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 3cx5_1_A DATA FIRST_RESID 27 DATA SEQUENCE AEVTQLSNGI VVATEHNPSA HTASVGVVFG SGAANENPYN NGVSNLWKNI DATA SEQUENCE FLSKENSAVA AKEGLALSSN ISRDFQSYIV SSLPGSTDKS LDFLNQSFIQ DATA SEQUENCE QKANLLSSSN FEATKKSVLK QVQDFEDNDH PNRVLEHLHS TAFQNTPLSL DATA SEQUENCE PTRGTLESLE NLVVADLESF ANNHFLNSNA VVVGTGNIKH EDLVNSIESK DATA SEQUENCE NLSLQTGTKP VLKKKAAFLG SEVRLRDDTL PKAWISLAVE GEPVNSPNYF DATA SEQUENCE VAKLAAQIFG SYNAFEPASR LQGIKLLDNI QEYQLCDNFN HFSLSYKDSG DATA SEQUENCE LWGFSTATRN VTMIDDLIHF TLKQWNRLTI SVTDTEVERA KSLLKLQLGQ DATA SEQUENCE LYESGNPVND ANLLGAEVLI KGSKLSLGEA FKKIDAITVK DVKAWAGKRL DATA SEQUENCE WDQDIAIAGT GQIEGLLDYM RIRSDMSMMR W 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.576 177.584 -0.013 0.000 1.274 27 A CA 0.000 52.045 52.037 0.014 0.000 0.836 27 A CB 0.000 19.005 19.000 0.008 0.000 0.831 28 E N -0.130 120.058 120.200 -0.019 0.000 2.722 28 E HA 0.312 4.662 4.350 0.000 0.000 0.179 28 E C -0.266 176.310 176.600 -0.040 0.000 0.918 28 E CA 0.548 56.926 56.400 -0.036 0.000 1.334 28 E CB -0.671 29.004 29.700 -0.042 0.000 1.064 28 E HN 0.998 nan 8.360 nan 0.000 0.513 29 V N 1.979 121.877 119.914 -0.027 0.000 3.585 29 V HA -0.200 3.920 4.120 0.000 0.000 0.489 29 V C 0.324 176.382 176.094 -0.060 0.000 0.682 29 V CA 1.216 63.501 62.300 -0.025 0.000 2.013 29 V CB -1.826 29.982 31.823 -0.025 0.000 2.442 29 V HN 0.644 nan 8.190 nan 0.000 0.504 30 T N 2.756 117.252 114.554 -0.097 0.000 2.904 30 T HA 0.672 5.022 4.350 0.000 0.000 0.290 30 T C -0.347 174.236 174.700 -0.194 0.000 1.018 30 T CA -0.446 61.512 62.100 -0.237 0.000 1.075 30 T CB 2.140 70.687 68.868 -0.534 0.000 0.986 30 T HN 0.995 nan 8.240 nan 0.000 0.523 31 Q N 1.613 121.300 119.800 -0.188 0.000 2.444 31 Q HA 0.557 4.897 4.340 0.000 0.000 0.251 31 Q C -1.853 174.125 176.000 -0.036 0.000 0.939 31 Q CA -0.313 55.456 55.803 -0.056 0.000 0.740 31 Q CB 0.644 29.361 28.738 -0.035 0.000 1.308 31 Q HN 0.820 nan 8.270 nan 0.000 0.461 32 L N 1.427 122.693 121.223 0.071 0.000 2.354 32 L HA 0.821 5.161 4.340 0.000 0.000 0.269 32 L C -0.526 176.396 176.870 0.087 0.000 1.005 32 L CA -1.026 53.872 54.840 0.097 0.000 0.819 32 L CB 2.416 44.606 42.059 0.219 0.000 1.311 32 L HN 0.552 nan 8.230 nan 0.000 0.423 33 S N 0.630 116.360 115.700 0.050 0.000 2.557 33 S HA 0.446 4.916 4.470 0.000 0.000 0.291 33 S C -0.238 174.377 174.600 0.026 0.000 1.116 33 S CA -0.634 57.586 58.200 0.033 0.000 0.992 33 S CB 1.093 64.305 63.200 0.020 0.000 1.028 33 S HN 0.799 nan 8.310 nan 0.000 0.484 34 N N 2.702 121.414 118.700 0.020 0.000 2.118 34 N HA 0.401 5.141 4.740 0.000 0.000 0.226 34 N C 0.883 176.399 175.510 0.011 0.000 1.305 34 N CA 0.214 53.273 53.050 0.015 0.000 0.890 34 N CB 1.074 39.570 38.487 0.014 0.000 1.118 34 N HN 0.726 nan 8.380 nan 0.000 0.511 35 G N 0.215 109.021 108.800 0.011 0.000 4.003 35 G HA2 0.051 4.011 3.960 0.000 0.000 0.204 35 G HA3 0.051 4.011 3.960 0.000 0.000 0.204 35 G C -0.732 174.174 174.900 0.009 0.000 1.077 35 G CA -0.503 44.603 45.100 0.009 0.000 0.872 35 G HN 0.105 nan 8.290 nan 0.000 0.350 36 I N 2.476 123.051 120.570 0.008 0.000 2.321 36 I HA 0.497 4.668 4.170 0.000 0.000 0.291 36 I C 0.267 176.386 176.117 0.004 0.000 0.998 36 I CA -0.894 60.408 61.300 0.004 0.000 1.227 36 I CB 2.067 40.067 38.000 -0.001 0.000 1.368 36 I HN 0.029 nan 8.210 nan 0.000 0.466 37 V N 8.846 128.761 119.914 0.002 0.000 2.439 37 V HA 0.218 4.338 4.120 0.000 0.000 0.271 37 V C -0.072 176.027 176.094 0.008 0.000 1.040 37 V CA 0.006 62.312 62.300 0.010 0.000 1.002 37 V CB 1.084 32.911 31.823 0.006 0.000 1.000 37 V HN 0.446 nan 8.190 nan 0.000 0.477 38 V N 6.990 126.925 119.914 0.034 0.000 2.435 38 V HA 0.846 4.966 4.120 0.000 0.000 0.290 38 V C 0.379 176.552 176.094 0.131 0.000 1.030 38 V CA -0.034 62.284 62.300 0.030 0.000 0.881 38 V CB 1.240 33.034 31.823 -0.049 0.000 0.983 38 V HN 1.117 nan 8.190 nan 0.000 0.445 39 A N 3.548 126.421 122.820 0.089 0.000 2.359 39 A HA 0.911 5.231 4.320 0.000 0.000 0.303 39 A C -0.115 177.537 177.584 0.114 0.000 1.066 39 A CA -0.357 51.751 52.037 0.119 0.000 0.730 39 A CB 1.791 20.817 19.000 0.044 0.000 1.211 39 A HN 0.957 nan 8.150 nan 0.000 0.439 40 T N -1.004 113.660 114.554 0.183 0.000 2.901 40 T HA 0.763 5.113 4.350 0.000 0.000 0.293 40 T C -0.806 173.960 174.700 0.110 0.000 1.084 40 T CA -0.596 61.594 62.100 0.150 0.000 1.008 40 T CB 2.006 71.001 68.868 0.211 0.000 1.170 40 T HN 0.668 nan 8.240 nan 0.000 0.509 41 E N 0.974 121.230 120.200 0.093 0.000 2.502 41 E HA 0.207 4.557 4.350 0.000 0.000 0.261 41 E C -1.419 175.235 176.600 0.089 0.000 0.974 41 E CA -0.585 55.859 56.400 0.073 0.000 0.795 41 E CB 0.695 30.420 29.700 0.041 0.000 1.385 41 E HN 0.817 nan 8.360 nan 0.000 0.400 42 H N 3.190 122.273 119.070 0.022 0.000 2.803 42 H HA 0.248 4.804 4.556 0.000 0.000 0.330 42 H C -0.854 174.479 175.328 0.009 0.000 1.057 42 H CA 0.359 56.416 56.048 0.016 0.000 1.458 42 H CB 0.653 30.424 29.762 0.015 0.000 1.470 42 H HN 0.313 nan 8.280 nan 0.000 0.560 43 N N 6.769 125.104 118.700 -0.608 0.000 2.573 43 N HA 0.193 4.933 4.740 0.000 0.000 0.262 43 N C -2.182 172.994 175.510 -0.555 0.000 1.029 43 N CA -2.333 50.462 53.050 -0.425 0.000 0.882 43 N CB 1.603 39.983 38.487 -0.178 0.000 1.204 43 N HN 0.399 nan 8.380 nan 0.000 0.519 44 P HA -0.121 nan 4.420 nan 0.000 0.218 44 P C 0.795 178.012 177.300 -0.138 0.000 1.149 44 P CA 1.063 64.028 63.100 -0.224 0.000 0.817 44 P CB 0.250 31.919 31.700 -0.052 0.000 0.785 45 S N -1.067 114.574 115.700 -0.098 0.000 2.522 45 S HA 0.229 4.699 4.470 0.000 0.000 0.227 45 S C 1.218 175.834 174.600 0.027 0.000 0.986 45 S CA -0.070 58.116 58.200 -0.024 0.000 0.929 45 S CB -0.826 62.382 63.200 0.014 0.000 0.769 45 S HN 0.191 nan 8.310 nan 0.000 0.529 46 A N 1.177 123.976 122.820 -0.034 0.000 2.388 46 A HA 0.506 4.826 4.320 0.000 0.000 0.257 46 A C 0.286 177.869 177.584 -0.002 0.000 1.095 46 A CA -0.324 51.735 52.037 0.036 0.000 0.791 46 A CB 0.028 19.014 19.000 -0.023 0.000 1.029 46 A HN 0.523 nan 8.150 nan 0.000 0.489 47 H N 0.131 119.191 119.070 -0.017 0.000 2.652 47 H HA 0.215 4.771 4.556 0.000 0.000 0.274 47 H C 0.869 176.194 175.328 -0.004 0.000 1.021 47 H CA 0.997 57.040 56.048 -0.007 0.000 1.187 47 H CB 0.465 30.224 29.762 -0.006 0.000 1.505 47 H HN 0.793 nan 8.280 nan 0.000 0.530 48 T N -2.501 112.107 114.554 0.090 0.000 2.831 48 T HA 0.861 5.211 4.350 0.000 0.000 0.287 48 T C -0.642 174.076 174.700 0.030 0.000 1.070 48 T CA -0.676 61.455 62.100 0.051 0.000 1.010 48 T CB 2.311 71.205 68.868 0.043 0.000 1.264 48 T HN 0.091 nan 8.240 nan 0.000 0.532 49 A N 0.396 123.231 122.820 0.024 0.000 2.486 49 A HA 0.768 5.088 4.320 0.000 0.000 0.300 49 A C -0.667 176.930 177.584 0.022 0.000 1.048 49 A CA -0.801 51.251 52.037 0.024 0.000 0.696 49 A CB 1.767 20.784 19.000 0.028 0.000 1.278 49 A HN 0.818 nan 8.150 nan 0.000 0.405 50 S N 0.316 116.031 115.700 0.025 0.000 2.561 50 S HA 0.665 5.135 4.470 0.000 0.000 0.303 50 S C -0.840 173.778 174.600 0.030 0.000 1.110 50 S CA -0.443 57.774 58.200 0.028 0.000 1.034 50 S CB 1.496 64.713 63.200 0.030 0.000 1.010 50 S HN 0.767 nan 8.310 nan 0.000 0.482 51 V N 2.417 122.352 119.914 0.035 0.000 2.656 51 V HA 0.978 5.098 4.120 0.000 0.000 0.307 51 V C 0.493 176.619 176.094 0.054 0.000 1.051 51 V CA -0.265 62.056 62.300 0.035 0.000 0.893 51 V CB 1.665 33.507 31.823 0.031 0.000 0.999 51 V HN 1.025 nan 8.190 nan 0.000 0.426 52 G N 1.977 110.801 108.800 0.040 0.000 2.554 52 G HA2 0.589 4.549 3.960 0.000 0.000 0.306 52 G HA3 0.589 4.549 3.960 0.000 0.000 0.306 52 G C -2.037 172.866 174.900 0.004 0.000 1.320 52 G CA -0.322 44.811 45.100 0.055 0.000 0.800 52 G HN 0.833 nan 8.290 nan 0.000 0.481 53 V N -0.202 119.708 119.914 -0.008 0.000 2.588 53 V HA 0.731 4.851 4.120 0.000 0.000 0.304 53 V C -1.009 174.932 176.094 -0.255 0.000 1.042 53 V CA -0.623 61.574 62.300 -0.172 0.000 0.877 53 V CB 1.643 33.320 31.823 -0.243 0.000 0.996 53 V HN 0.755 nan 8.190 nan 0.000 0.425 54 V N 7.584 127.309 119.914 -0.314 0.000 2.384 54 V HA 0.545 4.665 4.120 0.000 0.000 0.287 54 V C -0.504 175.419 176.094 -0.284 0.000 1.020 54 V CA -0.444 61.742 62.300 -0.189 0.000 0.850 54 V CB 1.396 33.171 31.823 -0.079 0.000 0.987 54 V HN 0.747 nan 8.190 nan 0.000 0.436 55 F N 1.724 121.754 119.950 0.134 0.000 2.422 55 F HA 0.552 5.079 4.527 0.000 0.000 0.333 55 F C 1.390 177.303 175.800 0.187 0.000 1.095 55 F CA -0.451 57.632 58.000 0.140 0.000 1.038 55 F CB 1.532 40.637 39.000 0.175 0.000 1.156 55 F HN 0.572 nan 8.300 nan 0.000 0.483 56 G N 1.324 110.323 108.800 0.333 0.000 3.375 56 G HA2 0.242 4.202 3.960 0.000 0.000 0.247 56 G HA3 0.242 4.202 3.960 0.000 0.000 0.247 56 G C -0.355 174.698 174.900 0.255 0.000 1.343 56 G CA -0.001 45.254 45.100 0.259 0.000 1.368 56 G HN 0.431 nan 8.290 nan 0.000 0.549 57 S N -1.446 114.428 115.700 0.290 0.000 2.571 57 S HA 0.771 5.241 4.470 0.000 0.000 0.284 57 S C 0.312 175.025 174.600 0.187 0.000 1.128 57 S CA -0.215 58.096 58.200 0.184 0.000 0.970 57 S CB 2.145 65.390 63.200 0.076 0.000 1.039 57 S HN 0.537 nan 8.310 nan 0.000 0.485 58 G N 0.882 109.738 108.800 0.093 0.000 3.183 58 G HA2 0.652 4.612 3.960 0.000 0.000 0.247 58 G HA3 0.652 4.612 3.960 0.000 0.000 0.247 58 G C 0.771 175.651 174.900 -0.033 0.000 1.211 58 G CA 0.021 45.129 45.100 0.015 0.000 0.835 58 G HN 0.739 nan 8.290 nan 0.000 0.604 59 A N -0.580 122.171 122.820 -0.115 0.000 2.019 59 A HA 0.287 4.607 4.320 0.000 0.000 0.219 59 A C 2.462 179.982 177.584 -0.107 0.000 1.164 59 A CA 2.447 54.402 52.037 -0.137 0.000 0.644 59 A CB -0.752 18.140 19.000 -0.180 0.000 0.805 59 A HN 1.458 nan 8.150 nan 0.000 0.449 60 A N -0.335 122.424 122.820 -0.103 0.000 2.209 60 A HA -0.040 4.280 4.320 0.000 0.000 0.212 60 A C 1.451 179.018 177.584 -0.029 0.000 1.158 60 A CA 1.003 52.987 52.037 -0.088 0.000 0.742 60 A CB -0.376 18.557 19.000 -0.112 0.000 0.790 60 A HN 0.589 nan 8.150 nan 0.000 0.472 61 N N -0.124 118.573 118.700 -0.005 0.000 2.203 61 N HA 0.069 4.809 4.740 0.000 0.000 0.207 61 N C -0.144 175.419 175.510 0.087 0.000 1.130 61 N CA 0.106 53.171 53.050 0.026 0.000 0.861 61 N CB 0.637 39.083 38.487 -0.068 0.000 1.005 61 N HN 0.643 nan 8.380 nan 0.000 0.507 62 E N 0.879 121.114 120.200 0.059 0.000 2.446 62 E HA 0.246 4.596 4.350 0.000 0.000 0.251 62 E C -0.390 176.237 176.600 0.045 0.000 1.087 62 E CA -0.737 55.705 56.400 0.071 0.000 0.937 62 E CB 0.729 30.404 29.700 -0.042 0.000 1.254 62 E HN 0.222 nan 8.360 nan 0.000 0.479 63 N N -1.517 117.210 118.700 0.045 0.000 2.453 63 N HA 0.295 5.035 4.740 0.000 0.000 0.290 63 N C -2.628 172.855 175.510 -0.044 0.000 1.250 63 N CA -1.666 51.407 53.050 0.040 0.000 0.815 63 N CB 0.954 39.513 38.487 0.121 0.000 1.381 63 N HN -0.052 nan 8.380 nan 0.000 0.510 64 P HA -0.088 nan 4.420 nan 0.000 0.223 64 P C 0.019 176.975 177.300 -0.573 0.000 1.144 64 P CA 1.279 64.142 63.100 -0.394 0.000 0.783 64 P CB -0.106 31.261 31.700 -0.555 0.000 0.771 65 Y N -0.981 119.319 120.300 -0.001 0.000 2.509 65 Y HA 0.095 4.645 4.550 0.000 0.000 0.270 65 Y C 1.704 177.601 175.900 -0.005 0.000 1.103 65 Y CA 0.541 58.640 58.100 -0.001 0.000 1.278 65 Y CB -0.827 37.636 38.460 0.006 0.000 1.087 65 Y HN 0.122 nan 8.280 nan 0.000 0.542 66 N N -0.817 117.933 118.700 0.083 0.000 2.204 66 N HA 0.009 4.749 4.740 0.000 0.000 0.219 66 N C -0.166 175.315 175.510 -0.048 0.000 1.151 66 N CA -0.274 52.798 53.050 0.036 0.000 0.867 66 N CB -0.072 38.458 38.487 0.070 0.000 1.043 66 N HN -0.054 nan 8.380 nan 0.000 0.516 67 N N 0.951 119.607 118.700 -0.073 0.000 2.414 67 N HA 0.130 4.870 4.740 0.000 0.000 0.268 67 N C 1.015 176.451 175.510 -0.124 0.000 1.286 67 N CA 1.846 54.827 53.050 -0.116 0.000 0.896 67 N CB 0.184 38.592 38.487 -0.132 0.000 1.093 67 N HN 0.512 nan 8.380 nan 0.000 0.480 68 G N 1.461 110.168 108.800 -0.156 0.000 2.229 68 G HA2 -0.249 3.711 3.960 0.000 0.000 0.189 68 G HA3 -0.249 3.711 3.960 0.000 0.000 0.189 68 G C 0.811 175.617 174.900 -0.156 0.000 1.000 68 G CA 0.087 45.098 45.100 -0.147 0.000 0.663 68 G HN 0.611 nan 8.290 nan 0.000 0.493 69 V N 1.297 121.086 119.914 -0.208 0.000 2.343 69 V HA -0.120 4.000 4.120 0.000 0.000 0.247 69 V C 2.618 178.593 176.094 -0.197 0.000 1.051 69 V CA 3.497 65.656 62.300 -0.235 0.000 1.036 69 V CB -0.342 31.292 31.823 -0.314 0.000 0.654 69 V HN 0.438 nan 8.190 nan 0.000 0.451 70 S N 0.604 116.109 115.700 -0.325 0.000 2.368 70 S HA -0.192 4.278 4.470 0.000 0.000 0.225 70 S C 1.863 176.516 174.600 0.088 0.000 1.030 70 S CA 1.729 59.873 58.200 -0.093 0.000 0.999 70 S CB -0.646 62.445 63.200 -0.181 0.000 0.844 70 S HN 0.757 nan 8.310 nan 0.000 0.459 71 N N 1.287 119.969 118.700 -0.031 0.000 2.223 71 N HA -0.041 4.699 4.740 0.000 0.000 0.185 71 N C 1.528 177.060 175.510 0.036 0.000 1.016 71 N CA 0.671 53.711 53.050 -0.017 0.000 0.863 71 N CB -0.428 38.003 38.487 -0.094 0.000 0.983 71 N HN 0.212 nan 8.380 nan 0.000 0.429 72 L N -0.824 120.401 121.223 0.004 0.000 2.109 72 L HA 0.069 4.409 4.340 0.000 0.000 0.207 72 L C 1.764 178.683 176.870 0.082 0.000 1.086 72 L CA 1.279 56.102 54.840 -0.029 0.000 0.760 72 L CB -0.798 41.188 42.059 -0.122 0.000 0.910 72 L HN 0.278 nan 8.230 nan 0.000 0.437 73 W N 0.334 121.734 121.300 0.166 0.000 2.355 73 W HA -0.233 4.427 4.660 -0.000 0.000 0.309 73 W C 2.719 179.490 176.519 0.420 0.000 1.206 73 W CA 1.605 59.139 57.345 0.315 0.000 1.284 73 W CB -0.096 29.617 29.460 0.421 0.000 1.145 73 W HN 0.091 nan 8.180 nan 0.000 0.502 74 K N 0.546 121.315 120.400 0.615 0.000 2.044 74 K HA -0.240 4.080 4.320 0.000 0.000 0.210 74 K C 1.575 178.438 176.600 0.439 0.000 1.049 74 K CA 1.912 58.500 56.287 0.500 0.000 0.927 74 K CB -0.639 31.988 32.500 0.213 0.000 0.713 74 K HN 0.188 nan 8.250 nan 0.000 0.443 75 N N 0.789 119.656 118.700 0.279 0.000 2.331 75 N HA -0.109 4.631 4.740 0.000 0.000 0.180 75 N C 1.988 177.621 175.510 0.205 0.000 1.019 75 N CA 1.424 54.587 53.050 0.188 0.000 0.881 75 N CB -0.132 38.400 38.487 0.073 0.000 0.972 75 N HN 0.419 nan 8.380 nan 0.000 0.435 76 I N -1.860 118.870 120.570 0.266 0.000 2.617 76 I HA -0.042 4.128 4.170 0.000 0.000 0.256 76 I C 2.021 178.345 176.117 0.345 0.000 1.167 76 I CA 0.912 62.360 61.300 0.246 0.000 1.469 76 I CB -0.544 37.580 38.000 0.208 0.000 1.098 76 I HN -0.152 nan 8.210 nan 0.000 0.436 77 F N 1.643 121.792 119.950 0.331 0.000 2.259 77 F HA 0.124 4.651 4.527 0.000 0.000 0.298 77 F C 1.644 177.594 175.800 0.250 0.000 1.088 77 F CA 1.437 59.630 58.000 0.321 0.000 1.358 77 F CB 0.012 39.287 39.000 0.458 0.000 1.040 77 F HN 0.005 nan 8.300 nan 0.000 0.505 78 L N -0.293 121.074 121.223 0.240 0.000 2.628 78 L HA 0.140 4.480 4.340 0.000 0.000 0.229 78 L C 1.133 178.029 176.870 0.044 0.000 1.137 78 L CA -0.202 54.685 54.840 0.079 0.000 0.909 78 L CB -0.635 41.517 42.059 0.155 0.000 1.137 78 L HN 0.013 nan 8.230 nan 0.000 0.470 79 S N 0.523 116.262 115.700 0.066 0.000 2.566 79 S HA -0.066 4.404 4.470 0.000 0.000 0.280 79 S C 1.408 176.019 174.600 0.018 0.000 1.343 79 S CA -0.072 58.157 58.200 0.047 0.000 1.036 79 S CB 1.122 64.363 63.200 0.068 0.000 0.866 79 S HN 0.350 nan 8.310 nan 0.000 0.526 80 K N 2.528 122.936 120.400 0.014 0.000 2.044 80 K HA -0.197 4.123 4.320 0.000 0.000 0.210 80 K C 1.790 178.397 