0.000 0.891 368 T HN 0.339 nan 8.240 nan 0.000 0.526 369 P HA 0.235 nan 4.420 nan 0.000 0.268 369 P C 0.857 178.244 177.300 0.146 0.000 1.204 369 P CA -0.328 62.797 63.100 0.041 0.000 0.768 369 P CB 0.476 32.195 31.700 0.032 0.000 0.842 370 I N 1.923 122.601 120.570 0.180 0.000 2.315 370 I HA -0.311 3.859 4.170 0.000 0.000 0.251 370 I C 2.094 178.220 176.117 0.015 0.000 1.125 370 I CA 1.801 63.186 61.300 0.141 0.000 1.392 370 I CB -0.479 37.581 38.000 0.100 0.000 1.065 370 I HN 0.391 nan 8.210 nan 0.000 0.424 371 A N -0.160 122.681 122.820 0.036 0.000 2.121 371 A HA -0.121 4.199 4.320 0.000 0.000 0.218 371 A C 1.865 179.481 177.584 0.053 0.000 1.154 371 A CA 1.149 53.196 52.037 0.018 0.000 0.679 371 A CB -0.367 18.647 19.000 0.024 0.000 0.795 371 A HN 0.474 nan 8.150 nan 0.000 0.458 372 E N -0.405 119.867 120.200 0.121 0.000 2.499 372 E HA -0.001 4.349 4.350 0.000 0.000 0.199 372 E C 1.251 178.017 176.600 0.276 0.000 1.016 372 E CA 0.089 56.603 56.400 0.191 0.000 0.933 372 E CB 0.211 30.076 29.700 0.274 0.000 1.050 372 E HN 0.809 nan 8.360 nan 0.000 0.462 373 K N 1.220 121.750 120.400 0.216 0.000 2.147 373 K HA -0.161 4.159 4.320 0.000 0.000 0.205 373 K C 1.983 178.688 176.600 0.174 0.000 1.049 373 K CA 1.004 57.443 56.287 0.254 0.000 0.936 373 K CB 0.006 32.507 32.500 0.003 0.000 0.722 373 K HN -0.099 nan 8.250 nan 0.000 0.446 374 K N 1.698 122.147 120.400 0.081 0.000 2.097 374 K HA -0.138 4.182 4.320 0.000 0.000 0.205 374 K C 2.114 178.716 176.600 0.004 0.000 1.050 374 K CA 1.383 57.695 56.287 0.041 0.000 0.938 374 K CB 0.022 32.530 32.500 0.013 0.000 0.718 374 K HN 0.197 nan 8.250 nan 0.000 0.442 375 K N -0.509 119.862 120.400 -0.048 0.000 2.217 375 K HA -0.095 4.225 4.320 0.000 0.000 0.202 375 K C -0.280 176.038 176.600 -0.469 0.000 1.051 375 K CA 0.825 56.934 56.287 -0.297 0.000 0.952 375 K CB 0.219 32.458 32.500 -0.435 0.000 0.736 375 K HN 0.057 nan 8.250 nan 0.000 0.453 376 Y N 0.596 120.978 120.300 0.137 0.000 2.787 376 Y HA 0.247 4.797 4.550 0.000 0.000 0.352 376 Y C -1.934 174.108 175.900 0.237 0.000 1.027 376 Y CA -2.421 55.783 58.100 0.173 0.000 1.219 376 Y CB 1.432 39.985 38.460 0.155 0.000 1.110 376 Y HN 0.076 nan 8.280 nan 0.000 0.614 377 P HA -0.118 nan 4.420 nan 0.000 0.219 377 P C 0.120 177.553 177.300 0.222 0.000 1.146 377 P CA 1.104 64.324 63.100 0.200 0.000 0.808 377 P CB 0.710 32.490 31.700 0.133 0.000 0.779 378 V N -0.178 119.902 119.914 0.276 0.000 2.376 378 V HA 0.683 4.803 4.120 0.000 0.000 0.287 378 V C 0.627 176.943 176.094 0.370 0.000 1.015 378 V CA -0.281 62.179 62.300 0.267 0.000 0.834 378 V CB 1.217 33.158 31.823 0.198 0.000 1.001 378 V HN 0.152 nan 8.190 nan 0.000 0.428 379 G N 3.016 112.063 108.800 0.413 0.000 3.135 379 G HA2 0.653 4.613 3.960 0.000 0.000 0.278 379 G HA3 