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 1kb9_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 0.000 177.503 177.584 -0.135 0.000 1.274 27 A CA 0.000 51.965 52.037 -0.121 0.000 0.836 27 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 28 E N 0.553 120.626 120.200 -0.211 0.000 2.151 28 E HA 0.460 4.810 4.350 0.000 0.000 0.275 28 E C -0.924 175.607 176.600 -0.115 0.000 0.936 28 E CA -0.546 55.746 56.400 -0.180 0.000 0.777 28 E CB 2.359 31.884 29.700 -0.292 0.000 1.108 28 E HN 0.139 nan 8.360 nan 0.000 0.401 29 V N 3.681 123.556 119.914 -0.065 0.000 2.257 29 V HA 0.144 4.264 4.120 0.000 0.000 0.269 29 V C 0.165 176.214 176.094 -0.076 0.000 1.040 29 V CA -0.582 61.678 62.300 -0.067 0.000 0.813 29 V CB 0.535 32.323 31.823 -0.058 0.000 1.065 29 V HN 0.650 nan 8.190 nan 0.000 0.457 30 T N 1.546 116.032 114.554 -0.115 0.000 2.795 30 T HA 0.685 5.035 4.350 0.000 0.000 0.282 30 T C -0.619 173.816 174.700 -0.442 0.000 0.980 30 T CA -0.648 61.305 62.100 -0.244 0.000 1.012 30 T CB 2.222 70.925 68.868 -0.275 0.000 0.936 30 T HN 0.528 nan 8.240 nan 0.000 0.457 31 Q N 3.186 122.795 119.800 -0.318 0.000 2.296 31 Q HA 0.453 4.793 4.340 0.000 0.000 0.254 31 Q C -2.142 173.838 176.000 -0.033 0.000 0.936 31 Q CA -0.539 55.135 55.803 -0.214 0.000 0.834 31 Q CB 1.813 30.476 28.738 -0.126 0.000 1.340 31 Q HN 0.857 nan 8.270 nan 0.000 0.428 32 L N 1.203 122.486 121.223 0.101 0.000 2.333 32 L HA 0.658 4.998 4.340 0.000 0.000 0.263 32 L C -0.410 176.502 176.870 0.071 0.000 1.014 32 L CA -0.824 54.092 54.840 0.127 0.000 0.820 32 L CB 2.410 44.595 42.059 0.211 0.000 1.352 32 L HN 0.546 nan 8.230 nan 0.000 0.421 33 S N 0.049 115.771 115.700 0.037 0.000 2.561 33 S HA 0.500 4.970 4.470 0.000 0.000 0.303 33 S C -0.332 174.272 174.600 0.007 0.000 1.110 33 S CA -0.567 57.643 58.200 0.016 0.000 1.034 33 S CB 1.112 64.317 63.200 0.007 0.000 1.010 33 S HN 0.763 nan 8.310 nan 0.000 0.482 34 N N 3.206 121.906 118.700 -0.001 0.000 2.831 34 N HA 0.318 5.058 4.740 0.000 0.000 0.233 34 N C 1.395 176.901 175.510 -0.006 0.000 1.031 34 N CA -0.011 53.034 53.050 -0.007 0.000 1.198 34 N CB -0.173 38.304 38.487 -0.016 0.000 1.595 34 N HN 0.555 nan 8.380 nan 0.000 0.588 35 G N -0.334 108.461 108.800 -0.008 0.000 2.692 35 G HA2 0.408 4.368 3.960 0.000 0.000 0.201 35 G HA3 0.408 4.368 3.960 0.000 0.000 0.201 35 G C 0.148 175.045 174.900 -0.005 0.000 1.063 35 G CA -0.080 45.017 45.100 -0.005 0.000 0.790 35 G HN 0.090 nan 8.290 nan 0.000 0.599 36 I N 0.591 121.155 120.570 -0.010 0.000 2.785 36 I HA 0.437 4.607 4.170 0.000 0.000 0.302 36 I C -0.830 175.277 176.117 -0.017 0.000 1.069 36 I CA -1.267 60.023 61.300 -0.017 0.000 1.045 36 I CB 2.858 40.840 38.000 -0.029 0.000 1.236 36 I HN -0.189 nan 8.210 nan 0.000 0.429 37 V N 6.572 126.472 119.914 -0.023 0.000 2.385 37 V HA 0.348 4.468 4.120 0.000 0.000 0.269 37 V C -0.337 175.740 176.094 -0.029 0.000 1.043 37 V CA -0.146 62.142 62.300 -0.020 0.000 0.906 37 V CB 1.198 33.006 31.823 -0.025 0.000 0.995 37 V HN 0.446 nan 8.190 nan 0.000 0.467 38 V N 7.083 127.001 119.914 0.006 0.000 2.394 38 V HA 0.814 4.934 4.120 0.000 0.000 0.282 38 V C 0.462 176.562 176.094 0.009 0.000 1.031 38 V CA -0.014 62.302 62.300 0.026 0.000 0.881 38 V CB 1.175 33.058 31.823 0.100 0.000 0.982 38 V HN 1.093 nan 8.190 nan 0.000 0.451 39 A N 3.888 126.677 122.820 -0.051 0.000 2.343 39 A HA 0.924 5.244 4.320 0.000 0.000 0.308 39 A C -0.058 177.464 177.584 -0.104 0.000 1.092 39 A CA -0.374 51.595 52.037 -0.113 0.000 0.751 39 A CB 1.650 20.581 19.000 -0.116 0.000 1.203 39 A HN 0.952 nan 8.150 nan 0.000 0.452 40 T N -0.973 113.492 114.554 -0.149 0.000 2.883 40 T HA 0.746 5.096 4.350 0.000 0.000 0.296 40 T C -0.857 173.820 174.700 -0.038 0.000 1.117 40 T CA -0.597 61.463 62.100 -0.066 0.000 1.006 40 T CB 1.990 70.865 68.868 0.011 0.000 1.191 40 T HN 0.643 nan 8.240 nan 0.000 0.508 41 E N 1.235 121.446 120.200 0.018 0.000 2.768 41 E HA 0.239 4.589 4.350 0.000 0.000 0.290 41 E C -0.819 175.809 176.600 0.046 0.000 1.100 41 E CA -0.696 55.709 56.400 0.009 0.000 0.768 41 E CB 0.359 30.023 29.700 -0.059 0.000 1.501 41 E HN 0.923 nan 8.360 nan 0.000 0.384 42 H N 1.579 120.630 119.070 -0.030 0.000 2.707 42 H HA 0.390 4.946 4.556 0.000 0.000 0.359 42 H C -0.233 175.088 175.328 -0.013 0.000 1.113 42 H CA -0.636 55.404 56.048 -0.014 0.000 1.422 42 H CB 0.891 30.652 29.762 -0.000 0.000 1.443 42 H HN 0.178 nan 8.280 nan 0.000 0.591 43 N N 4.007 122.728 118.700 0.036 0.000 2.549 43 N HA 0.072 4.812 4.740 0.000 0.000 0.290 43 N C -2.182 173.343 175.510 0.024 0.000 1.122 43 N CA -1.771 51.271 53.050 -0.015 0.000 0.885 43 N CB 1.947 40.422 38.487 -0.019 0.000 1.455 43 N HN 0.479 nan 8.380 nan 0.000 0.521 44 P HA -0.187 nan 4.420 nan 0.000 0.205 44 P C 0.379 177.688 177.300 0.015 0.000 1.046 44 P CA 1.359 64.474 63.100 0.025 0.000 0.968 44 P CB -0.390 31.320 31.700 0.016 0.000 0.753 45 S N -0.701 115.009 115.700 0.016 0.000 2.488 45 S HA 0.508 4.978 4.470 0.000 0.000 0.278 45 S C 0.598 175.228 174.600 0.050 0.000 1.259 45 S CA -0.035 58.182 58.200 0.027 0.000 1.061 45 S CB 0.805 64.028 63.200 0.038 0.000 0.910 45 S HN 0.492 nan 8.310 nan 0.000 0.491 46 A N 2.237 125.098 122.820 0.069 0.000 2.233 46 A HA 0.352 4.672 4.320 0.000 0.000 0.163 46 A C 0.767 178.457 177.584 0.176 0.000 1.845 46 A CA 0.645 52.738 52.037 0.094 0.000 1.390 46 A CB -0.746 18.287 19.000 0.055 0.000 1.601 46 A HN 1.118 nan 8.150 nan 0.000 0.398 47 H N -0.149 118.925 119.070 0.008 0.000 4.796 47 H HA -0.187 4.369 4.556 0.000 0.000 0.086 47 H C 0.643 175.974 175.328 0.005 0.000 0.585 47 H CA 2.645 58.697 56.048 0.006 0.000 1.116 47 H CB -1.347 28.418 29.762 0.006 0.000 0.488 47 H HN 0.996 nan 8.280 nan 0.000 0.720 48 T N -1.981 112.646 114.554 0.122 0.000 2.887 48 T HA 0.883 5.233 4.350 0.000 0.000 0.292 48 T C -0.694 174.032 174.700 0.044 0.000 1.087 48 T CA -0.367 61.774 62.100 0.069 0.000 1.009 48 T CB 2.838 71.743 68.868 0.062 0.000 1.203 48 T HN 0.808 nan 8.240 nan 0.000 0.518 49 A N 0.806 123.645 122.820 0.031 0.000 2.422 49 A HA 0.777 5.097 4.320 0.000 0.000 0.302 49 A C -0.465 177.131 177.584 0.021 0.000 1.041 49 A CA -0.819 51.233 52.037 0.024 0.000 0.708 49 A CB 1.681 20.693 19.000 0.019 0.000 1.257 49 A HN 0.811 nan 8.150 nan 0.000 0.414 50 S N 0.466 116.176 115.700 0.017 0.000 2.473 50 S HA 0.682 5.152 4.470 0.000 0.000 0.307 50 S C -0.586 174.019 174.600 0.009 0.000 1.094 50 S CA -0.486 57.724 58.200 0.017 0.000 1.070 50 S CB 1.498 64.706 63.200 0.013 0.000 1.019 50 S HN 0.717 nan 8.310 nan 0.000 0.480 51 V N 1.820 121.744 119.914 0.018 0.000 2.735 51 V HA 1.001 5.121 4.120 0.000 0.000 0.310 51 V C 0.409 176.505 176.094 0.003 0.000 1.061 51 V CA -0.423 61.879 62.300 0.003 0.000 0.913 51 V CB 1.770 33.600 31.823 0.012 0.000 1.005 51 V HN 1.058 nan 8.190 nan 0.000 0.428 52 G N 1.276 110.045 108.800 -0.051 0.000 2.466 52 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 52 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 52 G C -2.069 172.708 174.900 -0.205 0.000 1.460 52 G CA -0.405 44.640 45.100 -0.092 0.000 0.791 52 G HN 0.790 nan 8.290 nan 0.000 0.505 53 V N 0.111 119.828 119.914 -0.329 0.000 2.483 53 V HA 0.774 4.894 4.120 0.000 0.000 0.295 53 V C -0.671 175.092 176.094 -0.551 0.000 1.035 53 V CA -0.564 61.418 62.300 -0.530 0.000 0.896 53 V CB 1.529 32.858 31.823 -0.824 0.000 0.986 53 V HN 0.800 nan 8.190 nan 0.000 0.447 54 V N 7.521 127.113 119.914 -0.536 0.000 2.407 54 V HA 0.499 4.619 4.120 0.000 0.000 0.291 54 V C -0.504 175.371 176.094 -0.366 0.000 1.018 54 V CA -0.524 61.565 62.300 -0.352 0.000 0.842 54 V CB 1.198 32.880 31.823 -0.235 0.000 0.996 54 V HN 0.750 nan 8.190 nan 0.000 0.426 55 F N 1.703 121.677 119.950 0.040 0.000 2.385 55 F HA 0.539 5.066 4.527 -0.000 0.000 0.336 55 F C 1.501 177.386 175.800 0.142 0.000 1.100 55 F CA -0.329 57.717 58.000 0.075 0.000 1.116 55 F CB 1.300 40.365 39.000 0.107 0.000 1.166 55 F HN 0.581 nan 8.300 nan 0.000 0.511 56 G N 1.337 110.321 108.800 0.306 0.000 3.375 56 G HA2 0.267 4.227 3.960 0.000 0.000 0.247 56 G HA3 0.267 4.227 3.960 0.000 0.000 0.247 56 G C -0.387 174.650 174.900 0.228 0.000 1.343 56 G CA 0.012 45.251 45.100 0.230 0.000 1.368 56 G HN 0.438 nan 8.290 nan 0.000 0.549 57 S N -1.729 114.130 115.700 0.265 0.000 2.566 57 S HA 0.738 5.208 4.470 0.000 0.000 0.273 57 S C 0.231 174.945 174.600 0.190 0.000 1.157 57 S CA -0.200 58.098 58.200 0.163 0.000 0.938 57 S CB 2.090 65.320 63.200 0.050 0.000 1.087 57 S HN 0.561 nan 8.310 nan 0.000 0.474 58 G N 0.828 109.685 108.800 0.095 0.000 3.195 58 G HA2 0.665 4.625 3.960 0.000 0.000 0.217 58 G HA3 0.665 4.625 3.960 0.000 0.000 0.217 58 G C 0.798 175.694 174.900 -0.008 0.000 1.166 58 G CA 0.023 45.148 45.100 0.042 0.000 0.812 58 G HN 0.792 nan 8.290 nan 0.000 0.617 59 A N -0.573 122.185 122.820 -0.104 0.000 2.076 59 A HA 0.257 4.577 4.320 0.000 0.000 0.220 59 A C 2.427 179.939 177.584 -0.120 0.000 1.160 59 A CA 2.497 54.453 52.037 -0.135 0.000 0.653 59 A CB -0.706 18.185 19.000 -0.182 0.000 0.801 59 A HN 1.447 nan 8.150 nan 0.000 0.455 60 A N -0.423 122.325 122.820 -0.119 0.000 2.206 60 A HA -0.031 4.289 4.320 0.000 0.000 0.211 60 A C 1.635 179.189 177.584 -0.050 0.000 1.158 60 A CA 1.020 52.991 52.037 -0.111 0.000 0.761 60 A CB -0.356 18.564 19.000 -0.134 0.000 0.801 60 A HN 0.623 nan 8.150 nan 0.000 0.473 61 N N -0.203 118.482 118.700 -0.026 0.000 2.282 61 N HA 0.027 4.767 4.740 0.000 0.000 0.185 61 N C 0.083 175.630 175.510 0.061 0.000 1.099 61 N CA 0.063 53.111 53.050 -0.004 0.000 0.878 61 N CB 0.484 38.892 38.487 -0.132 0.000 0.993 61 N HN 0.636 nan 8.380 nan 0.000 0.481 62 E N 1.092 121.316 120.200 0.040 0.000 2.620 62 E HA 0.166 4.516 4.350 0.000 0.000 0.255 62 E C -0.424 176.192 176.600 0.026 0.000 1.346 62 E CA -0.028 56.395 56.400 0.037 0.000 1.013 62 E CB 0.616 30.264 29.700 -0.087 0.000 1.131 62 E HN 0.119 nan 8.360 nan 0.000 0.608 63 N N -0.594 118.118 118.700 0.019 0.000 2.531 63 N HA 0.183 4.923 4.740 0.000 0.000 0.290 63 N C -2.222 173.238 175.510 -0.083 0.000 1.257 63 N CA -1.331 51.726 53.050 0.012 0.000 0.863 63 N CB 1.445 39.988 38.487 0.093 0.000 1.320 63 N HN 0.125 nan 8.380 nan 0.000 0.538 64 P HA -0.057 nan 4.420 nan 0.000 0.223 64 P C 0.022 176.990 177.300 -0.553 0.000 1.151 64 P CA 1.241 64.092 63.100 -0.415 0.000 0.787 64 P CB 0.107 31.444 31.700 -0.607 0.000 0.788 65 Y N -0.620 119.674 120.300 -0.010 0.000 2.476 65 Y HA 0.047 4.597 4.550 0.000 0.000 0.283 65 Y C 1.572 177.460 175.900 -0.020 0.000 1.109 65 Y CA 0.634 58.728 58.100 -0.011 0.000 1.246 65 Y CB -0.759 37.699 38.460 -0.003 0.000 1.068 65 Y HN 0.083 nan 8.280 nan 0.000 0.552 66 N N -0.810 117.932 118.700 0.070 0.000 2.238 66 N HA 0.014 4.754 4.740 0.000 0.000 0.222 66 N C -0.442 175.026 175.510 -0.070 0.000 1.133 66 N CA -0.317 52.742 53.050 0.015 0.000 0.854 66 N CB -0.196 38.314 38.487 0.038 0.000 1.041 66 N HN -0.054 nan 8.380 nan 0.000 0.510 67 N N 0.779 119.427 118.700 -0.086 0.000 2.414 67 N HA 0.241 4.981 4.740 0.000 0.000 0.268 67 N C 1.052 176.484 175.510 -0.130 0.000 1.286 67 N CA 1.625 54.599 53.050 -0.126 0.000 0.896 67 N CB 0.153 38.560 38.487 -0.134 0.000 1.093 67 N HN 0.486 nan 8.380 nan 0.000 0.480 68 G N 1.465 110.168 108.800 -0.163 0.000 2.192 68 G HA2 -0.241 3.719 3.960 0.000 0.000 0.193 68 G HA3 -0.241 3.719 3.960 0.000 0.000 0.193 68 G C 0.730 175.532 174.900 -0.163 0.000 0.999 68 G CA 0.082 45.092 45.100 -0.150 0.000 0.659 68 G HN 0.610 nan 8.290 nan 0.000 0.503 69 V N 1.015 120.790 119.914 -0.231 0.000 2.358 69 V HA -0.060 4.060 4.120 0.000 0.000 0.246 69 V C 2.603 178.580 176.094 -0.195 0.000 1.047 69 V CA 3.353 65.493 62.300 -0.267 0.000 1.035 69 V CB -0.229 31.362 31.823 -0.386 0.000 0.658 69 V HN 0.411 nan 8.190 nan 0.000 0.452 70 S N 0.709 116.245 115.700 -0.272 0.000 2.368 70 S HA -0.200 4.270 4.470 0.000 0.000 0.225 70 S C 1.852 176.530 174.600 0.130 0.000 1.030 70 S CA 1.861 60.063 58.200 0.005 0.000 0.999 70 S CB -0.629 62.533 63.200 -0.062 0.000 0.844 70 S HN 0.764 nan 8.310 nan 0.000 0.459 71 N N 1.214 119.910 118.700 -0.008 0.000 2.166 71 N HA -0.043 4.697 4.740 0.000 0.000 0.186 71 N C 1.557 177.093 175.510 0.043 0.000 1.019 71 N CA 0.664 53.711 53.050 -0.005 0.000 0.856 71 N CB -0.417 38.019 38.487 -0.085 0.000 0.993 71 N HN 0.191 nan 8.380 nan 0.000 0.426 72 L N -0.683 120.541 121.223 0.002 0.000 2.056 72 L HA 0.024 4.364 4.340 0.000 0.000 0.207 72 L C 1.768 178.683 176.870 0.075 0.000 1.078 72 L CA 1.413 56.232 54.840 -0.036 0.000 0.749 72 L CB -0.886 41.092 42.059 -0.135 0.000 0.901 72 L HN 0.311 nan 8.230 nan 0.000 0.433 73 W N 0.349 121.734 121.300 0.141 0.000 2.333 73 W HA -0.274 4.386 4.660 -0.000 0.000 0.316 73 W C 2.769 179.511 176.519 0.373 0.000 1.215 73 W CA 1.783 59.288 57.345 0.266 0.000 1.278 73 W CB -0.167 29.527 29.460 0.390 0.000 1.154 73 W HN 0.093 nan 8.180 nan 0.000 0.486 74 K N 0.425 121.192 120.400 0.611 0.000 2.074 74 K HA -0.251 4.069 4.320 0.000 0.000 0.209 74 K C 1.634 178.483 176.600 0.415 0.000 1.048 74 K CA 1.864 58.435 56.287 0.474 0.000 0.926 74 K CB -0.586 32.025 32.500 0.184 0.000 0.713 74 K HN 0.175 nan 8.250 nan 0.000 0.444 75 N N 1.164 120.023 118.700 0.265 0.000 2.244 75 N HA -0.126 4.614 4.740 0.000 0.000 0.183 75 N C 2.004 177.631 175.510 0.195 0.000 1.016 75 N CA 1.626 54.782 53.050 0.177 0.000 0.866 75 N CB -0.135 38.389 38.487 0.063 0.000 0.980 75 N HN 0.501 nan 8.380 nan 0.000 0.430 76 I N -2.318 118.396 120.570 0.239 0.000 2.500 76 I HA -0.050 4.120 4.170 0.000 0.000 0.252 76 I C 2.123 178.420 176.117 0.299 0.000 1.142 76 I CA 0.709 62.136 61.300 0.213 0.000 1.451 76 I CB -0.588 37.514 38.000 0.170 0.000 1.093 76 I HN -0.184 nan 8.210 nan 0.000 0.430 77 F N 2.412 122.539 119.950 0.296 0.000 2.269 77 F HA 0.016 4.543 4.527 0.000 0.000 0.301 77 F C 1.631 177.603 175.800 0.287 0.000 1.082 77 F CA 1.486 59.679 58.000 0.321 0.000 1.360 77 F CB 0.085 39.381 39.000 0.493 0.000 1.041 77 F HN -0.015 nan 8.300 nan 0.000 0.512 78 L N -0.549 120.854 121.223 0.301 0.000 2.769 78 L HA 0.182 4.522 4.340 0.000 0.000 0.240 78 L C 1.049 177.979 176.870 0.099 0.000 1.163 78 L CA -0.267 54.673 54.840 0.166 0.000 0.962 78 L CB -0.428 41.764 42.059 0.222 0.000 1.258 78 L HN -0.040 nan 8.230 nan 0.000 0.513 79 S N 0.652 116.411 115.700 0.098 0.000 2.566 79 S HA -0.058 4.412 4.470 0.000 0.000 0.280 79 S C 1.439 176.067 174.600 0.047 0.000 1.343 79 S CA -0.032 58.208 58.200 0.067 0.000 1.036 79 S CB 1.052 64.294 63.200 0.070 0.000 0.866 79 S HN 0.359 nan 8.310 nan 0.000 0.526 80 K N 2.363 122.785 120.400 0.035 0.000 2.127 80 K HA -0.195 4.125 4.320 0.000 0.000 0.208 80 K C 1.783 178.402 176.600 0.033 0.000 1.047 80 K CA 2.126 58.430 56.287 0.028 0.000 0.927 80 K CB -0.169 32.343 32.500 0.020 0.000 0.716 80 K HN 0.765 nan 8.250 nan 0.000 0.450 81 E N 0.049 120.272 120.200 0.039 0.000 2.006 81 E HA -0.206 4.144 4.350 0.000 0.000 0.192 81 E C 1.949 178.589 176.600 0.066 0.000 0.993 81 E CA 1.462 57.889 56.400 0.045 0.000 0.808 81 E CB -0.219 29.506 29.700 0.043 0.000 0.764 81 E HN 0.344 nan 8.360 nan 0.000 0.449 82 N N 0.247 118.989 118.700 0.071 0.000 2.289 82 N HA -0.124 4.616 4.740 0.000 0.000 0.184 82 N C 1.758 177.374 175.510 0.176 0.000 1.016 82 N CA 1.099 54.220 53.050 0.118 0.000 0.872 82 N CB 0.004 38.512 38.487 0.035 0.000 0.973 82 N HN -0.080 nan 8.380 nan 0.000 0.433 83 S N -1.151 114.587 115.700 0.065 0.000 2.406 83 S HA 0.127 4.597 4.470 0.000 0.000 0.228 83 S C 1.829 176.419 174.600 -0.017 0.000 1.020 83 S CA 0.883 59.086 58.200 0.006 0.000 0.965 83 S CB -0.371 62.831 63.200 0.004 0.000 0.798 83 S HN 0.498 nan 8.310 nan 0.000 0.488 84 A N 0.647 123.477 122.820 0.016 0.000 1.968 84 A HA 0.051 4.371 4.320 0.000 0.000 0.217 84 A C 2.182 179.771 177.584 0.008 0.000 1.169 84 A CA 1.343 53.384 52.037 0.006 0.000 0.638 84 A CB -0.716 18.296 19.000 0.019 0.000 0.812 84 A HN 0.420 nan 8.150 nan 0.000 0.446 85 V N -0.300 119.653 119.914 0.065 0.000 2.515 85 V HA -0.207 3.913 4.120 0.000 0.000 0.250 85 V C 2.905 178.994 176.094 -0.008 0.000 1.058 85 V CA 1.852 64.222 62.300 0.118 0.000 1.064 85 V CB -0.953 31.048 31.823 0.296 0.000 0.675 85 V HN 0.593 nan 8.190 nan 0.000 0.461 86 A N -0.368 122.300 122.820 -0.253 0.000 2.021 86 A HA 0.194 4.514 4.320 0.000 0.000 0.216 86 A C 2.343 179.744 177.584 -0.306 0.000 1.163 86 A CA 1.333 52.981 52.037 -0.647 0.000 0.676 86 A CB -0.428 17.894 19.000 -1.129 0.000 0.818 86 A HN 0.505 nan 8.150 nan 0.000 0.453 87 A N -0.018 122.698 122.820 -0.173 0.000 1.929 87 A HA -0.065 4.255 4.320 0.000 0.000 0.216 87 A C 2.065 179.606 177.584 -0.070 0.000 1.176 87 A CA 1.451 53.427 52.037 -0.101 0.000 0.628 87 A CB -0.266 18.697 19.000 -0.062 0.000 0.816 87 A HN 0.296 nan 8.150 nan 0.000 0.444 88 K N -0.185 120.182 120.400 -0.055 0.000 2.057 88 K HA -0.148 4.172 4.320 0.000 0.000 0.207 88 K C 1.746 178.325 176.600 -0.035 0.000 1.049 88 K CA 1.637 57.907 56.287 -0.029 0.000 0.931 88 K CB -0.286 32.209 32.500 -0.008 0.000 0.714 88 K HN 0.517 nan 8.250 nan 0.000 0.440 89 E N -0.218 119.949 120.200 -0.055 0.000 2.478 89 E HA -0.038 4.312 4.350 0.000 0.000 0.198 89 E C 0.450 177.014 176.600 -0.060 0.000 1.046 89 E CA 0.688 57.058 56.400 -0.051 0.000 0.870 89 E CB -0.088 29.573 29.700 -0.064 0.000 0.818 89 E HN 0.471 nan 8.360 nan 0.000 0.527 90 G N 0.005 108.762 108.800 -0.072 0.000 2.171 90 G HA2 -0.228 3.732 3.960 0.000 0.000 0.238 90 G HA3 -0.228 3.732 3.960 0.000 0.000 0.238 90 G C -0.497 174.358 174.900 -0.076 0.000 1.039 90 G CA 0.278 45.343 45.100 -0.059 0.000 0.759 90 G HN 0.119 nan 8.290 nan 0.000 0.501 91 L N 0.255 121.399 121.223 -0.131 0.000 2.334 91 L HA 0.911 5.251 4.340 0.000 0.000 0.273 91 L C 0.504 177.286 176.870 -0.147 0.000 1.013 91 L CA -0.374 54.374 54.840 -0.152 0.000 0.816 91 L CB 1.925 43.830 42.059 -0.258 0.000 1.278 91 L HN 0.598 nan 8.230 nan 0.000 0.431 92 A N 3.571 126.339 122.820 -0.086 0.000 2.330 92 A HA 0.837 5.157 4.320 0.000 0.000 0.327 92 A C -0.902 176.678 177.584 -0.006 0.000 1.155 92 A CA -0.511 51.498 52.037 -0.046 0.000 0.803 92 A CB 0.653 19.646 19.000 -0.011 0.000 1.208 92 A HN 0.623 nan 8.150 nan 0.000 0.477 93 L N 1.321 122.556 121.223 0.020 0.000 2.334 93 L HA 0.728 5.068 4.340 0.000 0.000 0.275 93 L C 0.118 177.099 176.870 0.186 0.000 1.036 93 L CA -0.374 54.546 54.840 0.133 0.000 0.807 93 L CB 1.913 44.025 42.059 0.088 0.000 1.231 93 L HN 0.672 nan 8.230 nan 0.000 0.438 94 S N 0.613 116.484 115.700 0.285 0.000 2.543 94 S HA 0.530 5.000 4.470 0.000 0.000 0.273 94 S C -1.169 173.550 174.600 0.198 0.000 1.152 94 S CA -0.540 57.780 58.200 0.201 0.000 0.910 94 S CB 2.136 65.404 63.200 0.113 0.000 1.105 94 S HN 0.610 nan 8.310 nan 0.000 0.465 95 S N 2.167 117.932 115.700 0.109 0.000 2.564 95 S HA 0.709 5.179 4.470 0.000 0.000 0.274 95 S C -1.864 172.682 174.600 -0.089 0.000 1.124 95 S CA -0.700 57.455 58.200 -0.075 0.000 0.869 95 S CB 1.390 64.529 63.200 -0.102 0.000 1.105 95 S HN 0.734 nan 8.310 nan 0.000 0.472 96 N N 3.543 122.143 118.700 -0.167 0.000 2.454 96 N HA 0.307 5.047 4.740 0.000 0.000 0.291 96 N C -1.710 173.695 175.510 -0.176 0.000 1.079 96 N CA -0.423 52.563 53.050 -0.107 0.000 0.893 96 N CB 1.008 39.492 38.487 -0.005 0.000 1.512 96 N HN 0.511 nan 8.380 nan 0.000 0.497 97 I N 2.091 122.550 120.570 -0.185 0.000 2.312 97 I HA 0.278 4.448 4.170 0.000 0.000 0.290 97 I C 0.839 176.763 176.117 -0.321 0.000 1.008 97 I CA -0.198 60.969 61.300 -0.221 0.000 1.226 97 I CB 0.599 38.514 38.000 -0.143 0.000 1.371 97 I HN 0.422 nan 8.210 nan 0.000 0.468 98 S N 5.571 120.958 115.700 -0.523 0.000 2.795 98 S HA 0.540 5.010 4.470 0.000 0.000 0.308 98 S C 1.221 175.571 174.600 -0.416 0.000 1.098 98 S CA -0.475 57.374 58.200 -0.585 0.000 0.934 98 S CB 1.648 64.124 63.200 -1.206 0.000 1.300 98 S HN 0.619 nan 8.310 nan 0.000 0.566 99 R N 0.121 120.421 120.500 -0.333 0.000 2.064 99 R HA 0.134 4.474 4.340 0.000 0.000 0.221 99 R C 0.892 177.095 176.300 -0.161 0.000 1.136 99 R CA 1.232 57.169 56.100 -0.272 0.000 0.980 99 R CB -0.294 29.752 30.300 -0.424 0.000 0.876 99 R HN 0.575 nan 8.270 nan 0.000 0.437 100 D N -0.185 120.189 120.400 -0.042 0.000 2.333 100 D HA 0.026 4.666 4.640 0.000 0.000 0.208 100 D C 0.447 176.868 176.300 0.203 0.000 0.984 100 D CA 0.703 54.769 54.000 0.109 0.000 0.873 100 D CB 0.382 41.330 40.800 0.247 0.000 0.935 100 D HN 0.090 nan 8.370 nan 0.000 0.521 101 F N -0.679 119.307 119.950 0.061 0.000 2.824 101 F HA 0.636 5.163 4.527 0.000 0.000 0.330 101 F C -1.168 174.682 175.800 0.082 0.000 1.175 101 F CA -1.213 56.834 58.000 0.078 0.000 0.974 101 F CB 1.585 40.613 39.000 0.047 0.000 1.430 101 F HN -0.366 nan 8.300 nan 0.000 0.507 102 Q N 1.010 121.038 119.800 0.380 0.000 2.353 102 Q HA 0.600 4.940 4.340 0.000 0.000 0.275 102 Q C -1.965 174.173 176.000 0.230 0.000 1.029 102 Q CA -0.682 55.246 55.803 0.208 0.000 0.848 102 Q CB 2.438 31.375 28.738 0.332 0.000 1.390 102 Q HN 1.083 nan 8.270 nan 0.000 0.401 103 S N 1.639 117.289 115.700 -0.084 0.000 2.540 103 S HA 0.691 5.161 4.470 0.000 0.000 0.275 103 S C -1.689 172.531 174.600 -0.632 0.000 1.123 103 S CA -0.538 57.542 58.200 -0.199 0.000 0.907 103 S CB 0.965 64.151 63.200 -0.022 0.000 1.081 103 S HN 0.507 nan 8.310 nan 0.000 0.476 104 Y N 1.490 121.655 120.300 -0.225 0.000 2.332 104 Y HA 0.635 5.185 4.550 0.000 0.000 0.326 104 Y C -0.270 175.534 175.900 -0.160 0.000 0.978 104 Y CA -0.806 57.064 58.100 -0.384 0.000 1.205 104 Y CB 1.323 39.335 38.460 -0.746 0.000 1.131 104 Y HN 0.643 nan 8.280 nan 0.000 0.462 105 I N 3.687 124.328 120.570 0.118 0.000 2.569 105 I HA 0.628 4.798 4.170 0.000 0.000 0.296 105 I C -0.999 175.275 176.117 0.262 0.000 1.028 105 I CA -1.255 60.132 61.300 0.145 0.000 1.082 105 I CB 2.141 40.178 38.000 0.062 0.000 1.264 105 I HN 0.191 nan 8.210 nan 0.000 0.429 106 V N 3.849 123.880 119.914 0.194 0.000 2.483 106 V HA 0.383 4.503 4.120 0.000 0.000 0.297 106 V C -0.186 175.954 176.094 0.078 0.000 1.027 106 V CA -0.507 61.891 62.300 0.162 0.000 0.855 106 V CB 1.641 33.579 31.823 0.193 0.000 0.995 106 V HN 0.746 nan 8.190 nan 0.000 0.424 107 S N 3.183 118.912 115.700 0.048 0.000 2.578 107 S HA 0.861 5.331 4.470 0.000 0.000 0.283 107 S C 0.072 174.677 174.600 0.007 0.000 1.195 107 S CA -0.493 57.723 58.200 0.027 0.000 1.050 107 S CB 1.660 64.876 63.200 0.027 0.000 1.012 107 S HN 1.071 nan 8.310 nan 0.000 0.511 108 S N 1.607 117.314 115.700 0.011 0.000 2.656 108 S HA 0.679 5.149 4.470 0.000 0.000 0.273 108 S C -1.209 173.398 174.600 0.012 0.000 1.168 108 S CA -0.876 57.326 58.200 0.003 0.000 0.817 108 S CB 0.390 63.590 63.200 0.000 0.000 1.146 108 S HN 0.353 nan 8.310 nan 0.000 0.475 109 L N 2.397 123.626 121.223 0.009 0.000 2.453 109 L HA 0.453 4.793 4.340 0.000 0.000 0.261 109 L C -1.180 175.695 176.870 0.008 0.000 1.179 109 L CA -1.763 53.085 54.840 0.014 0.000 0.813 109 L CB 0.037 42.102 42.059 0.010 0.000 1.110 109 L HN 0.593 nan 8.230 nan 0.000 0.466 110 P HA -0.124 nan 4.420 nan 0.000 0.220 110 P C 1.042 178.339 177.300 -0.005 0.000 1.144 110 P CA 1.468 64.567 63.100 -0.002 0.000 0.800 110 P CB 0.199 31.891 31.700 -0.014 0.000 0.772 111 G N -0.223 108.573 108.800 -0.006 0.000 2.453 111 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 111 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 111 G C 1.276 176.175 174.900 -0.002 0.000 1.147 111 G CA 0.169 45.266 45.100 -0.006 0.000 