176.600 0.011 0.000 1.049 80 K CA 2.292 58.582 56.287 0.006 0.000 0.927 80 K CB -0.270 32.233 32.500 0.005 0.000 0.713 80 K HN 0.801 nan 8.250 nan 0.000 0.443 81 E N 0.101 120.314 120.200 0.022 0.000 2.058 81 E HA -0.229 4.121 4.350 0.000 0.000 0.194 81 E C 1.988 178.613 176.600 0.042 0.000 0.997 81 E CA 1.518 57.936 56.400 0.029 0.000 0.801 81 E CB -0.216 29.504 29.700 0.033 0.000 0.746 81 E HN 0.339 nan 8.360 nan 0.000 0.450 82 N N 0.023 118.750 118.700 0.045 0.000 2.188 82 N HA -0.068 4.672 4.740 0.000 0.000 0.184 82 N C 1.656 177.227 175.510 0.101 0.000 1.018 82 N CA 1.110 54.210 53.050 0.084 0.000 0.858 82 N CB 0.084 38.589 38.487 0.029 0.000 0.989 82 N HN -0.062 nan 8.380 nan 0.000 0.426 83 S N -0.317 115.377 115.700 -0.009 0.000 2.387 83 S HA 0.049 4.519 4.470 0.000 0.000 0.226 83 S C 1.983 176.551 174.600 -0.053 0.000 1.026 83 S CA 0.817 58.971 58.200 -0.076 0.000 0.972 83 S CB -0.336 62.821 63.200 -0.071 0.000 0.814 83 S HN 0.526 nan 8.310 nan 0.000 0.477 84 A N 1.384 124.198 122.820 -0.010 0.000 1.877 84 A HA -0.047 4.273 4.320 0.000 0.000 0.216 84 A C 2.322 179.913 177.584 0.012 0.000 1.186 84 A CA 1.483 53.518 52.037 -0.003 0.000 0.620 84 A CB -0.980 18.024 19.000 0.008 0.000 0.822 84 A HN 0.325 nan 8.150 nan 0.000 0.443 85 V N -0.089 119.862 119.914 0.061 0.000 2.287 85 V HA -0.286 3.834 4.120 0.000 0.000 0.248 85 V C 3.062 179.212 176.094 0.092 0.000 1.053 85 V CA 2.108 64.476 62.300 0.114 0.000 1.027 85 V CB -1.260 30.684 31.823 0.202 0.000 0.646 85 V HN 0.628 nan 8.190 nan 0.000 0.447 86 A N -0.190 122.629 122.820 -0.002 0.000 1.902 86 A HA -0.079 4.241 4.320 0.000 0.000 0.217 86 A C 2.414 179.882 177.584 -0.192 0.000 1.181 86 A CA 2.002 53.843 52.037 -0.326 0.000 0.623 86 A CB -0.763 17.752 19.000 -0.808 0.000 0.818 86 A HN 0.578 nan 8.150 nan 0.000 0.443 87 A N -0.203 122.542 122.820 -0.125 0.000 1.933 87 A HA -0.135 4.185 4.320 0.000 0.000 0.218 87 A C 2.053 179.607 177.584 -0.050 0.000 1.175 87 A CA 1.658 53.645 52.037 -0.084 0.000 0.628 87 A CB -0.359 18.604 19.000 -0.061 0.000 0.814 87 A HN 0.379 nan 8.150 nan 0.000 0.444 88 K N -0.351 120.031 120.400 -0.029 0.000 2.152 88 K HA -0.155 4.165 4.320 0.000 0.000 0.206 88 K C 1.429 178.022 176.600 -0.012 0.000 1.048 88 K CA 1.501 57.782 56.287 -0.011 0.000 0.933 88 K CB -0.144 32.360 32.500 0.007 0.000 0.721 88 K HN 0.460 nan 8.250 nan 0.000 0.447 89 E N -0.408 119.780 120.200 -0.020 0.000 2.489 89 E HA 0.056 4.406 4.350 0.000 0.000 0.193 89 E C 0.369 176.948 176.600 -0.036 0.000 1.057 89 E CA 0.318 56.707 56.400 -0.018 0.000 0.866 89 E CB 0.148 29.844 29.700 -0.006 0.000 0.916 89 E HN 0.430 nan 8.360 nan 0.000 0.500 90 G N 0.516 109.288 108.800 -0.048 0.000 2.225 90 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 90 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 90 G C -0.464 174.394 174.900 -0.070 0.000 1.060 90 G CA 0.272 45.344 45.100 -0.048 0.000 0.833 90 G HN 0.101 nan 8.290 nan 0.000 0.498 91 L N -0.057 121.096 121.223 -0.117 0.000 2.333 91 L HA 0.941 5.281 4.340 0.000 0.000 0.269 91 L C 0.426 177.187 176.870 -0.182 0.000 1.010 91 L CA -0.659 54.083 54.840 -0.163 0.000 0.818 91 L CB 1.925 43.825 42.059 -0.264 0.000 1.306 91 L HN 0.667 nan 8.230 nan 0.000 0.430 92 A N 3.058 125.787 122.820 -0.151 0.000 2.343 92 A HA 0.838 5.158 4.320 0.000 0.000 0.316 92 A C -1.042 176.469 177.584 -0.122 0.000 1.104 92 A CA -0.498 51.465 52.037 -0.122 0.000 0.768 92 A CB 0.763 19.725 19.000 -0.062 0.000 1.213 92 A HN 0.610 nan 8.150 nan 0.000 0.456 93 L N 1.556 122.705 121.223 -0.124 0.000 2.322 93 L HA 0.672 5.012 4.340 0.000 0.000 0.279 93 L C 0.099 177.022 176.870 0.087 0.000 1.036 93 L CA -0.319 54.493 54.840 -0.046 0.000 0.807 93 L CB 1.830 43.757 42.059 -0.220 0.000 1.226 93 L HN 0.658 nan 8.230 nan 0.000 0.433 94 S N 0.967 116.798 115.700 0.218 0.000 2.540 94 S HA 0.624 5.094 4.470 0.000 0.000 0.275 94 S C -1.014 173.719 174.600 0.223 0.000 1.123 94 S CA -0.613 57.694 58.200 0.177 0.000 0.907 94 S CB 2.141 65.400 63.200 0.099 0.000 1.081 94 S HN 0.592 nan 8.310 nan 0.000 0.476 95 S N 2.291 118.069 115.700 0.130 0.000 2.546 95 S HA 0.577 5.047 4.470 0.000 0.000 0.272 95 S C -1.870 172.686 174.600 -0.073 0.000 1.140 95 S CA -0.755 57.424 58.200 -0.035 0.000 0.920 95 S CB 1.030 64.244 63.200 0.023 0.000 1.083 95 S HN 0.755 nan 8.310 nan 0.000 0.476 96 N N 4.753 123.361 118.700 -0.153 0.000 2.352 96 N HA 0.351 5.091 4.740 0.000 0.000 0.291 96 N C -1.438 173.947 175.510 -0.209 0.000 1.040 96 N CA -0.512 52.465 53.050 -0.121 0.000 0.864 96 N CB 0.956 39.421 38.487 -0.035 0.000 1.440 96 N HN 0.522 nan 8.380 nan 0.000 0.483 97 I N 2.251 122.699 120.570 -0.204 0.000 2.312 97 I HA 0.212 4.382 4.170 0.000 0.000 0.290 97 I C 0.836 176.755 176.117 -0.329 0.000 1.008 97 I CA -0.158 61.002 61.300 -0.234 0.000 1.226 97 I CB 0.473 38.381 38.000 -0.154 0.000 1.371 97 I HN 0.428 nan 8.210 nan 0.000 0.468 98 S N 5.789 121.179 115.700 -0.516 0.000 2.776 98 S HA 0.516 4.986 4.470 0.000 0.000 0.306 98 S C 1.280 175.658 174.600 -0.371 0.000 1.114 98 S CA -0.502 57.350 58.200 -0.579 0.000 0.973 98 S CB 1.615 64.031 63.200 -1.307 0.000 1.250 98 S HN 0.613 nan 8.310 nan 0.000 0.549 99 R N -0.017 120.327 120.500 -0.260 0.000 2.066 99 R HA 0.096 4.436 4.340 0.000 0.000 0.224 99 R C 0.701 176.945 176.300 -0.094 0.000 1.122 99 R CA 1.276 57.254 56.100 -0.203 0.000 0.974 99 R CB -0.244 29.861 30.300 -0.325 0.000 0.871 99 R HN 0.570 nan 8.270 nan 0.000 0.435 100 D N -0.443 119.980 120.400 0.039 0.000 2.355 100 D HA 0.057 4.697 4.640 0.000 0.000 0.206 100 D C 0.333 176.791 176.300 0.263 0.000 1.010 100 D CA 0.553 54.657 54.000 0.174 0.000 0.875 100 D CB 0.438 41.418 40.800 0.301 0.000 0.966 100 D HN 0.080 nan 8.370 nan 0.000 0.512 101 F N -0.628 119.373 119.950 0.084 0.000 2.706 101 F HA 0.666 5.193 4.527 -0.000 0.000 0.328 101 F C -1.019 174.839 175.800 0.096 0.000 1.123 101 F CA -1.216 56.845 58.000 0.101 0.000 0.978 101 F CB 1.615 40.664 39.000 0.081 0.000 1.404 101 F HN -0.383 nan 8.300 nan 0.000 0.497 102 Q N 1.402 121.388 119.800 0.310 0.000 2.295 102 Q HA 0.569 4.909 4.340 0.000 0.000 0.268 102 Q C -1.779 174.333 176.000 0.186 0.000 1.010 102 Q CA -0.645 55.247 55.803 0.148 0.000 0.856 102 Q CB 2.368 31.289 28.738 0.304 0.000 1.349 102 Q HN 1.058 nan 8.270 nan 0.000 0.412 103 S N 2.120 117.750 115.700 -0.117 0.000 2.599 103 S HA 0.754 5.224 4.470 0.000 0.000 0.294 103 S C -1.494 172.708 174.600 -0.663 0.000 1.094 103 S CA -0.460 57.639 58.200 -0.169 0.000 0.931 103 S CB 1.152 64.372 63.200 0.033 0.000 1.093 103 S HN 0.543 nan 8.310 nan 0.000 0.488 104 Y N 0.664 120.930 120.300 -0.058 0.000 2.317 104 Y HA 0.575 5.125 4.550 0.000 0.000 0.325 104 Y C -0.950 174.916 175.900 -0.056 0.000 1.066 104 Y CA -0.704 57.244 58.100 -0.253 0.000 1.203 104 Y CB 1.093 39.212 38.460 -0.569 0.000 1.127 104 Y HN 0.615 nan 8.280 nan 0.000 0.451 105 I N 3.134 123.808 120.570 0.174 0.000 2.603 105 I HA 0.636 4.806 4.170 0.000 0.000 0.300 105 I C -0.724 175.525 176.117 0.219 0.000 1.017 105 I CA -0.975 60.427 61.300 0.170 0.000 1.098 105 I CB 2.072 40.130 38.000 0.095 0.000 1.279 105 I HN 0.215 nan 8.210 nan 0.000 0.437 106 V N 3.668 123.664 119.914 0.135 0.000 2.487 106 V HA 0.558 4.678 4.120 0.000 0.000 0.298 106 V C -0.358 175.742 176.094 0.010 0.000 1.028 106 V CA -0.566 61.761 62.300 0.045 0.000 0.860 106 V CB 1.673 33.508 31.823 0.019 0.000 0.991 106 V HN 0.742 nan 8.190 nan 0.000 0.427 107 S N 2.981 118.668 115.700 -0.022 0.000 2.501 107 S HA 0.902 5.372 4.470 0.000 0.000 0.301 107 S C -0.117 174.464 174.600 -0.033 0.000 1.096 107 S CA -0.519 57.672 58.200 -0.014 0.000 1.063 107 S CB 1.803 65.000 63.200 -0.005 0.000 1.042 107 S HN 1.103 nan 8.310 nan 0.000 0.494 108 S N 1.944 117.635 115.700 -0.014 0.000 2.661 108 S HA 0.597 5.067 4.470 0.000 0.000 0.268 108 S C -1.285 173.316 174.600 0.003 0.000 1.162 108 S CA -0.988 57.203 58.200 -0.015 0.000 0.817 108 S CB 0.222 63.410 63.200 -0.020 0.000 1.141 108 S HN 0.341 nan 8.310 nan 0.000 0.477 109 L N 2.355 123.581 121.223 0.005 0.000 2.473 109 L HA 0.340 4.680 4.340 0.000 0.000 0.268 109 L C -0.874 176.004 176.870 0.014 0.000 1.215 109 L CA -1.525 53.324 54.840 0.015 0.000 0.823 109 L CB -0.343 41.724 42.059 0.014 0.000 1.099 109 L HN 0.639 nan 8.230 nan 0.000 0.483 110 P HA -0.124 nan 4.420 nan 0.000 0.221 110 P C 1.207 178.515 177.300 0.015 0.000 1.145 110 P CA 1.439 64.549 63.100 0.018 0.000 0.795 110 P CB 0.329 32.036 31.700 0.013 0.000 0.775 111 G N -0.154 108.652 108.800 0.010 0.000 2.426 111 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 111 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 111 G C 1.329 176.234 174.900 0.007 0.000 1.156 111 G CA 0.186 45.291 45.100 0.008 0.000 0.802 111 G HN 0.231 nan 8.290 nan 0.000 0.534 112 S N 0.439 116.143 115.700 0.007 0.000 2.803 112 S HA 0.062 4.532 4.470 0.000 0.000 0.228 112 S C 1.947 176.552 174.600 0.008 0.000 0.953 112 S CA 0.583 58.787 58.200 0.006 0.000 0.983 112 S CB -0.011 63.189 63.200 0.000 0.000 0.784 112 S HN 0.421 nan 8.310 nan 0.000 0.498 113 T N 1.386 115.946 114.554 0.010 0.000 2.881 113 T HA -0.164 4.186 4.350 0.000 0.000 0.270 113 T C 1.423 176.132 174.700 0.015 0.000 1.068 113 T CA 1.616 63.724 62.100 0.013 0.000 1.131 113 T CB -0.270 68.606 68.868 0.013 0.000 0.871 113 T HN 0.473 nan 8.240 nan 0.000 0.479 114 D N -0.437 119.972 120.400 0.014 0.000 2.234 114 D HA 0.024 4.664 4.640 0.000 0.000 0.205 114 D C 2.130 178.448 176.300 0.029 0.000 0.962 114 D CA 0.699 54.709 54.000 0.017 0.000 0.855 114 D CB 0.048 40.855 40.800 0.012 0.000 0.951 114 D HN 0.186 nan 8.370 nan 0.000 0.500 115 K N -0.265 120.153 120.400 0.029 0.000 2.211 115 K HA 0.058 4.378 4.320 0.000 0.000 0.203 115 K C 2.069 178.710 176.600 0.068 0.000 1.050 115 K CA 0.548 56.861 56.287 0.043 0.000 0.945 115 K CB -0.091 32.425 32.500 0.027 0.000 0.732 115 K HN -0.027 nan 8.250 nan 0.000 0.451 116 S N 0.645 116.376 115.700 0.050 0.000 2.355 116 S HA -0.037 4.433 4.470 0.000 0.000 0.222 116 S C 1.777 176.447 174.600 0.117 0.000 1.031 116 S CA 0.917 59.157 58.200 0.067 0.000 0.993 116 S CB -0.233 62.989 63.200 0.036 0.000 0.859 116 S HN 0.162 nan 8.310 nan 0.000 0.453 117 L N 1.539 122.808 121.223 0.077 0.000 2.079 117 L HA -0.180 4.160 4.340 0.000 0.000 0.210 117 L C 2.132 179.047 176.870 0.075 0.000 1.081 117 L CA 1.122 56.002 54.840 0.067 0.000 0.752 117 L CB -0.620 41.460 42.059 0.035 0.000 0.896 117 L HN 0.225 nan 8.230 nan 0.000 0.433 118 D N -0.473 119.975 120.400 0.080 0.000 2.117 118 D HA -0.228 4.412 4.640 0.000 0.000 0.197 118 D C 1.924 178.271 176.300 0.077 0.000 0.987 118 D CA 1.296 55.336 54.000 0.066 0.000 0.829 118 D CB -0.232 40.607 40.800 0.064 0.000 0.961 118 D HN 0.238 nan 8.370 nan 0.000 0.460 119 F N 1.278 121.220 119.950 -0.012 0.000 2.102 119 F HA -0.152 4.375 4.527 0.000 0.000 0.298 119 F C 2.136 177.914 175.800 -0.037 0.000 1.105 119 F CA 0.875 58.860 58.000 -0.026 0.000 1.239 119 F CB -0.098 38.883 39.000 -0.031 0.000 0.991 119 F HN -0.112 nan 8.300 nan 0.000 0.474 120 L N 0.992 122.336 121.223 0.202 0.000 2.012 120 L HA -0.304 4.036 4.340 0.000 0.000 0.210 120 L C 2.131 178.972 176.870 -0.048 0.000 1.073 120 L CA 2.329 57.211 54.840 0.069 0.000 0.748 120 L CB -1.512 40.614 42.059 0.112 0.000 0.891 120 L HN 0.412 nan 8.230 nan 0.000 0.431 121 N N -0.788 117.912 118.700 0.000 0.000 2.084 121 N HA -0.288 4.452 4.740 0.000 0.000 0.190 121 N C 1.899 177.390 175.510 -0.032 0.000 1.030 121 N CA 1.455 54.510 53.050 0.009 0.000 0.849 121 N CB -0.018 38.479 38.487 0.017 0.000 1.012 121 N HN 0.474 nan 8.380 nan 0.000 0.423 122 Q N 0.435 120.173 119.800 -0.103 0.000 2.030 122 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 122 Q C 1.928 177.820 176.000 -0.180 0.000 0.986 122 Q CA 1.879 57.593 55.803 -0.149 0.000 0.843 122 Q CB -0.035 28.565 28.738 -0.229 0.000 0.904 122 Q HN 0.315 nan 8.270 nan 0.000 0.420 123 S N -0.151 115.346 115.700 -0.338 0.000 2.399 123 S HA -0.069 4.401 4.470 0.000 0.000 0.231 123 S C 0.884 175.458 174.600 -0.044 0.000 1.022 123 S CA 0.850 58.861 58.200 -0.314 0.000 0.983 123 S CB -0.053 62.829 63.200 -0.530 0.000 0.803 123 S HN 0.363 nan 8.310 nan 0.000 0.480 124 F N -0.291 119.627 119.950 -0.054 0.000 2.654 124 F HA 0.524 5.051 4.527 0.000 0.000 0.303 124 F C 1.051 176.836 175.800 -0.025 0.000 1.099 124 F CA -0.941 57.024 58.000 -0.060 0.000 1.270 124 F CB -0.205 38.744 39.000 -0.084 0.000 1.024 124 F HN 0.135 nan 8.300 nan 0.000 0.548 125 I N -2.079 118.579 120.570 0.147 0.000 4.420 125 I HA -0.064 4.106 4.170 0.000 0.000 0.292 125 I C 2.148 178.298 176.117 0.054 0.000 1.153 125 I CA 0.266 61.618 61.300 0.087 0.000 1.315 125 I CB 0.254 38.294 38.000 0.066 0.000 1.616 125 I HN -0.126 nan 8.210 nan 0.000 0.450 126 Q N 1.830 121.648 119.800 0.030 0.000 2.013 126 Q HA 0.037 4.377 4.340 0.000 0.000 0.195 126 Q C 0.701 176.715 176.000 0.024 0.000 0.974 126 Q CA 1.189 57.001 55.803 0.015 0.000 0.826 126 Q CB 0.139 28.870 28.738 -0.011 0.000 0.895 126 Q HN 0.422 nan 8.270 nan 0.000 0.448 127 Q N 0.097 119.907 119.800 0.016 0.000 2.417 127 Q HA 0.065 4.405 4.340 0.000 0.000 0.241 127 Q C 0.089 176.146 176.000 0.097 0.000 1.008 127 Q CA 0.474 56.300 55.803 0.038 0.000 0.901 127 Q CB 1.184 29.927 28.738 0.007 0.000 1.259 127 Q HN 0.104 nan 8.270 nan 0.000 0.489 128 K N -0.337 120.128 120.400 0.109 0.000 3.132 128 K HA 0.131 4.451 4.320 0.000 0.000 0.256 128 K C 0.819 177.495 176.600 0.125 0.000 2.543 128 K CA 0.705 57.082 56.287 0.151 0.000 1.546 128 K CB -0.877 31.692 32.500 0.115 0.000 2.799 128 K HN 0.428 nan 8.250 nan 0.000 0.477 129 A N 1.044 123.910 122.820 0.077 0.000 2.168 129 A HA 0.042 4.362 4.320 0.000 0.000 0.215 129 A C 1.187 178.801 177.584 0.050 0.000 1.152 129 A CA 1.535 53.603 52.037 0.051 0.000 0.716 129 A CB -0.893 18.126 19.000 0.031 0.000 0.794 129 A HN 0.531 nan 8.150 nan 0.000 0.465 130 N N 0.047 118.783 118.700 0.059 0.000 2.109 130 N HA -0.001 4.739 4.740 0.000 0.000 0.188 130 N C 1.403 176.954 175.510 0.067 0.000 1.034 130 N CA 1.335 54.415 53.050 0.050 0.000 0.846 130 N CB -0.240 38.269 38.487 0.037 0.000 1.010 130 N HN 0.412 nan 8.380 nan 0.000 0.425 131 L N 0.265 121.549 121.223 0.100 0.000 2.341 131 L HA 0.098 4.438 4.340 0.000 0.000 0.214 131 L C 0.960 177.903 176.870 0.122 0.000 1.115 131 L CA 0.503 55.420 54.840 0.129 0.000 0.820 131 L CB -0.108 42.072 42.059 0.201 0.000 0.944 131 L HN 0.191 nan 8.230 nan 0.000 0.452 132 L N 0.367 121.650 121.223 0.099 0.000 2.737 132 L HA 0.123 4.463 4.340 0.000 0.000 0.236 132 L C 1.080 177.962 176.870 0.020 0.000 1.219 132 L CA -0.432 54.431 54.840 0.038 0.000 1.021 132 L CB -0.383 41.670 42.059 -0.010 0.000 1.291 132 L HN 0.221 nan 8.230 nan 0.000 0.470 133 S N -2.105 113.629 115.700 0.057 0.000 2.593 133 S HA 0.121 4.591 4.470 0.000 0.000 0.269 133 S C 1.382 176.027 174.600 0.075 0.000 1.334 133 S CA -0.447 57.781 58.200 0.046 0.000 1.015 133 S CB 1.637 64.866 63.200 0.047 0.000 0.912 133 S HN 0.185 nan 8.310 nan 0.000 0.541 134 S N 1.918 117.651 115.700 0.055 0.000 2.365 134 S HA -0.124 4.346 4.470 0.000 0.000 0.225 134 S C 2.157 176.821 174.600 0.106 0.000 1.039 134 S CA 1.745 59.994 58.200 0.082 