0.653 4.613 3.960 0.000 0.000 0.278 379 G C -1.302 173.735 174.900 0.227 0.000 1.302 379 G CA -0.576 44.598 45.100 0.124 0.000 0.880 379 G HN 0.401 nan 8.290 nan 0.000 0.574 380 V N 1.131 120.961 119.914 -0.140 0.000 2.315 380 V HA 0.287 4.407 4.120 0.000 0.000 0.265 380 V C -1.377 174.688 176.094 -0.049 0.000 1.019 380 V CA -0.619 61.689 62.300 0.014 0.000 0.824 380 V CB -0.194 31.432 31.823 -0.328 0.000 1.072 380 V HN 0.491 nan 8.190 nan 0.000 0.448 381 Y N 1.411 121.858 120.300 0.246 0.000 2.365 381 Y HA 0.328 4.878 4.550 -0.000 0.000 0.340 381 Y C 0.903 176.922 175.900 0.199 0.000 1.016 381 Y CA -0.263 57.951 58.100 0.191 0.000 1.196 381 Y CB 0.786 39.322 38.460 0.128 0.000 1.167 381 Y HN 0.548 nan 8.280 nan 0.000 0.509 382 E N 2.536 122.888 120.200 0.253 0.000 2.366 382 E HA 0.421 4.771 4.350 0.000 0.000 0.266 382 E C -0.046 176.515 176.600 -0.065 0.000 1.015 382 E CA 0.292 56.662 56.400 -0.050 0.000 0.906 382 E CB 0.284 29.948 29.700 -0.060 0.000 0.979 382 E HN 0.916 nan 8.360 nan 0.000 0.443 383 G N 1.942 110.623 108.800 -0.198 0.000 3.187 383 G HA2 0.373 4.333 3.960 0.000 0.000 0.682 383 G HA3 0.373 4.333 3.960 0.000 0.000 0.682 383 G C -0.275 174.540 174.900 -0.141 0.000 1.266 383 G CA -0.638 44.384 45.100 -0.131 0.000 0.902 383 G HN 0.902 nan 8.290 nan 0.000 0.589 384 G N -0.606 108.080 108.800 -0.189 0.000 2.339 384 G HA2 0.659 4.619 3.960 0.000 0.000 0.302 384 G HA3 0.659 4.619 3.960 0.000 0.000 0.302 384 G C 1.049 175.725 174.900 -0.373 0.000 1.425 384 G CA 1.361 46.297 45.100 -0.274 0.000 0.899 384 G HN 2.675 nan 8.290 nan 0.000 0.619 385 G N -0.451 107.989 108.800 -0.600 0.000 2.341 385 G HA2 0.007 3.967 3.960 0.000 0.000 0.292 385 G HA3 0.007 3.967 3.960 0.000 0.000 0.292 385 G C 0.789 175.373 174.900 -0.527 0.000 1.021 385 G CA 1.452 46.099 45.100 -0.754 0.000 0.905 385 G HN 2.392 nan 8.290 nan 0.000 0.508 386 Y N -3.119 117.097 120.300 -0.140 0.000 4.841 386 Y HA -0.230 4.320 4.550 0.000 0.000 0.242 386 Y C 1.014 176.914 175.900 -0.001 0.000 1.002 386 Y CA 0.622 58.689 58.100 -0.055 0.000 2.011 386 Y CB -2.107 36.348 38.460 -0.007 0.000 1.554 386 Y HN 0.733 nan 8.280 nan 0.000 0.618 387 S N -0.721 114.996 115.700 0.028 0.000 2.532 387 S HA 0.770 5.240 4.470 0.000 0.000 0.299 387 S C 0.908 175.482 174.600 -0.043 0.000 1.105 387 S CA -0.392 57.816 58.200 0.014 0.000 1.018 387 S CB 1.915 65.115 63.200 0.000 0.000 1.021 387 S HN 0.387 nan 8.310 nan 0.000 0.483 388 A N 2.259 125.070 122.820 -0.015 0.000 2.066 388 A HA 0.420 4.740 4.320 0.000 0.000 0.218 388 A C 1.116 178.644 177.584 -0.093 0.000 1.157 388 A CA 1.138 53.156 52.037 -0.031 0.000 0.670 388 A CB -0.357 18.651 19.000 0.012 0.000 0.804 388 A HN 0.847 nan 8.150 nan 0.000 0.453 389 K N -2.097 118.238 120.400 -0.108 0.000 2.375 389 K HA 