0.802 111 G HN 0.235 nan 8.290 nan 0.000 0.535 112 S N 0.408 116.109 115.700 0.001 0.000 2.763 112 S HA 0.089 4.559 4.470 0.000 0.000 0.237 112 S C 1.848 176.453 174.600 0.008 0.000 0.966 112 S CA 0.386 58.588 58.200 0.004 0.000 1.017 112 S CB 0.088 63.289 63.200 0.000 0.000 0.780 112 S HN 0.389 nan 8.310 nan 0.000 0.476 113 T N 1.059 115.617 114.554 0.007 0.000 2.977 113 T HA -0.148 4.202 4.350 0.000 0.000 0.271 113 T C 1.364 176.071 174.700 0.012 0.000 1.105 113 T CA 1.553 63.658 62.100 0.009 0.000 1.116 113 T CB -0.204 68.666 68.868 0.003 0.000 0.878 113 T HN 0.463 nan 8.240 nan 0.000 0.509 114 D N -0.280 120.128 120.400 0.013 0.000 2.262 114 D HA 0.093 4.733 4.640 0.000 0.000 0.212 114 D C 2.060 178.380 176.300 0.033 0.000 0.964 114 D CA 0.580 54.590 54.000 0.017 0.000 0.875 114 D CB 0.005 40.811 40.800 0.010 0.000 0.996 114 D HN 0.094 nan 8.370 nan 0.000 0.497 115 K N -0.219 120.202 120.400 0.035 0.000 2.442 115 K HA 0.132 4.452 4.320 0.000 0.000 0.198 115 K C 1.853 178.503 176.600 0.084 0.000 1.042 115 K CA 0.399 56.718 56.287 0.053 0.000 0.958 115 K CB -0.026 32.495 32.500 0.034 0.000 0.766 115 K HN -0.028 nan 8.250 nan 0.000 0.474 116 S N 0.173 115.916 115.700 0.071 0.000 2.395 116 S HA 0.057 4.527 4.470 0.000 0.000 0.225 116 S C 1.585 176.269 174.600 0.139 0.000 1.027 116 S CA 0.592 58.853 58.200 0.103 0.000 0.965 116 S CB -0.042 63.197 63.200 0.065 0.000 0.812 116 S HN 0.193 nan 8.310 nan 0.000 0.482 117 L N 1.298 122.572 121.223 0.085 0.000 2.217 117 L HA -0.077 4.263 4.340 0.000 0.000 0.211 117 L C 1.975 178.893 176.870 0.080 0.000 1.107 117 L CA 0.846 55.723 54.840 0.062 0.000 0.783 117 L CB -0.446 41.628 42.059 0.026 0.000 0.919 117 L HN 0.195 nan 8.230 nan 0.000 0.442 118 D N -0.201 120.260 120.400 0.102 0.000 2.117 118 D HA -0.195 4.445 4.640 0.000 0.000 0.198 118 D C 1.931 178.315 176.300 0.141 0.000 0.982 118 D CA 1.268 55.330 54.000 0.103 0.000 0.828 118 D CB -0.027 40.834 40.800 0.101 0.000 0.967 118 D HN 0.219 nan 8.370 nan 0.000 0.464 119 F N 1.157 121.138 119.950 0.052 0.000 2.325 119 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 119 F C 2.011 177.886 175.800 0.126 0.000 1.090 119 F CA 0.463 58.506 58.000 0.071 0.000 1.392 119 F CB 0.069 39.102 39.000 0.054 0.000 1.053 119 F HN -0.119 nan 8.300 nan 0.000 0.521 120 L N 0.669 122.010 121.223 0.196 0.000 2.044 120 L HA -0.231 4.109 4.340 0.000 0.000 0.205 120 L C 2.236 179.159 176.870 0.089 0.000 1.075 120 L CA 1.834 56.755 54.840 0.135 0.000 0.747 120 L CB -1.335 40.750 42.059 0.044 0.000 0.903 120 L HN 0.291 nan 8.230 nan 0.000 0.435 121 N N -0.181 118.550 118.700 0.052 0.000 2.188 121 N HA -0.251 4.489 4.740 0.000 0.000 0.184 121 N C 1.783 177.328 175.510 0.058 0.000 1.018 121 N CA 1.092 54.177 53.050 0.058 0.000 0.858 121 N CB 0.061 38.568 38.487 0.033 0.000 0.989 121 N HN 0.476 nan 8.380 nan 0.000 0.426 122 Q N -0.025 119.775 119.800 -0.000 0.000 2.291 122 Q HA -0.002 4.338 4.340 0.000 0.000 0.206 122 Q C 1.130 177.074 176.000 -0.092 0.000 0.976 122 Q CA 1.079 56.850 55.803 -0.052 0.000 0.875 122 Q CB 0.182 28.866 28.738 -0.091 0.000 0.927 122 Q HN 0.278 nan 8.270 nan 0.000 0.450 123 S N -0.881 114.770 115.700 -0.081 0.000 2.503 123 S HA 0.112 4.582 4.470 0.000 0.000 0.215 123 S C 0.471 175.084 174.600 0.021 0.000 1.003 123 S CA -0.100 58.064 58.200 -0.060 0.000 0.910 123 S CB 0.246 63.379 63.200 -0.113 0.000 0.790 123 S HN 0.314 nan 8.310 nan 0.000 0.514 124 F N 0.266 120.191 119.950 -0.042 0.000 2.678 124 F HA 0.523 5.050 4.527 -0.000 0.000 0.305 124 F C 1.135 176.929 175.800 -0.010 0.000 1.090 124 F CA -0.146 57.836 58.000 -0.030 0.000 1.272 124 F CB 0.204 39.178 39.000 -0.043 0.000 1.060 124 F HN 0.125 nan 8.300 nan 0.000 0.576 125 I N -2.254 118.384 120.570 0.113 0.000 4.147 125 I HA -0.057 4.113 4.170 0.000 0.000 0.278 125 I C 2.104 178.241 176.117 0.033 0.000 1.133 125 I CA 0.216 61.557 61.300 0.069 0.000 1.317 125 I CB 0.056 38.097 38.000 0.068 0.000 1.688 125 I HN -0.152 nan 8.210 nan 0.000 0.432 126 Q N 1.691 121.505 119.800 0.023 0.000 2.008 126 Q HA -0.073 4.267 4.340 0.000 0.000 0.196 126 Q C 1.404 177.403 176.000 -0.002 0.000 0.973 126 Q CA 1.644 57.451 55.803 0.007 0.000 0.826 126 Q CB 0.160 28.898 28.738 -0.000 0.000 0.894 126 Q HN 0.481 nan 8.270 nan 0.000 0.439 127 Q N 0.337 120.126 119.800 -0.018 0.000 2.247 127 Q HA 0.022 4.362 4.340 0.000 0.000 0.205 127 Q C 0.369 176.367 176.000 -0.003 0.000 0.896 127 Q CA -0.090 55.702 55.803 -0.020 0.000 0.950 127 Q CB 0.376 29.083 28.738 -0.051 0.000 1.054 127 Q HN -0.054 nan 8.270 nan 0.000 0.482 128 K N 0.167 120.567 120.400 -0.001 0.000 2.706 128 K HA 0.067 4.387 4.320 0.000 0.000 0.217 128 K C 0.491 177.128 176.600 0.062 0.000 1.019 128 K CA 0.138 56.438 56.287 0.021 0.000 1.181 128 K CB -0.038 32.456 32.500 -0.009 0.000 0.940 128 K HN 0.234 nan 8.250 nan 0.000 0.491 129 A N -1.280 121.564 122.820 0.040 0.000 2.414 129 A HA 0.151 4.471 4.320 0.000 0.000 0.165 129 A C 1.092 178.684 177.584 0.013 0.000 1.718 129 A CA -0.226 51.825 52.037 0.023 0.000 1.268 129 A CB 0.062 19.068 19.000 0.011 0.000 1.547 129 A HN 0.322 nan 8.150 nan 0.000 0.462 130 N N 0.106 118.815 118.700 0.016 0.000 2.395 130 N HA 0.170 4.910 4.740 0.000 0.000 0.175 130 N C 1.376 176.900 175.510 0.024 0.000 1.029 130 N CA 0.661 53.719 53.050 0.014 0.000 0.897 130 N CB -0.020 38.472 38.487 0.008 0.000 0.991 130 N HN 0.418 nan 8.380 nan 0.000 0.441 131 L N 0.214 121.461 121.223 0.041 0.000 2.240 131 L HA 0.042 4.382 4.340 0.000 0.000 0.211 131 L C 0.641 177.546 176.870 0.058 0.000 1.106 131 L CA 0.631 55.510 54.840 0.065 0.000 0.793 131 L CB -0.110 42.017 42.059 0.114 0.000 0.927 131 L HN 0.184 nan 8.230 nan 0.000 0.446 132 L N 0.617 121.854 121.223 0.024 0.000 2.968 132 L HA 0.115 4.455 4.340 0.000 0.000 0.235 132 L C 0.860 177.702 176.870 -0.045 0.000 1.323 132 L CA -0.468 54.347 54.840 -0.042 0.000 1.159 132 L CB -0.583 41.410 42.059 -0.110 0.000 1.523 132 L HN 0.184 nan 8.230 nan 0.000 0.468 133 S N -2.458 113.248 115.700 0.010 0.000 2.601 133 S HA 0.177 4.647 4.470 0.000 0.000 0.271 133 S C 1.220 175.843 174.600 0.038 0.000 1.305 133 S CA -0.674 57.532 58.200 0.010 0.000 1.022 133 S CB 1.772 64.985 63.200 0.021 0.000 0.940 133 S HN 0.208 nan 8.310 nan 0.000 0.525 134 S N 1.748 117.460 115.700 0.020 0.000 2.500 134 S HA -0.050 4.420 4.470 0.000 0.000 0.239 134 S C 1.619 176.263 174.600 0.074 0.000 0.989 134 S CA 1.025 59.254 58.200 0.048 0.000 0.951 134 S CB -0.390 62.820 63.200 0.016 0.000 0.759 134 S HN 0.743 nan 8.310 nan 0.000 0.523 135 S N 1.074 116.807 115.700 0.055 0.000 2.483 135 S HA 0.117 4.587 4.470 0.000 0.000 0.221 135 S C 1.644 176.272 174.600 0.047 0.000 1.030 135 S CA 0.065 58.291 58.200 0.043 0.000 0.925 135 S CB -0.140 63.076 63.200 0.027 0.000 0.795 135 S HN 0.491 nan 8.310 nan 0.000 0.511 136 N N 1.172 119.910 118.700 0.065 0.000 2.251 136 N HA 0.087 4.827 4.740 0.000 0.000 0.181 136 N C 1.358 176.913 175.510 0.075 0.000 1.019 136 N CA 0.767 53.853 53.050 0.061 0.000 0.862 136 N CB -0.333 38.194 38.487 0.066 0.000 0.992 136 N HN 0.264 nan 8.380 nan 0.000 0.429 137 F N 1.839 121.760 119.950 -0.049 0.000 2.102 137 F HA -0.066 4.461 4.527 0.000 0.000 0.298 137 F C 2.111 177.875 175.800 -0.060 0.000 1.105 137 F CA 1.417 59.373 58.000 -0.073 0.000 1.239 137 F CB -0.143 38.801 39.000 -0.093 0.000 0.991 137 F HN 0.032 nan 8.300 nan 0.000 0.474 138 E N 0.387 120.592 120.200 0.008 0.000 2.150 138 E HA -0.144 4.206 4.350 0.000 0.000 0.193 138 E C 2.353 178.880 176.600 -0.120 0.000 0.985 138 E CA 1.093 57.443 56.400 -0.084 0.000 0.814 138 E CB -0.791 28.920 29.700 0.019 0.000 0.752 138 E HN 0.493 nan 8.360 nan 0.000 0.466 139 A N 0.518 123.293 122.820 -0.075 0.000 1.968 139 A HA -0.081 4.239 4.320 0.000 0.000 0.217 139 A C 2.381 179.908 177.584 -0.095 0.000 1.169 139 A CA 1.627 53.626 52.037 -0.064 0.000 0.638 139 A CB -0.501 18.483 19.000 -0.027 0.000 0.812 139 A HN 0.190 nan 8.150 nan 0.000 0.446 140 T N -0.564 113.907 114.554 -0.138 0.000 2.809 140 T HA -0.066 4.284 4.350 0.000 0.000 0.260 140 T C 2.011 176.573 174.700 -0.229 0.000 1.039 140 T CA 1.369 63.376 62.100 -0.154 0.000 1.141 140 T CB -0.130 68.652 68.868 -0.143 0.000 0.869 140 T HN 0.530 nan 8.240 nan 0.000 0.437 141 K N 1.294 121.460 120.400 -0.390 0.000 2.063 141 K HA -0.155 4.165 4.320 0.000 0.000 0.208 141 K C 2.301 178.769 176.600 -0.220 0.000 1.048 141 K CA 1.438 57.485 56.287 -0.401 0.000 0.928 141 K CB -0.125 32.031 32.500 -0.573 0.000 0.713 141 K HN 0.180 nan 8.250 nan 0.000 0.442 142 K N -0.054 120.244 120.400 -0.171 0.000 2.211 142 K HA -0.050 4.270 4.320 0.000 0.000 0.203 142 K C 1.774 178.324 176.600 -0.083 0.000 1.050 142 K CA 1.314 57.538 56.287 -0.105 0.000 0.945 142 K CB 0.117 32.570 32.500 -0.079 0.000 0.732 142 K HN 0.041 nan 8.250 nan 0.000 0.451 143 S N 0.013 115.660 115.700 -0.089 0.000 2.406 143 S HA -0.072 4.398 4.470 0.000 0.000 0.224 143 S C 1.768 176.331 174.600 -0.063 0.000 1.030 143 S CA 0.919 59.081 58.200 -0.062 0.000 0.958 143 S CB 0.293 63.463 63.200 -0.050 0.000 0.811 143 S HN 0.379 nan 8.310 nan 0.000 0.489 144 V N -0.465 119.397 119.914 -0.087 0.000 3.041 144 V HA 0.094 4.214 4.120 0.000 0.000 0.260 144 V C 1.837 177.886 176.094 -0.075 0.000 1.105 144 V CA 0.944 63.194 62.300 -0.083 0.000 1.125 144 V CB -0.628 31.132 31.823 -0.104 0.000 0.730 144 V HN 0.240 nan 8.190 nan 0.000 0.479 145 L N 0.522 121.699 121.223 -0.076 0.000 2.095 145 L HA 0.085 4.425 4.340 0.000 0.000 0.204 145 L C 2.598 179.447 176.870 -0.035 0.000 1.080 145 L CA 2.129 56.934 54.840 -0.058 0.000 0.759 145 L CB -0.812 41.209 42.059 -0.063 0.000 0.914 145 L HN 0.370 nan 8.230 nan 0.000 0.439 146 K N -1.141 119.238 120.400 -0.035 0.000 2.288 146 K HA -0.177 4.143 4.320 0.000 0.000 0.201 146 K C 2.059 178.652 176.600 -0.011 0.000 1.048 146 K CA 0.882 57.157 56.287 -0.020 0.000 0.956 146 K CB 0.174 32.661 32.500 -0.022 0.000 0.746 146 K HN 0.361 nan 8.250 nan 0.000 0.461 147 Q N 0.060 119.848 119.800 -0.020 0.000 2.020 147 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 147 Q C 1.856 177.860 176.000 0.006 0.000 0.974 147 Q CA 1.294 57.089 55.803 -0.014 0.000 0.829 147 Q CB 0.235 28.950 28.738 -0.038 0.000 0.894 147 Q HN 0.130 nan 8.270 nan 0.000 0.433 148 V N 1.108 121.016 119.914 -0.011 0.000 2.515 148 V HA -0.245 3.875 4.120 0.000 0.000 0.250 148 V C 2.315 178.464 176.094 0.091 0.000 1.058 148 V CA 2.008 64.320 62.300 0.020 0.000 1.064 148 V CB -0.533 31.274 31.823 -0.027 0.000 0.675 148 V HN 0.474 nan 8.190 nan 0.000 0.461 149 Q N -0.301 119.525 119.800 0.043 0.000 2.079 149 Q HA -0.247 4.093 4.340 0.000 0.000 0.200 149 Q C 2.135 178.155 176.000 0.034 0.000 0.974 149 Q CA 1.861 57.685 55.803 0.035 0.000 0.840 149 Q CB -0.206 28.537 28.738 0.009 0.000 0.898 149 Q HN 0.611 nan 8.270 nan 0.000 0.430 150 D N -0.536 119.885 120.400 0.035 0.000 2.178 150 D HA -0.158 4.482 4.640 0.000 0.000 0.201 150 D C 1.645 177.957 176.300 0.020 0.000 0.980 150 D CA 0.842 54.851 54.000 0.016 0.000 0.842 150 D CB -0.029 40.782 40.800 0.018 0.000 0.948 150 D HN 0.246 nan 8.370 nan 0.000 0.472 151 F N 1.952 121.850 119.950 -0.086 0.000 2.075 151 F HA -0.157 4.370 4.527 0.000 0.000 0.297 151 F C 2.316 178.043 175.800 -0.121 0.000 1.113 151 F CA 1.356 59.293 58.000 -0.104 0.000 1.218 151 F CB -0.224 38.728 39.000 -0.079 0.000 0.984 151 F HN -0.203 nan 8.300 nan 0.000 0.472 152 E N 0.337 120.492 120.200 -0.074 0.000 2.150 152 E HA -0.173 4.177 4.350 0.000 0.000 0.193 152 E C 1.625 178.119 176.600 -0.176 0.000 0.985 152 E CA 1.636 57.947 56.400 -0.148 0.000 0.814 152 E CB -0.370 29.345 29.700 0.025 0.000 0.752 152 E HN 0.496 nan 8.360 nan 0.000 