0.000 1.033 134 S CB -0.734 62.493 63.200 0.046 0.000 0.887 134 S HN 0.770 nan 8.310 nan 0.000 0.447 135 S N 1.332 117.073 115.700 0.068 0.000 2.387 135 S HA -0.039 4.431 4.470 0.000 0.000 0.226 135 S C 1.795 176.425 174.600 0.051 0.000 1.026 135 S CA 0.952 59.183 58.200 0.051 0.000 0.972 135 S CB -0.411 62.809 63.200 0.033 0.000 0.814 135 S HN 0.514 nan 8.310 nan 0.000 0.477 136 N N 0.906 119.648 118.700 0.070 0.000 2.171 136 N HA -0.011 4.729 4.740 0.000 0.000 0.184 136 N C 1.443 176.994 175.510 0.069 0.000 1.021 136 N CA 1.006 54.094 53.050 0.063 0.000 0.854 136 N CB -0.392 38.140 38.487 0.075 0.000 0.994 136 N HN 0.344 nan 8.380 nan 0.000 0.426 137 F N 1.639 121.569 119.950 -0.033 0.000 2.102 137 F HA -0.051 4.476 4.527 0.000 0.000 0.298 137 F C 2.119 177.887 175.800 -0.052 0.000 1.105 137 F CA 1.378 59.342 58.000 -0.061 0.000 1.239 137 F CB -0.198 38.754 39.000 -0.080 0.000 0.991 137 F HN 0.014 nan 8.300 nan 0.000 0.474 138 E N 0.728 120.898 120.200 -0.049 0.000 2.077 138 E HA -0.170 4.180 4.350 0.000 0.000 0.193 138 E C 2.429 178.925 176.600 -0.173 0.000 0.989 138 E CA 1.203 57.516 56.400 -0.146 0.000 0.800 138 E CB -0.941 28.769 29.700 0.015 0.000 0.746 138 E HN 0.508 nan 8.360 nan 0.000 0.452 139 A N 0.752 123.513 122.820 -0.098 0.000 1.930 139 A HA -0.129 4.191 4.320 0.000 0.000 0.217 139 A C 2.439 179.954 177.584 -0.114 0.000 1.175 139 A CA 1.948 53.937 52.037 -0.080 0.000 0.627 139 A CB -0.761 18.217 19.000 -0.037 0.000 0.815 139 A HN 0.226 nan 8.150 nan 0.000 0.443 140 T N -0.474 113.991 114.554 -0.149 0.000 2.777 140 T HA -0.103 4.247 4.350 0.000 0.000 0.266 140 T C 1.978 176.538 174.700 -0.233 0.000 1.040 140 T CA 1.555 63.563 62.100 -0.153 0.000 1.141 140 T CB -0.145 68.648 68.868 -0.124 0.000 0.868 140 T HN 0.612 nan 8.240 nan 0.000 0.444 141 K N 1.316 121.471 120.400 -0.409 0.000 2.032 141 K HA -0.141 4.179 4.320 0.000 0.000 0.209 141 K C 2.363 178.822 176.600 -0.236 0.000 1.048 141 K CA 1.464 57.495 56.287 -0.428 0.000 0.927 141 K CB -0.115 31.982 32.500 -0.672 0.000 0.712 141 K HN 0.168 nan 8.250 nan 0.000 0.441 142 K N 0.197 120.483 120.400 -0.190 0.000 2.097 142 K HA -0.136 4.184 4.320 0.000 0.000 0.206 142 K C 2.195 178.741 176.600 -0.091 0.000 1.049 142 K CA 1.604 57.821 56.287 -0.115 0.000 0.933 142 K CB -0.164 32.283 32.500 -0.089 0.000 0.717 142 K HN 0.121 nan 8.250 nan 0.000 0.442 143 S N 0.261 115.904 115.700 -0.094 0.000 2.355 143 S HA -0.109 4.361 4.470 0.000 0.000 0.222 143 S C 1.986 176.547 174.600 -0.065 0.000 1.031 143 S CA 1.348 59.508 58.200 -0.067 0.000 0.993 143 S CB -0.303 62.863 63.200 -0.057 0.000 0.859 143 S HN 0.343 nan 8.310 nan 0.000 0.453 144 V N -0.092 119.771 119.914 -0.086 0.000 2.667 144 V HA 0.040 4.160 4.120 0.000 0.000 0.252 144 V C 2.170 178.219 176.094 -0.075 0.000 1.065 144 V CA 1.206 63.458 62.300 -0.081 0.000 1.083 144 V CB -0.841 30.925 31.823 -0.095 0.000 0.692 144 V HN 0.379 nan 8.190 nan 0.000 0.468 145 L N 0.729 121.904 121.223 -0.080 0.000 2.056 145 L HA -0.038 4.302 4.340 0.000 0.000 0.207 145 L C 2.646 179.492 176.870 -0.040 0.000 1.078 145 L CA 2.401 57.203 54.840 -0.062 0.000 0.749 145 L CB -1.070 40.948 42.059 -0.068 0.000 0.901 145 L HN 0.464 nan 8.230 nan 0.000 0.433 146 K N -1.242 119.135 120.400 -0.038 0.000 2.155 146 K HA -0.193 4.127 4.320 0.000 0.000 0.203 146 K C 2.120 178.712 176.600 -0.014 0.000 1.052 146 K CA 1.029 57.302 56.287 -0.024 0.000 0.948 146 K CB 0.071 32.555 32.500 -0.025 0.000 0.728 146 K HN 0.347 nan 8.250 nan 0.000 0.448 147 Q N 0.168 119.954 119.800 -0.022 0.000 1.993 147 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 147 Q C 1.939 177.943 176.000 0.008 0.000 0.984 147 Q CA 1.863 57.657 55.803 -0.015 0.000 0.837 147 Q CB 0.094 28.809 28.738 -0.038 0.000 0.902 147 Q HN 0.162 nan 8.270 nan 0.000 0.423 148 V N 0.948 120.854 119.914 -0.014 0.000 2.407 148 V HA -0.279 3.841 4.120 0.000 0.000 0.248 148 V C 2.356 178.498 176.094 0.080 0.000 1.055 148 V CA 2.126 64.432 62.300 0.011 0.000 1.049 148 V CB -0.670 31.129 31.823 -0.040 0.000 0.662 148 V HN 0.489 nan 8.190 nan 0.000 0.455 149 Q N -0.291 119.531 119.800 0.036 0.000 2.084 149 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 149 Q C 1.922 177.941 176.000 0.032 0.000 0.978 149 Q CA 1.971 57.793 55.803 0.031 0.000 0.844 149 Q CB -0.088 28.654 28.738 0.007 0.000 0.898 149 Q HN 0.625 nan 8.270 nan 0.000 0.426 150 D N -0.192 120.227 120.400 0.031 0.000 2.144 150 D HA -0.144 4.496 4.640 0.000 0.000 0.200 150 D C 1.550 177.854 176.300 0.006 0.000 0.978 150 D CA 0.803 54.808 54.000 0.008 0.000 0.833 150 D CB -0.362 40.442 40.800 0.007 0.000 0.961 150 D HN 0.280 nan 8.370 nan 0.000 0.470 151 F N 1.792 121.687 119.950 -0.090 0.000 2.102 151 F HA -0.167 4.360 4.527 0.000 0.000 0.298 151 F C 2.220 177.950 175.800 -0.116 0.000 1.105 151 F CA 1.318 59.253 58.000 -0.108 0.000 1.239 151 F CB 0.080 39.028 39.000 -0.086 0.000 0.991 151 F HN -0.223 nan 8.300 nan 0.000 0.474 152 E N 0.123 120.342 120.200 0.031 0.000 2.204 152 E HA -0.169 4.181 4.350 0.000 0.000 0.194 152 E C 1.568 178.096 176.600 -0.119 0.000 0.989 152 E CA 1.280 57.652 56.400 -0.048 0.000 0.824 152 E CB -0.313 29.446 29.700 0.098 0.000 0.756 152 E HN 0.480 nan 8.360 nan 0.000 0.477 153 D N -1.192 119.140 120.400 -0.113 0.000 2.301 153 D HA 0.040 4.680 4.640 0.000 0.000 0.206 153 D C 1.032 177.213 176.300 -0.198 0.000 0.979 153 D CA 0.702 54.645 54.000 -0.095 0.000 0.874 153 D CB 0.278 41.049 40.800 -0.048 0.000 0.968 153 D HN 0.074 nan 8.370 nan 0.000 0.510 154 N N -0.682 117.797 118.700 -0.368 0.000 2.380 154 N HA -0.043 4.697 4.740 0.000 0.000 0.227 154 N C -0.321 174.622 175.510 -0.944 0.000 1.139 154 N CA -0.049 52.653 53.050 -0.579 0.000 0.843 154 N CB 0.477 38.793 38.487 -0.285 0.000 1.327 154 N HN 0.009 nan 8.380 nan 0.000 0.470 155 D N 1.324 121.267 120.400 -0.761 0.000 2.508 155 D HA 0.064 4.704 4.640 0.000 0.000 0.224 155 D C 0.799 176.584 176.300 -0.858 0.000 1.171 155 D CA -0.034 53.529 54.000 -0.728 0.000 1.006 155 D CB 0.010 40.455 40.800 -0.592 0.000 1.073 155 D HN 0.274 nan 8.370 nan 0.000 0.513 156 H N 2.121 120.773 119.070 -0.697 0.000 2.326 156 H HA -0.046 4.510 4.556 0.000 0.000 0.301 156 H C -0.717 174.196 175.328 -0.692 0.000 1.081 156 H CA 1.180 56.675 56.048 -0.922 0.000 1.334 156 H CB -0.580 28.093 29.762 -1.814 0.000 1.385 156 H HN 0.402 nan 8.280 nan 0.000 0.504 157 P HA -0.130 nan 4.420 nan 0.000 0.217 157 P C 0.692 177.971 177.300 -0.035 0.000 1.150 157 P CA 1.405 64.455 63.100 -0.083 0.000 0.832 157 P CB 0.257 32.007 31.700 0.084 0.000 0.787 158 N N -0.203 118.441 118.700 -0.094 0.000 2.250 158 N HA -0.082 4.658 4.740 0.000 0.000 0.181 158 N C 2.060 177.594 175.510 0.041 0.000 1.017 158 N CA 0.608 53.679 53.050 0.035 0.000 0.866 158 N CB -0.617 37.974 38.487 0.174 0.000 0.985 158 N HN 0.207 nan 8.380 nan 0.000 0.429 159 R N 1.242 121.564 120.500 -0.298 0.000 2.081 159 R HA -0.044 4.296 4.340 0.000 0.000 0.235 159 R C 1.665 178.051 176.300 0.143 0.000 1.131 159 R CA 1.093 57.066 56.100 -0.212 0.000 0.960 159 R CB -0.203 29.826 30.300 -0.453 0.000 0.856 159 R HN -0.061 nan 8.270 nan 0.000 0.436 160 V N 1.426 121.382 119.914 0.069 0.000 2.358 160 V HA -0.215 3.905 4.120 0.000 0.000 0.246 160 V C 2.300 178.509 176.094 0.191 0.000 1.047 160 V CA 1.411 63.797 62.300 0.144 0.000 1.035 160 V CB -0.447 31.444 31.823 0.112 0.000 0.658 160 V HN 0.328 nan 8.190 nan 0.000 0.452 161 L N 0.186 121.506 121.223 0.161 0.000 2.131 161 L HA -0.128 4.212 4.340 0.000 0.000 0.210 161 L C 2.300 179.343 176.870 0.288 0.000 1.092 161 L CA 1.987 56.936 54.840 0.181 0.000 0.759 161 L CB -0.576 41.556 42.059 0.122 0.000 0.903 161 L HN 0.319 nan 8.230 nan 0.000 0.435 162 E N -1.103 119.239 120.200 0.236 0.000 2.106 162 E HA -0.219 4.131 4.350 0.000 0.000 0.192 162 E C 2.073 178.738 176.600 0.109 0.000 0.984 162 E CA 1.419 57.917 56.400 0.162 0.000 0.806 162 E CB -0.133 29.641 29.700 0.123 0.000 0.750 162 E HN 0.659 nan 8.360 nan 0.000 0.458 163 H N -0.561 118.597 119.070 0.146 0.000 2.491 163 H HA 0.038 4.594 4.556 0.000 0.000 0.290 163 H C 1.872 177.264 175.328 0.106 0.000 1.050 163 H CA 1.008 57.120 56.048 0.107 0.000 1.309 163 H CB 0.119 29.924 29.762 0.071 0.000 1.392 163 H HN 0.132 nan 8.280 nan 0.000 0.554 164 L N -0.050 121.306 121.223 0.223 0.000 2.027 164 L HA -0.233 4.107 4.340 0.000 0.000 0.206 164 L C 1.688 178.600 176.870 0.069 0.000 1.074 164 L CA 1.793 56.712 54.840 0.131 0.000 0.745 164 L CB -0.251 41.876 42.059 0.112 0.000 0.898 164 L HN 0.414 nan 8.230 nan 0.000 0.433 165 H N -1.396 117.749 119.070 0.125 0.000 2.353 165 H HA -0.173 4.383 4.556 0.000 0.000 0.300 165 H C 2.578 177.995 175.328 0.148 0.000 1.090 165 H CA 1.832 57.997 56.048 0.194 0.000 1.327 165 H CB -0.088 29.777 29.762 0.172 0.000 1.383 165 H HN 0.308 nan 8.280 nan 0.000 0.508 166 S N -0.930 114.886 115.700 0.193 0.000 2.359 166 S HA -0.229 4.241 4.470 0.000 0.000 0.224 166 S C 2.367 177.003 174.600 0.061 0.000 1.035 166 S CA 1.969 60.226 58.200 0.095 0.000 1.018 166 S CB -0.529 62.679 63.200 0.014 0.000 0.876 166 S HN 0.532 nan 8.310 nan 0.000 0.448 167 T N 0.409 114.984 114.554 0.035 0.000 2.896 167 T HA 0.238 4.588 4.350 0.000 0.000 0.263 167 T C 1.868 176.465 174.700 -0.172 0.000 1.050 167 T CA 1.323 63.402 62.100 -0.035 0.000 1.140 167 T CB -0.641 68.220 68.868 -0.012 0.000 0.877 167 T HN 0.467 nan 8.240 nan 0.000 0.457 168 A N 0.146 122.801 122.820 -0.275 0.000 1.933 168 A HA 0.135 4.455 4.320 0.000 0.000 0.218 168 A C 1.363 178.512 177.584 -0.726 0.000 1.175 168 A CA 1.132 52.751 52.037 -0.696 0.000 0.628 168 A CB -0.622 17.926 19.000 -0.753 0.000 0.814 168 A HN 0.634 nan 8.150 nan 0.000 0.444 169 F N 0.625 120.544 119.950 -0.051 0.000 2.791 169 F HA 0.173 4.700 4.527 0.000 0.000 0.308 169 F C 0.643 176.436 175.800 -0.012 0.000 1.138 169 F CA -0.717 57.284 58.000 0.001 0.000 1.294 169 F CB 0.083 39.123 39.000 0.066 0.000 0.975 169 F HN 0.314 nan 8.300 nan 0.000 0.512 170 Q N 0.222 120.065 119.800 0.071 0.000 2.310 170 Q HA -0.078 4.262 4.340 0.000 0.000 0.315 170 Q C 0.078 176.111 176.000 0.055 0.000 1.081 170 Q CA 0.662 56.492 55.803 0.045 0.000 0.981 170 Q CB -0.129 28.607 28.738 -0.004 0.000 1.184 170 Q HN 0.611 nan 8.270 nan 0.000 0.389 171 N N -0.446 118.280 118.700 0.044 0.000 2.782 171 N HA -0.174 4.566 4.740 0.000 0.000 0.251 171 N C -1.157 174.386 175.510 0.055 0.000 1.101 171 N CA 1.081 54.155 53.050 0.041 0.000 0.764 171 N CB -0.920 37.589 38.487 0.036 0.000 1.122 171 N HN 0.718 nan 8.380 nan 0.000 0.561 172 T N -1.231 113.365 114.554 0.070 0.000 2.900 172 T HA 0.355 4.705 4.350 0.000 0.000 0.295 172 T C -1.846 172.872 174.700 0.031 0.000 1.044 172 T CA -1.681 60.461 62.100 0.069 0.000 0.995 172 T CB 2.087 71.032 68.868 0.128 0.000 1.072 172 T HN -0.331 nan 8.240 nan 0.000 0.473 173 P HA -0.120 nan 4.420 nan 0.000 0.218 173 P C 1.348 178.592 177.300 -0.093 0.000 1.154 173 P CA 0.733 63.809 63.100 -0.039 0.000 0.872 173 P CB 0.156 31.833 31.700 -0.039 0.000 0.790 174 L N -0.666 120.460 121.223 -0.161 0.000 2.549 174 L HA -0.062 4.278 4.340 0.000 0.000 0.229 174 L C 2.027 178.870 176.870 -0.046 0.000 1.158 174 L CA 1.627 56.301 54.840 -0.277 0.000 0.842 174 L CB -1.425 40.186 42.059 -0.747 0.000 0.952 174 L HN 0.039 nan 8.230 nan 0.000 0.452 175 S N -1.999 113.736 115.700 0.058 0.000 2.496 175 S HA 0.051 4.521 4.470 0.000 0.000 0.224 175 S C 0.840 175.442 174.600 0.003 0.000 0.996 175 S CA -0.200 58.066 58.200 0.110 0.000 0.927 175 S CB -0.257 63.006 63.200 0.105 0.000 0.774 175 S HN 0.070 nan 8.310 nan 0.000 0.524 176 L N 4.010 125.198 121.223 -0.058 0.000 2.410 176 L HA 0.407 4.747 4.340 0.000 0.000 0.273 176 L C -2.166 174.619 176.870 -0.141 0.000 1.152 176 L CA -1.937 52.842 54.840 -0.101 0.000 0.855 176 L CB -0.457 41.538 42.059 -0.107 0.000 1.129 176 L HN 0.162 nan 8.230 nan 0.000 0.463 177 P HA 0.077 nan 4.420 nan 0.000 0.271 177 P C 0.769 177.946 177.300 -0.206 0.000 1.216 177 P CA -0.214 62.777 63.100 -0.182 0.000 0.776 177 P CB 0.583 32.184 31.700 -0.167 0.000 0.881 178 T N 1.214 115.624 114.554 -0.240 0.000 2.915 178 T HA -0.140 4.210 4.350 0.000 0.000 0.269 178 T C 1.441 176.000 174.700 -0.236 0.000 1.071 178 T CA 0.986 62.943 62.100 -0.239 0.000 1.132 178 T CB -0.424 68.293 68.868 -0.252 0.000 0.878 178 T HN 0.285 nan 8.240 nan 0.000 0.479 179 R N 1.302 121.635 120.500 -0.279 0.000 2.275 179 R HA 0.502 4.842 4.340 0.000 0.000 0.199 179 R C 1.505 177.686 176.300 -0.199 0.000 0.989 179 R CA 0.531 56.469 56.100 -0.270 0.000 1.016 179 R CB -0.492 29.566 30.300 -0.403 0.000 0.918 179 R HN 0.673 nan 8.270 nan 0.000 0.473 180 G N -0.144 108.547 108.800 -0.182 0.000 2.757 180 G HA2 -0.223 3.737 3.960 0.000 0.000 0.638 180 G HA3 -0.223 3.737 3.960 0.000 0.000 0.638 180 G C -0.382 174.447 174.900 -0.118 0.000 1.344 180 G CA -0.481 44.532 45.100 -0.144 0.000 0.855 180 G HN 0.274 nan 8.290 nan 0.000 0.537 181 T N -1.419 113.076 114.554 -0.098 0.000 2.918 181 T HA 0.687 5.037 4.350 0.000 0.000 0.286 181 T C 1.812 176.481 174.700 -0.051 0.000 1.026 181 T CA -0.133 61.926 62.100 -0.069 0.000 1.031 181 T CB 1.755 70.579 68.868 -0.074 0.000 1.046 181 T HN 0.842 nan 8.240 nan 0.000 0.479 182 L N 0.532 121.739 121.223 -0.028 0.000 2.043 182 L HA -0.141 4.199 4.340 0.000 0.000 0.212 182 L C 2.758 179.617 176.870 -0.018 0.000 1.075 182 L CA 1.613 56.440 54.840 -0.021 0.000 0.752 182 L CB -0.623 41.433 42.059 -0.005 0.000 0.891 182 L HN 0.715 nan 8.230 nan 0.000 0.432 183 E N 0.134 120.326 120.200 -0.014 0.000 2.038 183 E HA -0.205 4.145 4.350 0.000 0.000 0.195 183 E C 2.346 178.948 176.600 0.003 0.000 1.000 183 E CA 1.798 58.197 56.400 -0.001 0.000 0.803 183 E CB -0.354 29.346 29.700 -0.000 0.000 0.750 183 E HN 0.539 nan 8.360 nan 0.000 0.448 184 S N -0.058 115.630 115.700 -0.020 0.000 2.406 184 S HA -0.062 4.408 4.470 0.000 0.000 0.228 184 S C 1.864 176.459 174.600 -0.008 0.000 1.020 184 S CA 0.448 58.644 58.200 -0.007 0.000 0.965 184 S CB -0.245 62.923 63.200 -0.052 0.000 0.798 184 S HN 0.032 nan 8.310 nan 0.000 0.488 185 L N 3.033 124.237 121.223 -0.031 0.000 2.046 185 L HA -0.033 4.307 4.340 0.000 0.000 0.208 185 L C 2.762 179.615 176.870 -0.030 0.000 1.077 185 L CA 2.030 56.844 54.840 -0.043 0.000 0.747 185 L CB -1.010 41.011 42.059 -0.063 0.000 0.896 185 L HN 0.621 nan 8.230 nan 0.000 0.432 186 E N -1.594 118.595 120.200 -0.019 0.000 2.418 186 E HA -0.197 4.153 4.350 0.000 0.000 0.197 186 E C 1.494 178.103 176.600 0.016 0.000 1.026 186 E CA 0.967 57.361 56.400 -0.010 0.000 0.862 186 E CB -0.534 29.161 29.700 -0.008 0.000 0.799 186 E HN 0.592 nan 8.360 nan 0.000 0.518 187 N N 0.359 119.077 118.700 0.029 0.000 2.236 187 N HA 0.020 4.760 4.740 0.000 0.000 0.196 187 N C -0.304 175.243 175.510 0.062 0.000 1.114 187 N CA -0.292 52.786 53.050 0.047 0.000 0.859 187 N CB 0.346 38.868 38.487 0.058 0.000 0.982 187 N HN 0.044 nan 8.380 nan 0.000 0.493 188 L N 2.121 123.386 121.223 0.070 0.000 2.416 188 L HA 0.176 4.516 4.340 0.000 0.000 0.272 188 L C 0.096 177.097 176.870 0.218 0.000 1.161 188 L CA -0.023 54.882 54.840 0.108 0.000 0.845 188 L CB 1.240 43.352 42.059 0.089 0.000 1.119 188 L HN -0.071 nan 8.230 nan 0.000 0.464 189 V N 