0.551 4.871 4.320 0.000 0.000 0.249 389 K C 0.940 177.421 176.600 -0.198 0.000 0.942 389 K CA -0.029 56.164 56.287 -0.156 0.000 0.806 389 K CB 0.686 33.142 32.500 -0.075 0.000 1.227 389 K HN 1.704 nan 8.250 nan 0.000 0.430 390 G N -0.101 108.526 108.800 -0.289 0.000 2.267 390 G HA2 -0.185 3.775 3.960 0.000 0.000 0.257 390 G HA3 -0.185 3.775 3.960 0.000 0.000 0.257 390 G C 0.260 174.994 174.900 -0.277 0.000 0.998 390 G CA 0.555 45.539 45.100 -0.193 0.000 0.620 390 G HN 0.949 nan 8.290 nan 0.000 0.529 391 I N 0.018 120.311 120.570 -0.461 0.000 2.530 391 I HA 0.664 4.834 4.170 0.000 0.000 0.297 391 I C -0.454 175.309 176.117 -0.590 0.000 1.011 391 I CA -1.333 59.756 61.300 -0.352 0.000 1.107 391 I CB 1.663 39.525 38.000 -0.230 0.000 1.285 391 I HN 0.016 nan 8.210 nan 0.000 0.436 392 Y N 3.784 124.071 120.300 -0.021 0.000 2.499 392 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 392 Y C -0.138 175.886 175.900 0.207 0.000 0.987 392 Y CA -0.968 57.177 58.100 0.075 0.000 1.044 392 Y CB 1.829 40.310 38.460 0.034 0.000 1.245 392 Y HN 0.496 nan 8.280 nan 0.000 0.461 393 R N 1.029 121.734 120.500 0.342 0.000 2.854 393 R HA 0.624 4.964 4.340 0.000 0.000 0.271 393 R C -2.841 173.525 176.300 0.111 0.000 0.996 393 R CA -2.168 54.004 56.100 0.120 0.000 0.961 393 R CB 2.049 32.311 30.300 -0.064 0.000 1.182 393 R HN 0.239 nan 8.270 nan 0.000 0.479 394 P HA 0.144 nan 4.420 nan 0.000 0.240 394 P C -0.632 176.642 177.300 -0.043 0.000 1.190 394 P CA 0.593 63.337 63.100 -0.593 0.000 0.781 394 P CB 0.651 31.544 31.700 -1.346 0.000 0.931 395 A N -1.944 120.827 122.820 -0.081 0.000 2.566 395 A HA 0.407 4.727 4.320 0.000 0.000 0.292 395 A C -0.031 177.159 177.584 -0.656 0.000 1.112 395 A CA -0.498 51.410 52.037 -0.214 0.000 0.707 395 A CB -0.089 18.797 19.000 -0.189 0.000 1.302 395 A HN -0.075 nan 8.150 nan 0.000 0.409 396 Y N 0.681 120.318 120.300 -1.106 0.000 2.207 396 Y HA -0.017 4.533 4.550 0.000 0.000 0.287 396 Y C 0.376 175.958 175.900 -0.530 0.000 1.156 396 Y CA 2.586 60.121 58.100 -0.941 0.000 1.182 396 Y CB 0.281 38.352 38.460 -0.648 0.000 0.979 396 Y HN 0.665 nan 8.280 nan 0.000 0.521 397 D N -1.503 118.472 120.400 -0.708 0.000 2.596 397 D HA 0.376 5.016 4.640 0.000 0.000 0.234 397 D C -1.663 174.031 176.300 -1.009 0.000 1.181 397 D CA -0.180 53.292 54.000 -0.881 0.000 0.856 397 D CB 2.055 42.309 40.800 -0.909 0.000 1.498 397 D HN 0.165 nan 8.370 nan 0.000 0.446 398 C N 1.946 120.825 119.300 -0.702 0.000 3.312 398 C HA 0.690 5.150 4.460 0.000 0.000 0.332 398 C C -0.233 174.729 174.990 -0.046 0.000 1.340 398 C CA -0.627 58.227 59.018 -0.272 0.000 1.265 398 C CB 1.292 28.934 27.740 -0.164 0.000 1.563 398 C HN 0.844 nan 8.230 nan 0.000 0.471 402 T N -1.380 113.220 114.554 0.076 0.000 2.896 402 T HA 0.431 4.781 4.350 