0.466 153 D N -1.065 119.250 120.400 -0.142 0.000 2.234 153 D HA 0.024 4.664 4.640 0.000 0.000 0.205 153 D C 1.100 177.255 176.300 -0.242 0.000 0.962 153 D CA 0.823 54.751 54.000 -0.119 0.000 0.855 153 D CB 0.272 41.035 40.800 -0.061 0.000 0.951 153 D HN 0.146 nan 8.370 nan 0.000 0.500 154 N N -0.863 117.584 118.700 -0.423 0.000 2.380 154 N HA -0.053 4.687 4.740 0.000 0.000 0.227 154 N C -0.228 174.710 175.510 -0.953 0.000 1.139 154 N CA 0.024 52.692 53.050 -0.637 0.000 0.843 154 N CB 0.586 38.900 38.487 -0.288 0.000 1.327 154 N HN -0.048 nan 8.380 nan 0.000 0.470 155 D N 1.472 121.434 120.400 -0.729 0.000 2.551 155 D HA 0.070 4.710 4.640 0.000 0.000 0.223 155 D C 0.866 176.697 176.300 -0.782 0.000 1.144 155 D CA -0.080 53.533 54.000 -0.645 0.000 1.025 155 D CB -0.192 40.353 40.800 -0.423 0.000 1.085 155 D HN 0.263 nan 8.370 nan 0.000 0.506 156 H N 1.336 120.013 119.070 -0.656 0.000 2.321 156 H HA -0.070 4.486 4.556 0.000 0.000 0.300 156 H C -0.716 174.225 175.328 -0.645 0.000 1.087 156 H CA 1.367 56.906 56.048 -0.849 0.000 1.319 156 H CB -0.623 28.174 29.762 -1.608 0.000 1.379 156 H HN 0.403 nan 8.280 nan 0.000 0.501 157 P HA -0.133 nan 4.420 nan 0.000 0.216 157 P C 0.732 178.020 177.300 -0.020 0.000 1.153 157 P CA 1.417 64.469 63.100 -0.079 0.000 0.848 157 P CB 0.218 31.966 31.700 0.080 0.000 0.787 158 N N -0.263 118.406 118.700 -0.053 0.000 2.300 158 N HA -0.091 4.649 4.740 0.000 0.000 0.179 158 N C 2.092 177.648 175.510 0.077 0.000 1.016 158 N CA 0.555 53.656 53.050 0.083 0.000 0.876 158 N CB -0.367 38.273 38.487 0.256 0.000 0.979 158 N HN 0.182 nan 8.380 nan 0.000 0.432 159 R N 1.309 121.658 120.500 -0.252 0.000 2.073 159 R HA -0.062 4.278 4.340 0.000 0.000 0.234 159 R C 1.955 178.325 176.300 0.117 0.000 1.134 159 R CA 1.132 57.097 56.100 -0.225 0.000 0.952 159 R CB -0.216 29.820 30.300 -0.439 0.000 0.850 159 R HN -0.075 nan 8.270 nan 0.000 0.433 160 V N 1.289 121.230 119.914 0.046 0.000 2.343 160 V HA -0.228 3.892 4.120 0.000 0.000 0.247 160 V C 2.281 178.472 176.094 0.162 0.000 1.051 160 V CA 1.570 63.935 62.300 0.108 0.000 1.036 160 V CB -0.446 31.429 31.823 0.087 0.000 0.654 160 V HN 0.351 nan 8.190 nan 0.000 0.451 161 L N 0.122 121.429 121.223 0.141 0.000 2.131 161 L HA -0.149 4.191 4.340 0.000 0.000 0.210 161 L C 2.326 179.351 176.870 0.258 0.000 1.092 161 L CA 2.081 57.007 54.840 0.144 0.000 0.759 161 L CB -0.517 41.599 42.059 0.095 0.000 0.903 161 L HN 0.352 nan 8.230 nan 0.000 0.435 162 E N -1.104 119.254 120.200 0.263 0.000 2.072 162 E HA -0.229 4.121 4.350 0.000 0.000 0.191 162 E C 2.103 178.810 176.600 0.178 0.000 0.985 162 E CA 1.509 58.054 56.400 0.241 0.000 0.801 162 E CB -0.160 29.658 29.700 0.197 0.000 0.750 162 E HN 0.651 nan 8.360 nan 0.000 0.452 163 H N -0.407 118.745 119.070 0.137 0.000 2.457 163 H HA 0.011 4.567 4.556 0.000 0.000 0.294 163 H C 1.879 177.260 175.328 0.089 0.000 1.064 163 H CA 1.118 57.223 56.048 0.095 0.000 1.330 163 H CB 0.071 29.867 29.762 0.057 0.000 1.395 163 H HN 0.139 nan 8.280 nan 0.000 0.541 164 L N 0.013 121.356 121.223 0.201 0.000 2.046 164 L HA -0.243 4.097 4.340 0.000 0.000 0.208 164 L C 1.608 178.511 176.870 0.055 0.000 1.077 164 L CA 1.872 56.771 54.840 0.098 0.000 0.747 164 L CB -0.287 41.804 42.059 0.054 0.000 0.896 164 L HN 0.440 nan 8.230 nan 0.000 0.432 165 H N -1.636 117.525 119.070 0.151 0.000 2.389 165 H HA -0.148 4.408 4.556 0.000 0.000 0.299 165 H C 2.560 177.991 175.328 0.172 0.000 1.081 165 H CA 1.624 57.810 56.048 0.230 0.000 1.345 165 H CB 0.041 29.919 29.762 0.193 0.000 1.393 165 H HN 0.287 nan 8.280 nan 0.000 0.520 166 S N -0.859 114.964 115.700 0.206 0.000 2.356 166 S HA -0.219 4.251 4.470 0.000 0.000 0.223 166 S C 2.353 176.994 174.600 0.068 0.000 1.032 166 S CA 1.932 60.193 58.200 0.102 0.000 1.005 166 S CB -0.461 62.753 63.200 0.022 0.000 0.867 166 S HN 0.524 nan 8.310 nan 0.000 0.449 167 T N 0.378 114.957 114.554 0.042 0.000 2.937 167 T HA 0.262 4.612 4.350 0.000 0.000 0.260 167 T C 1.853 176.457 174.700 -0.161 0.000 1.051 167 T CA 1.248 63.328 62.100 -0.033 0.000 1.141 167 T CB -0.592 68.266 68.868 -0.018 0.000 0.879 167 T HN 0.437 nan 8.240 nan 0.000 0.459 168 A N 0.132 122.806 122.820 -0.244 0.000 1.933 168 A HA 0.128 4.448 4.320 0.000 0.000 0.218 168 A C 1.356 178.512 177.584 -0.714 0.000 1.175 168 A CA 1.139 52.789 52.037 -0.646 0.000 0.628 168 A CB -0.637 17.983 19.000 -0.634 0.000 0.814 168 A HN 0.630 nan 8.150 nan 0.000 0.444 169 F N 0.573 120.493 119.950 -0.051 0.000 2.791 169 F HA 0.169 4.697 4.527 0.000 0.000 0.308 169 F C 0.697 176.486 175.800 -0.018 0.000 1.138 169 F CA -0.705 57.293 58.000 -0.002 0.000 1.294 169 F CB 0.118 39.158 39.000 0.066 0.000 0.975 169 F HN 0.325 nan 8.300 nan 0.000 0.512 170 Q N 0.440 120.280 119.800 0.067 0.000 2.326 170 Q HA -0.111 4.229 4.340 0.000 0.000 0.314 170 Q C 0.080 176.108 176.000 0.047 0.000 1.091 170 Q CA 0.484 56.310 55.803 0.038 0.000 0.974 170 Q CB -0.091 28.640 28.738 -0.012 0.000 1.220 170 Q HN 0.575 nan 8.270 nan 0.000 0.398 171 N N 0.645 119.364 118.700 0.032 0.000 2.727 171 N HA -0.176 4.564 4.740 0.000 0.000 0.249 171 N C -1.179 174.359 175.510 0.045 0.000 1.048 171 N CA 0.809 53.876 53.050 0.028 0.000 0.714 171 N CB -0.725 37.776 38.487 0.024 0.000 0.959 171 N HN 0.731 nan 8.380 nan 0.000 0.544 172 T N -1.633 112.954 114.554 0.056 0.000 2.868 172 T HA 0.281 4.631 4.350 0.000 0.000 0.306 172 T C -1.902 172.807 174.700 0.016 0.000 1.224 172 T CA -1.102 61.034 62.100 0.059 0.000 1.012 172 T CB 2.255 71.200 68.868 0.129 0.000 1.221 172 T HN -0.332 nan 8.240 nan 0.000 0.499 173 P HA -0.093 nan 4.420 nan 0.000 0.216 173 P C 1.445 178.663 177.300 -0.136 0.000 1.157 173 P CA 0.810 63.868 63.100 -0.069 0.000 0.880 173 P CB 0.137 31.797 31.700 -0.068 0.000 0.791 174 L N -0.581 120.505 121.223 -0.228 0.000 2.549 174 L HA -0.056 4.284 4.340 0.000 0.000 0.229 174 L C 2.134 178.949 176.870 -0.092 0.000 1.158 174 L CA 1.862 56.490 54.840 -0.353 0.000 0.842 174 L CB -2.054 39.478 42.059 -0.878 0.000 0.952 174 L HN 0.128 nan 8.230 nan 0.000 0.452 175 S N -1.555 114.162 115.700 0.028 0.000 2.436 175 S HA -0.016 4.454 4.470 0.000 0.000 0.228 175 S C 1.003 175.593 174.600 -0.016 0.000 1.014 175 S CA -0.134 58.117 58.200 0.085 0.000 0.950 175 S CB -0.183 63.069 63.200 0.086 0.000 0.784 175 S HN 0.125 nan 8.310 nan 0.000 0.504 176 L N 4.189 125.367 121.223 -0.076 0.000 2.462 176 L HA 0.360 4.700 4.340 0.000 0.000 0.272 176 L C -2.161 174.623 176.870 -0.144 0.000 1.166 176 L CA -1.760 53.013 54.840 -0.112 0.000 0.880 176 L CB -0.580 41.407 42.059 -0.120 0.000 1.142 176 L HN 0.198 nan 8.230 nan 0.000 0.473 177 P HA 0.099 nan 4.420 nan 0.000 0.275 177 P C 0.813 178.003 177.300 -0.184 0.000 1.227 177 P CA -0.274 62.732 63.100 -0.158 0.000 0.781 177 P CB 0.650 32.269 31.700 -0.135 0.000 0.906 178 T N 1.730 116.156 114.554 -0.213 0.000 2.759 178 T HA -0.192 4.158 4.350 0.000 0.000 0.269 178 T C 1.458 176.031 174.700 -0.213 0.000 1.042 178 T CA 1.186 63.154 62.100 -0.220 0.000 1.140 178 T CB -0.525 68.201 68.868 -0.237 0.000 0.864 178 T HN 0.307 nan 8.240 nan 0.000 0.455 179 R N 1.471 121.823 120.500 -0.247 0.000 2.275 179 R HA 0.486 4.826 4.340 0.000 0.000 0.199 179 R C 1.472 177.668 176.300 -0.175 0.000 0.989 179 R CA 0.501 56.457 56.100 -0.240 0.000 1.016 179 R CB -0.610 29.474 30.300 -0.359 0.000 0.918 179 R HN 0.700 nan 8.270 nan 0.000 0.473 180 G N 0.153 108.857 108.800 -0.159 0.000 2.787 180 G HA2 -0.252 3.708 3.960 0.000 0.000 0.685 180 G HA3 -0.252 3.708 3.960 0.000 0.000 0.685 180 G C -0.191 174.649 174.900 -0.099 0.000 1.437 180 G CA -0.381 44.641 45.100 -0.129 0.000 0.872 180 G HN 0.284 nan 8.290 nan 0.000 0.566 181 T N -0.916 113.587 114.554 -0.085 0.000 2.928 181 T HA 0.637 4.987 4.350 0.000 0.000 0.284 181 T C 1.943 176.618 174.700 -0.041 0.000 1.008 181 T CA -0.124 61.942 62.100 -0.056 0.000 1.057 181 T CB 1.489 70.320 68.868 -0.062 0.000 1.018 181 T HN 0.839 nan 8.240 nan 0.000 0.493 182 L N 0.823 122.035 121.223 -0.020 0.000 2.081 182 L HA -0.144 4.196 4.340 0.000 0.000 0.212 182 L C 2.764 179.625 176.870 -0.014 0.000 1.080 182 L CA 1.735 56.566 54.840 -0.016 0.000 0.754 182 L CB -0.519 41.539 42.059 -0.002 0.000 0.893 182 L HN 0.787 nan 8.230 nan 0.000 0.433 183 E N -0.486 119.710 120.200 -0.007 0.000 2.152 183 E HA -0.148 4.202 4.350 0.000 0.000 0.192 183 E C 2.235 178.843 176.600 0.014 0.000 0.983 183 E CA 1.362 57.766 56.400 0.008 0.000 0.818 183 E CB -0.036 29.675 29.700 0.020 0.000 0.758 183 E HN 0.498 nan 8.360 nan 0.000 0.467 184 S N -0.051 115.646 115.700 -0.005 0.000 2.446 184 S HA -0.021 4.449 4.470 0.000 0.000 0.225 184 S C 1.813 176.406 174.600 -0.011 0.000 1.016 184 S CA 0.261 58.462 58.200 0.002 0.000 0.943 184 S CB -0.058 63.118 63.200 -0.039 0.000 0.786 184 S HN 0.021 nan 8.310 nan 0.000 0.508 185 L N 2.901 124.104 121.223 -0.033 0.000 2.023 185 L HA 0.044 4.384 4.340 0.000 0.000 0.205 185 L C 2.777 179.623 176.870 -0.041 0.000 1.073 185 L CA 2.052 56.862 54.840 -0.050 0.000 0.745 185 L CB -0.884 41.133 42.059 -0.069 0.000 0.900 185 L HN 0.593 nan 8.230 nan 0.000 0.435 186 E N -1.267 118.916 120.200 -0.030 0.000 2.409 186 E HA -0.221 4.129 4.350 0.000 0.000 0.198 186 E C 1.378 177.979 176.600 0.002 0.000 1.024 186 E CA 1.083 57.469 56.400 -0.023 0.000 0.861 186 E CB -0.528 29.161 29.700 -0.018 0.000 0.788 186 E HN 0.543 nan 8.360 nan 0.000 0.521 187 N N 0.444 119.153 118.700 0.015 0.000 2.235 187 N HA 0.040 4.780 4.740 0.000 0.000 0.209 187 N C -0.542 174.992 175.510 0.041 0.000 1.122 187 N CA -0.304 52.764 53.050 0.030 0.000 0.845 187 N CB 0.357 38.867 38.487 0.038 0.000 1.004 187 N HN 0.066 nan 8.380 nan 0.000 0.499 188 L N 1.819 123.070 121.223 0.047 0.000 2.350 188 L HA 0.331 4.671 4.340 0.000 0.000 0.275 188 L C 0.016 176.986 176.870 0.167 0.000 1.099 188 L CA -0.373 54.512 54.840 0.075 0.000 0.808 188 L CB 1.501 43.590 42.059 0.051 0.000 1.149 188 L HN -0.055 nan 8.230 nan 0.000 0.442 189 V N 1.942 121.912 119.914 0.094 0.000 3.126 189 V HA 0.477 4.597 4.120 0.000 0.000 0.314 189 V C 0.856 176.755 176.094 -0.324 0.000 1.138 189 V CA -0.734 61.553 62.300 -0.021 0.000 1.034 189 V CB 1.404 33.186 31.823 -0.069 0.000 1.075 189 V HN 0.467 nan 8.190 nan 0.000 0.442 190 V N 1.012 120.466 119.914 -0.768 0.000 2.380 190 V HA -0.237 3.883 4.120 0.000 0.000 0.251 190 V C 2.930 178.793 176.094 -0.385 0.000 1.063 190 V CA 2.929 64.732 62.300 -0.829 0.000 1.055 190 V CB -1.445 29.944 31.823 -0.722 0.000 0.657 190 V HN 1.167 nan 8.190 nan 0.000 0.455 191 A N -0.286 122.387 122.820 -0.245 0.000 1.933 191 A HA -0.239 4.081 4.320 0.000 0.000 0.218 191 A C 2.035 179.573 177.584 -0.077 0.000 1.175 191 A CA 1.874 53.833 52.037 -0.130 0.000 0.628 191 A CB -0.508 18.436 19.000 -0.092 0.000 0.814 191 A HN 0.568 nan 8.150 nan 0.000 0.444 192 D N 0.052 120.406 120.400 -0.077 0.000 2.144 192 D HA -0.109 4.531 4.640 0.000 0.000 0.200 192 D C 1.958 178.268 176.300 0.017 0.000 0.978 192 D CA 0.771 54.763 54.000 -0.013 0.000 0.833 192 D CB -0.179 40.613 40.800 -0.012 0.000 0.961 192 D HN 0.276 nan 8.370 nan 0.000 0.470 193 L N 1.287 122.451 121.223 -0.098 0.000 1.994 193 L HA -0.155 4.185 4.340 0.000 0.000 0.208 193 L C 2.335 179.350 176.870 0.242 0.000 1.071 193 L CA 1.562 56.321 54.840 -0.134 0.000 0.745 193 L CB -1.048 40.614 42.059 -0.661 0.000 0.892 193 L HN 0.098 nan 8.230 nan 0.000 0.431 194 E N -0.230 120.030 120.200 0.099 0.000 2.058 194 E HA -0.183 4.167 4.350 0.000 0.000 0.194 194 E C 2.235 178.883 176.600 0.079 0.000 0.997 194 E CA 1.604 58.078 56.400 0.123 0.000 0.801 194 E CB -0.079 29.634 29.700 0.021 0.000 0.746 194 E HN 0.378 nan 8.360 nan 0.000 0.450 195 S N 0.631 116.369 