1.805 121.788 119.914 0.115 0.000 3.074 189 V HA 0.460 4.580 4.120 0.000 0.000 0.314 189 V C 0.945 176.809 176.094 -0.383 0.000 1.117 189 V CA -0.872 61.404 62.300 -0.040 0.000 1.014 189 V CB 1.455 33.236 31.823 -0.069 0.000 1.057 189 V HN 0.445 nan 8.190 nan 0.000 0.438 190 V N 1.449 120.793 119.914 -0.950 0.000 2.363 190 V HA -0.310 3.810 4.120 0.000 0.000 0.254 190 V C 2.936 178.803 176.094 -0.377 0.000 1.074 190 V CA 3.125 64.886 62.300 -0.899 0.000 1.069 190 V CB -1.465 29.908 31.823 -0.749 0.000 0.659 190 V HN 1.204 nan 8.190 nan 0.000 0.455 191 A N -0.238 122.438 122.820 -0.240 0.000 1.908 191 A HA -0.274 4.046 4.320 0.000 0.000 0.218 191 A C 2.035 179.588 177.584 -0.052 0.000 1.181 191 A CA 2.038 54.009 52.037 -0.111 0.000 0.627 191 A CB -0.602 18.351 19.000 -0.079 0.000 0.818 191 A HN 0.584 nan 8.150 nan 0.000 0.445 192 D N 0.118 120.487 120.400 -0.052 0.000 2.117 192 D HA -0.132 4.508 4.640 0.000 0.000 0.197 192 D C 1.995 178.334 176.300 0.065 0.000 0.987 192 D CA 0.954 54.964 54.000 0.016 0.000 0.829 192 D CB -0.262 40.549 40.800 0.018 0.000 0.961 192 D HN 0.345 nan 8.370 nan 0.000 0.460 193 L N 1.055 122.263 121.223 -0.025 0.000 2.017 193 L HA -0.154 4.186 4.340 0.000 0.000 0.208 193 L C 2.348 179.450 176.870 0.387 0.000 1.073 193 L CA 1.432 56.276 54.840 0.006 0.000 0.745 193 L CB -0.811 40.917 42.059 -0.551 0.000 0.894 193 L HN 0.090 nan 8.230 nan 0.000 0.432 194 E N -0.163 120.155 120.200 0.197 0.000 2.077 194 E HA -0.172 4.178 4.350 0.000 0.000 0.193 194 E C 2.271 178.940 176.600 0.114 0.000 0.989 194 E CA 1.516 58.036 56.400 0.199 0.000 0.800 194 E CB -0.041 29.705 29.700 0.078 0.000 0.746 194 E HN 0.377 nan 8.360 nan 0.000 0.452 195 S N 0.741 116.494 115.700 0.090 0.000 2.359 195 S HA -0.181 4.289 4.470 0.000 0.000 0.224 195 S C 1.675 176.300 174.600 0.042 0.000 1.035 195 S CA 1.084 59.313 58.200 0.048 0.000 1.018 195 S CB -0.371 62.866 63.200 0.060 0.000 0.876 195 S HN 0.268 nan 8.310 nan 0.000 0.448 196 F N 2.317 122.264 119.950 -0.004 0.000 2.102 196 F HA -0.084 4.443 4.527 0.000 0.000 0.298 196 F C 2.394 177.988 175.800 -0.344 0.000 1.105 196 F CA 1.026 59.002 58.000 -0.039 0.000 1.239 196 F CB -0.626 38.388 39.000 0.023 0.000 0.991 196 F HN 0.177 nan 8.300 nan 0.000 0.474 197 A N 0.585 123.199 122.820 -0.344 0.000 1.883 197 A HA -0.251 4.069 4.320 0.000 0.000 0.217 197 A C 1.999 179.254 177.584 -0.549 0.000 1.186 197 A CA 2.071 53.554 52.037 -0.924 0.000 0.624 197 A CB -1.022 17.685 19.000 -0.489 0.000 0.822 197 A HN 0.508 nan 8.150 nan 0.000 0.444 198 N N 0.254 118.784 118.700 -0.284 0.000 2.223 198 N HA -0.119 4.621 4.740 0.000 0.000 0.185 198 N C 1.261 176.595 175.510 -0.292 0.000 1.016 198 N CA 1.655 54.575 53.050 -0.216 0.000 0.863 198 N CB -0.628 37.785 38.487 -0.124 0.000 0.983 198 N HN 0.693 nan 8.380 nan 0.000 0.429 199 N N -0.942 117.513 118.700 -0.409 0.000 2.415 199 N HA 0.045 4.785 4.740 0.000 0.000 0.176 199 N C 1.044 176.018 175.510 -0.892 0.000 1.042 199 N CA 0.547 53.248 53.050 -0.581 0.000 0.902 199 N CB 0.277 38.407 38.487 -0.596 0.000 0.986 199 N HN 0.362 nan 8.380 nan 0.000 0.447 200 H N -1.413 117.255 119.070 -0.669 0.000 2.735 200 H HA 0.171 4.727 4.556 0.000 0.000 0.250 200 H C -0.134 174.941 175.328 -0.421 0.000 0.948 200 H CA -0.095 55.587 56.048 -0.609 0.000 1.137 200 H CB 0.272 29.441 29.762 -0.989 0.000 1.440 200 H HN 0.117 nan 8.280 nan 0.000 0.444 201 F N 3.045 122.578 119.950 -0.695 0.000 2.662 201 F HA 0.183 4.710 4.527 0.000 0.000 0.365 201 F C -0.013 175.553 175.800 -0.390 0.000 1.222 201 F CA -0.203 57.175 58.000 -1.035 0.000 1.315 201 F CB -0.388 37.901 39.000 -1.186 0.000 1.711 201 F HN -0.179 nan 8.300 nan 0.000 0.651 202 L N 0.424 121.676 121.223 0.048 0.000 2.333 202 L HA 0.326 4.666 4.340 0.000 0.000 0.269 202 L C 1.078 178.047 176.870 0.165 0.000 1.010 202 L CA -0.852 54.029 54.840 0.069 0.000 0.818 202 L CB 1.442 43.492 42.059 -0.016 0.000 1.306 202 L HN 0.078 nan 8.230 nan 0.000 0.430 203 N N 0.664 119.421 118.700 0.095 0.000 2.223 203 N HA -0.187 4.553 4.740 0.000 0.000 0.185 203 N C 1.625 177.169 175.510 0.058 0.000 1.016 203 N CA 1.808 54.901 53.050 0.073 0.000 0.863 203 N CB 0.183 38.694 38.487 0.040 0.000 0.983 203 N HN 0.706 nan 8.380 nan 0.000 0.429 204 S N -1.765 113.964 115.700 0.049 0.000 2.522 204 S HA 0.014 4.484 4.470 0.000 0.000 0.227 204 S C 1.287 175.923 174.600 0.060 0.000 0.986 204 S CA 0.537 58.759 58.200 0.038 0.000 0.929 204 S CB -0.186 63.024 63.200 0.017 0.000 0.769 204 S HN 0.349 nan 8.310 nan 0.000 0.529 205 N N 1.230 119.995 118.700 0.108 0.000 2.275 205 N HA 0.501 5.241 4.740 0.000 0.000 0.236 205 N C -0.442 175.204 175.510 0.227 0.000 1.154 205 N CA 0.106 53.254 53.050 0.162 0.000 0.866 205 N CB 0.891 39.486 38.487 0.181 0.000 1.093 205 N HN 0.527 nan 8.380 nan 0.000 0.515 206 A N -0.787 122.101 122.820 0.113 0.000 2.485 206 A HA 0.828 5.148 4.320 0.000 0.000 0.292 206 A C -1.392 176.135 177.584 -0.095 0.000 1.147 206 A CA -0.543 51.453 52.037 -0.068 0.000 0.750 206 A CB 1.714 20.585 19.000 -0.216 0.000 1.331 206 A HN -0.039 nan 8.150 nan 0.000 0.419 207 V N 0.431 120.240 119.914 -0.176 0.000 2.711 207 V HA 0.411 4.531 4.120 0.000 0.000 0.304 207 V C -0.705 175.308 176.094 -0.135 0.000 1.097 207 V CA -0.596 61.638 62.300 -0.110 0.000 0.906 207 V CB 1.541 33.318 31.823 -0.076 0.000 1.015 207 V HN 1.064 nan 8.190 nan 0.000 0.427 208 V N 7.428 127.289 119.914 -0.089 0.000 2.432 208 V HA 0.660 4.780 4.120 0.000 0.000 0.271 208 V C -0.035 176.033 176.094 -0.044 0.000 1.046 208 V CA 0.077 62.334 62.300 -0.071 0.000 0.945 208 V CB 1.602 33.396 31.823 -0.049 0.000 0.992 208 V HN 0.863 nan 8.190 nan 0.000 0.471 209 V N 4.374 124.266 119.914 -0.036 0.000 2.732 209 V HA 1.038 5.158 4.120 0.000 0.000 0.310 209 V C 0.320 176.415 176.094 0.002 0.000 1.053 209 V CA -0.019 62.273 62.300 -0.013 0.000 0.957 209 V CB 1.434 33.247 31.823 -0.017 0.000 1.018 209 V HN 1.150 nan 8.190 nan 0.000 0.452 210 G N 1.907 110.717 108.800 0.017 0.000 2.744 210 G HA2 0.678 4.638 3.960 0.000 0.000 0.286 210 G HA3 0.678 4.638 3.960 0.000 0.000 0.286 210 G C -0.514 174.412 174.900 0.044 0.000 1.497 210 G CA 0.099 45.215 45.100 0.026 0.000 1.070 210 G HN 1.319 nan 8.290 nan 0.000 0.539 211 T N -0.873 113.704 114.554 0.039 0.000 2.864 211 T HA 0.928 5.278 4.350 0.000 0.000 0.289 211 T C 0.782 175.499 174.700 0.029 0.000 1.082 211 T CA 0.184 62.306 62.100 0.037 0.000 1.009 211 T CB 1.842 70.728 68.868 0.030 0.000 1.234 211 T HN 2.339 nan 8.240 nan 0.000 0.526 212 G N 1.239 110.043 108.800 0.007 0.000 2.488 212 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 212 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 212 G C -0.320 174.555 174.900 -0.042 0.000 1.209 212 G CA -0.129 44.964 45.100 -0.012 0.000 0.929 212 G HN 1.116 nan 8.290 nan 0.000 0.578 213 N N 1.504 120.193 118.700 -0.018 0.000 2.868 213 N HA 0.473 5.213 4.740 0.000 0.000 0.252 213 N C -0.037 175.553 175.510 0.135 0.000 1.130 213 N CA 0.289 53.346 53.050 0.011 0.000 1.026 213 N CB -0.601 37.876 38.487 -0.016 0.000 1.335 213 N HN 0.776 nan 8.380 nan 0.000 0.516 214 I N -1.099 119.630 120.570 0.266 0.000 2.841 214 I HA 0.457 4.627 4.170 0.000 0.000 0.298 214 I C -1.309 174.915 176.117 0.178 0.000 1.304 214 I CA -1.142 60.264 61.300 0.176 0.000 1.019 214 I CB 1.941 39.992 38.000 0.086 0.000 1.282 214 I HN -0.087 nan 8.210 nan 0.000 0.432 215 K N 1.978 122.387 120.400 0.015 0.000 2.098 215 K HA 0.312 4.632 4.320 0.000 0.000 0.261 215 K C 0.325 176.937 176.600 0.020 0.000 0.987 215 K CA -0.706 55.548 56.287 -0.055 0.000 0.916 215 K CB 1.661 34.094 32.500 -0.111 0.000 1.039 215 K HN 0.663 nan 8.250 nan 0.000 0.455 216 H N 2.053 121.100 119.070 -0.037 0.000 2.321 216 H HA -0.126 4.430 4.556 0.000 0.000 0.300 216 H C 1.075 176.391 175.328 -0.020 0.000 1.087 216 H CA 2.122 58.160 56.048 -0.018 0.000 1.319 216 H CB 0.466 30.218 29.762 -0.018 0.000 1.379 216 H HN 0.684 nan 8.280 nan 0.000 0.501 217 E N -0.420 119.821 120.200 0.067 0.000 2.085 217 E HA -0.219 4.131 4.350 0.000 0.000 0.194 217 E C 1.851 178.428 176.600 -0.039 0.000 0.994 217 E CA 1.343 57.752 56.400 0.015 0.000 0.801 217 E CB -0.092 29.622 29.700 0.024 0.000 0.743 217 E HN 0.626 nan 8.360 nan 0.000 0.453 218 D N 0.201 120.578 120.400 -0.039 0.000 2.144 218 D HA -0.173 4.467 4.640 0.000 0.000 0.199 218 D C 1.875 178.142 176.300 -0.055 0.000 0.984 218 D CA 0.668 54.646 54.000 -0.038 0.000 0.834 218 D CB 0.111 40.895 40.800 -0.027 0.000 0.955 218 D HN 0.029 nan 8.370 nan 0.000 0.465 219 L N -0.339 120.828 121.223 -0.093 0.000 2.102 219 L HA 0.052 4.392 4.340 0.000 0.000 0.202 219 L C 2.242 179.027 176.870 -0.141 0.000 1.076 219 L CA 1.030 55.802 54.840 -0.114 0.000 0.761 219 L CB -0.725 41.249 42.059 -0.141 0.000 0.921 219 L HN 0.075 nan 8.230 nan 0.000 0.444 220 V N 0.320 120.100 119.914 -0.223 0.000 2.407 220 V HA -0.261 3.859 4.120 0.000 0.000 0.248 220 V C 2.251 178.298 176.094 -0.077 0.000 1.055 220 V CA 2.167 64.362 62.300 -0.175 0.000 1.049 220 V CB -0.560 31.144 31.823 -0.199 0.000 0.662 220 V HN 0.607 nan 8.190 nan 0.000 0.455 221 N N -0.027 118.639 118.700 -0.058 0.000 2.270 221 N HA -0.068 4.672 4.740 0.000 0.000 0.181 221 N C 1.973 177.468 175.510 -0.025 0.000 1.016 221 N CA 1.610 54.642 53.050 -0.029 0.000 0.870 221 N CB -0.293 38.182 38.487 -0.020 0.000 0.979 221 N HN 0.449 nan 8.380 nan 0.000 0.431 222 S N 0.737 116.418 115.700 -0.031 0.000 2.428 222 S HA 0.126 4.596 4.470 0.000 0.000 0.230 222 S C 2.005 176.596 174.600 -0.016 0.000 1.014 222 S CA 0.388 58.577 58.200 -0.019 0.000 0.957 222 S CB 0.108 63.298 63.200 -0.018 0.000 0.784 222 S HN 0.265 nan 8.310 nan 0.000 0.499 223 I N 1.007 121.561 120.570 -0.026 0.000 2.339 223 I HA -0.046 4.124 4.170 0.000 0.000 0.245 223 I C 2.454 178.563 176.117 -0.012 0.000 1.096 223 I CA 0.953 62.241 61.300 -0.019 0.000 1.408 223 I CB -0.180 37.800 38.000 -0.033 0.000 1.092 223 I HN 0.241 nan 8.210 nan 0.000 0.423 224 E N 0.331 120.521 120.200 -0.016 0.000 2.472 224 E HA -0.183 4.167 4.350 0.000 0.000 0.200 224 E C 2.137 178.734 176.600 -0.004 0.000 1.046 224 E CA 0.559 56.954 56.400 -0.008 0.000 0.871 224 E CB 0.141 29.835 29.700 -0.009 0.000 0.806 224 E HN 0.273 nan 8.360 nan 0.000 0.533 225 S N -0.114 115.583 115.700 -0.005 0.000 2.355 225 S HA -0.077 4.393 4.470 0.000 0.000 0.222 225 S C 0.770 175.371 174.600 0.002 0.000 1.031 225 S CA 0.837 59.036 58.200 -0.002 0.000 0.993 225 S CB 0.158 63.357 63.200 -0.002 0.000 0.859 225 S HN 0.003 nan 8.310 nan 0.000 0.453 226 K N 1.314 121.716 120.400 0.003 0.000 2.273 226 K HA 0.422 4.742 4.320 0.000 0.000 0.240 226 K C 0.384 176.988 176.600 0.006 0.000 1.056 226 K CA -0.007 56.284 56.287 0.006 0.000 0.910 226 K CB 0.284 32.790 32.500 0.009 0.000 1.196 226 K HN 0.388 nan 8.250 nan 0.000 0.509 227 N N -1.361 117.344 118.700 0.008 0.000 3.539 227 N HA 0.512 5.252 4.740 0.000 0.000 0.329 227 N C -1.155 174.361 175.510 0.011 0.000 1.510 227 N CA -0.805 52.250 53.050 0.008 0.000 0.654 227 N CB 0.090 38.581 38.487 0.006 0.000 2.690 227 N HN 0.202 nan 8.380 nan 0.000 0.567 228 L N -0.900 120.329 121.223 0.010 0.000 1.587 228 L HA -0.316 4.024 4.340 0.000 0.000 0.352 228 L C -0.136 176.741 176.870 0.012 0.000 1.064 228 L CA 1.107 55.954 54.840 0.011 0.000 1.224 228 L CB -0.873 41.195 42.059 0.014 0.000 0.539 228 L HN 0.698 nan 8.230 nan 0.000 0.241 229 S N -1.314 114.394 115.700 0.013 0.000 3.113 229 S HA 0.344 4.814 4.470 0.000 0.000 0.265 229 S C -0.393 174.217 174.600 0.016 0.000 1.079 229 S CA 0.344 58.552 58.200 0.013 0.000 0.892 229 S CB 0.525 63.729 63.200 0.008 0.000 0.880 229 S HN 1.110 nan 8.310 nan 0.000 0.444 230 L N 3.299 124.529 121.223 0.013 0.000 3.291 230 L HA -0.182 4.158 4.340 0.000 0.000 0.659 230 L C -0.998 175.874 176.870 0.003 0.000 1.042 230 L CA 0.968 55.815 54.840 0.012 0.000 1.256 230 L CB -1.600 40.473 42.059 0.024 0.000 1.596 230 L HN 0.767 nan 8.230 nan 0.000 0.819 231 Q N 1.292 121.088 119.800 -0.007 0.000 2.432 231 Q HA -0.164 4.176 4.340 0.000 0.000 0.349 231 Q C 0.259 176.251 176.000 -0.013 0.000 1.441 231 Q CA 1.296 57.088 55.803 -0.018 0.000 0.926 231 Q CB -0.665 28.052 28.738 -0.034 0.000 1.124 231 Q HN 0.769 nan 8.270 nan 0.000 0.331 232 T N -1.392 113.156 114.554 -0.009 0.000 2.875 232 T HA 0.549 4.899 4.350 0.000 0.000 0.284 232 T C 1.354 176.048 174.700 -0.011 0.000 0.995 232 T CA 1.128 63.225 62.100 -0.006 0.000 1.060 232 T CB 1.241 70.108 68.868 -0.002 0.000 0.967 232 T HN 1.009 nan 8.240 nan 0.000 0.476 233 G N 3.316 112.111 108.800 -0.008 0.000 2.245 233 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 233 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 233 G C 0.389 175.277 174.900 -0.020 0.000 0.985 233 G CA 0.530 45.623 45.100 -0.011 0.000 0.625 233 G HN 0.989 nan 8.290 nan 0.000 0.536 234 T N 2.097 116.634 114.554 -0.028 0.000 2.817 234 T HA 0.431 4.781 4.350 0.000 0.000 0.295 234 T C 0.463 175.132 174.700 -0.051 0.000 0.958 234 T CA 0.505 62.577 62.100 -0.046 0.000 1.157 234 T CB 1.077 69.909 68.868 -0.061 0.000 0.898 234 T HN 0.447 nan 8.240 nan 0.000 0.536 235 K N 4.406 124.771 120.400 -0.058 0.000 2.130 235 K HA 0.408 4.728 4.320 0.000 0.000 0.268 235 K C -1.980 174.558 176.600 -0.103 0.000 0.983 235 K CA -1.922 54.330 56.287 -0.058 0.000 0.893 235 K CB 0.802 33.279 32.500 -0.038 0.000 1.066 235 K HN 0.397 nan 8.250 nan 0.000 0.450 236 P HA 0.006 nan 4.420 nan 0.000 0.272 236 P C -0.346 176.853 177.300 -0.169 0.000 1.240 236 P CA -0.411 62.561 63.100 -0.212 0.000 0.791 236 P CB 0.485 32.106 31.700 -0.131 0.000 0.978 237 V N 1.282 121.050 119.914 -0.243 0.000 2.963 237 V HA 0.064 4.184 4.120 0.000 0.000 0.306 237 V C 0.897 176.977 176.094 -0.023 0.000 1.077 237 V CA -0.105 62.124 62.300 -0.119 0.000 1.124 237 V CB -0.002 31.749 31.823 -0.119 0.000 0.987 237 V HN 0.352 nan 8.190 nan 0.000 0.487 238 L N 3.229 124.449 121.223 -0.005 0.000 2.313 238 L HA 0.786 5.126 4.340 0.000 0.000 0.268 238 L C -0.135 176.752 176.870 0.029 0.000 1.010 238 L CA -0.614 54.237 54.840 0.019 0.000 0.814 238 L CB 1.801 43.867 42.059 0.012 0.000 1.304 238 L HN 0.956 nan 8.230 nan 0.000 0.441 239 K N -0.074 120.348 120.400 0.036 0.000 2.395 239 K HA 0.431 4.751 4.320 0.000 0.000 0.272 239 K C -0.910 175.712 176.600 0.037 0.000 0.984 239 K CA -0.912 55.398 56.287 0.038 0.000 0.816 239 K CB 0.609 33.136 32.500 0.046 0.000 1.504 239 K HN 0.240 nan 8.250 nan 0.000 0.375 240 K N 1.583 122.006 120.400 0.038 0.000 2.218 240 K HA 0.208 4.528 4.320 0.000 0.000 0.276 240 K C -0.858 175.766 176.600 0.040 0.000 1.022 240 K CA -0.319 55.992 56.287 0.040 0.000 0.946 240 K CB 0.564 33.089 32.500 0.042 0.000 1.000 240 K HN 0.581 nan 8.250 nan 0.000 0.468 241 K N 1.677 122.105 120.400 0.045 0.000 2.319 241 K HA 0.276 4.596 4.320 0.000 0.000 0.265 241 K C -0.115 176.518 176.600 0.055 0.000 1.000 241 K CA -0.390 55.926 56.287 0.047 0.000 0.943 241 K CB -0.002 32.533 32.500 0.058 0.000 0.950 241 K HN 0.596 nan 8.250 nan 0.000 0.485 242 A N 0.921 123.762 122.820 0.034 0.000 2.462 242 A HA 0.512 4.832 4.320 0.000 0.000 0.243 242 A C -0.201 177.483 177.584 0.166 0.000 1.076 242 A CA 0.086 52.144 52.037 0.034 0.000 0.773 242 A CB -0.271 18.634 