0.000 0.000 0.297 402 T C 0.040 174.776 174.700 0.060 0.000 1.108 402 T CA -0.845 61.292 62.100 0.063 0.000 1.004 402 T CB 1.633 70.533 68.868 0.053 0.000 1.159 402 T HN 0.035 nan 8.240 nan 0.000 0.499 403 N N 0.485 119.204 118.700 0.032 0.000 2.416 403 N HA 0.027 4.767 4.740 0.000 0.000 0.177 403 N C 1.117 176.666 175.510 0.065 0.000 1.036 403 N CA 0.656 53.727 53.050 0.035 0.000 0.901 403 N CB 0.016 38.527 38.487 0.039 0.000 0.976 403 N HN 0.694 nan 8.380 nan 0.000 0.444 404 E N -0.573 119.674 120.200 0.078 0.000 2.318 404 E HA 0.009 4.359 4.350 0.000 0.000 0.193 404 E C -0.026 176.638 176.600 0.107 0.000 0.998 404 E CA -0.064 56.384 56.400 0.080 0.000 0.859 404 E CB -0.130 29.609 29.700 0.066 0.000 0.812 404 E HN 0.320 nan 8.360 nan 0.000 0.492 405 Y N 1.511 121.817 120.300 0.010 0.000 2.497 405 Y HA 0.084 4.634 4.550 -0.000 0.000 0.334 405 Y C -1.629 174.286 175.900 0.026 0.000 1.199 405 Y CA -2.120 55.987 58.100 0.011 0.000 1.425 405 Y CB 0.884 39.338 38.460 -0.010 0.000 1.291 405 Y HN -0.057 nan 8.280 nan 0.000 0.562 406 P HA -0.036 nan 4.420 nan 0.000 0.229 406 P C -1.100 176.156 177.300 -0.073 0.000 1.160 406 P CA 1.019 63.965 63.100 -0.256 0.000 0.777 406 P CB 0.259 31.764 31.700 -0.326 0.000 0.814 407 E N -2.263 117.896 120.200 -0.069 0.000 2.454 407 E HA 0.297 4.647 4.350 0.000 0.000 0.279 407 E C -1.172 175.551 176.600 0.205 0.000 1.029 407 E CA -0.983 55.520 56.400 0.171 0.000 0.831 407 E CB 0.247 30.032 29.700 0.142 0.000 1.405 407 E HN -0.251 nan 8.360 nan 0.000 0.463 408 F N 1.337 121.436 119.950 0.249 0.000 2.471 408 F HA 0.166 4.693 4.527 0.000 0.000 0.353 408 F C 1.258 177.136 175.800 0.130 0.000 1.113 408 F CA -0.479 57.607 58.000 0.144 0.000 1.262 408 F CB 0.526 39.579 39.000 0.088 0.000 1.146 408 F HN 0.615 nan 8.300 nan 0.000 0.578 409 C N 3.349 122.792 119.300 0.237 0.000 2.705 409 C HA 0.195 4.655 4.460 0.000 0.000 0.382 409 C C -1.216 173.819 174.990 0.074 0.000 1.322 409 C CA -1.163 57.917 59.018 0.103 0.000 2.290 409 C CB 0.362 28.069 27.740 -0.056 0.000 2.650 409 C HN 0.696 nan 8.230 nan 0.000 0.695 410 P HA -0.085 nan 4.420 nan 0.000 0.218 410 P C 1.632 178.913 177.300 -0.031 0.000 1.148 410 P CA 1.210 64.323 63.100 0.022 0.000 0.822 410 P CB -0.091 31.627 31.700 0.031 0.000 0.784 411 V N -1.279 118.568 119.914 -0.112 0.000 2.488 411 V HA -0.198 3.922 4.120 0.000 0.000 0.246 411 V C 2.493 178.504 176.094 -0.138 0.000 1.046 411 V CA 1.599 63.802 62.300 -0.161 0.000 1.053 411 V CB -1.295 30.295 31.823 -0.390 0.000 0.679 411 V HN 0.195 nan 8.190 nan 0.000 0.458 412 C N -0.398 118.829 119.300 -0.121 0.000 2.446 412 C HA -0.161 4.299 4.460 0.000 0.000 0.277 412 C C 2.872 177.755 174.990 -0.179 0.000 1.275 412 C CA 0.918 59.862 59.018 -0.122 0.000 1.727 412 C CB -0.917 26.839 27.740 