115.700 0.064 0.000 2.370 195 S HA -0.179 4.291 4.470 0.000 0.000 0.226 195 S C 1.657 176.295 174.600 0.064 0.000 1.033 195 S CA 1.100 59.327 58.200 0.045 0.000 1.011 195 S CB -0.327 62.906 63.200 0.055 0.000 0.852 195 S HN 0.274 nan 8.310 nan 0.000 0.457 196 F N 2.187 122.141 119.950 0.007 0.000 2.128 196 F HA 0.009 4.536 4.527 -0.000 0.000 0.295 196 F C 2.390 178.064 175.800 -0.210 0.000 1.100 196 F CA 0.963 58.980 58.000 0.028 0.000 1.260 196 F CB -0.569 38.487 39.000 0.093 0.000 1.009 196 F HN 0.176 nan 8.300 nan 0.000 0.476 197 A N 0.431 123.108 122.820 -0.239 0.000 1.940 197 A HA -0.226 4.094 4.320 0.000 0.000 0.219 197 A C 1.830 179.138 177.584 -0.459 0.000 1.176 197 A CA 1.965 53.515 52.037 -0.812 0.000 0.631 197 A CB -0.872 17.828 19.000 -0.500 0.000 0.814 197 A HN 0.520 nan 8.150 nan 0.000 0.446 198 N N -0.272 118.282 118.700 -0.243 0.000 2.515 198 N HA -0.037 4.703 4.740 0.000 0.000 0.185 198 N C 0.711 176.078 175.510 -0.239 0.000 1.109 198 N CA 1.014 53.958 53.050 -0.176 0.000 0.903 198 N CB -0.280 38.148 38.487 -0.099 0.000 0.969 198 N HN 0.649 nan 8.380 nan 0.000 0.450 199 N N -1.163 117.303 118.700 -0.390 0.000 2.273 199 N HA 0.110 4.850 4.740 0.000 0.000 0.192 199 N C 0.821 175.813 175.510 -0.865 0.000 1.132 199 N CA 0.217 52.924 53.050 -0.572 0.000 0.887 199 N CB 0.486 38.594 38.487 -0.631 0.000 1.048 199 N HN 0.244 nan 8.380 nan 0.000 0.490 200 H N -1.499 117.279 119.070 -0.485 0.000 3.067 200 H HA 0.211 4.767 4.556 0.000 0.000 0.241 200 H C 0.103 175.301 175.328 -0.216 0.000 0.961 200 H CA -0.046 55.751 56.048 -0.419 0.000 1.123 200 H CB 0.250 29.547 29.762 -0.776 0.000 1.448 200 H HN 0.137 nan 8.280 nan 0.000 0.457 201 F N 2.637 122.256 119.950 -0.552 0.000 2.778 201 F HA 0.128 4.655 4.527 -0.000 0.000 0.295 201 F C 0.547 176.209 175.800 -0.231 0.000 1.262 201 F CA -0.299 57.201 58.000 -0.834 0.000 1.429 201 F CB -0.204 38.295 39.000 -0.836 0.000 1.072 201 F HN -0.149 nan 8.300 nan 0.000 0.514 202 L N -0.414 120.856 121.223 0.079 0.000 2.479 202 L HA 0.129 4.469 4.340 0.000 0.000 0.249 202 L C 1.452 178.428 176.870 0.177 0.000 1.178 202 L CA -0.283 54.614 54.840 0.095 0.000 0.811 202 L CB 0.328 42.400 42.059 0.022 0.000 1.187 202 L HN 0.029 nan 8.230 nan 0.000 0.480 203 N N -0.211 118.554 118.700 0.107 0.000 2.207 203 N HA -0.152 4.588 4.740 0.000 0.000 0.182 203 N C 1.696 177.248 175.510 0.070 0.000 1.020 203 N CA 1.395 54.496 53.050 0.086 0.000 0.858 203 N CB 0.091 38.607 38.487 0.048 0.000 0.991 203 N HN 0.643 nan 8.380 nan 0.000 0.427 204 S N -1.491 114.244 115.700 0.058 0.000 2.555 204 S HA -0.015 4.455 4.470 0.000 0.000 0.230 204 S C 0.957 175.598 174.600 0.068 0.000 0.978 204 S CA 0.503 58.731 58.200 0.047 0.000 0.934 204 S CB -0.346 62.873 63.200 0.031 0.000 0.766 204 S HN 0.367 nan 8.310 nan 0.000 0.533 205 N N 1.049 119.817 118.700 0.114 0.000 2.541 205 N HA 0.580 5.320 4.740 0.000 0.000 0.297 205 N C -0.678 174.984 175.510 0.253 0.000 1.503 205 N CA 0.053 53.201 53.050 0.164 0.000 0.919 205 N CB 0.839 39.430 38.487 0.174 0.000 1.305 205 N HN 0.489 nan 8.380 nan 0.000 0.501 206 A N -0.664 122.235 122.820 0.132 0.000 2.609 206 A HA 0.791 5.111 4.320 0.000 0.000 0.291 206 A C -1.597 175.928 177.584 -0.099 0.000 1.096 206 A CA -0.543 51.491 52.037 -0.006 0.000 0.684 206 A CB 1.612 20.597 19.000 -0.024 0.000 1.282 206 A HN 0.020 nan 8.150 nan 0.000 0.412 207 V N 0.605 120.391 119.914 -0.213 0.000 2.752 207 V HA 0.448 4.568 4.120 0.000 0.000 0.302 207 V C -0.684 175.270 176.094 -0.233 0.000 1.133 207 V CA -0.592 61.603 62.300 -0.175 0.000 0.919 207 V CB 1.605 33.342 31.823 -0.144 0.000 1.026 207 V HN 1.250 nan 8.190 nan 0.000 0.429 208 V N 7.021 126.827 119.914 -0.181 0.000 2.406 208 V HA 0.653 4.773 4.120 0.000 0.000 0.272 208 V C -0.393 175.622 176.094 -0.132 0.000 1.043 208 V CA 0.271 62.463 62.300 -0.180 0.000 0.915 208 V CB 1.525 33.264 31.823 -0.140 0.000 0.988 208 V HN 0.638 nan 8.190 nan 0.000 0.466 209 V N 5.971 125.801 119.914 -0.141 0.000 2.581 209 V HA 0.874 4.994 4.120 0.000 0.000 0.303 209 V C 0.610 176.659 176.094 -0.075 0.000 1.041 209 V CA 0.047 62.280 62.300 -0.111 0.000 0.907 209 V CB 1.741 33.482 31.823 -0.137 0.000 0.994 209 V HN 1.071 nan 8.190 nan 0.000 0.442 210 G N 1.720 110.490 108.800 -0.049 0.000 2.723 210 G HA2 0.680 4.640 3.960 0.000 0.000 0.295 210 G HA3 0.680 4.640 3.960 0.000 0.000 0.295 210 G C -0.595 174.297 174.900 -0.013 0.000 1.464 210 G CA -0.235 44.851 45.100 -0.022 0.000 1.012 210 G HN 0.849 nan 8.290 nan 0.000 0.522 211 T N -0.852 113.695 114.554 -0.011 0.000 2.901 211 T HA 0.917 5.267 4.350 0.000 0.000 0.293 211 T C 0.694 175.400 174.700 0.011 0.000 1.084 211 T CA 0.239 62.337 62.100 -0.004 0.000 1.008 211 T CB 2.289 71.141 68.868 -0.026 0.000 1.170 211 T HN 2.115 nan 8.240 nan 0.000 0.509 212 G N 1.912 110.723 108.800 0.020 0.000 1.674 212 G HA2 -0.042 3.918 3.960 0.000 0.000 0.192 212 G HA3 -0.042 3.918 3.960 0.000 0.000 0.192 212 G C 0.212 175.135 174.900 0.039 0.000 1.551 212 G CA 0.629 45.746 45.100 0.028 0.000 1.320 212 G HN 1.321 nan 8.290 nan 0.000 0.432 213 N N 0.392 119.119 118.700 0.044 0.000 2.028 213 N HA 0.146 4.886 4.740 0.000 0.000 0.230 213 N C 0.888 176.436 175.510 0.063 0.000 1.354 213 N CA 0.809 53.891 53.050 0.054 0.000 0.855 213 N CB 0.391 38.896 38.487 0.030 0.000 1.111 213 N HN 1.109 nan 8.380 nan 0.000 0.480 214 I N 1.115 121.710 120.570 0.042 0.000 2.752 214 I HA 0.188 4.358 4.170 0.000 0.000 0.287 214 I C 0.407 176.530 176.117 0.011 0.000 1.188 214 I CA -0.588 60.724 61.300 0.020 0.000 1.427 214 I CB 0.223 38.229 38.000 0.010 0.000 1.365 214 I HN -0.103 nan 8.210 nan 0.000 0.585 215 K N 2.828 123.198 120.400 -0.049 0.000 2.168 215 K HA 0.075 4.395 4.320 0.000 0.000 0.258 215 K C 0.785 177.330 176.600 -0.092 0.000 1.010 215 K CA -0.390 55.800 56.287 -0.160 0.000 0.929 215 K CB 0.402 32.806 32.500 -0.160 0.000 0.998 215 K HN 0.713 nan 8.250 nan 0.000 0.479 216 H N 1.964 120.874 119.070 -0.267 0.000 2.357 216 H HA -0.079 4.477 4.556 0.000 0.000 0.301 216 H C 0.903 176.165 175.328 -0.109 0.000 1.082 216 H CA 1.931 57.889 56.048 -0.150 0.000 1.342 216 H CB 0.356 30.034 29.762 -0.140 0.000 1.389 216 H HN 0.663 nan 8.280 nan 0.000 0.511 217 E N -0.374 119.696 120.200 -0.218 0.000 2.274 217 E HA -0.135 4.215 4.350 0.000 0.000 0.194 217 E C 1.721 178.228 176.600 -0.156 0.000 0.996 217 E CA 0.761 57.017 56.400 -0.239 0.000 0.840 217 E CB 0.095 29.699 29.700 -0.160 0.000 0.772 217 E HN 0.593 nan 8.360 nan 0.000 0.491 218 D N 0.626 120.959 120.400 -0.112 0.000 2.149 218 D HA -0.128 4.512 4.640 0.000 0.000 0.201 218 D C 1.966 178.229 176.300 -0.063 0.000 0.972 218 D CA 0.623 54.578 54.000 -0.074 0.000 0.835 218 D CB 0.302 41.069 40.800 -0.055 0.000 0.966 218 D HN 0.123 nan 8.370 nan 0.000 0.476 219 L N 0.463 121.650 121.223 -0.060 0.000 2.102 219 L HA -0.006 4.334 4.340 0.000 0.000 0.202 219 L C 2.371 179.204 176.870 -0.062 0.000 1.076 219 L CA 0.888 55.705 54.840 -0.039 0.000 0.761 219 L CB -0.718 41.341 42.059 -0.000 0.000 0.921 219 L HN -0.121 nan 8.230 nan 0.000 0.444 220 V N 0.423 120.268 119.914 -0.116 0.000 2.568 220 V HA -0.285 3.835 4.120 0.000 0.000 0.253 220 V C 2.241 178.273 176.094 -0.103 0.000 1.072 220 V CA 2.110 64.329 62.300 -0.135 0.000 1.084 220 V CB -0.608 31.049 31.823 -0.278 0.000 0.676 220 V HN 0.602 nan 8.190 nan 0.000 0.469 221 N N 0.162 118.802 118.700 -0.099 0.000 2.135 221 N HA -0.086 4.654 4.740 0.000 0.000 0.186 221 N C 1.988 177.468 175.510 -0.049 0.000 1.027 221 N CA 1.778 54.785 53.050 -0.072 0.000 0.849 221 N CB -0.518 37.928 38.487 -0.068 0.000 1.002 221 N HN 0.459 nan 8.380 nan 0.000 0.425 222 S N 0.672 116.346 115.700 -0.043 0.000 2.447 222 S HA 0.076 4.546 4.470 0.000 0.000 0.233 222 S C 1.976 176.561 174.600 -0.025 0.000 1.006 222 S CA 0.503 58.687 58.200 -0.028 0.000 0.957 222 S CB -0.013 63.175 63.200 -0.021 0.000 0.773 222 S HN 0.280 nan 8.310 nan 0.000 0.507 223 I N 0.792 121.342 120.570 -0.034 0.000 2.429 223 I HA -0.017 4.153 4.170 0.000 0.000 0.247 223 I C 2.431 178.530 176.117 -0.030 0.000 1.099 223 I CA 0.896 62.177 61.300 -0.032 0.000 1.422 223 I CB -0.154 37.824 38.000 -0.037 0.000 1.112 223 I HN 0.219 nan 8.210 nan 0.000 0.430 224 E N 0.355 120.533 120.200 -0.036 0.000 2.478 224 E HA -0.154 4.196 4.350 0.000 0.000 0.198 224 E C 2.095 178.679 176.600 -0.026 0.000 1.046 224 E CA 0.468 56.848 56.400 -0.032 0.000 0.870 224 E CB 0.195 29.870 29.700 -0.041 0.000 0.818 224 E HN 0.287 nan 8.360 nan 0.000 0.527 225 S N 0.374 116.060 115.700 -0.024 0.000 2.335 225 S HA -0.047 4.423 4.470 0.000 0.000 0.217 225 S C 0.499 175.092 174.600 -0.012 0.000 1.032 225 S CA 0.642 58.831 58.200 -0.018 0.000 0.985 225 S CB 0.071 63.261 63.200 -0.017 0.000 0.896 225 S HN 0.058 nan 8.310 nan 0.000 0.445 226 K N 2.749 123.143 120.400 -0.010 0.000 2.310 226 K HA 0.231 4.551 4.320 0.000 0.000 0.290 226 K C 0.392 176.988 176.600 -0.006 0.000 1.077 226 K CA -0.253 56.031 56.287 -0.005 0.000 0.922 226 K CB 0.673 33.172 32.500 -0.002 0.000 1.057 226 K HN 0.344 nan 8.250 nan 0.000 0.479 227 N N 1.675 120.372 118.700 -0.004 0.000 2.273 227 N HA 0.120 4.860 4.740 0.000 0.000 0.259 227 N C -0.332 175.178 175.510 0.001 0.000 1.320 227 N CA -0.287 52.761 53.050 -0.003 0.000 0.931 227 N CB 0.119 38.604 38.487 -0.003 0.000 1.075 227 N HN 0.284 nan 8.380 nan 0.000 0.433 228 L N 0.345 121.570 121.223 0.002 0.000 2.883 228 L HA -0.202 4.138 4.340 0.000 0.000 0.559 228 L C 0.584 177.459 176.870 0.008 0.000 1.001 228 L CA 0.309 55.153 54.840 0.006 0.000 1.291 228 L CB -1.012 41.052 42.059 0.009 0.000 1.557 228 L HN 0.450 nan 8.230 nan 0.000 0.761 229 S N 4.521 120.227 115.700 0.009 0.000 2.348 229 S HA 0.197 4.667 4.470 0.000 0.000 0.219 229 S C 0.627 175.239 174.600 0.019 0.000 1.033 229 S CA 0.569 58.775 58.200 0.011 0.000 0.974 229 S CB -0.069 63.136 63.200 0.008 0.000 0.868 229 S HN 1.027 nan 8.310 nan 0.000 0.459 230 L N 1.974 123.208 121.223 0.018 0.000 2.975 230 L HA -0.197 4.143 4.340 0.000 0.000 0.628 230 L C -0.604 176.281 176.870 0.025 0.000 1.006 230 L CA 0.559 55.413 54.840 0.024 0.000 1.321 230 L CB -1.672 40.409 42.059 0.035 0.000 1.705 230 L HN 0.716 nan 8.230 nan 0.000 0.822 231 Q N 1.252 121.060 119.800 0.014 0.000 2.464 231 Q HA -0.184 4.156 4.340 0.000 0.000 0.304 231 Q C 0.372 176.378 176.000 0.009 0.000 1.401 231 Q CA 1.343 57.150 55.803 0.007 0.000 0.806 231 Q CB -0.856 27.885 28.738 0.004 0.000 1.134 231 Q HN 0.787 nan 8.270 nan 0.000 0.411 232 T N -2.322 112.237 114.554 0.008 0.000 2.922 232 T HA 0.535 4.885 4.350 0.000 0.000 0.285 232 T C 1.342 176.044 174.700 0.002 0.000 1.005 232 T CA 1.138 63.243 62.100 0.008 0.000 1.061 232 T CB 1.269 70.142 68.868 0.008 0.000 1.007 232 T HN 0.870 nan 8.240 nan 0.000 0.502 233 G N 2.556 111.357 108.800 0.003 0.000 2.234 233 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 233 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 233 G C 0.343 175.240 174.900 -0.006 0.000 0.987 233 G CA 0.479 45.579 45.100 -0.000 0.000 0.625 233 G HN 0.972 nan 8.290 nan 0.000 0.532 234 T N 1.965 116.513 114.554 -0.010 0.000 2.869 234 T HA 0.537 4.887 4.350 0.000 0.000 0.295 234 T C 0.261 174.946 174.700 -0.025 0.000 0.987 234 T CA 0.184 62.270 62.100 -0.023 0.000 1.109 234 T CB 1.528 70.376 68.868 -0.034 0.000 0.932 234 T HN 0.425 nan 8.240 nan 0.000 0.518 235 K N 3.263 123.643 120.400 -0.034 0.000 2.267 235 K HA 0.507 4.827 4.320 0.000 0.000 0.246 235 K C -2.331 174.228 176.600 -0.068 0.000 0.954 235 K CA -2.064 54.204 56.287 -0.031 0.000 0.824 235 K CB 1.284 33.776 32.500 -0.014 0.000 1.167 235 K HN 0.388 nan 8.250 nan 0.000 0.431 236 P HA 0.072 nan 4.420 nan 0.000 0.274 236 