19.000 -0.158 0.000 1.010 242 A HN 0.857 nan 8.150 nan 0.000 0.493 243 A N 1.703 124.695 122.820 0.287 0.000 2.422 243 A HA 0.625 4.945 4.320 0.000 0.000 0.302 243 A C -0.820 177.059 177.584 0.491 0.000 1.041 243 A CA -0.468 51.775 52.037 0.342 0.000 0.708 243 A CB 0.736 19.860 19.000 0.207 0.000 1.257 243 A HN 1.171 nan 8.150 nan 0.000 0.414 244 F N 2.439 122.567 119.950 0.296 0.000 2.396 244 F HA 0.632 5.159 4.527 -0.000 0.000 0.343 244 F C -0.580 175.246 175.800 0.044 0.000 1.104 244 F CA -0.571 57.490 58.000 0.101 0.000 1.161 244 F CB 1.106 40.154 39.000 0.080 0.000 1.146 244 F HN 0.464 nan 8.300 nan 0.000 0.522 245 L N 6.232 127.056 121.223 -0.665 0.000 2.404 245 L HA 0.560 4.900 4.340 0.000 0.000 0.272 245 L C -0.171 176.341 176.870 -0.596 0.000 0.980 245 L CA -0.372 54.226 54.840 -0.403 0.000 0.836 245 L CB 1.373 43.297 42.059 -0.224 0.000 1.238 245 L HN 0.703 nan 8.230 nan 0.000 0.408 246 G N 3.457 112.125 108.800 -0.220 0.000 2.248 246 G HA2 0.442 4.402 3.960 0.000 0.000 0.260 246 G HA3 0.442 4.402 3.960 0.000 0.000 0.260 246 G C -0.174 174.603 174.900 -0.204 0.000 1.214 246 G CA 0.748 45.827 45.100 -0.034 0.000 0.979 246 G HN 1.058 nan 8.290 nan 0.000 0.454 247 S N 1.200 116.797 115.700 -0.171 0.000 2.671 247 S HA 0.749 5.219 4.470 0.000 0.000 0.270 247 S C -1.021 173.555 174.600 -0.041 0.000 1.166 247 S CA -0.622 57.428 58.200 -0.249 0.000 0.868 247 S CB 1.823 64.895 63.200 -0.215 0.000 1.190 247 S HN 1.151 nan 8.310 nan 0.000 0.494 248 E N -1.051 119.121 120.200 -0.046 0.000 2.388 248 E HA 0.691 5.041 4.350 0.000 0.000 0.280 248 E C -1.960 174.653 176.600 0.021 0.000 1.019 248 E CA -1.197 55.235 56.400 0.052 0.000 0.806 248 E CB 1.922 31.713 29.700 0.151 0.000 1.246 248 E HN 0.969 nan 8.360 nan 0.000 0.443 249 V N 1.625 121.564 119.914 0.041 0.000 2.623 249 V HA 0.595 4.715 4.120 0.000 0.000 0.304 249 V C -1.561 174.537 176.094 0.008 0.000 1.054 249 V CA -0.483 61.831 62.300 0.024 0.000 0.882 249 V CB 1.574 33.429 31.823 0.055 0.000 1.002 249 V HN 0.720 nan 8.190 nan 0.000 0.424 250 R N 6.383 126.878 120.500 -0.009 0.000 2.360 250 R HA 0.584 4.924 4.340 0.000 0.000 0.318 250 R C -0.915 175.358 176.300 -0.046 0.000 0.950 250 R CA -0.509 55.581 56.100 -0.016 0.000 0.837 250 R CB 1.734 32.035 30.300 0.002 0.000 1.165 250 R HN 0.700 nan 8.270 nan 0.000 0.458 251 L N 3.236 124.416 121.223 -0.072 0.000 2.828 251 L HA 0.360 4.700 4.340 0.000 0.000 0.233 251 L C 0.562 177.402 176.870 -0.050 0.000 1.250 251 L CA -0.387 54.397 54.840 -0.092 0.000 1.125 251 L CB 0.119 42.069 42.059 -0.182 0.000 1.432 251 L HN 0.336 nan 8.230 nan 0.000 0.444 252 R N 1.565 122.048 120.500 -0.029 0.000 2.585 252 R HA 0.024 4.364 4.340 0.000 0.000 0.275 252 R C -0.755 175.535 176.300 -0.017 0.000 1.018 252 R CA 0.566 56.657 56.100 -0.015 0.000 1.072 252 R CB 0.501 30.794 30.300 -0.011 0.000 0.953 252 R HN 0.264 nan 8.270 nan 0.000 0.419 253 D N 2.854 123.248 120.400 -0.009 0.000 2.328 253 D HA 0.097 4.737 4.640 0.000 0.000 0.243 253 D C -0.513 175.786 176.300 -0.002 0.000 1.324 253 D CA -0.463 53.530 54.000 -0.011 0.000 0.966 253 D CB 0.898 41.682 40.800 -0.027 0.000 1.324 253 D HN 0.423 nan 8.370 nan 0.000 0.549 254 D N 1.021 121.419 120.400 -0.003 0.000 2.378 254 D HA -0.090 4.550 4.640 0.000 0.000 0.222 254 D C 1.819 178.120 176.300 0.002 0.000 0.980 254 D CA 0.878 54.877 54.000 -0.003 0.000 0.907 254 D CB 0.219 41.016 40.800 -0.006 0.000 0.899 254 D HN 0.528 nan 8.370 nan 0.000 0.527 255 T N -2.275 112.282 114.554 0.005 0.000 3.081 255 T HA 0.106 4.456 4.350 0.000 0.000 0.255 255 T C 1.089 175.803 174.700 0.024 0.000 1.113 255 T CA -0.144 61.964 62.100 0.012 0.000 1.082 255 T CB 0.105 68.980 68.868 0.012 0.000 0.939 255 T HN -0.010 nan 8.240 nan 0.000 0.506 256 L N 2.525 123.765 121.223 0.029 0.000 2.395 256 L HA 0.330 4.670 4.340 0.000 0.000 0.269 256 L C -1.003 175.906 176.870 0.065 0.000 1.133 256 L CA -2.293 52.590 54.840 0.073 0.000 0.812 256 L CB 1.142 43.259 42.059 0.096 0.000 1.125 256 L HN -0.060 nan 8.230 nan 0.000 0.452 257 P HA -0.026 nan 4.420 nan 0.000 0.233 257 P C -0.207 177.012 177.300 -0.136 0.000 1.167 257 P CA 1.098 64.200 63.100 0.004 0.000 0.770 257 P CB 0.477 32.207 31.700 0.050 0.000 0.837 258 K N -0.874 119.321 120.400 -0.341 0.000 2.283 258 K HA 0.738 5.058 4.320 0.000 0.000 0.257 258 K C -0.975 175.235 176.600 -0.651 0.000 1.066 258 K CA -1.051 54.827 56.287 -0.682 0.000 0.891 258 K CB 1.866 33.593 32.500 -1.289 0.000 1.438 258 K HN -0.261 nan 8.250 nan 0.000 0.464 259 A N 0.969 123.423 122.820 -0.610 0.000 2.330 259 A HA 0.580 4.900 4.320 0.000 0.000 0.313 259 A C -1.608 175.754 177.584 -0.369 0.000 1.124 259 A CA -0.630 51.235 52.037 -0.287 0.000 0.774 259 A CB 0.618 19.523 19.000 -0.158 0.000 1.198 259 A HN 0.534 nan 8.150 nan 0.000 0.465 260 W N 3.007 124.283 121.300 -0.040 0.000 2.532 260 W HA 0.611 5.272 4.660 0.000 0.000 0.321 260 W C -1.033 175.463 176.519 -0.039 0.000 1.037 260 W CA -0.413 56.917 57.345 -0.024 0.000 1.220 260 W CB 1.743 31.204 29.460 0.001 0.000 1.361 260 W HN 0.439 nan 8.180 nan 0.000 0.468 261 I N 2.154 122.789 120.570 0.107 0.000 2.647 261 I HA 0.331 4.501 4.170 0.000 0.000 0.295 261 I C -0.179 175.907 176.117 -0.051 0.000 1.078 261 I CA -0.589 60.722 61.300 0.018 0.000 1.048 261 I CB 2.508 40.474 38.000 -0.056 0.000 1.239 261 I HN 0.034 nan 8.210 nan 0.000 0.421 262 S N 5.648 121.362 115.700 0.024 0.000 2.538 262 S HA 0.748 5.218 4.470 0.000 0.000 0.288 262 S C -1.059 173.630 174.600 0.149 0.000 1.108 262 S CA -0.542 57.708 58.200 0.083 0.000 0.971 262 S CB 1.997 65.306 63.200 0.182 0.000 1.041 262 S HN 0.478 nan 8.310 nan 0.000 0.483 263 L N 2.744 124.113 121.223 0.243 0.000 2.455 263 L HA 0.917 5.257 4.340 0.000 0.000 0.264 263 L C -1.153 175.995 176.870 0.463 0.000 0.968 263 L CA -0.191 54.852 54.840 0.338 0.000 0.827 263 L CB 1.530 43.794 42.059 0.342 0.000 1.317 263 L HN 0.836 nan 8.230 nan 0.000 0.407 264 A N 3.370 126.449 122.820 0.431 0.000 2.610 264 A HA 0.774 5.094 4.320 0.000 0.000 0.291 264 A C -1.379 176.450 177.584 0.408 0.000 1.086 264 A CA -0.179 52.112 52.037 0.424 0.000 0.677 264 A CB 1.684 20.960 19.000 0.460 0.000 1.278 264 A HN 0.917 nan 8.150 nan 0.000 0.414 265 V N -1.422 118.655 119.914 0.273 0.000 3.177 265 V HA 0.766 4.886 4.120 0.000 0.000 0.319 265 V C 0.215 176.095 176.094 -0.357 0.000 1.125 265 V CA -0.645 61.644 62.300 -0.018 0.000 1.029 265 V CB 1.370 33.165 31.823 -0.047 0.000 1.119 265 V HN 1.086 nan 8.190 nan 0.000 0.452 266 E N 0.801 120.373 120.200 -1.047 0.000 2.351 266 E HA 0.427 4.777 4.350 0.000 0.000 0.266 266 E C 0.473 176.981 176.600 -0.153 0.000 1.031 266 E CA 0.504 56.431 56.400 -0.788 0.000 0.911 266 E CB 0.525 29.745 29.700 -0.800 0.000 0.986 266 E HN 1.024 nan 8.360 nan 0.000 0.446 267 G N 3.881 112.758 108.800 0.129 0.000 2.882 267 G HA2 0.197 4.157 3.960 0.000 0.000 0.164 267 G HA3 0.197 4.157 3.960 0.000 0.000 0.164 267 G C -0.597 174.469 174.900 0.277 0.000 1.429 267 G CA -0.457 44.817 45.100 0.290 0.000 1.059 267 G HN 0.568 nan 8.290 nan 0.000 0.581 268 E N 1.236 121.620 120.200 0.306 0.000 2.183 268 E HA 0.383 4.733 4.350 0.000 0.000 0.271 268 E C -2.341 174.404 176.600 0.242 0.000 0.919 268 E CA -1.825 54.731 56.400 0.261 0.000 0.781 268 E CB 2.295 32.141 29.700 0.244 0.000 1.140 268 E HN 0.205 nan 8.360 nan 0.000 0.402 269 P HA 0.096 nan 4.420 nan 0.000 0.278 269 P C 0.119 177.522 177.300 0.171 0.000 1.258 269 P CA -0.556 62.660 63.100 0.192 0.000 0.811 269 P CB 0.763 32.560 31.700 0.162 0.000 1.063 270 V N -2.146 117.836 119.914 0.113 0.000 2.763 270 V HA 0.106 4.226 4.120 0.000 0.000 0.306 270 V C 1.049 177.091 176.094 -0.086 0.000 1.059 270 V CA 0.027 62.308 62.300 -0.031 0.000 1.138 270 V CB -0.660 31.132 31.823 -0.051 0.000 0.940 270 V HN 0.952 nan 8.190 nan 0.000 0.489 271 N N 0.785 119.335 118.700 -0.250 0.000 2.818 271 N HA -0.186 4.554 4.740 0.000 0.000 0.250 271 N C 0.282 175.774 175.510 -0.029 0.000 1.108 271 N CA 0.745 53.708 53.050 -0.145 0.000 0.745 271 N CB -0.568 37.871 38.487 -0.080 0.000 1.104 271 N HN 1.183 nan 8.380 nan 0.000 0.557 272 S N -0.084 115.631 115.700 0.026 0.000 2.586 272 S HA 0.478 4.948 4.470 0.000 0.000 0.274 272 S C -1.377 173.286 174.600 0.104 0.000 1.281 272 S CA -1.184 57.074 58.200 0.096 0.000 1.035 272 S CB 1.509 64.804 63.200 0.158 0.000 0.962 272 S HN 0.020 nan 8.310 nan 0.000 0.512 273 P HA 0.067 nan 4.420 nan 0.000 0.225 273 P C -0.044 177.337 177.300 0.134 0.000 1.148 273 P CA 0.998 64.165 63.100 0.112 0.000 0.779 273 P CB -0.055 31.703 31.700 0.097 0.000 0.780 274 N N -2.530 116.254 118.700 0.140 0.000 2.238 274 N HA 0.040 4.780 4.740 0.000 0.000 0.222 274 N C 0.981 176.497 175.510 0.011 0.000 1.133 274 N CA -0.337 52.770 53.050 0.095 0.000 0.854 274 N CB -0.297 38.312 38.487 0.205 0.000 1.041 274 N HN 0.024 nan 8.380 nan 0.000 0.510 275 Y N 0.634 120.877 120.300 -0.095 0.000 2.069 275 Y HA -0.304 4.246 4.550 0.000 0.000 0.278 275 Y C 1.167 176.875 175.900 -0.322 0.000 1.175 275 Y CA 1.883 59.839 58.100 -0.240 0.000 1.134 275 Y CB -0.207 38.016 38.460 -0.394 0.000 0.965 275 Y HN 0.078 nan 8.280 nan 0.000 0.498 276 F N -1.743 118.204 119.950 -0.004 0.000 2.293 276 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 276 F C 2.268 177.932 175.800 -0.228 0.000 1.089 276 F CA 0.911 58.843 58.000 -0.114 0.000 1.377 276 F CB -0.565 38.447 39.000 0.021 0.000 1.051 276 F HN -0.165 nan 8.300 nan 0.000 0.511 277 V N 0.118 119.968 119.914 -0.106 0.000 2.407 277 V HA -0.311 3.809 4.120 0.000 0.000 0.248 277 V C 2.516 178.185 176.094 -0.710 0.000 1.055 277 V CA 1.823 63.929 62.300 -0.322 0.000 1.049 277 V CB -1.259 30.381 31.823 -0.306 0.000 0.662 277 V HN 0.364 nan 8.190 nan 0.000 0.455 278 A N -0.479 121.824 122.820 -0.863 0.000 1.897 278 A HA -0.164 4.156 4.320 0.000 0.000 0.215 278 A C 2.319 179.711 177.584 -0.321 0.000 1.181 278 A CA 1.546 52.983 52.037 -1.001 0.000 0.620 278 A CB -0.352 18.351 19.000 -0.496 0.000 0.821 278 A HN 0.501 nan 8.150 nan 0.000 0.443 279 K N -0.663 119.576 120.400 -0.268 0.000 2.148 279 K HA -0.015 4.305 4.320 0.000 0.000 0.204 279 K C 1.955 178.511 176.600 -0.073 0.000 1.050 279 K CA 1.224 57.427 56.287 -0.140 0.000 0.942 279 K CB -0.290 32.093 32.500 -0.195 0.000 0.724 279 K HN 0.533 nan 8.250 nan 0.000 0.446 280 L N 0.547 121.700 121.223 -0.118 0.000 2.072 280 L HA -0.105 4.236 4.340 0.000 0.000 0.205 280 L C 2.322 179.121 176.870 -0.118 0.000 1.079 280 L CA 1.219 55.995 54.840 -0.107 0.000 0.752 280 L CB -0.283 41.705 42.059 -0.119 0.000 0.906 280 L HN 0.083 nan 8.230 nan 0.000 0.436 281 A N 0.047 122.769 122.820 -0.164 0.000 1.908 281 A HA -0.193 4.127 4.320 0.000 0.000 0.218 281 A C 2.420 180.133 177.584 0.214 0.000 1.181 281 A CA 1.762 53.758 52.037 -0.068 0.000 0.627 281 A CB -1.012 17.800 19.000 -0.313 0.000 0.818 281 A HN 0.588 nan 8.150 nan 0.000 0.445 282 A N -1.278 121.744 122.820 0.337 0.000 1.969 282 A HA -0.126 4.194 4.320 0.000 0.000 0.218 282 A C 2.095 179.689 177.584 0.017 0.000 1.169 282 A CA 1.935 54.046 52.037 0.123 0.000 0.635 282 A CB -0.385 18.548 19.000 -0.111 0.000 0.810 282 A HN 0.529 nan 8.150 nan 0.000 0.445 283 Q N 0.043 119.832 119.800 -0.018 0.000 2.230 283 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 283 Q C 1.636 177.571 176.000 -0.108 0.000 0.963 283 Q CA 1.205 56.987 55.803 -0.035 0.000 0.866 283 Q CB -0.495 28.218 28.738 -0.041 0.000 0.931 283 Q HN 0.706 nan 8.270 nan 0.000 0.452 284 I N -0.493 119.931 120.570 -0.244 0.000 2.163 284 I HA -0.266 3.904 4.170 0.000 0.000 0.243 284 I C 1.149 176.978 176.117 -0.480 0.000 1.085 284 I CA 1.231 62.269 61.300 -0.437 0.000 1.347 284 I CB -0.224 37.349 38.000 -0.712 0.000 1.044 284 I HN 0.193 nan 8.210 nan 0.000 0.408 285 F N 0.537 120.409 119.950 -0.131 0.000 2.569 285 F HA 0.269 4.796 4.527 -0.000 0.000 0.295 285 F C 1.890 177.664 175.800 -0.044 0.000 1.115 285 F CA 0.408 58.240 58.000 -0.280 0.000 1.450 285 F CB -1.263 37.202 39.000 -0.893 0.000 1.107 285 F HN 0.145 nan 8.300 nan 0.000 0.563 286 G N 0.364 109.245 108.800 0.136 0.000 2.582 286 G HA2 -0.266 3.694 3.960 0.000 0.000 0.300 286 G HA3 -0.266 3.694 3.960 0.000 0.000 0.300 286 G C 0.004 175.214 174.900 0.518 0.000 1.300 286 G CA 0.122 45.389 45.100 0.279 0.000 0.959 286 G HN 0.362 nan 8.290 nan 0.000 0.548 287 S N -1.232 114.643 115.700 0.292 0.000 2.600 287 S HA 0.712 5.182 4.470 0.000 0.000 0.300 287 S C -0.991 173.554 174.600 -0.092 0.000 1.087 287 S CA 0.035 58.327 58.200 0.154 0.000 0.965 287 S CB 2.121 65.403 63.200 0.136 0.000 1.089 287 S HN 1.138 nan 8.310 nan 0.000 0.496 288 Y N 1.353 121.319 120.300 -0.556 0.000 2.519 288 Y HA 0.504 5.054 4.550 -0.000 0.000 0.336 288 Y C -1.362 174.335 175.900 -0.338 0.000 1.089 288 Y CA -0.563 57.191 58.100 -0.576 0.000 1.025 288 Y CB 1.397 39.161 38.460 -1.161 0.000 1.318 288 Y HN 0.764 nan 8.280 nan 0.000 0.452 289 N N 4.249 122.461 118.700 -0.814 0.000 2.576 289 N HA 0.469 5.209 4.740 0.000 0.000 0.269 289 N C 0.150 175.087 175.510 -0.955 0.000 1.058 289 N CA 0.306 52.961 53.050 -0.659 0.000 0.860 289 N CB 1.640 39.981 38.487 -0.243 0.000 1.249 289 N HN 0.870 nan 8.380 nan 0.000 0.525 290 A N 2.987 125.090 122.820 -1.195 0.000 2.032 290 A HA -0.116 4.204 4.320 0.000 0.000 0.221 290 A C 0.995 178.188 177.584 -0.652 0.000 1.165 290 A CA 1.145 52.626 52.037 -0.927 0.000 0.645 290 A CB -0.593 17.964 19.000 -0.738 0.000 0.807 290 A HN 0.732 nan 8.150 nan 0.000 0.453 291 F N -0.045 119.781 119.950 -0.205 0.000 2.789 291 F HA 0.116 4.643 4.527 -0.000 0.000 0.300 291 F C 0.662 176.407 175.800 -0.093 0.000 1.132 291 F CA 0.143 58.078 58.000 -0.109 0.000 1.404 291 F CB 0.331 39.283 39.000 -0.080 0.000 1.114 291 F HN 0.024 nan 8.300 nan 0.000 0.584 292 E N 1.241 121.432 120.200 -0.015 0.000 2.081 292 E HA 0.147 4.497 4.350 0.000 0.000 0.281 292 E C -1.781 174.807 176.600 -0.020 0.000 0.986 292 E CA -1.878 54.515 56.400 -0.011 0.000 0.796 292 E CB 1.218 30.897 29.700 -0.035 0.000 1.085 292 E HN 0.028 nan 8.360 nan 0.000 0.398 293 P HA -0.236 nan 4.420 nan 0.000 0.215 293 P C 1.079 178.391 177.300 0.020 0.000 1.163 293 P CA 1.944 65.053 63.100 0.016 0.000 0.894 293 P CB 0.332 32.044 31.700 0.020 0.000 0.791 294 A N -1.099 121.732 122.820 0.017 0.000 1.969 294 A HA -0.158 4.162 4.320 0.000 0.000 0.218 294 A C 2.472 180.077 177.584 0.035 0.000 1.169 294 A CA 1.952 54.003 52.037 0.023 0.000 0.635 294 A CB -1.582 17.429 19.000 0.019 0.000 0.810 294 A HN 0.195 nan 8.150 nan 0.000 0.445 295 S N -0.410 115.305 115.700 0.024 0.000 2.399 295 S HA -0.150 4.320 4.470 0.000 0.000 0.231 295 S C 2.029 176.725 174.600 0.160 0.000 1.022 295 S CA 1.212 59.441 58.200 0.048 0.000 0.983 295 S CB -0.340 62.825 63.200 -0.059 0.000 0.803 295 S HN 0.644 nan 8.310 nan 0.000 0.480 296 R N 0.215 120.800 120.500 0.141 0.000 2.235 296 R HA 0.141 4.481 4.340 0.000 0.000 0.213 296 R C 1.342 177.709 176.300 0.111 0.000 1.059 296 R CA 0.667 56.893 56.100 0.210 0.000 0.997 296 R CB -0.207 30.177 30.300 0.139 0.000 0.884 296 R HN 0.432 nan 8.270 nan 0.000 0.462 297 L N 0.693 121.962 121.223 0.076 0.000 2.628 297 L HA 0.116 4.456 4.340 0.000 0.000 0.229 297 L C 0.425 177.320 176.870 0.042 0.000 1.137 297 L CA -0.086 