0.027 0.000 2.010 412 C HN 0.586 nan 8.230 nan 0.000 0.486 413 Q N 0.064 119.810 119.800 -0.089 0.000 2.084 413 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 413 Q C 2.464 178.400 176.000 -0.107 0.000 0.978 413 Q CA 1.381 57.123 55.803 -0.103 0.000 0.844 413 Q CB -0.316 28.427 28.738 0.009 0.000 0.898 413 Q HN 0.639 nan 8.270 nan 0.000 0.426 414 R N 0.446 120.904 120.500 -0.070 0.000 2.073 414 R HA -0.152 4.188 4.340 0.000 0.000 0.234 414 R C 2.201 178.453 176.300 -0.081 0.000 1.134 414 R CA 1.292 57.359 56.100 -0.055 0.000 0.952 414 R CB -0.271 30.011 30.300 -0.031 0.000 0.850 414 R HN 0.231 nan 8.270 nan 0.000 0.433 415 A N 1.046 123.800 122.820 -0.109 0.000 1.908 415 A HA -0.158 4.162 4.320 0.000 0.000 0.218 415 A C 2.154 179.644 177.584 -0.158 0.000 1.181 415 A CA 1.561 53.519 52.037 -0.132 0.000 0.627 415 A CB -0.497 18.414 19.000 -0.148 0.000 0.818 415 A HN 0.389 nan 8.150 nan 0.000 0.445 416 I N -1.153 119.298 120.570 -0.199 0.000 2.252 416 I HA -0.229 3.941 4.170 0.000 0.000 0.245 416 I C 2.743 178.802 176.117 -0.097 0.000 1.102 416 I CA 1.124 62.303 61.300 -0.202 0.000 1.385 416 I CB -0.350 37.395 38.000 -0.425 0.000 1.064 416 I HN 0.267 nan 8.210 nan 0.000 0.414 417 R N 0.533 120.977 120.500 -0.092 0.000 2.091 417 R HA -0.083 4.257 4.340 0.000 0.000 0.238 417 R C 1.320 177.632 176.300 0.020 0.000 1.136 417 R CA 0.902 56.993 56.100 -0.014 0.000 0.959 417 R CB -0.284 30.009 30.300 -0.011 0.000 0.856 417 R HN 0.349 nan 8.270 nan 0.000 0.437 421 E N 1.260 121.578 120.200 0.196 0.000 2.153 421 E HA -0.196 4.154 4.350 0.000 0.000 0.194 421 E C 1.772 178.513 176.600 0.234 0.000 0.988 421 E CA 1.902 58.407 56.400 0.175 0.000 0.811 421 E CB 0.023 29.798 29.700 0.125 0.000 0.746 421 E HN 0.478 nan 8.360 nan 0.000 0.466 422 F N -0.115 119.867 119.950 0.054 0.000 2.113 422 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 422 F C 1.655 177.610 175.800 0.258 0.000 1.103 422 F CA 1.354 59.377 58.000 0.038 0.000 1.248 422 F CB -0.118 38.725 39.000 -0.263 0.000 0.999 422 F HN -0.016 nan 8.300 nan 0.000 0.475 423 Y N 0.107 120.598 120.300 0.318 0.000 2.263 423 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 423 Y C 0.654 176.625 175.900 0.119 0.000 1.130 423 Y CA 0.646 58.883 58.100 0.230 0.000 1.179 423 Y CB -0.686 37.992 38.460 0.363 0.000 0.998 423 Y HN -0.083 nan 8.280 nan 0.000 0.532 424 V N -2.341 117.729 119.914 0.261 0.000 2.841 424 V HA 0.574 4.694 4.120 0.000 0.000 0.310 424 V C -2.587 173.569 176.094 0.103 0.000 1.090 424 V CA -2.616 59.773 62.300 0.148 0.000 0.930 424 V CB 1.717 33.594 31.823 0.090 0.000 1.014 424 V HN -0.230 nan 8.190 nan 0.000 0.425 425 P HA 0.000 nan 4.420 nan 0.000 0.216 425 P CA 0.000 63.101 63.100 0.002 0.000 0.800 425 P CB 0.000 31.654 31.700 -0.076 0.000 0.726