P C -0.271 176.982 177.300 -0.077 0.000 1.246 236 P CA -0.472 62.541 63.100 -0.144 0.000 0.795 236 P CB 0.601 32.272 31.700 -0.048 0.000 1.006 237 V N 1.548 121.404 119.914 -0.097 0.000 2.963 237 V HA 0.040 4.160 4.120 0.000 0.000 0.306 237 V C 1.122 177.240 176.094 0.041 0.000 1.077 237 V CA -0.255 62.035 62.300 -0.018 0.000 1.124 237 V CB -0.012 31.805 31.823 -0.009 0.000 0.987 237 V HN 0.382 nan 8.190 nan 0.000 0.487 238 L N 2.620 123.865 121.223 0.037 0.000 2.416 238 L HA 0.669 5.009 4.340 0.000 0.000 0.263 238 L C 0.082 176.983 176.870 0.052 0.000 1.065 238 L CA -0.388 54.479 54.840 0.046 0.000 0.798 238 L CB 1.552 43.632 42.059 0.035 0.000 1.267 238 L HN 0.963 nan 8.230 nan 0.000 0.467 239 K N -0.167 120.263 120.400 0.050 0.000 2.007 239 K HA 0.489 4.809 4.320 0.000 0.000 0.251 239 K C -1.076 175.550 176.600 0.043 0.000 0.799 239 K CA -0.763 55.553 56.287 0.048 0.000 0.656 239 K CB 0.805 33.335 32.500 0.051 0.000 1.646 239 K HN 0.228 nan 8.250 nan 0.000 0.479 240 K N 0.877 121.302 120.400 0.042 0.000 2.259 240 K HA 0.354 4.674 4.320 0.000 0.000 0.252 240 K C -1.034 175.594 176.600 0.045 0.000 0.936 240 K CA -0.834 55.480 56.287 0.044 0.000 0.810 240 K CB 0.954 33.481 32.500 0.045 0.000 1.143 240 K HN 0.526 nan 8.250 nan 0.000 0.427 241 K N 1.422 121.853 120.400 0.052 0.000 2.436 241 K HA 0.185 4.505 4.320 0.000 0.000 0.275 241 K C -0.235 176.407 176.600 0.070 0.000 0.999 241 K CA -0.263 56.059 56.287 0.059 0.000 0.980 241 K CB 0.375 32.917 32.500 0.069 0.000 0.919 241 K HN 0.543 nan 8.250 nan 0.000 0.484 242 A N 1.623 124.478 122.820 0.059 0.000 2.445 242 A HA 0.540 4.860 4.320 0.000 0.000 0.242 242 A C -0.159 177.538 177.584 0.190 0.000 1.075 242 A CA 0.096 52.176 52.037 0.073 0.000 0.777 242 A CB -0.041 18.919 19.000 -0.066 0.000 1.013 242 A HN 0.899 nan 8.150 nan 0.000 0.493 243 A N 1.287 124.289 122.820 0.304 0.000 2.486 243 A HA 0.618 4.938 4.320 0.000 0.000 0.300 243 A C -0.896 176.972 177.584 0.472 0.000 1.048 243 A CA -0.481 51.768 52.037 0.354 0.000 0.696 243 A CB 0.773 19.901 19.000 0.214 0.000 1.278 243 A HN 1.238 nan 8.150 nan 0.000 0.405 244 F N 2.067 122.171 119.950 0.257 0.000 2.410 244 F HA 0.630 5.157 4.527 -0.000 0.000 0.348 244 F C -0.547 175.262 175.800 0.015 0.000 1.106 244 F CA -0.516 57.503 58.000 0.031 0.000 1.163 244 F CB 1.066 40.074 39.000 0.013 0.000 1.129 244 F HN 0.471 nan 8.300 nan 0.000 0.516 245 L N 6.376 127.213 121.223 -0.643 0.000 2.372 245 L HA 0.560 4.900 4.340 0.000 0.000 0.274 245 L C -0.127 176.376 176.870 -0.611 0.000 0.988 245 L CA -0.328 54.279 54.840 -0.388 0.000 0.833 245 L CB 1.370 43.298 42.059 -0.218 0.000 1.236 245 L HN 0.704 nan 8.230 nan 0.000 0.410 246 G N 3.457 112.113 108.800 -0.240 0.000 2.248 246 G HA2 0.437 4.397 3.960 0.000 0.000 0.260 246 G HA3 0.437 4.397 3.960 0.000 0.000 0.260 246 G C -0.167 174.628 174.900 -0.175 0.000 1.214 246 G CA 0.724 45.800 45.100 -0.040 0.000 0.979 246 G HN 0.999 nan 8.290 nan 0.000 0.454 247 S N 1.211 116.817 115.700 -0.156 0.000 2.694 247 S HA 0.759 5.229 4.470 0.000 0.000 0.273 247 S C -0.971 173.599 174.600 -0.050 0.000 1.180 247 S CA -0.677 57.378 58.200 -0.242 0.000 0.864 247 S CB 1.865 64.934 63.200 -0.219 0.000 1.198 247 S HN 1.063 nan 8.310 nan 0.000 0.499 248 E N -1.020 119.143 120.200 -0.060 0.000 2.412 248 E HA 0.726 5.076 4.350 0.000 0.000 0.279 248 E C -1.927 174.679 176.600 0.009 0.000 0.984 248 E CA -1.223 55.199 56.400 0.038 0.000 0.788 248 E CB 2.043 31.819 29.700 0.127 0.000 1.277 248 E HN 0.920 nan 8.360 nan 0.000 0.455 249 V N 1.464 121.395 119.914 0.028 0.000 2.569 249 V HA 0.539 4.659 4.120 0.000 0.000 0.301 249 V C -1.598 174.493 176.094 -0.006 0.000 1.044 249 V CA -0.491 61.816 62.300 0.012 0.000 0.874 249 V CB 1.503 33.351 31.823 0.041 0.000 1.002 249 V HN 0.708 nan 8.190 nan 0.000 0.424 250 R N 6.509 126.998 120.500 -0.017 0.000 2.288 250 R HA 0.546 4.886 4.340 0.000 0.000 0.326 250 R C -0.763 175.508 176.300 -0.050 0.000 0.959 250 R CA -0.498 55.589 56.100 -0.022 0.000 0.834 250 R CB 1.567 31.865 30.300 -0.003 0.000 1.157 250 R HN 0.693 nan 8.270 nan 0.000 0.470 251 L N 3.184 124.361 121.223 -0.078 0.000 2.923 251 L HA 0.304 4.644 4.340 0.000 0.000 0.231 251 L C 0.739 177.577 176.870 -0.053 0.000 1.300 251 L CA -0.294 54.487 54.840 -0.099 0.000 1.184 251 L CB -0.201 41.743 42.059 -0.192 0.000 1.511 251 L HN 0.325 nan 8.230 nan 0.000 0.448 252 R N 1.657 122.139 120.500 -0.031 0.000 2.583 252 R HA 0.002 4.342 4.340 0.000 0.000 0.274 252 R C -0.678 175.612 176.300 -0.017 0.000 0.998 252 R CA 0.711 56.801 56.100 -0.016 0.000 1.081 252 R CB 0.419 30.711 30.300 -0.013 0.000 0.940 252 R HN 0.265 nan 8.270 nan 0.000 0.413 253 D N 2.745 123.140 120.400 -0.009 0.000 2.319 253 D HA 0.084 4.724 4.640 0.000 0.000 0.237 253 D C -0.620 175.680 176.300 0.000 0.000 1.353 253 D CA -0.467 53.527 54.000 -0.009 0.000 0.992 253 D CB 0.906 41.692 40.800 -0.024 0.000 1.368 253 D HN 0.402 nan 8.370 nan 0.000 0.564 254 D N 0.979 121.379 120.400 -0.001 0.000 2.371 254 D HA -0.079 4.561 4.640 0.000 0.000 0.221 254 D C 1.934 178.237 176.300 0.005 0.000 0.986 254 D CA 0.948 54.948 54.000 -0.000 0.000 0.899 254 D CB 0.203 41.001 40.800 -0.003 0.000 0.902 254 D HN 0.541 nan 8.370 nan 0.000 0.530 255 T N -2.127 112.432 114.554 0.008 0.000 3.067 255 T HA 0.074 4.424 4.350 0.000 0.000 0.261 255 T C 1.118 175.834 174.700 0.027 0.000 1.110 255 T CA -0.098 62.010 62.100 0.014 0.000 1.113 255 T CB -0.015 68.861 68.868 0.014 0.000 0.917 255 T HN 0.009 nan 8.240 nan 0.000 0.499 256 L N 2.797 124.039 121.223 0.031 0.000 2.397 256 L HA 0.279 4.619 4.340 0.000 0.000 0.271 256 L C -0.981 175.930 176.870 0.068 0.000 1.148 256 L CA -2.005 52.879 54.840 0.074 0.000 0.825 256 L CB 0.828 42.949 42.059 0.102 0.000 1.117 256 L HN -0.007 nan 8.230 nan 0.000 0.456 257 P HA -0.006 nan 4.420 nan 0.000 0.237 257 P C -0.178 177.060 177.300 -0.104 0.000 1.178 257 P CA 0.984 64.091 63.100 0.012 0.000 0.766 257 P CB 0.492 32.219 31.700 0.046 0.000 0.876 258 K N -0.941 119.306 120.400 -0.256 0.000 2.318 258 K HA 0.742 5.062 4.320 0.000 0.000 0.265 258 K C -1.109 175.129 176.600 -0.604 0.000 1.055 258 K CA -1.012 54.919 56.287 -0.593 0.000 0.896 258 K CB 1.956 33.774 32.500 -1.135 0.000 1.479 258 K HN -0.258 nan 8.250 nan 0.000 0.449 259 A N 0.928 123.373 122.820 -0.626 0.000 2.343 259 A HA 0.616 4.936 4.320 0.000 0.000 0.308 259 A C -1.717 175.648 177.584 -0.364 0.000 1.092 259 A CA -0.621 51.243 52.037 -0.290 0.000 0.751 259 A CB 0.750 19.661 19.000 -0.148 0.000 1.203 259 A HN 0.537 nan 8.150 nan 0.000 0.452 260 W N 3.031 124.308 121.300 -0.038 0.000 2.471 260 W HA 0.549 5.209 4.660 0.000 0.000 0.318 260 W C -0.701 175.794 176.519 -0.040 0.000 1.034 260 W CA -0.456 56.876 57.345 -0.021 0.000 1.224 260 W CB 1.834 31.295 29.460 0.002 0.000 1.335 260 W HN 0.744 nan 8.180 nan 0.000 0.452 261 I N 0.558 121.192 120.570 0.107 0.000 2.934 261 I HA 0.771 4.941 4.170 0.000 0.000 0.306 261 I C -0.803 175.274 176.117 -0.068 0.000 1.110 261 I CA -0.475 60.834 61.300 0.015 0.000 1.019 261 I CB 2.443 40.416 38.000 -0.044 0.000 1.227 261 I HN 0.016 nan 8.210 nan 0.000 0.434 262 S N 5.293 120.979 115.700 -0.024 0.000 2.547 262 S HA 0.775 5.245 4.470 0.000 0.000 0.281 262 S C -1.259 173.385 174.600 0.074 0.000 1.118 262 S CA -0.571 57.636 58.200 0.012 0.000 0.947 262 S CB 1.588 64.875 63.200 0.144 0.000 1.053 262 S HN 0.786 nan 8.310 nan 0.000 0.482 263 L N 2.540 123.847 121.223 0.140 0.000 2.455 263 L HA 0.943 5.283 4.340 0.000 0.000 0.264 263 L C -1.096 176.025 176.870 0.418 0.000 0.968 263 L CA -0.246 54.757 54.840 0.272 0.000 0.827 263 L CB 1.594 43.824 42.059 0.285 0.000 1.317 263 L HN 0.870 nan 8.230 nan 0.000 0.407 264 A N 3.226 126.292 122.820 0.410 0.000 2.610 264 A HA 0.772 5.092 4.320 0.000 0.000 0.291 264 A C -1.418 176.400 177.584 0.391 0.000 1.086 264 A CA -0.166 52.127 52.037 0.426 0.000 0.677 264 A CB 1.675 20.937 19.000 0.437 0.000 1.278 264 A HN 0.892 nan 8.150 nan 0.000 0.414 265 V N -1.591 118.481 119.914 0.264 0.000 3.177 265 V HA 0.754 4.874 4.120 0.000 0.000 0.319 265 V C 0.190 176.051 176.094 -0.387 0.000 1.125 265 V CA -0.706 61.552 62.300 -0.071 0.000 1.029 265 V CB 1.444 33.236 31.823 -0.052 0.000 1.119 265 V HN 1.050 nan 8.190 nan 0.000 0.452 266 E N 0.910 120.508 120.200 -1.004 0.000 2.328 266 E HA 0.391 4.741 4.350 0.000 0.000 0.265 266 E C 0.559 177.089 176.600 -0.116 0.000 1.057 266 E CA 0.461 56.453 56.400 -0.681 0.000 0.916 266 E CB 0.471 29.782 29.700 -0.649 0.000 0.993 266 E HN 1.025 nan 8.360 nan 0.000 0.446 267 G N 3.983 112.875 108.800 0.154 0.000 2.666 267 G HA2 0.126 4.086 3.960 0.000 0.000 0.207 267 G HA3 0.126 4.086 3.960 0.000 0.000 0.207 267 G C -0.443 174.627 174.900 0.284 0.000 1.481 267 G CA -0.423 44.860 45.100 0.306 0.000 1.071 267 G HN 0.566 nan 8.290 nan 0.000 0.572 268 E N 1.089 121.472 120.200 0.305 0.000 2.183 268 E HA 0.358 4.708 4.350 0.000 0.000 0.271 268 E C -2.313 174.432 176.600 0.242 0.000 0.919 268 E CA -1.695 54.862 56.400 0.261 0.000 0.781 268 E CB 2.290 32.134 29.700 0.241 0.000 1.140 268 E HN 0.213 nan 8.360 nan 0.000 0.402 269 P HA 0.086 nan 4.420 nan 0.000 0.278 269 P C 0.128 177.553 177.300 0.209 0.000 1.258 269 P CA -0.535 62.692 63.100 0.211 0.000 0.811 269 P CB 0.796 32.604 31.700 0.181 0.000 1.063 270 V N -1.911 118.098 119.914 0.158 0.000 2.740 270 V HA 0.198 4.318 4.120 0.000 0.000 0.303 270 V C 0.715 176.800 176.094 -0.016 0.000 1.054 270 V CA -0.010 62.309 62.300 0.031 0.000 1.106 270 V CB -0.886 30.920 31.823 -0.029 0.000 0.957 270 V HN 0.810 nan 8.190 nan 0.000 0.486 271 N N 0.607 119.230 118.700 -0.129 0.000 2.862 271 N HA -0.177 4.563 4.740 0.000 0.000 0.248 271 N C -0.219 175.310 175.510 0.032 0.000 1.116 271 N CA 1.115 54.132 53.050 -0.054 0.000 0.727 271 N CB -1.330 37.145 38.487 -0.020 0.000 1.083 271 N HN 1.310 nan 8.380 nan 0.000 0.555 272 S N -0.741 115.006 115.700 0.079 0.000 2.501 272 S HA 0.667 5.137 4.470 0.000 0.000 0.301 272 S C -1.501 173.187 174.600 0.146 0.000 1.096 272 S CA -1.495 56.783 58.200 0.131 0.000 1.063 272 S CB 1.455 64.763 63.200 0.180 0.000 1.042 272 S HN -0.007 nan 8.310 nan 0.000 0.494 273 P HA -0.016 nan 4.420 nan 0.000 0.218 273 P C 0.027 177.420 177.300 0.155 0.000 1.148 273 P CA 1.237 64.419 63.100 0.136 0.000 0.822 273 P CB -0.042 31.726 31.700 0.112 0.000 0.784 274 N N -2.472 116.319 118.700 0.151 0.000 2.276 274 N HA 0.011 4.751 4.740 0.000 0.000 0.212 274 N C 1.066 176.576 175.510 -0.001 0.000 1.127 274 N CA -0.301 52.800 53.050 0.085 0.000 0.834 274 N CB -0.508 38.090 38.487 0.185 0.000 1.014 274 N HN 0.116 nan 8.380 nan 0.000 0.491 275 Y N 0.407 120.665 120.300 -0.071 0.000 2.151 275 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 275 Y C 1.119 176.802 175.900 -0.361 0.000 1.166 275 Y CA 1.783 59.749 58.100 -0.224 0.000 1.163 275 Y CB -0.142 38.114 38.460 -0.340 0.000 0.974 275 Y HN 0.080 nan 8.280 nan 0.000 0.511 276 F N -1.772 118.171 119.950 -0.012 0.000 2.270 276 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 276 F C 2.250 177.896 175.800 -0.258 0.000 1.087 276 F CA 0.936 58.864 58.000 -0.121 0.000 1.365 276 F CB -0.546 38.458 39.000 0.008 0.000 1.056 276 F HN -0.179 nan 8.300 nan 0.000 0.506 277 V N 0.157 119.981 119.914 -0.151 0.000 2.392 277 V HA -0.325 3.795 4.120 0.000 0.000 0.249 277 V C 2.542 178.165 176.094 -0.784 0.000 1.059 277 V CA 1.843 63.914 62.300 -0.381 0.000 1.051 277 V CB -1.331 30.259 31.823 -0.388 0.000 0.658 277 V HN 0.358 nan 8.190 nan 0.000 0.455 278 A N -0.352 121.885 122.820 -0.970 0.000 1.873 278 A HA -0.228 4.092 4.320 0.000 0.000 0.215 278 A C 2.309 179.674 177.584 -0.366 0.000 1.186 278 A CA 2.004 