54.782 54.840 0.046 0.000 0.909 297 L CB 0.007 42.086 42.059 0.033 0.000 1.137 297 L HN 0.077 nan 8.230 nan 0.000 0.470 298 Q N 0.611 120.446 119.800 0.059 0.000 2.432 298 Q HA 0.104 4.444 4.340 0.000 0.000 0.264 298 Q C 0.960 176.982 176.000 0.037 0.000 1.035 298 Q CA 0.173 56.007 55.803 0.051 0.000 0.908 298 Q CB 0.655 29.438 28.738 0.074 0.000 1.280 298 Q HN 0.283 nan 8.270 nan 0.000 0.455 299 G N 2.715 111.530 108.800 0.026 0.000 3.197 299 G HA2 0.317 4.277 3.960 0.000 0.000 0.257 299 G HA3 0.317 4.277 3.960 0.000 0.000 0.257 299 G C -0.242 174.669 174.900 0.018 0.000 0.835 299 G CA -0.111 44.997 45.100 0.014 0.000 2.001 299 G HN 0.409 nan 8.290 nan 0.000 0.625 300 I N 0.395 120.988 120.570 0.038 0.000 2.439 300 I HA 0.194 4.364 4.170 0.000 0.000 0.283 300 I C 0.958 177.109 176.117 0.057 0.000 1.023 300 I CA -0.759 60.582 61.300 0.068 0.000 1.100 300 I CB 2.124 40.206 38.000 0.136 0.000 1.238 300 I HN 0.168 nan 8.210 nan 0.000 0.445 301 K N 3.247 123.683 120.400 0.060 0.000 2.152 301 K HA -0.186 4.134 4.320 0.000 0.000 0.206 301 K C 1.827 178.426 176.600 -0.001 0.000 1.048 301 K CA 1.214 57.520 56.287 0.032 0.000 0.933 301 K CB 0.013 32.543 32.500 0.049 0.000 0.721 301 K HN 0.485 nan 8.250 nan 0.000 0.447 302 L N 1.593 122.838 121.223 0.037 0.000 2.127 302 L HA -0.146 4.194 4.340 0.000 0.000 0.211 302 L C 1.784 178.595 176.870 -0.098 0.000 1.089 302 L CA 1.442 56.251 54.840 -0.051 0.000 0.757 302 L CB -0.287 41.741 42.059 -0.052 0.000 0.899 302 L HN 0.144 nan 8.230 nan 0.000 0.434 303 L N -0.794 120.395 121.223 -0.057 0.000 2.191 303 L HA -0.200 4.141 4.340 0.000 0.000 0.212 303 L C 2.048 178.840 176.870 -0.131 0.000 1.103 303 L CA 1.080 55.841 54.840 -0.131 0.000 0.769 303 L CB -0.825 41.165 42.059 -0.114 0.000 0.908 303 L HN 0.326 nan 8.230 nan 0.000 0.438 304 D N 0.010 120.340 120.400 -0.117 0.000 2.144 304 D HA -0.137 4.503 4.640 0.000 0.000 0.200 304 D C 1.791 177.972 176.300 -0.197 0.000 0.978 304 D CA 1.156 55.082 54.000 -0.123 0.000 0.833 304 D CB -0.201 40.540 40.800 -0.098 0.000 0.961 304 D HN 0.477 nan 8.370 nan 0.000 0.470 305 N N 0.231 118.739 118.700 -0.319 0.000 2.207 305 N HA -0.062 4.678 4.740 0.000 0.000 0.182 305 N C 1.847 177.098 175.510 -0.432 0.000 1.020 305 N CA 0.613 53.293 53.050 -0.616 0.000 0.858 305 N CB 0.065 37.845 38.487 -1.179 0.000 0.991 305 N HN 0.215 nan 8.380 nan 0.000 0.427 306 I N -1.275 119.155 120.570 -0.235 0.000 3.419 306 I HA 0.045 4.215 4.170 0.000 0.000 0.286 306 I C 1.492 177.612 176.117 0.005 0.000 1.268 306 I CA 0.901 62.169 61.300 -0.052 0.000 1.414 306 I CB -0.090 37.915 38.000 0.009 0.000 1.074 306 I HN 0.000 nan 8.210 nan 0.000 0.457 307 Q N 0.996 120.771 119.800 -0.041 0.000 2.354 307 Q HA -0.065 4.275 4.340 0.000 0.000 0.203 307 Q C 1.909 177.898 176.000 -0.018 0.000 0.933 307 Q CA 0.835 56.635 55.803 -0.004 0.000 0.901 307 Q CB -0.021 28.710 28.738 -0.012 0.000 1.007 307 Q HN 0.710 nan 8.270 nan 0.000 0.495 308 E N 0.541 120.717 120.200 -0.039 0.000 2.049 308 E HA -0.204 4.146 4.350 0.000 0.000 0.198 308 E C 0.386 176.840 176.600 -0.243 0.000 1.007 308 E CA 1.236 57.554 56.400 -0.138 0.000 0.809 308 E CB 0.107 29.743 29.700 -0.106 0.000 0.749 308 E HN 0.390 nan 8.360 nan 0.000 0.450 309 Y N -0.192 120.119 120.300 0.019 0.000 2.607 309 Y HA 0.210 4.760 4.550 -0.000 0.000 0.266 309 Y C -0.220 175.699 175.900 0.032 0.000 1.178 309 Y CA -0.344 57.775 58.100 0.030 0.000 1.226 309 Y CB 0.579 39.067 38.460 0.047 0.000 1.144 309 Y HN 0.006 nan 8.280 nan 0.000 0.528 310 Q N 0.683 120.557 119.800 0.124 0.000 2.434 310 Q HA -0.201 4.139 4.340 0.000 0.000 0.366 310 Q C 0.265 176.335 176.000 0.117 0.000 1.398 310 Q CA 0.101 55.962 55.803 0.095 0.000 1.074 310 Q CB -1.082 27.682 28.738 0.043 0.000 1.236 310 Q HN 0.473 nan 8.270 nan 0.000 0.329 311 L N -0.256 121.053 121.223 0.144 0.000 2.275 311 L HA 0.059 4.399 4.340 0.000 0.000 0.215 311 L C 1.147 178.092 176.870 0.125 0.000 1.119 311 L CA 1.568 56.492 54.840 0.139 0.000 0.790 311 L CB -0.805 41.356 42.059 0.169 0.000 0.919 311 L HN 0.884 nan 8.230 nan 0.000 0.443 312 C N -5.633 113.760 119.300 0.155 0.000 3.311 312 C HA 0.444 4.904 4.460 0.000 0.000 0.325 312 C C 1.029 176.085 174.990 0.110 0.000 1.352 312 C CA -1.000 58.106 59.018 0.147 0.000 1.308 312 C CB 1.043 28.929 27.740 0.244 0.000 1.619 312 C HN 0.094 nan 8.230 nan 0.000 0.469 313 D N 1.184 121.608 120.400 0.039 0.000 2.240 313 D HA 0.154 4.794 4.640 0.000 0.000 0.206 313 D C 0.442 176.688 176.300 -0.090 0.000 0.963 313 D CA 1.447 55.411 54.000 -0.061 0.000 0.863 313 D CB 0.140 40.990 40.800 0.084 0.000 0.973 313 D HN 0.859 nan 8.370 nan 0.000 0.501 314 N N -0.510 118.227 118.700 0.062 0.000 3.322 314 N HA 0.239 4.979 4.740 0.000 0.000 0.233 314 N C -1.384 174.290 175.510 0.273 0.000 1.399 314 N CA -0.621 52.461 53.050 0.052 0.000 0.894 314 N CB 1.402 39.894 38.487 0.008 0.000 1.440 314 N HN -0.029 nan 8.380 nan 0.000 0.503 315 F N -1.434 118.687 119.950 0.285 0.000 2.668 315 F HA 0.638 5.165 4.527 -0.000 0.000 0.309 315 F C -1.921 174.064 175.800 0.308 0.000 1.117 315 F CA -0.934 57.235 58.000 0.282 0.000 0.951 315 F CB 1.541 40.792 39.000 0.419 0.000 1.323 315 F HN 0.624 nan 8.300 nan 0.000 0.451 316 N N 0.596 119.676 118.700 0.633 0.000 2.503 316 N HA 0.216 4.956 4.740 0.000 0.000 0.287 316 N C -2.004 173.766 175.510 0.434 0.000 1.096 316 N CA -0.562 52.799 53.050 0.519 0.000 0.936 316 N CB 1.527 40.211 38.487 0.329 0.000 1.570 316 N HN 0.858 nan 8.380 nan 0.000 0.504 317 H N 1.627 120.902 119.070 0.342 0.000 2.505 317 H HA 0.479 5.035 4.556 -0.000 0.000 0.351 317 H C -0.574 174.707 175.328 -0.079 0.000 1.151 317 H CA 0.073 56.107 56.048 -0.023 0.000 1.339 317 H CB 1.227 30.943 29.762 -0.077 0.000 1.483 317 H HN 0.594 nan 8.280 nan 0.000 0.558 318 F N -1.162 118.699 119.950 -0.150 0.000 2.643 318 F HA 0.432 4.959 4.527 0.000 0.000 0.314 318 F C -0.356 175.255 175.800 -0.315 0.000 1.096 318 F CA -1.267 56.645 58.000 -0.146 0.000 0.953 318 F CB 1.637 40.623 39.000 -0.023 0.000 1.345 318 F HN 0.294 nan 8.300 nan 0.000 0.468 319 S N 2.188 117.985 115.700 0.160 0.000 2.216 319 S HA 0.520 4.990 4.470 0.000 0.000 0.156 319 S C -1.476 173.213 174.600 0.148 0.000 1.665 319 S CA -0.403 57.890 58.200 0.155 0.000 1.262 319 S CB -0.318 62.937 63.200 0.093 0.000 1.207 319 S HN 0.536 nan 8.310 nan 0.000 0.427 320 L N 3.197 124.560 121.223 0.234 0.000 2.410 320 L HA 0.468 4.808 4.340 0.000 0.000 0.273 320 L C 0.445 177.255 176.870 -0.100 0.000 1.144 320 L CA 0.636 55.490 54.840 0.022 0.000 0.863 320 L CB 0.896 43.009 42.059 0.090 0.000 1.140 320 L HN 0.460 nan 8.230 nan 0.000 0.463 321 S N 3.470 118.995 115.700 -0.292 0.000 2.502 321 S HA 0.736 5.206 4.470 0.000 0.000 0.304 321 S C -0.921 173.417 174.600 -0.438 0.000 1.097 321 S CA -0.467 57.627 58.200 -0.177 0.000 1.045 321 S CB 1.154 64.457 63.200 0.171 0.000 1.019 321 S HN 0.352 nan 8.310 nan 0.000 0.481 322 Y N 0.661 121.074 120.300 0.188 0.000 2.693 322 Y HA 0.459 5.009 4.550 0.000 0.000 0.331 322 Y C 1.511 177.470 175.900 0.099 0.000 1.092 322 Y CA -1.216 56.962 58.100 0.129 0.000 1.131 322 Y CB 0.889 39.393 38.460 0.074 0.000 1.318 322 Y HN 0.544 nan 8.280 nan 0.000 0.510 323 K N 0.137 120.690 120.400 0.255 0.000 2.026 323 K HA -0.176 4.144 4.320 0.000 0.000 0.208 323 K C 0.345 177.021 176.600 0.127 0.000 1.048 323 K CA 2.442 58.820 56.287 0.151 0.000 0.929 323 K CB -0.143 32.431 32.500 0.124 0.000 0.713 323 K HN 0.715 nan 8.250 nan 0.000 0.439 324 D N -0.567 119.904 120.400 0.117 0.000 2.327 324 D HA 0.056 4.696 4.640 0.000 0.000 0.205 324 D C 0.667 177.042 176.300 0.126 0.000 0.989 324 D CA 0.314 54.369 54.000 0.091 0.000 0.873 324 D CB 0.910 41.733 40.800 0.038 0.000 0.955 324 D HN 0.070 nan 8.370 nan 0.000 0.515 325 S N -1.941 113.862 115.700 0.171 0.000 2.755 325 S HA 0.677 5.147 4.470 0.000 0.000 0.286 325 S C -1.129 173.706 174.600 0.393 0.000 1.207 325 S CA -0.177 58.183 58.200 0.267 0.000 0.892 325 S CB 1.431 64.812 63.200 0.302 0.000 1.240 325 S HN 0.215 nan 8.310 nan 0.000 0.525 326 G N 0.044 109.153 108.800 0.516 0.000 2.608 326 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 326 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 326 G C -2.420 172.828 174.900 0.579 0.000 1.425 326 G CA -0.571 44.840 45.100 0.518 0.000 0.787 326 G HN 0.709 nan 8.290 nan 0.000 0.484 327 L N -0.192 121.337 121.223 0.510 0.000 2.409 327 L HA 0.567 4.907 4.340 0.000 0.000 0.272 327 L C -1.567 175.634 176.870 0.552 0.000 0.980 327 L CA -0.517 54.617 54.840 0.491 0.000 0.826 327 L CB 2.746 45.082 42.059 0.462 0.000 1.268 327 L HN 0.675 nan 8.230 nan 0.000 0.407 328 W N 4.151 125.599 121.300 0.247 0.000 2.538 328 W HA 0.701 5.361 4.660 -0.000 0.000 0.322 328 W C 0.078 176.504 176.519 -0.155 0.000 1.028 328 W CA 0.164 57.563 57.345 0.091 0.000 1.228 328 W CB 1.820 31.360 29.460 0.134 0.000 1.356 328 W HN 0.601 nan 8.180 nan 0.000 0.452 329 G N 3.614 111.807 108.800 -1.012 0.000 2.441 329 G HA2 0.393 4.353 3.960 0.000 0.000 0.225 329 G HA3 0.393 4.353 3.960 0.000 0.000 0.225 329 G C -1.583 172.563 174.900 -1.257 0.000 1.200 329 G CA -0.226 44.359 45.100 -0.858 0.000 0.947 329 G HN 1.025 nan 8.290 nan 0.000 0.484 330 F N -0.979 118.498 119.950 -0.789 0.000 2.711 330 F HA 0.867 5.394 4.527 -0.000 0.000 0.313 330 F C -0.828 174.995 175.800 0.037 0.000 1.141 330 F CA -0.988 56.650 58.000 -0.604 0.000 0.941 330 F CB 1.776 40.273 39.000 -0.839 0.000 1.349 330 F HN 0.577 nan 8.300 nan 0.000 0.464 331 S N 0.663 116.289 115.700 -0.123 0.000 2.542 331 S HA 0.768 5.238 4.470 0.000 0.000 0.293 331 S C -1.034 173.394 174.600 -0.286 0.000 1.089 331 S CA -0.663 57.442 58.200 -0.160 0.000 0.961 331 S CB 2.032 65.343 63.200 0.185 0.000 1.062 331 S HN 0.883 nan 8.310 nan 0.000 0.483 332 T N 0.609 115.009 114.554 -0.258 0.000 2.853 332 T HA 0.727 5.077 4.350 0.000 0.000 0.311 332 T C -1.964 172.728 174.700 -0.013 0.000 1.307 332 T CA -0.353 61.701 62.100 -0.076 0.000 1.019 332 T CB 1.393 70.169 68.868 -0.155 0.000 1.264 332 T HN 0.858 nan 8.240 nan 0.000 0.497 333 A N 1.807 124.626 122.820 -0.001 0.000 2.393 333 A HA 0.854 5.174 4.320 0.000 0.000 0.306 333 A C -0.358 177.119 177.584 -0.177 0.000 1.050 333 A CA -0.628 51.286 52.037 -0.206 0.000 0.724 333 A CB 2.001 20.904 19.000 -0.161 0.000 1.248 333 A HN 0.922 nan 8.150 nan 0.000 0.424 334 T N 0.378 114.752 114.554 -0.300 0.000 2.932 334 T HA 0.496 4.846 4.350 0.000 0.000 0.318 334 T C 0.147 174.719 174.700 -0.213 0.000 1.265 334 T CA -0.421 61.577 62.100 -0.169 0.000 1.036 334 T CB 1.303 70.129 68.868 -0.071 0.000 1.209 334 T HN 0.610 nan 8.240 nan 0.000 0.484 335 R N 1.964 122.395 120.500 -0.115 0.000 2.334 335 R HA 0.290 4.630 4.340 0.000 0.000 0.212 335 R C 0.841 177.111 176.300 -0.050 0.000 0.897 335 R CA 0.015 56.059 56.100 -0.093 0.000 1.056 335 R CB 0.161 30.440 30.300 -0.036 0.000 1.046 335 R HN 0.534 nan 8.270 nan 0.000 0.513 336 N N 1.140 119.821 118.700 -0.031 0.000 3.124 336 N HA -0.009 4.731 4.740 0.000 0.000 0.284 336 N C 1.156 176.650 175.510 -0.025 0.000 1.209 336 N CA -0.290 52.757 53.050 -0.006 0.000 1.149 336 N CB 0.739 39.243 38.487 0.028 0.000 1.434 336 N HN 0.019 nan 8.380 nan 0.000 0.529 337 V N -0.271 119.620 119.914 -0.039 0.000 3.078 337 V HA -0.100 4.020 4.120 0.000 0.000 0.265 337 V C 1.797 177.869 176.094 -0.038 0.000 1.122 337 V CA 1.821 64.093 62.300 -0.047 0.000 1.141 337 V CB -0.794 30.998 31.823 -0.052 0.000 0.735 337 V HN 0.601 nan 8.190 nan 0.000 0.498 338 T N -3.560 110.976 114.554 -0.031 0.000 3.086 338 T HA 0.325 4.675 4.350 0.000 0.000 0.250 338 T C 1.123 175.795 174.700 -0.047 0.000 1.074 338 T CA 0.429 62.508 62.100 -0.037 0.000 0.988 338 T CB -0.078 68.772 68.868 -0.031 0.000 0.988 338 T HN 0.476 nan 8.240 nan 0.000 0.530 339 M N 0.224 119.802 119.600 -0.038 0.000 2.596 339 M HA 0.471 4.951 4.480 0.000 0.000 0.364 339 M C 0.847 177.128 176.300 -0.032 0.000 1.158 339 M CA -0.148 55.126 55.300 -0.044 0.000 0.940 339 M CB 0.247 32.831 32.600 -0.027 0.000 1.388 339 M HN 0.113 nan 8.290 nan 0.000 0.522 340 I N 1.546 122.094 120.570 -0.037 0.000 2.264 340 I HA -0.322 3.848 4.170 0.000 0.000 0.248 340 I C 2.334 178.423 176.117 -0.046 0.000 1.111 340 I CA 1.543 62.824 61.300 -0.031 0.000 1.382 340 I CB -0.378 37.600 38.000 -0.038 0.000 1.060 340 I HN 0.484 nan 8.210 nan 0.000 0.418 341 D N 0.758 121.112 120.400 -0.076 0.000 2.149 341 D HA -0.255 4.385 4.640 0.000 0.000 0.198 341 D C 1.398 177.613 176.300 -0.141 0.000 0.990 341 D CA 1.518 55.450 54.000 -0.112 0.000 0.839 341 D CB -0.601 40.116 40.800 -0.138 0.000 0.948 341 D HN 0.379 nan 8.370 nan 0.000 0.460 342 D N 0.689 121.003 120.400 -0.142 0.000 2.149 342 D HA -0.053 4.587 4.640 0.000 0.000 0.201 342 D C 2.341 178.603 176.300 -0.063 0.000 0.972 342 D CA 0.092 53.970 54.000 -0.204 0.000 0.835 342 D CB -0.028 40.705 40.800 -0.112 0.000 0.966 342 D HN 0.239 nan 8.370 nan 0.000 0.476 343 L N 1.024 122.266 121.223 0.031 0.000 1.989 343 L HA -0.190 4.150 4.340 0.000 0.000 0.211 343 L C 2.337 179.208 176.870 0.002 0.000 1.071 343 L CA 1.117 56.007 54.840 0.084 0.000 0.749 343 L CB -0.160 41.951 42.059 0.086 0.000 0.890 343 L HN -0.014 nan 8.230 nan 0.000 0.431 344 I N -0.651 119.897 120.570 -0.035 0.000 2.179 344 I HA -0.323 3.847 4.170 0.000 0.000 0.242 344 I C 2.490 178.467 176.117 -0.234 0.000 1.088 344 I CA 1.586 62.819 61.300 -0.112 0.000 1.357 344 I CB -1.727 36.224 38.000 -0.081 0.000 1.051 344 I HN 0.433 nan 8.210 nan 0.000 0.409 345 H N 1.180 120.069 119.070 -0.303 0.000 2.290 345 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 345 H C 2.080 177.200 175.328 -0.347 0.000 1.087 345 H CA 2.096 57.920 56.048 -0.372 0.000 1.291 345 H CB -0.386 29.095 29.762 -0.467 0.000 1.369 345 H HN 0.110 nan 8.280 nan 0.000 0.492 346 F N 0.284 120.048 119.950 -0.310 0.000 2.134 346 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 346 F C 2.775 178.284 175.800 -0.485 0.000 1.097 346 F CA 1.680 59.460 58.000 -0.367 0.000 1.264 346 F CB -1.037 37.848 39.000 -0.191 0.000 1.001 346 F HN 0.208 nan 8.300 nan 0.000 0.479 347 T N 0.305 114.617 114.554 -0.404 0.000 2.674 347 T HA -0.163 4.187 4.350 0.000 0.000 0.265 347 T C 2.022 176.018 174.700 -1.175 0.000 1.039 347 T CA 1.253 62.854 62.100 -0.832 0.000 1.150 347 T CB -0.557 67.630 68.868 -1.135 0.000 0.864 347 T HN -0.001 nan 8.240 nan 0.000 0.427 348 L N 0.781 121.369 121.223 -1.059 0.000 2.201 348 L HA 0.029 4.369 4.340 0.000 0.000 0.212 348 L C 2.412 178.981 176.870 -0.501 0.000 1.105 348 L CA 1.407 55.695 54.840 -0.921 0.000 0.775 348 L CB -0.546 41.122 42.059 -0.651 0.000 0.913 348 L HN 0.020 nan 8.230 nan 0.000 0.440 349 K N -0.603 119.513 120.400 -0.473 0.000 2.097 349 K HA -0.099 4.221 4.320 0.000 0.000 0.205 349 K C 2.093 178.602 176.600 -0.152 0.000 1.050 349 K CA 0.839 56.943 56.287 -0.305 0.000 0.938 349 K CB -0.181 32.105 32.500 -0.356 0.000 0.718 349 K HN 0.329 nan 8.250 nan 0.000 0.442 350 Q N -0.623 119.045 119.800 -0.220 0.000 2.079 350 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 350 Q C 1.995 178.024 176.000 0.048 0.000 0.974 350 Q CA 1.095 56.843 55.803 -0.093 0.000 0.840 350 Q CB -0.262 28.323 28.738 -0.254 0.000 0.898 350 Q HN 0.364 nan 8.270 nan 0.000 0.430 351 W N 1.494 122.561 121.300 -0.388 0.000 2.342 351 W HA -0.100 4.560 4.660 0.000 0.000 0.297 351 W C 1.805 178.354 176.519 0.050 0.000 1.213 351 W CA 0.524 57.777 57.345 -0.154 0.000 1.251 351 W CB -1.342 28.034 29.460 -0.140 0.000 1.136 351 W HN 0.364 nan 8.180 nan 0.000 0.526 352 N N 0.028 118.864 118.700 0.226 0.000 2.137 352 N HA -0.207 4.533 4.740 0.000 0.000 0.190 352 N C 1.755 177.471 175.510 0.343 0.000 1.017 352 N CA 1.491 54.693 53.050 0.254 0.000 0.859 352 N CB -0.395 38.166 38.487 0.122 0.000 1.002 352 N HN 0.163 nan 8.380 nan 0.000 0.428 353 R N 0.804 121.467 120.500 0.273 0.000 2.159 353 R HA -0.065 4.275 4.340 0.000 0.000 0.237 353 R C 2.019 178.453 176.300 0.223 0.000 1.131 353 R CA 0.725 56.968 56.100 0.239 0.000 0.982 353 R CB -0.322 30.114 30.300 0.228 0.000 0.868 353 R HN 0.325 nan 8.270 nan 0.000 0.453 354 L N -0.130 121.262 121.223 0.282 0.000 2.191 354 L HA -0.160 4.180 4.340 0.000 0.000 0.212 354 L C 1.917 178.861 176.870 0.124 0.000 1.103 354 L CA 1.236 56.197 54.840 0.201 0.000 0.769 354 L CB -0.483 41.716 42.059 0.232 0.000 0.908 354 L HN 0.220 nan 8.230 nan 0.000 0.438 355 T N -0.183 114.451 114.554 0.134 0.000 3.009 355 T HA 0.033 4.383 4.350 0.000 0.000 0.258 355 T C 1.720 176.372 174.700 -0.079 0.000 1.063 355 T CA 1.133 63.239 62.100 0.010 0.000 1.139 355 T CB 0.194 69.069 68.868 0.012 0.000 0.890 355 T HN 0.460 nan 8.240 nan 0.000 0.471 356 I N -1.289 119.274 120.570 -0.012 0.000 4.244 356 I HA 0.351 4.521 4.170 0.000 0.000 0.318 356 I C 1.432 177.553 176.117 0.006 0.000 1.282 356 I CA 0.052 61.326 61.300 -0.044 0.000 1.276 356 I CB 0.512 38.486 38.000 -0.043 0.000 1.183 356 I HN 0.108 nan 8.210 nan 0.000 0.431 357 S N 0.388 116.117 115.700 0.048 0.000 2.993 357 S HA 0.262 4.732 4.470 0.000 0.000 0.257 357 S C 0.177 174.804 174.600 0.045 0.000 0.997 357 S CA -0.199 58.026 58.200 0.043 0.000 1.191 357 S CB -0.278 62.955 63.200 0.054 0.000 1.143 357 S HN 0.151 nan 8.310 nan 0.000 0.655 358 V N 4.633 124.578 119.914 0.052 0.000 2.617 358 V HA 0.340 4.460 4.120 0.000 0.000 0.304 358 V C 0.751 176.850 176.094 0.008 0.000 1.040 358 V CA 1.076 63.397 62.300 0.034 0.000 1.149 358 V CB 0.499 32.338 31.823 0.027 0.000 0.914 358 V HN 0.725 nan 8.190 nan 0.000 0.487 359 T N 2.321 116.874 114.554 -0.002 0.000 2.874 359 T HA 0.210 4.560 4.350 0.000 0.000 0.281 359 T C 0.972 175.659 174.700 -0.022 0.000 0.994 359 T CA -0.079 62.016 62.100 -0.009 0.000 1.015 359 T CB 1.102 69.966 68.868 -0.007 0.000 1.028 359 T HN 0.733 nan 8.240 nan 0.000 0.523 360 D N 0.512 120.900 120.400 -0.020 0.000 2.117 360 D HA -0.142 4.498 4.640 0.000 0.000 0.197 360 D C 2.312 178.593 176.300 -0.032 0.000 0.987 360 D CA 2.102 56.087 54.000 -0.026 0.000 0.829 360 D CB -0.281 40.507 40.800 -0.021 0.000 0.961 360 D HN 0.869 nan 8.370 nan 0.000 0.460 361 T N -1.667 112.870 114.554 -0.028 0.000 2.867 361 T HA -0.092 4.258 4.350 0.000 0.000 0.268 361 T C 1.747 176.421 174.700 -0.043 0.000 1.057 361 T CA 0.938 63.019 62.100 -0.031 0.000 1.136 361 T CB -0.205 68.648 68.868 -0.023 0.000 0.874 361 T HN 0.154 nan 8.240 nan 0.000 0.466 362 E N 0.572 120.743 120.200 -0.049 0.000 2.072 362 E HA -0.043 4.307 4.350 0.000 0.000 0.191 362 E C 2.365 178.910 176.600 -0.092 0.000 0.985 362 E CA 1.106 57.461 56.400 -0.075 0.000 0.801 362 E CB -0.197 29.452 29.700 -0.085 0.000 0.750 362 E HN 0.369 nan 8.360 nan 0.000 0.452 363 V N 1.684 121.552 119.914 -0.078 0.000 2.427 363 V HA -0.196 3.924 4.120 0.000 0.000 0.248 363 V C 2.116 178.164 176.094 -0.076 0.000 1.051 363 V CA 1.507 63.758 62.300 -0.081 0.000 1.048 363 V CB -0.344 31.441 31.823 -0.063 0.000 0.666 363 V HN 0.185 nan 8.190 nan 0.000 0.456 364 E N 0.052 120.214 120.200 -0.063 0.000 2.107 364 E HA -0.168 4.182 4.350 0.000 0.000 0.191 364 E C 2.311 178.873 176.600 -0.065 0.000 0.982 364 E CA 0.839 57.203 56.400 -0.060 0.000 0.809 364 E CB -0.299 29.373 29.700 -0.046 0.000 0.756 364 E HN 0.486 nan 8.360 nan 0.000 0.459 365 R N 0.592 121.055 120.500 -0.061 0.000 2.075 365 R HA -0.059 4.281 4.340 0.000 0.000 0.232 365 R C 2.170 178.428 176.300 -0.070 0.000 1.126 365 R CA 1.219 57.285 56.100 -0.057 0.000 0.963 365 R CB -0.110 30.160 30.300 -0.050 0.000 0.858 365 R HN 0.112 nan 8.270 nan 0.000 0.435 366 A N 1.341 124.109 122.820 -0.087 0.000 1.902 366 A HA -0.184 4.136 4.320 0.000 0.000 0.217 366 A C 2.002 179.527 177.584 -0.098 0.000 1.181 366 A CA 1.542 53.522 52.037 -0.096 0.000 0.623 366 A CB -0.320 18.608 19.000 -0.120 0.000 0.818 366 A HN 0.320 nan 8.150 nan 0.000 0.443 367 K N -0.077 120.259 120.400 -0.107 0.000 1.991 367 K HA -0.129 4.191 4.320 0.000 0.000 0.212 367 K C 2.423 178.923 176.600 -0.167 0.000 1.049 367 K CA 1.762 57.968 56.287 -0.136 0.000 0.932 367 K CB -0.302 32.122 32.500 -0.126 0.000 0.717 367 K HN 0.451 nan 8.250 nan 0.000 0.441 368 S N 1.459 117.081 115.700 -0.130 0.000 2.359 368 S HA -0.131 4.339 4.470 0.000 0.000 0.224 368 S C 1.967 176.501 174.600 -0.111 0.000 1.035 368 S CA 1.232 59.357 58.200 -0.124 0.000 1.018 368 S CB -0.284 62.871 63.200 -0.075 0.000 0.876 368 S HN 0.196 nan 8.310 nan 0.000 0.448 369 L N 0.824 121.999 121.223 -0.079 0.000 2.156 369 L HA 0.028 4.368 4.340 0.000 0.000 0.208 369 L C 2.345 179.185 176.870 -0.050 0.000 1.095 369 L CA 0.649 55.461 54.840 -0.048 0.000 0.770 369 L CB -0.370 41.674 42.059 -0.026 0.000 0.914 369 L HN 0.300 nan 8.230 nan 0.000 0.439 370 L N -0.016 121.159 121.223 -0.080 0.000 2.056 370 L HA -0.220 4.120 4.340 0.000 0.000 0.207 370 L C 2.612 179.424 176.870 -0.096 0.000 1.078 370 L CA 1.511 56.315 54.840 -0.060 0.000 0.749 370 L CB -0.139 41.880 42.059 -0.067 0.000 0.901 370 L HN 0.252 nan 8.230 nan 0.000 0.433 371 K N -0.357 119.878 120.400 -0.274 0.000 2.063 371 K HA -0.261 4.059 4.320 0.000 0.000 0.208 371 K C 1.937 178.476 176.600 -0.102 0.000 1.048 371 K CA 1.597 57.551 56.287 -0.555 0.000 0.928 371 K CB -0.329 31.593 32.500 -0.965 0.000 0.713 371 K HN 0.165 nan 8.250 nan 0.000 0.442 372 L N 1.674 122.871 121.223 -0.042 0.000 2.083 372 L HA -0.208 4.132 4.340 0.000 0.000 0.209 372 L C 2.520 179.441 176.870 0.086 0.000 1.083 372 L CA 1.670 56.543 54.840 0.055 0.000 0.752 372 L CB -0.460 41.614 42.059 0.025 0.000 0.899 372 L HN 0.215 nan 8.230 nan 0.000 0.433 373 Q N -1.046 118.792 119.800 0.064 0.000 2.020 373 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 373 Q C 2.179 178.252 176.000 0.121 0.000 0.982 373 Q CA 1.888 57.737 55.803 0.077 0.000 0.838 373 Q CB -0.147 28.628 28.738 0.062 0.000 0.899 373 Q HN 0.458 nan 8.270 nan 0.000 0.423 374 L N 0.338 121.676 121.223 0.192 0.000 2.046 374 L HA -0.064 4.276 4.340 0.000 0.000 0.208 374 L C 2.400 179.497 176.870 0.379 0.000 1.077 374 L CA 2.085 57.128 54.840 0.338 0.000 0.747 374 L CB -1.332 41.023 42.059 0.492 0.000 0.896 374 L HN 0.388 nan 8.230 nan 0.000 0.432 375 G N -1.676 107.340 108.800 0.360 0.000 2.418 375 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 375 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 375 G C 1.514 176.525 174.900 0.185 0.000 1.158 375 G CA 0.453 45.731 45.100 0.297 0.000 0.771 375 G HN 0.447 nan 8.290 nan 0.000 0.545 376 Q N -0.662 119.220 119.800 0.137 0.000 2.230 376 Q HA 0.123 4.463 4.340 0.000 0.000 0.202 376 Q C 2.406 178.435 176.000 0.048 0.000 0.963 376 Q CA 0.359 56.211 55.803 0.082 0.000 0.866 376 Q CB -0.157 28.619 28.738 0.063 0.000 0.931 376 Q HN 0.395 nan 8.270 nan 0.000 0.452 377 L N -0.578 120.658 121.223 0.021 0.000 2.068 377 L HA -0.132 4.208 4.340 0.000 0.000 0.204 377 L C 1.530 178.304 176.870 -0.162 0.000 1.076 377 L CA 1.849 56.620 54.840 -0.115 0.000 0.753 377 L CB -0.320 41.596 42.059 -0.238 0.000 0.910 377 L HN 0.229 nan 8.230 nan 0.000 0.439 378 Y N 0.419 120.766 120.300 0.080 0.000 2.448 378 Y HA 0.037 4.587 4.550 0.000 0.000 0.289 378 Y C 1.559 177.479 175.900 0.034 0.000 1.114 378 Y CA 0.376 58.510 58.100 0.057 0.000 1.235 378 Y CB 0.182 38.680 38.460 0.063 0.000 1.045 378 Y HN 0.257 nan 8.280 nan 0.000 0.554 379 E N 0.078 120.384 120.200 0.176 0.000 2.411 379 E HA 0.133 4.483 4.350 0.000 0.000 0.228 379 E C -0.012 176.629 176.600 0.069 0.000 1.169 379 E CA -0.232 56.229 56.400 0.102 0.000 1.421 379 E CB 0.387 30.137 29.700 0.082 0.000 1.333 379 E HN 0.003 nan 8.360 nan 0.000 0.434 380 S N -0.542 115.193 115.700 0.060 0.000 2.603 380 S HA 0.286 4.756 4.470 0.000 0.000 0.268 380 S C 1.129 175.749 174.600 0.033 0.000 1.317 380 S CA -0.359 57.864 58.200 0.038 0.000 1.012 380 S CB 1.075 64.290 63.200 0.025 0.000 0.926 380 S HN 0.369 nan 8.310 nan 0.000 0.539 381 G N 2.582 111.397 108.800 0.026 0.000 3.379 381 G HA2 0.127 4.087 3.960 0.000 0.000 0.253 381 G HA3 0.127 4.087 3.960 0.000 0.000 0.253 381 G C 0.068 174.980 174.900 0.021 0.000 1.262 381 G CA -0.315 44.799 45.100 0.022 0.000 0.959 381 G HN 0.597 nan 8.290 nan 0.000 0.524 382 N N 0.196 118.910 118.700 0.022 0.000 2.442 382 N HA 0.334 5.075 4.740 0.000 0.000 0.274 382 N C -2.012 173.512 175.510 0.025 0.000 1.002 382 N CA -1.981 51.082 53.050 0.022 0.000 0.910 382 N CB 2.846 41.344 38.487 0.019 0.000 1.244 382 N HN -0.213 nan 8.380 nan 0.000 0.492 383 P HA -0.135 nan 4.420 nan 0.000 0.217 383 P C 1.521 178.838 177.300 0.028 0.000 1.150 383 P CA 0.972 64.087 63.100 0.025 0.000 0.832 383 P CB 0.307 32.021 31.700 0.023 0.000 0.787 384 V N -2.304 117.627 119.914 0.029 0.000 2.407 384 V HA -0.268 3.852 4.120 0.000 0.000 0.248 384 V C 1.721 177.836 176.094 0.035 0.000 1.055 384 V CA 2.081 64.402 62.300 0.034 0.000 1.049 384 V CB -1.876 29.969 31.823 0.036 0.000 0.662 384 V HN 0.073 nan 8.190 nan 0.000 0.455 385 N N 0.660 119.378 118.700 0.031 0.000 2.106 385 N HA -0.172 4.568 4.740 0.000 0.000 0.188 385 N C 1.627 177.154 175.510 0.030 0.000 1.029 385 N CA 1.547 54.614 53.050 0.029 0.000 0.848 385 N CB -0.282 38.216 38.487 0.018 0.000 1.007 385 N HN 0.551 nan 8.380 nan 0.000 0.423 386 D N 0.993 121.415 120.400 0.036 0.000 2.144 386 D HA -0.104 4.536 4.640 0.000 0.000 0.199 386 D C 1.943 178.264 176.300 0.035 0.000 0.984 386 D CA 0.726 54.756 54.000 0.050 0.000 0.834 386 D CB -0.173 40.657 40.800 0.049 0.000 0.955 386 D HN 0.275 nan 8.370 nan 0.000 0.465 387 A N 1.250 124.085 122.820 0.026 0.000 1.877 387 A HA -0.223 4.097 4.320 0.000 0.000 0.216 387 A C 2.051 179.630 177.584 -0.009 0.000 1.186 387 A CA 1.727 53.772 52.037 0.013 0.000 0.620 387 A CB -0.798 18.215 19.000 0.022 0.000 0.822 387 A HN 0.177 nan 8.150 nan 0.000 0.443 388 N N -0.158 118.545 118.700 0.006 0.000 2.084 388 N HA -0.080 4.660 4.740 0.000 0.000 0.190 388 N C 1.606 177.032 175.510 -0.140 0.000 1.030 388 N CA 1.549 54.591 53.050 -0.012 0.000 0.849 388 N CB -0.334 38.212 38.487 0.099 0.000 1.012 388 N HN 0.462 nan 8.380 nan 0.000 0.423 389 L N 0.303 121.492 121.223 -0.058 0.000 2.056 389 L HA -0.106 4.234 4.340 0.000 0.000 0.207 389 L C 2.273 179.119 176.870 -0.039 0.000 1.078 389 L CA 0.656 55.474 54.840 -0.037 0.000 0.749 389 L CB -0.476 41.630 42.059 0.079 0.000 0.901 389 L HN 0.315 nan 8.230 nan 0.000 0.433 390 L N 0.184 121.398 121.223 -0.015 0.000 1.994 390 L HA -0.133 4.207 4.340 0.000 0.000 0.208 390 L C 2.394 179.220 176.870 -0.074 0.000 1.071 390 L CA 2.325 57.153 54.840 -0.021 0.000 0.745 390 L CB -1.318 40.742 42.059 0.001 0.000 0.892 390 L HN 0.318 nan 8.230 nan 0.000 0.431 391 G N -0.776 107.960 108.800 -0.107 0.000 2.418 391 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 391 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 391 G C 1.698 176.475 174.900 -0.206 0.000 1.158 391 G CA 1.006 46.025 45.100 -0.134 0.000 0.771 391 G HN 0.601 nan 8.290 nan 0.000 0.545 392 A N 0.690 123.276 122.820 -0.390 0.000 1.902 392 A HA -0.037 4.283 4.320 0.000 0.000 0.217 392 A C 2.180 179.621 177.584 -0.239 0.000 1.181 392 A CA 1.988 53.701 52.037 -0.540 0.000 0.623 392 A CB -0.394 17.952 19.000 -1.090 0.000 0.818 392 A HN 0.457 nan 8.150 nan 0.000 0.443 393 E N -0.380 119.724 120.200 -0.161 0.000 2.072 393 E HA -0.116 4.234 4.350 0.000 0.000 0.190 393 E C 2.086 178.647 176.600 -0.066 0.000 0.982 393 E CA 1.443 57.792 56.400 -0.085 0.000 0.803 393 E CB -0.280 29.392 29.700 -0.047 0.000 0.755 393 E HN 0.617 nan 8.360 nan 0.000 0.453 394 V N -0.670 119.206 119.914 -0.063 0.000 2.759 394 V HA -0.168 3.952 4.120 0.000 0.000 0.256 394 V C 2.054 178.128 176.094 -0.033 0.000 1.080 394 V CA 1.248 63.523 62.300 -0.042 0.000 1.101 394 V CB -0.578 31.224 31.823 -0.035 0.000 0.698 394 V HN 0.163 nan 8.190 nan 0.000 0.477 395 L N -0.726 120.473 121.223 -0.040 0.000 2.156 395 L HA 0.044 4.384 4.340 0.000 0.000 0.208 395 L C 2.522 179.396 176.870 0.005 0.000 1.095 395 L CA 1.513 56.347 54.840 -0.010 0.000 0.770 395 L CB -0.206 41.854 42.059 0.001 0.000 0.914 395 L HN 0.271 nan 8.230 nan 0.000 0.439 396 I N -0.154 120.411 120.570 -0.008 0.000 2.339 396 I HA -0.193 3.977 4.170 0.000 0.000 0.245 396 I C 1.942 178.055 176.117 -0.007 0.000 1.096 396 I CA 1.136 62.438 61.300 0.003 0.000 1.408 396 I CB 0.021 38.021 38.000 0.000 0.000 1.092 396 I HN 0.250 nan 8.210 nan 0.000 0.423 397 K N 0.399 120.785 120.400 -0.024 0.000 2.413 397 K HA 0.391 4.711 4.320 0.000 0.000 0.204 397 K C 1.166 177.754 176.600 -0.021 0.000 1.041 397 K CA 0.598 56.870 56.287 -0.024 0.000 1.082 397 K CB 1.076 33.552 32.500 -0.041 0.000 0.871 397 K HN 0.225 nan 8.250 nan 0.000 0.535 398 G N 1.275 110.064 108.800 -0.018 0.000 2.245 398 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 398 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 398 G C 0.168 175.055 174.900 -0.022 0.000 0.985 398 G CA 0.638 45.728 45.100 -0.016 0.000 0.625 398 G HN 0.746 nan 8.290 nan 0.000 0.536 399 S N -1.729 113.953 115.700 -0.029 0.000 2.688 399 S HA 0.744 5.214 4.470 0.000 0.000 0.275 399 S C -0.997 173.577 174.600 -0.043 0.000 1.175 399 S CA -0.104 58.075 58.200 -0.034 0.000 0.818 399 S CB 2.410 65.589 63.200 -0.034 0.000 1.157 399 S HN 0.794 nan 8.310 nan 0.000 0.482 400 K N 0.597 120.967 120.400 -0.049 0.000 2.323 400 K HA 0.583 4.903 4.320 0.000 0.000 0.259 400 K C -1.369 175.180 176.600 -0.084 0.000 0.947 400 K CA -0.902 55.347 56.287 -0.064 0.000 0.819 400 K CB 1.329 33.795 32.500 -0.057 0.000 1.109 400 K HN 0.601 nan 8.250 nan 0.000 0.429 401 L N 3.575 124.739 121.223 -0.097 0.000 2.426 401 L HA 0.213 4.553 4.340 0.000 0.000 0.271 401 L C -0.297 176.472 176.870 -0.168 0.000 1.169 401 L CA 0.595 55.380 54.840 -0.092 0.000 0.836 401 L CB 1.153 43.195 42.059 -0.029 0.000 1.112 401 L HN 0.778 nan 8.230 nan 0.000 0.465 402 S N 4.594 120.210 115.700 -0.140 0.000 2.632 402 S HA 0.294 4.764 4.470 0.000 0.000 0.271 402 S C 1.125 175.602 174.600 -0.206 0.000 1.260 402 S CA -0.909 57.182 58.200 -0.182 0.000 1.010 402 S CB 1.003 64.120 63.200 -0.138 0.000 0.965 402 S HN 0.589 nan 8.310 nan 0.000 0.534 403 L N 1.810 122.868 121.223 -0.274 0.000 2.131 403 L HA -0.014 4.326 4.340 0.000 0.000 0.210 403 L C 2.633 179.245 176.870 -0.430 0.000 1.092 403 L CA 2.152 56.776 54.840 -0.361 0.000 0.759 403 L CB -2.328 39.412 42.059 -0.531 0.000 0.903 403 L HN 1.043 nan 8.230 nan 0.000 0.435 404 G N -0.513 108.087 108.800 -0.332 0.000 2.440 404 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 404 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 