53.391 52.037 -1.083 0.000 0.616 278 A CB -0.452 18.250 19.000 -0.496 0.000 0.823 278 A HN 0.490 nan 8.150 nan 0.000 0.442 279 K N -0.740 119.471 120.400 -0.314 0.000 2.148 279 K HA 0.007 4.327 4.320 0.000 0.000 0.204 279 K C 1.892 178.427 176.600 -0.109 0.000 1.050 279 K CA 1.079 57.256 56.287 -0.183 0.000 0.942 279 K CB -0.242 32.093 32.500 -0.275 0.000 0.724 279 K HN 0.532 nan 8.250 nan 0.000 0.446 280 L N -0.018 121.113 121.223 -0.152 0.000 2.044 280 L HA -0.103 4.237 4.340 0.000 0.000 0.205 280 L C 2.202 178.990 176.870 -0.138 0.000 1.075 280 L CA 1.363 56.123 54.840 -0.133 0.000 0.747 280 L CB -0.328 41.645 42.059 -0.143 0.000 0.903 280 L HN 0.136 nan 8.230 nan 0.000 0.435 281 A N -0.018 122.699 122.820 -0.172 0.000 1.948 281 A HA -0.226 4.094 4.320 0.000 0.000 0.220 281 A C 2.368 180.072 177.584 0.200 0.000 1.177 281 A CA 1.850 53.853 52.037 -0.057 0.000 0.636 281 A CB -0.947 17.919 19.000 -0.224 0.000 0.815 281 A HN 0.600 nan 8.150 nan 0.000 0.449 282 A N -1.501 121.487 122.820 0.280 0.000 2.014 282 A HA -0.051 4.269 4.320 0.000 0.000 0.218 282 A C 2.068 179.635 177.584 -0.028 0.000 1.163 282 A CA 1.776 53.863 52.037 0.084 0.000 0.652 282 A CB -0.321 18.601 19.000 -0.130 0.000 0.808 282 A HN 0.509 nan 8.150 nan 0.000 0.449 283 Q N 0.143 119.907 119.800 -0.060 0.000 2.230 283 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 283 Q C 1.649 177.556 176.000 -0.155 0.000 0.963 283 Q CA 1.205 56.964 55.803 -0.075 0.000 0.866 283 Q CB -0.481 28.212 28.738 -0.074 0.000 0.931 283 Q HN 0.702 nan 8.270 nan 0.000 0.452 284 I N -0.447 119.939 120.570 -0.307 0.000 2.208 284 I HA -0.266 3.904 4.170 0.000 0.000 0.245 284 I C 1.102 176.890 176.117 -0.549 0.000 1.097 284 I CA 1.234 62.231 61.300 -0.504 0.000 1.363 284 I CB -0.245 37.282 38.000 -0.789 0.000 1.051 284 I HN 0.190 nan 8.210 nan 0.000 0.413 285 F N 0.464 120.316 119.950 -0.164 0.000 2.619 285 F HA 0.299 4.826 4.527 0.000 0.000 0.293 285 F C 1.895 177.671 175.800 -0.041 0.000 1.119 285 F CA 0.355 58.189 58.000 -0.278 0.000 1.445 285 F CB -1.236 37.224 39.000 -0.900 0.000 1.119 285 F HN 0.133 nan 8.300 nan 0.000 0.573 286 G N 0.728 109.582 108.800 0.091 0.000 2.582 286 G HA2 -0.261 3.699 3.960 0.000 0.000 0.300 286 G HA3 -0.261 3.699 3.960 0.000 0.000 0.300 286 G C 0.141 175.298 174.900 0.428 0.000 1.300 286 G CA 0.298 45.527 45.100 0.215 0.000 0.959 286 G HN 0.746 nan 8.290 nan 0.000 0.548 287 S N -1.486 114.363 115.700 0.249 0.000 2.638 287 S HA 0.767 5.237 4.470 0.000 0.000 0.302 287 S C -0.886 173.638 174.600 -0.128 0.000 1.096 287 S CA 0.127 58.403 58.200 0.127 0.000 0.953 287 S CB 2.582 65.860 63.200 0.129 0.000 1.107 287 S HN 1.975 nan 8.310 nan 0.000 0.503 288 Y N 0.713 120.641 120.300 -0.620 0.000 2.571 288 Y HA 0.612 5.162 4.550 0.000 0.000 0.341 288 Y C -1.476 174.228 175.900 -0.326 0.000 1.076 288 Y CA -0.676 57.059 58.100 -0.607 0.000 1.029 288 Y CB 1.821 39.562 38.460 -1.199 0.000 1.308 288 Y HN 1.001 nan 8.280 nan 0.000 0.461 289 N N 3.574 121.681 118.700 -0.987 0.000 2.571 289 N HA 0.454 5.194 4.740 0.000 0.000 0.286 289 N C -0.146 174.764 175.510 -1.001 0.000 1.138 289 N CA 0.292 52.916 53.050 -0.711 0.000 0.859 289 N CB 1.640 39.973 38.487 -0.257 0.000 1.414 289 N HN 0.869 nan 8.380 nan 0.000 0.529 290 A N 2.722 124.882 122.820 -1.099 0.000 2.076 290 A HA -0.085 4.235 4.320 0.000 0.000 0.220 290 A C 0.874 178.071 177.584 -0.645 0.000 1.160 290 A CA 1.127 52.688 52.037 -0.793 0.000 0.653 290 A CB -0.565 18.092 19.000 -0.573 0.000 0.801 290 A HN 0.698 nan 8.150 nan 0.000 0.455 291 F N -0.184 119.653 119.950 -0.188 0.000 2.698 291 F HA 0.148 4.675 4.527 0.000 0.000 0.295 291 F C 0.710 176.459 175.800 -0.085 0.000 1.124 291 F CA 0.126 58.068 58.000 -0.097 0.000 1.426 291 F CB 0.320 39.279 39.000 -0.068 0.000 1.120 291 F HN 0.001 nan 8.300 nan 0.000 0.583 292 E N 1.698 121.898 120.200 -0.001 0.000 2.044 292 E HA 0.130 4.480 4.350 0.000 0.000 0.282 292 E C -1.746 174.839 176.600 -0.025 0.000 1.031 292 E CA -1.863 54.531 56.400 -0.009 0.000 0.824 292 E CB 0.969 30.649 29.700 -0.032 0.000 1.076 292 E HN 0.055 nan 8.360 nan 0.000 0.395 293 P HA -0.263 nan 4.420 nan 0.000 0.217 293 P C 1.070 178.378 177.300 0.014 0.000 1.158 293 P CA 2.045 65.150 63.100 0.009 0.000 0.887 293 P CB 0.334 32.043 31.700 0.015 0.000 0.792 294 A N -1.276 121.551 122.820 0.012 0.000 1.969 294 A HA -0.165 4.155 4.320 0.000 0.000 0.218 294 A C 2.479 180.080 177.584 0.028 0.000 1.169 294 A CA 2.006 54.053 52.037 0.018 0.000 0.635 294 A CB -1.531 17.477 19.000 0.014 0.000 0.810 294 A HN 0.191 nan 8.150 nan 0.000 0.445 295 S N -0.504 115.205 115.700 0.014 0.000 2.402 295 S HA -0.120 4.350 4.470 0.000 0.000 0.229 295 S C 1.991 176.682 174.600 0.153 0.000 1.021 295 S CA 1.005 59.227 58.200 0.038 0.000 0.974 295 S CB -0.322 62.827 63.200 -0.086 0.000 0.800 295 S HN 0.642 nan 8.310 nan 0.000 0.484 296 R N 0.363 120.945 120.500 0.136 0.000 2.280 296 R HA 0.119 4.459 4.340 0.000 0.000 0.207 296 R C 1.310 177.677 176.300 0.112 0.000 1.043 296 R CA 0.637 56.858 56.100 0.202 0.000 1.006 296 R CB -0.218 30.159 30.300 0.129 0.000 0.885 296 R HN 0.432 nan 8.270 nan 0.000 0.467 297 L N 0.433 121.703 121.223 0.078 0.000 2.640 297 L HA 0.113 4.453 4.340 0.000 0.000 0.230 297 L C 0.477 177.374 176.870 0.046 0.000 1.123 297 L CA -0.103 54.766 54.840 0.049 0.000 0.900 297 L CB 0.036 42.114 42.059 0.032 0.000 1.146 297 L HN 0.074 nan 8.230 nan 0.000 0.484 298 Q N 0.767 120.606 119.800 0.064 0.000 2.428 298 Q HA 0.074 4.414 4.340 0.000 0.000 0.276 298 Q C 0.966 176.990 176.000 0.041 0.000 1.059 298 Q CA 0.296 56.132 55.803 0.055 0.000 0.923 298 Q CB 0.440 29.225 28.738 0.078 0.000 1.283 298 Q HN 0.276 nan 8.270 nan 0.000 0.447 299 G N 2.567 111.382 108.800 0.025 0.000 3.197 299 G HA2 0.314 4.274 3.960 0.000 0.000 0.257 299 G HA3 0.314 4.274 3.960 0.000 0.000 0.257 299 G C -0.253 174.657 174.900 0.016 0.000 0.835 299 G CA -0.128 44.979 45.100 0.012 0.000 2.001 299 G HN 0.403 nan 8.290 nan 0.000 0.625 300 I N 0.276 120.870 120.570 0.040 0.000 2.410 300 I HA 0.201 4.371 4.170 0.000 0.000 0.286 300 I C 0.987 177.138 176.117 0.057 0.000 1.009 300 I CA -0.754 60.586 61.300 0.067 0.000 1.111 300 I CB 2.177 40.260 38.000 0.138 0.000 1.262 300 I HN 0.156 nan 8.210 nan 0.000 0.443 301 K N 3.282 123.716 120.400 0.056 0.000 2.103 301 K HA -0.185 4.135 4.320 0.000 0.000 0.207 301 K C 1.825 178.420 176.600 -0.008 0.000 1.048 301 K CA 1.227 57.529 56.287 0.025 0.000 0.930 301 K CB -0.007 32.516 32.500 0.038 0.000 0.716 301 K HN 0.479 nan 8.250 nan 0.000 0.444 302 L N 1.598 122.838 121.223 0.029 0.000 2.187 302 L HA -0.154 4.186 4.340 0.000 0.000 0.213 302 L C 1.711 178.520 176.870 -0.101 0.000 1.100 302 L CA 1.481 56.287 54.840 -0.057 0.000 0.765 302 L CB -0.290 41.737 42.059 -0.054 0.000 0.904 302 L HN 0.152 nan 8.230 nan 0.000 0.437 303 L N -0.939 120.252 121.223 -0.052 0.000 2.201 303 L HA -0.169 4.171 4.340 0.000 0.000 0.212 303 L C 2.040 178.838 176.870 -0.120 0.000 1.105 303 L CA 0.884 55.659 54.840 -0.108 0.000 0.775 303 L CB -0.827 41.189 42.059 -0.071 0.000 0.913 303 L HN 0.295 nan 8.230 nan 0.000 0.440 304 D N 0.280 120.611 120.400 -0.115 0.000 2.144 304 D HA -0.143 4.497 4.640 0.000 0.000 0.200 304 D C 1.807 177.989 176.300 -0.197 0.000 0.978 304 D CA 1.231 55.156 54.000 -0.126 0.000 0.833 304 D CB -0.202 40.531 40.800 -0.111 0.000 0.961 304 D HN 0.474 nan 8.370 nan 0.000 0.470 305 N N 0.334 118.843 118.700 -0.318 0.000 2.135 305 N HA -0.073 4.667 4.740 0.000 0.000 0.186 305 N C 1.958 177.274 175.510 -0.323 0.000 1.027 305 N CA 0.769 53.471 53.050 -0.580 0.000 0.849 305 N CB -0.058 37.739 38.487 -1.151 0.000 1.002 305 N HN 0.206 nan 8.380 nan 0.000 0.425 306 I N -0.599 119.862 120.570 -0.180 0.000 2.928 306 I HA -0.056 4.114 4.170 0.000 0.000 0.266 306 I C 1.534 177.654 176.117 0.005 0.000 1.234 306 I CA 1.226 62.513 61.300 -0.023 0.000 1.483 306 I CB -0.200 37.797 38.000 -0.007 0.000 1.097 306 I HN 0.073 nan 8.210 nan 0.000 0.455 307 Q N 0.828 120.600 119.800 -0.046 0.000 2.331 307 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 307 Q C 1.956 177.941 176.000 -0.026 0.000 0.944 307 Q CA 0.945 56.738 55.803 -0.016 0.000 0.892 307 Q CB -0.079 28.644 28.738 -0.025 0.000 0.983 307 Q HN 0.720 nan 8.270 nan 0.000 0.482 308 E N 0.451 120.627 120.200 -0.040 0.000 2.038 308 E HA -0.204 4.146 4.350 0.000 0.000 0.195 308 E C 0.534 176.986 176.600 -0.246 0.000 1.000 308 E CA 1.273 57.596 56.400 -0.128 0.000 0.803 308 E CB 0.106 29.763 29.700 -0.072 0.000 0.750 308 E HN 0.387 nan 8.360 nan 0.000 0.448 309 Y N -0.600 119.714 120.300 0.024 0.000 2.507 309 Y HA 0.196 4.746 4.550 0.000 0.000 0.254 309 Y C -0.114 175.806 175.900 0.033 0.000 1.171 309 Y CA -0.177 57.943 58.100 0.033 0.000 1.238 309 Y CB 0.793 39.283 38.460 0.050 0.000 1.148 309 Y HN 0.000 nan 8.280 nan 0.000 0.525 310 Q N 0.491 120.366 119.800 0.125 0.000 2.453 310 Q HA -0.189 4.151 4.340 0.000 0.000 0.350 310 Q C 0.036 176.111 176.000 0.125 0.000 1.447 310 Q CA 0.093 55.955 55.803 0.098 0.000 0.968 310 Q CB -1.344 27.420 28.738 0.044 0.000 1.175 310 Q HN 0.455 nan 8.270 nan 0.000 0.354 311 L N -0.618 120.695 121.223 0.149 0.000 2.450 311 L HA 0.072 4.412 4.340 0.000 0.000 0.224 311 L C 1.126 178.078 176.870 0.138 0.000 1.149 311 L CA 1.519 56.445 54.840 0.143 0.000 0.816 311 L CB -0.831 41.328 42.059 0.167 0.000 0.932 311 L HN 0.862 nan 8.230 nan 0.000 0.449 312 C N -6.070 113.333 119.300 0.171 0.000 3.303 312 C HA 0.370 4.830 4.460 0.000 0.000 0.340 312 C C 0.923 176.032 174.990 0.199 0.000 1.274 312 C CA -1.053 58.077 59.018 0.187 0.000 1.234 312 C CB 0.850 28.759 27.740 0.281 0.000 1.532 312 C HN 0.061 nan 8.230 nan 0.000 0.483 313 D N 1.254 121.740 120.400 0.143 0.000 2.240 313 D HA 0.151 4.791 4.640 0.000 0.000 0.206 313 D C 0.529 176.886 176.300 0.094 0.000 0.963 313 D CA 1.605 55.675 54.000 0.116 0.000 0.863 313 D CB 0.151 41.082 40.800 0.218 0.000 0.973 313 D HN 0.872 nan 8.370 nan 0.000 0.501 314 N N -0.650 118.161 118.700 0.185 0.000 3.127 314 N HA 0.273 5.013 4.740 0.000 0.000 0.239 314 N C -1.363 174.352 175.510 0.341 0.000 1.407 314 N CA -0.627 52.522 53.050 0.165 0.000 0.891 314 N CB 1.589 40.117 38.487 0.069 0.000 1.447 314 N HN -0.013 nan 8.380 nan 0.000 0.507 315 F N -1.533 118.615 119.950 0.330 0.000 2.713 315 F HA 0.646 5.173 4.527 0.000 0.000 0.311 315 F C -1.989 174.015 175.800 0.340 0.000 1.141 315 F CA -0.912 57.284 58.000 0.327 0.000 0.939 315 F CB 1.547 40.820 39.000 0.455 0.000 1.325 315 F HN 0.654 nan 8.300 nan 0.000 0.453 316 N N 0.197 119.291 118.700 0.656 0.000 2.521 316 N HA 0.207 4.947 4.740 0.000 0.000 0.269 316 N C -2.072 173.680 175.510 0.403 0.000 1.079 316 N CA -0.614 52.749 53.050 0.523 0.000 0.980 316 N CB 1.586 40.277 38.487 0.339 0.000 1.667 316 N HN 0.873 nan 8.380 nan 0.000 0.498 317 H N 1.176 120.402 119.070 0.260 0.000 2.488 317 H HA 0.576 5.132 4.556 -0.000 0.000 0.347 317 H C -0.621 174.598 175.328 -0.180 0.000 1.174 317 H CA 0.004 55.958 56.048 -0.158 0.000 1.307 317 H CB 1.288 30.945 29.762 -0.175 0.000 1.517 317 H HN 0.586 nan 8.280 nan 0.000 0.554 318 F N -1.480 118.381 119.950 -0.147 0.000 2.668 318 F HA 0.370 4.897 4.527 0.000 0.000 0.309 318 F C -0.574 175.051 175.800 -0.291 0.000 1.117 318 F CA -1.204 56.713 58.000 -0.138 0.000 0.951 318 F CB 1.553 40.539 39.000 -0.023 0.000 1.323 318 F HN 0.296 nan 8.300 nan 0.000 0.451 319 S N 2.374 118.154 115.700 0.133 0.000 2.395 319 S HA 0.585 5.055 4.470 0.000 0.000 0.207 319 S C -1.470 173.200 174.600 0.117 0.000 1.454 319 S CA -0.385 57.893 58.200 0.129 0.000 1.211 319 S CB -0.172 63.072 63.200 0.074 0.000 1.093 319 S HN 0.559 nan 8.310 nan 0.000 0.472 