404 G C 1.501 176.334 174.900 -0.112 0.000 1.154 404 G CA 0.377 45.339 45.100 -0.231 0.000 0.767 404 G HN 0.338 nan 8.290 nan 0.000 0.552 405 E N 0.792 120.933 120.200 -0.097 0.000 2.107 405 E HA 0.038 4.388 4.350 0.000 0.000 0.191 405 E C 2.938 179.491 176.600 -0.078 0.000 0.982 405 E CA 0.886 57.250 56.400 -0.061 0.000 0.809 405 E CB -0.587 29.086 29.700 -0.045 0.000 0.756 405 E HN 0.349 nan 8.360 nan 0.000 0.459 406 A N 1.116 123.886 122.820 -0.083 0.000 1.877 406 A HA -0.173 4.147 4.320 0.000 0.000 0.216 406 A C 2.014 179.487 177.584 -0.184 0.000 1.186 406 A CA 1.228 53.127 52.037 -0.230 0.000 0.620 406 A CB -0.815 18.191 19.000 0.010 0.000 0.822 406 A HN 0.130 nan 8.150 nan 0.000 0.443 407 F N 0.245 120.051 119.950 -0.240 0.000 2.161 407 F HA -0.119 4.409 4.527 0.000 0.000 0.300 407 F C 2.233 177.929 175.800 -0.174 0.000 1.089 407 F CA 1.440 59.332 58.000 -0.180 0.000 1.282 407 F CB -0.522 38.418 39.000 -0.100 0.000 1.010 407 F HN 0.268 nan 8.300 nan 0.000 0.485 408 K N 0.575 120.998 120.400 0.038 0.000 2.057 408 K HA -0.180 4.140 4.320 0.000 0.000 0.206 408 K C 2.041 178.596 176.600 -0.075 0.000 1.050 408 K CA 1.353 57.629 56.287 -0.018 0.000 0.935 408 K CB -0.023 32.466 32.500 -0.019 0.000 0.715 408 K HN 0.149 nan 8.250 nan 0.000 0.439 409 K N 0.509 120.822 120.400 -0.146 0.000 2.057 409 K HA -0.091 4.229 4.320 0.000 0.000 0.207 409 K C 2.107 178.600 176.600 -0.179 0.000 1.049 409 K CA 1.563 57.753 56.287 -0.163 0.000 0.931 409 K CB -0.127 32.223 32.500 -0.250 0.000 0.714 409 K HN 0.156 nan 8.250 nan 0.000 0.440 410 I N 1.485 121.884 120.570 -0.285 0.000 2.179 410 I HA -0.291 3.880 4.170 0.000 0.000 0.242 410 I C 1.659 177.692 176.117 -0.140 0.000 1.088 410 I CA 1.246 62.414 61.300 -0.221 0.000 1.357 410 I CB -0.270 37.555 38.000 -0.290 0.000 1.051 410 I HN 0.170 nan 8.210 nan 0.000 0.409 411 D N 0.869 121.195 120.400 -0.122 0.000 2.310 411 D HA -0.080 4.560 4.640 0.000 0.000 0.212 411 D C 2.033 178.298 176.300 -0.058 0.000 0.965 411 D CA 1.165 55.115 54.000 -0.084 0.000 0.879 411 D CB 0.130 40.895 40.800 -0.059 0.000 0.921 411 D HN 0.368 nan 8.370 nan 0.000 0.510 412 A N 0.312 123.100 122.820 -0.054 0.000 2.123 412 A HA 0.076 4.396 4.320 0.000 0.000 0.214 412 A C 1.235 178.802 177.584 -0.028 0.000 1.152 412 A CA -0.180 51.837 52.037 -0.033 0.000 0.728 412 A CB -0.119 18.867 19.000 -0.023 0.000 0.814 412 A HN 0.113 nan 8.150 nan 0.000 0.464 413 I N 2.220 122.768 120.570 -0.037 0.000 2.683 413 I HA 0.072 4.242 4.170 0.000 0.000 0.286 413 I C 0.984 177.082 176.117 -0.032 0.000 1.175 413 I CA 0.210 61.491 61.300 -0.031 0.000 1.429 413 I CB 0.810 38.783 38.000 -0.045 0.000 1.371 413 I HN 0.358 nan 8.210 nan 0.000 0.569 414 T N 1.974 116.515 114.554 -0.021 0.000 2.938 414 T HA 0.349 4.699 4.350 0.000 0.000 0.285 414 T C 1.007 175.696 174.700 -0.018 0.000 1.028 414 T CA -0.893 61.195 62.100 -0.020 0.000 1.005 414 T CB 1.749 70.610 68.868 -0.012 0.000 1.157 414 T HN 0.208 nan 8.240 nan 0.000 0.550 415 V N 1.232 121.136 119.914 -0.017 0.000 2.407 415 V HA -0.134 3.987 4.120 0.000 0.000 0.248 415 V C 2.719 178.811 176.094 -0.003 0.000 1.055 415 V CA 1.739 64.031 62.300 -0.014 0.000 1.049 415 V CB -0.843 30.971 31.823 -0.014 0.000 0.662 415 V HN 0.862 nan 8.190 nan 0.000 0.455 416 K N -0.354 120.044 120.400 -0.003 0.000 2.148 416 K HA -0.159 4.161 4.320 0.000 0.000 0.204 416 K C 1.821 178.430 176.600 0.015 0.000 1.050 416 K CA 1.417 57.704 56.287 0.000 0.000 0.942 416 K CB -0.238 32.260 32.500 -0.003 0.000 0.724 416 K HN 0.475 nan 8.250 nan 0.000 0.446 417 D N 0.504 120.916 120.400 0.019 0.000 2.117 417 D HA -0.107 4.533 4.640 0.000 0.000 0.198 417 D C 1.989 178.333 176.300 0.073 0.000 0.982 417 D CA 0.875 54.898 54.000 0.040 0.000 0.828 417 D CB -0.145 40.668 40.800 0.022 0.000 0.967 417 D HN -0.077 nan 8.370 nan 0.000 0.464 418 V N 1.261 121.203 119.914 0.046 0.000 2.358 418 V HA -0.212 3.908 4.120 0.000 0.000 0.246 418 V C 2.307 178.482 176.094 0.135 0.000 1.047 418 V CA 1.488 63.835 62.300 0.080 0.000 1.035 418 V CB -0.356 31.476 31.823 0.014 0.000 0.658 418 V HN 0.161 nan 8.190 nan 0.000 0.452 419 K N 0.329 120.767 120.400 0.063 0.000 2.097 419 K HA -0.079 4.241 4.320 0.000 0.000 0.205 419 K C 2.295 178.901 176.600 0.010 0.000 1.050 419 K CA 1.390 57.693 56.287 0.026 0.000 0.938 419 K CB -0.362 32.130 32.500 -0.013 0.000 0.718 419 K HN 0.476 nan 8.250 nan 0.000 0.442 420 A N 0.665 123.506 122.820 0.035 0.000 1.898 420 A HA -0.175 4.145 4.320 0.000 0.000 0.216 420 A C 1.915 179.522 177.584 0.037 0.000 1.181 420 A CA 1.079 53.128 52.037 0.020 0.000 0.620 420 A CB -0.770 18.252 19.000 0.036 0.000 0.819 420 A HN 0.599 nan 8.150 nan 0.000 0.442 421 W N 0.705 121.958 121.300 -0.078 0.000 2.381 421 W HA -0.032 4.628 4.660 -0.000 0.000 0.301 421 W C 2.320 178.755 176.519 -0.140 0.000 1.205 421 W CA 1.941 59.225 57.345 -0.102 0.000 1.285 421 W CB -0.135 29.255 29.460 -0.117 0.000 1.133 421 W HN 0.321 nan 8.180 nan 0.000 0.521 422 A N 0.631 123.369 122.820 -0.137 0.000 1.930 422 A HA -0.013 4.307 4.320 0.000 0.000 0.217 422 A C 2.201 179.616 177.584 -0.282 0.000 1.175 422 A CA 1.749 53.568 52.037 -0.363 0.000 0.627 422 A CB -1.675 17.307 19.000 -0.030 0.000 0.815 422 A HN 0.424 nan 8.150 nan 0.000 0.443 423 G N -0.642 108.058 108.800 -0.167 0.000 2.509 423 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 423 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 423 G C 1.533 176.353 174.900 -0.134 0.000 1.124 423 G CA 1.201 46.223 45.100 -0.130 0.000 0.776 423 G HN 0.603 nan 8.290 nan 0.000 0.547 424 K N -0.700 119.553 120.400 -0.246 0.000 2.190 424 K HA 0.170 4.490 4.320 0.000 0.000 0.202 424 K C 2.443 178.839 176.600 -0.340 0.000 1.045 424 K CA 0.028 56.168 56.287 -0.244 0.000 0.976 424 K CB 0.131 32.494 32.500 -0.228 0.000 0.849 424 K HN 0.006 nan 8.250 nan 0.000 0.468 425 R N -0.161 119.953 120.500 -0.644 0.000 2.189 425 R HA 0.201 4.541 4.340 0.000 0.000 0.203 425 R C 1.606 177.575 176.300 -0.552 0.000 1.012 425 R CA 0.481 56.159 56.100 -0.704 0.000 1.015 425 R CB 0.096 29.649 30.300 -1.244 0.000 0.938 425 R HN 0.169 nan 8.270 nan 0.000 0.472 426 L N -1.704 119.211 121.223 -0.513 0.000 2.435 426 L HA 0.206 4.546 4.340 0.000 0.000 0.195 426 L C 0.140 176.979 176.870 -0.052 0.000 1.072 426 L CA 0.427 55.103 54.840 -0.273 0.000 0.833 426 L CB -0.721 41.150 42.059 -0.313 0.000 1.081 426 L HN 0.195 nan 8.230 nan 0.000 0.485 427 W N 2.826 124.020 121.300 -0.176 0.000 2.505 427 W HA -0.060 4.600 4.660 -0.000 0.000 0.332 427 W C 0.456 176.932 176.519 -0.073 0.000 1.434 427 W CA 0.839 58.127 57.345 -0.096 0.000 1.320 427 W CB 0.125 29.531 29.460 -0.090 0.000 1.363 427 W HN 0.456 nan 8.180 nan 0.000 0.565 428 D N 2.988 123.183 120.400 -0.342 0.000 2.686 428 D HA -0.223 4.417 4.640 0.000 0.000 0.235 428 D C -0.492 175.779 176.300 -0.048 0.000 1.160 428 D CA 1.112 54.990 54.000 -0.203 0.000 0.645 428 D CB -0.604 40.132 40.800 -0.107 0.000 1.039 428 D HN 0.330 nan 8.370 nan 0.000 0.423 429 Q N 0.375 120.148 119.800 -0.045 0.000 2.301 429 Q HA 0.386 4.726 4.340 0.000 0.000 0.267 429 Q C -0.131 175.901 176.000 0.054 0.000 1.035 429 Q CA -0.663 55.139 55.803 -0.001 0.000 0.856 429 Q CB 1.250 29.957 28.738 -0.051 0.000 1.337 429 Q HN 0.188 nan 8.270 nan 0.000 0.450 430 D N 1.415 121.896 120.400 0.134 0.000 2.400 430 D HA 0.231 4.871 4.640 0.000 0.000 0.238 430 D C 0.127 176.640 176.300 0.356 0.000 1.157 430 D CA 0.268 54.431 54.000 0.272 0.000 0.889 430 D CB 0.534 41.545 40.800 0.353 0.000 1.199 430 D HN 0.416 nan 8.370 nan 0.000 0.436 431 I N -2.216 118.598 120.570 0.406 0.000 2.892 431 I HA 0.787 4.957 4.170 0.000 0.000 0.306 431 I C -0.981 175.413 176.117 0.463 0.000 1.078 431 I CA -1.311 60.242 61.300 0.421 0.000 1.032 431 I CB 2.264 40.386 38.000 0.202 0.000 1.229 431 I HN 0.249 nan 8.210 nan 0.000 0.435 432 A N 5.221 128.288 122.820 0.413 0.000 2.342 432 A HA 0.903 5.223 4.320 0.000 0.000 0.323 432 A C -0.765 176.952 177.584 0.223 0.000 1.125 432 A CA -0.642 51.516 52.037 0.202 0.000 0.785 432 A CB 0.987 19.997 19.000 0.017 0.000 1.221 432 A HN 0.703 nan 8.150 nan 0.000 0.463 433 I N 0.927 121.609 120.570 0.186 0.000 2.647 433 I HA 0.717 4.887 4.170 0.000 0.000 0.295 433 I C 0.061 176.253 176.117 0.124 0.000 1.078 433 I CA -0.669 60.728 61.300 0.162 0.000 1.048 433 I CB 2.376 40.470 38.000 0.156 0.000 1.239 433 I HN 0.745 nan 8.210 nan 0.000 0.421 434 A N 3.392 126.282 122.820 0.116 0.000 2.486 434 A HA 0.975 5.295 4.320 0.000 0.000 0.300 434 A C -0.671 176.962 177.584 0.081 0.000 1.048 434 A CA -0.519 51.579 52.037 0.101 0.000 0.696 434 A CB 1.989 21.075 19.000 0.144 0.000 1.278 434 A HN 0.953 nan 8.150 nan 0.000 0.405 435 G N -0.452 108.379 108.800 0.051 0.000 2.703 435 G HA2 0.672 4.632 3.960 0.000 0.000 0.294 435 G HA3 0.672 4.632 3.960 0.000 0.000 0.294 435 G C -1.082 173.840 174.900 0.036 0.000 1.451 435 G CA 0.251 45.387 45.100 0.060 0.000 0.869 435 G HN 1.094 nan 8.290 nan 0.000 0.516 436 T N -1.135 113.476 114.554 0.094 0.000 2.864 436 T HA 0.852 5.202 4.350 0.000 0.000 0.299 436 T C 0.581 175.383 174.700 0.170 0.000 1.166 436 T CA 1.367 63.507 62.100 0.068 0.000 1.007 436 T CB 1.256 70.120 68.868 -0.005 0.000 1.219 436 T HN 2.618 nan 8.240 nan 0.000 0.506 437 G N 1.852 110.713 108.800 0.101 0.000 2.484 437 G HA2 -0.153 3.807 3.960 0.000 0.000 0.225 437 G HA3 -0.153 3.807 3.960 0.000 0.000 0.225 437 G C -0.516 174.406 174.900 0.037 0.000 1.250 437 G CA -0.160 45.016 45.100 0.126 0.000 0.926 437 G HN 0.850 nan 8.290 nan 0.000 0.581 438 Q N 1.090 120.887 119.800 -0.004 0.000 3.026 438 Q HA 0.371 4.711 4.340 0.000 0.000 0.258 438 Q C 1.425 177.405 176.000 -0.033 0.000 1.388 438 Q CA 0.305 56.091 55.803 -0.028 0.000 1.000 438 Q CB -0.417 28.292 28.738 -0.049 0.000 1.634 438 Q HN 0.626 nan 8.270 nan 0.000 0.571 439 I N -2.558 118.003 120.570 -0.015 0.000 3.855 439 I HA 0.109 4.279 4.170 0.000 0.000 0.327 439 I C 1.448 177.554 176.117 -0.017 0.000 1.359 439 I CA -0.059 61.232 61.300 -0.015 0.000 1.142 439 I CB -0.005 37.996 38.000 0.002 0.000 1.041 439 I HN 0.338 nan 8.210 nan 0.000 0.403 440 E N 2.548 122.736 120.200 -0.020 0.000 2.118 440 E HA -0.192 4.158 4.350 0.000 0.000 0.195 440 E C 2.186 178.770 176.600 -0.026 0.000 0.992 440 E CA 1.620 58.008 56.400 -0.020 0.000 0.804 440 E CB -0.140 29.548 29.700 -0.021 0.000 0.741 440 E HN 0.667 nan 8.360 nan 0.000 0.458 441 G N 0.848 109.629 108.800 -0.032 0.000 2.679 441 G HA2 -0.114 3.846 3.960 0.000 0.000 0.212 441 G HA3 -0.114 3.846 3.960 0.000 0.000 0.212 441 G C 0.537 175.412 174.900 -0.041 0.000 1.137 441 G CA -0.137 44.939 45.100 -0.040 0.000 0.787 441 G HN 0.211 nan 8.290 nan 0.000 0.534 442 L N 1.821 123.025 121.223 -0.032 0.000 2.385 442 L HA 0.409 4.749 4.340 0.000 0.000 0.281 442 L C 0.082 176.935 176.870 -0.028 0.000 1.106 442 L CA -0.858 53.965 54.840 -0.029 0.000 0.856 442 L CB 0.359 42.410 42.059 -0.014 0.000 1.186 442 L HN -0.158 nan 8.230 nan 0.000 0.453 443 L N 4.071 125.268 121.223 -0.043 0.000 2.461 443 L HA 0.106 4.446 4.340 0.000 0.000 0.259 443 L C 0.694 177.552 176.870 -0.020 0.000 1.248 443 L CA 0.151 54.966 54.840 -0.042 0.000 0.823 443 L CB -0.201 41.819 42.059 -0.065 0.000 1.111 443 L HN 0.768 nan 8.230 nan 0.000 0.516 444 D N -0.764 119.631 120.400 -0.010 0.000 2.364 444 D HA -0.173 4.467 4.640 0.000 0.000 0.236 444 D C 1.018 177.345 176.300 0.044 0.000 1.221 444 D CA -0.151 53.867 54.000 0.029 0.000 0.891 444 D CB 0.361 41.176 40.800 0.026 0.000 1.190 444 D HN 0.530 nan 8.370 nan 0.000 0.449 445 Y N 0.602 120.891 120.300 -0.017 0.000 2.081 445 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 445 Y C 2.538 178.428 175.900 -0.016 0.000 1.163 445 Y CA 1.978 60.071 58.100 -0.011 0.000 1.135 445 Y CB -0.078 38.378 38.460 -0.007 0.000 0.970 445 Y HN 0.202 nan 8.280 nan 0.000 0.498 446 M N -0.144 119.525 119.600 0.114 0.000 2.149 446 M HA -0.224 4.256 4.480 0.000 0.000 0.261 446 M C 2.110 178.363 176.300 -0.079 0.000 1.064 446 M CA 1.522 56.837 55.300 0.025 0.000 1.102 446 M CB -1.026 31.617 32.600 0.072 0.000 1.369 446 M HN 0.258 nan 8.290 nan 0.000 0.408 447 R N 0.172 120.624 120.500 -0.079 0.000 2.092 447 R HA 0.016 4.356 4.340 0.000 0.000 0.231 447 R C 2.094 178.309 176.300 -0.141 0.000 1.119 447 R CA 1.118 57.157 56.100 -0.100 0.000 0.970 447 R CB -0.602 29.644 30.300 -0.089 0.000 0.864 447 R HN 0.434 nan 8.270 nan 0.000 0.440 448 I N -0.059 120.401 120.570 -0.185 0.000 2.333 448 I HA -0.203 3.967 4.170 0.000 0.000 0.246 448 I C 2.517 178.472 176.117 -0.270 0.000 1.106 448 I CA 0.826 61.993 61.300 -0.221 0.000 1.411 448 I CB -0.259 37.602 38.000 -0.232 0.000 1.082 448 I HN 0.001 nan 8.210 nan 0.000 0.420 449 R N 1.463 121.739 120.500 -0.373 0.000 2.096 449 R HA -0.108 4.232 4.340 0.000 0.000 0.235 449 R C 2.142 178.325 176.300 -0.195 0.000 1.127 449 R CA 1.863 57.769 56.100 -0.324 0.000 0.968 449 R CB -0.677 29.400 30.300 -0.371 0.000 0.861 449 R HN 0.144 nan 8.270 nan 0.000 0.440 450 S N 0.647 116.249 115.700 -0.164 0.000 2.419 450 S HA -0.080 4.390 4.470 0.000 0.000 0.233 450 S C 0.885 175.380 174.600 -0.176 0.000 1.016 450 S CA 1.254 59.369 58.200 -0.143 0.000 0.974 450 S CB -0.237 62.899 63.200 -0.106 0.000 0.786 450 S HN 0.386 nan 8.310 nan 0.000 0.492 451 D N 0.934 121.227 120.400 -0.178 0.000 2.378 451 D HA 0.071 4.711 4.640 0.000 0.000 0.227 451 D C 1.004 177.149 176.300 -0.258 0.000 1.012 451 D CA 0.367 54.251 54.000 -0.195 0.000 0.905 451 D CB -0.046 40.652 40.800 -0.169 0.000 0.895 451 D HN 0.266 nan 8.370 nan 0.000 0.532 452 M N -0.065 119.376 119.600 -0.264 0.000 2.659 452 M HA 0.045 4.525 4.480 0.000 0.000 0.243 452 M C 0.593 176.550 176.300 -0.572 0.000 1.111 452 M CA 0.262 55.393 55.300 -0.281 0.000 1.070 452 M CB -0.803 31.685 32.600 -0.186 0.000 1.525 452 M HN -0.089 nan 8.290 nan 0.000 0.517 453 S N -0.990 114.305 115.700 -0.676 0.000 2.656 453 S HA 0.816 5.286 4.470 0.000 0.000 0.273 453 S C -0.678 173.545 174.600 -0.628 0.000 1.168 453 S CA -1.039 56.438 58.200 -1.204 0.000 0.817 453 S CB 2.484 64.979 63.200 -1.176 0.000 1.146 453 S HN 0.182 nan 8.310 nan 0.000 0.475 454 M N 1.258 120.581 119.600 -0.461 0.000 2.644 454 M HA 0.511 4.991 4.480 0.000 0.000 0.304 454 M C -0.752 175.604 176.300 0.092 0.000 1.215 454 M CA -0.877 54.395 55.300 -0.046 0.000 0.871 454 M CB 2.043 34.725 32.600 0.136 0.000 1.740 454 M HN 0.544 nan 8.290 nan 0.000 0.464 455 M N 2.118 121.767 119.600 0.082 0.000 2.238 455 M HA 0.336 4.816 4.480 0.000 0.000 0.347 455 M C -0.291 176.105 176.300 0.160 0.000 1.173 455 M CA 0.586 55.947 55.300 0.103 0.000 1.147 455 M CB -0.095 32.551 32.600 0.078 0.000 1.547 455 M HN 0.527 nan 8.290 nan 0.000 0.455 456 R N 1.097 121.693 120.500 0.160 0.000 2.808 456 R HA 0.422 4.762 4.340 0.000 0.000 0.272 456 R C -0.584 175.824 176.300 0.180 0.000 0.995 456 R CA -0.619 55.588 56.100 0.179 0.000 0.917 456 R CB 2.174 32.572 30.300 0.163 0.000 1.217 456 R HN 0.821 nan 8.270 nan 0.000 0.471 457 W N 0.000 121.323 121.300 0.039 0.000 2.388 457 W HA 0.000 4.660 4.660 0.000 0.000 0.303 457 W CA 0.000 57.361 57.345 0.026 0.000 1.226 457 W CB 0.000 29.471 29.460 0.019 0.000 1.126 457 W HN 0.000 nan 8.180 nan 0.000 0.535