320 L N 3.626 124.966 121.223 0.196 0.000 2.360 320 L HA 0.494 4.834 4.340 0.000 0.000 0.276 320 L C 0.346 177.153 176.870 -0.104 0.000 1.121 320 L CA 0.592 55.436 54.840 0.006 0.000 0.845 320 L CB 1.052 43.158 42.059 0.079 0.000 1.143 320 L HN 0.508 nan 8.230 nan 0.000 0.452 321 S N 3.376 118.907 115.700 -0.281 0.000 2.500 321 S HA 0.755 5.225 4.470 0.000 0.000 0.301 321 S C -0.956 173.400 174.600 -0.408 0.000 1.092 321 S CA -0.486 57.618 58.200 -0.161 0.000 1.030 321 S CB 1.274 64.567 63.200 0.157 0.000 1.031 321 S HN 0.359 nan 8.310 nan 0.000 0.483 322 Y N 0.511 120.920 120.300 0.181 0.000 2.790 322 Y HA 0.462 5.012 4.550 -0.000 0.000 0.323 322 Y C 1.530 177.490 175.900 0.100 0.000 1.230 322 Y CA -1.236 56.935 58.100 0.119 0.000 1.121 322 Y CB 0.834 39.324 38.460 0.051 0.000 1.328 322 Y HN 0.541 nan 8.280 nan 0.000 0.514 323 K N 0.162 120.718 120.400 0.261 0.000 1.991 323 K HA -0.189 4.131 4.320 0.000 0.000 0.212 323 K C 0.474 177.155 176.600 0.135 0.000 1.049 323 K CA 2.527 58.908 56.287 0.157 0.000 0.932 323 K CB -0.208 32.366 32.500 0.124 0.000 0.717 323 K HN 0.704 nan 8.250 nan 0.000 0.441 324 D N -0.638 119.835 120.400 0.121 0.000 2.301 324 D HA 0.048 4.688 4.640 0.000 0.000 0.206 324 D C 0.747 177.137 176.300 0.150 0.000 0.979 324 D CA 0.350 54.414 54.000 0.106 0.000 0.874 324 D CB 0.919 41.754 40.800 0.058 0.000 0.968 324 D HN 0.089 nan 8.370 nan 0.000 0.510 325 S N -1.905 113.912 115.700 0.194 0.000 2.873 325 S HA 0.686 5.156 4.470 0.000 0.000 0.303 325 S C -1.027 173.821 174.600 0.412 0.000 1.222 325 S CA -0.107 58.271 58.200 0.297 0.000 0.923 325 S CB 1.476 64.901 63.200 0.375 0.000 1.286 325 S HN 0.219 nan 8.310 nan 0.000 0.571 326 G N -0.043 109.081 108.800 0.541 0.000 2.550 326 G HA2 0.580 4.540 3.960 0.000 0.000 0.293 326 G HA3 0.580 4.540 3.960 0.000 0.000 0.293 326 G C -2.438 172.817 174.900 0.592 0.000 1.402 326 G CA -0.613 44.811 45.100 0.539 0.000 0.784 326 G HN 0.733 nan 8.290 nan 0.000 0.482 327 L N -0.297 121.231 121.223 0.509 0.000 2.410 327 L HA 0.590 4.930 4.340 0.000 0.000 0.270 327 L C -1.535 175.639 176.870 0.507 0.000 0.983 327 L CA -0.522 54.602 54.840 0.474 0.000 0.822 327 L CB 2.776 45.110 42.059 0.458 0.000 1.285 327 L HN 0.678 nan 8.230 nan 0.000 0.409 328 W N 4.058 125.501 121.300 0.238 0.000 2.538 328 W HA 0.694 5.354 4.660 -0.000 0.000 0.322 328 W C 0.013 176.512 176.519 -0.033 0.000 1.028 328 W CA 0.074 57.504 57.345 0.141 0.000 1.228 328 W CB 1.774 31.335 29.460 0.168 0.000 1.356 328 W HN 0.594 nan 8.180 nan 0.000 0.452 329 G N 3.679 112.045 108.800 -0.722 0.000 2.393 329 G HA2 0.443 4.403 3.960 0.000 0.000 0.264 329 G HA3 0.443 4.403 3.960 0.000 0.000 0.264 329 G C -1.668 172.533 174.900 -1.166 0.000 1.221 329 G CA -0.285 44.429 45.100 -0.643 0.000 0.912 329 G HN 0.980 nan 8.290 nan 0.000 0.483 330 F N -0.920 118.562 119.950 -0.780 0.000 2.685 330 F HA 0.883 5.410 4.527 0.000 0.000 0.315 330 F C -0.738 175.012 175.800 -0.083 0.000 1.126 330 F CA -0.978 56.563 58.000 -0.765 0.000 0.950 330 F CB 1.862 40.319 39.000 -0.906 0.000 1.360 330 F HN 0.568 nan 8.300 nan 0.000 0.469 331 S N 0.526 116.106 115.700 -0.200 0.000 2.570 331 S HA 0.762 5.232 4.470 0.000 0.000 0.286 331 S C -1.067 173.410 174.600 -0.206 0.000 1.099 331 S CA -0.688 57.414 58.200 -0.164 0.000 0.913 331 S CB 1.992 65.334 63.200 0.237 0.000 1.085 331 S HN 0.922 nan 8.310 nan 0.000 0.480 332 T N 0.384 114.831 114.554 -0.179 0.000 2.853 332 T HA 0.737 5.087 4.350 0.000 0.000 0.311 332 T C -1.979 172.745 174.700 0.039 0.000 1.307 332 T CA -0.370 61.738 62.100 0.014 0.000 1.019 332 T CB 1.411 70.278 68.868 -0.003 0.000 1.264 332 T HN 0.905 nan 8.240 nan 0.000 0.497 333 A N 1.772 124.617 122.820 0.042 0.000 2.393 333 A HA 0.861 5.181 4.320 0.000 0.000 0.306 333 A C -0.308 177.190 177.584 -0.144 0.000 1.050 333 A CA -0.618 51.310 52.037 -0.182 0.000 0.724 333 A CB 1.980 20.891 19.000 -0.148 0.000 1.248 333 A HN 0.969 nan 8.150 nan 0.000 0.424 334 T N 0.286 114.674 114.554 -0.277 0.000 2.932 334 T HA 0.511 4.861 4.350 0.000 0.000 0.318 334 T C 0.066 174.652 174.700 -0.190 0.000 1.265 334 T CA -0.414 61.599 62.100 -0.144 0.000 1.036 334 T CB 1.334 70.171 68.868 -0.050 0.000 1.209 334 T HN 0.607 nan 8.240 nan 0.000 0.484 335 R N 1.747 122.193 120.500 -0.091 0.000 2.397 335 R HA 0.306 4.646 4.340 0.000 0.000 0.241 335 R C 0.725 177.003 176.300 -0.036 0.000 0.914 335 R CA -0.017 56.038 56.100 -0.076 0.000 1.071 335 R CB 0.203 30.489 30.300 -0.023 0.000 1.116 335 R HN 0.531 nan 8.270 nan 0.000 0.524 336 N N 1.043 119.732 118.700 -0.018 0.000 3.034 336 N HA 0.001 4.741 4.740 0.000 0.000 0.265 336 N C 1.094 176.592 175.510 -0.020 0.000 1.166 336 N CA -0.273 52.779 53.050 0.002 0.000 1.081 336 N CB 0.818 39.325 38.487 0.035 0.000 1.378 336 N HN 0.006 nan 8.380 nan 0.000 0.520 337 V N -0.011 119.883 119.914 -0.033 0.000 3.141 337 V HA -0.063 4.057 4.120 0.000 0.000 0.265 337 V C 1.694 177.766 176.094 -0.037 0.000 1.126 337 V CA 1.653 63.928 62.300 -0.042 0.000 1.141 337 V CB -0.666 31.129 31.823 -0.047 0.000 0.743 337 V HN 0.617 nan 8.190 nan 0.000 0.492 338 T N -3.572 110.963 114.554 -0.032 0.000 3.069 338 T HA 0.372 4.722 4.350 0.000 0.000 0.252 338 T C 1.004 175.672 174.700 -0.054 0.000 1.053 338 T CA 0.289 62.364 62.100 -0.040 0.000 0.964 338 T CB -0.020 68.827 68.868 -0.035 0.000 1.005 338 T HN 0.471 nan 8.240 nan 0.000 0.532 339 M N 0.081 119.654 119.600 -0.046 0.000 2.511 339 M HA 0.465 4.945 4.480 0.000 0.000 0.387 339 M C 0.874 177.146 176.300 -0.047 0.000 1.112 339 M CA -0.119 55.146 55.300 -0.058 0.000 0.921 339 M CB 0.316 32.890 32.600 -0.044 0.000 1.501 339 M HN 0.106 nan 8.290 nan 0.000 0.538 340 I N 1.672 122.216 120.570 -0.044 0.000 2.335 340 I HA -0.325 3.845 4.170 0.000 0.000 0.251 340 I C 2.231 178.315 176.117 -0.055 0.000 1.129 340 I CA 1.527 62.805 61.300 -0.036 0.000 1.402 340 I CB -0.417 37.559 38.000 -0.039 0.000 1.069 340 I HN 0.473 nan 8.210 nan 0.000 0.424 341 D N 0.524 120.873 120.400 -0.085 0.000 2.178 341 D HA -0.226 4.414 4.640 0.000 0.000 0.201 341 D C 1.355 177.561 176.300 -0.156 0.000 0.980 341 D CA 1.231 55.160 54.000 -0.119 0.000 0.842 341 D CB -0.506 40.210 40.800 -0.140 0.000 0.948 341 D HN 0.362 nan 8.370 nan 0.000 0.472 342 D N 0.734 121.033 120.400 -0.169 0.000 2.194 342 D HA -0.033 4.607 4.640 0.000 0.000 0.204 342 D C 2.286 178.500 176.300 -0.143 0.000 0.964 342 D CA 0.034 53.875 54.000 -0.265 0.000 0.846 342 D CB 0.016 40.696 40.800 -0.201 0.000 0.962 342 D HN 0.237 nan 8.370 nan 0.000 0.490 343 L N 0.932 122.144 121.223 -0.019 0.000 1.994 343 L HA -0.179 4.161 4.340 0.000 0.000 0.208 343 L C 2.183 179.031 176.870 -0.036 0.000 1.071 343 L CA 1.077 55.943 54.840 0.043 0.000 0.745 343 L CB -0.110 41.990 42.059 0.069 0.000 0.892 343 L HN -0.043 nan 8.230 nan 0.000 0.431 344 I N -0.527 120.008 120.570 -0.057 0.000 2.226 344 I HA -0.308 3.862 4.170 0.000 0.000 0.245 344 I C 2.483 178.454 176.117 -0.244 0.000 1.100 344 I CA 1.559 62.786 61.300 -0.121 0.000 1.374 344 I CB -1.819 36.131 38.000 -0.085 0.000 1.057 344 I HN 0.448 nan 8.210 nan 0.000 0.413 345 H N 1.067 119.947 119.070 -0.317 0.000 2.321 345 H HA -0.168 4.388 4.556 0.000 0.000 0.300 345 H C 2.048 177.175 175.328 -0.336 0.000 1.087 345 H CA 1.895 57.717 56.048 -0.377 0.000 1.319 345 H CB -0.280 29.197 29.762 -0.476 0.000 1.379 345 H HN 0.091 nan 8.280 nan 0.000 0.501 346 F N 0.303 120.042 119.950 -0.353 0.000 2.186 346 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 346 F C 2.734 178.236 175.800 -0.496 0.000 1.090 346 F CA 1.592 59.355 58.000 -0.395 0.000 1.307 346 F CB -1.027 37.846 39.000 -0.211 0.000 1.019 346 F HN 0.191 nan 8.300 nan 0.000 0.489 347 T N 0.274 114.580 114.554 -0.413 0.000 2.708 347 T HA -0.153 4.197 4.350 0.000 0.000 0.266 347 T C 2.020 176.029 174.700 -1.152 0.000 1.037 347 T CA 1.128 62.731 62.100 -0.829 0.000 1.146 347 T CB -0.469 67.722 68.868 -1.129 0.000 0.865 347 T HN -0.002 nan 8.240 nan 0.000 0.435 348 L N 0.656 121.294 121.223 -0.975 0.000 2.217 348 L HA 0.068 4.408 4.340 0.000 0.000 0.211 348 L C 2.362 178.940 176.870 -0.486 0.000 1.107 348 L CA 1.379 55.702 54.840 -0.862 0.000 0.783 348 L CB -0.465 41.226 42.059 -0.612 0.000 0.919 348 L HN 0.006 nan 8.230 nan 0.000 0.442 349 K N -0.626 119.510 120.400 -0.440 0.000 2.097 349 K HA -0.079 4.241 4.320 0.000 0.000 0.205 349 K C 2.069 178.593 176.600 -0.125 0.000 1.050 349 K CA 0.806 56.936 56.287 -0.262 0.000 0.938 349 K CB -0.226 32.105 32.500 -0.282 0.000 0.718 349 K HN 0.311 nan 8.250 nan 0.000 0.442 350 Q N -0.440 119.249 119.800 -0.185 0.000 2.050 350 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 350 Q C 2.001 178.064 176.000 0.105 0.000 0.980 350 Q CA 1.226 57.000 55.803 -0.048 0.000 0.840 350 Q CB -0.352 28.289 28.738 -0.163 0.000 0.898 350 Q HN 0.384 nan 8.270 nan 0.000 0.424 351 W N 1.375 122.482 121.300 -0.320 0.000 2.392 351 W HA -0.084 4.576 4.660 0.000 0.000 0.279 351 W C 1.732 178.284 176.519 0.056 0.000 1.225 351 W CA 0.431 57.701 57.345 -0.124 0.000 1.233 351 W CB -1.268 28.114 29.460 -0.129 0.000 1.122 351 W HN 0.362 nan 8.180 nan 0.000 0.561 352 N N 0.006 118.850 118.700 0.241 0.000 2.223 352 N HA -0.155 4.585 4.740 0.000 0.000 0.185 352 N C 1.775 177.483 175.510 0.331 0.000 1.016 352 N CA 1.125 54.348 53.050 0.290 0.000 0.863 352 N CB -0.302 38.294 38.487 0.182 0.000 0.983 352 N HN 0.136 nan 8.380 nan 0.000 0.429 353 R N 0.902 121.556 120.500 0.256 0.000 2.127 353 R HA -0.081 4.259 4.340 0.000 0.000 0.238 353 R C 2.017 178.433 176.300 0.193 0.000 1.134 353 R CA 0.811 57.038 56.100 0.212 0.000 0.975 353 R CB -0.427 29.995 30.300 0.204 0.000 0.865 353 R HN 0.303 nan 8.270 nan 0.000 0.447 354 L N 0.089 121.464 121.223 0.252 0.000 2.187 354 L HA -0.187 4.153 4.340 0.000 0.000 0.213 354 L C 1.869 178.801 176.870 0.104 0.000 1.100 354 L CA 1.324 56.274 54.840 0.185 0.000 0.765 354 L CB -0.565 41.628 42.059 0.224 0.000 0.904 354 L HN 0.263 nan 8.230 nan 0.000 0.437 355 T N -0.451 114.160 114.554 0.096 0.000 3.035 355 T HA 0.053 4.403 4.350 0.000 0.000 0.259 355 T C 1.712 176.342 174.700 -0.118 0.000 1.078 355 T CA 1.002 63.079 62.100 -0.038 0.000 1.132 355 T CB 0.232 69.038 68.868 -0.105 0.000 0.900 355 T HN 0.473 nan 8.240 nan 0.000 0.480 356 I N -1.283 119.256 120.570 -0.053 0.000 4.124 356 I HA 0.359 4.529 4.170 0.000 0.000 0.311 356 I C 1.334 177.443 176.117 -0.014 0.000 1.259 356 I CA 0.037 61.295 61.300 -0.071 0.000 1.315 356 I CB 0.550 38.505 38.000 -0.074 0.000 1.223 356 I HN 0.111 nan 8.210 nan 0.000 0.441 357 S N 0.612 116.329 115.700 0.028 0.000 3.082 357 S HA 0.281 4.751 4.470 0.000 0.000 0.253 357 S C 0.037 174.657 174.600 0.034 0.000 0.961 357 S CA -0.266 57.951 58.200 0.028 0.000 1.129 357 S CB -0.327 62.895 63.200 0.038 0.000 1.083 357 S HN 0.169 nan 8.310 nan 0.000 0.605 358 V N 4.212 124.150 119.914 0.039 0.000 2.673 358 V HA 0.426 4.546 4.120 0.000 0.000 0.303 358 V C 0.648 176.742 176.094 0.001 0.000 1.046 358 V CA 1.035 63.350 62.300 0.026 0.000 1.126 358 V CB 0.805 32.640 31.823 0.020 0.000 0.934 358 V HN 0.739 nan 8.190 nan 0.000 0.487 359 T N 2.514 117.063 114.554 -0.009 0.000 2.918 359 T HA 0.305 4.655 4.350 0.000 0.000 0.283 359 T C 0.843 175.525 174.700 -0.029 0.000 1.001 359 T CA -0.379 61.711 62.100 -0.016 0.000 1.041 359 T CB 1.216 70.076 68.868 -0.014 0.000 1.028 359 T HN 0.696 nan 8.240 nan 0.000 0.511 360 D N 0.897 121.281 120.400 -0.028 0.000 2.104 360 D HA -0.159 4.481 4.640 0.000 0.000 0.194 360 D C 2.208 178.483 176.300 -0.040 0.000 0.994 360 D CA 2.181 56.161 54.000 -0.033 0.000 0.830 360 D CB -0.599 40.184 40.800 -0.028 0.000 0.959 360 D HN 0.840 nan 8.370 nan 0.000 0.452 361 T N -0.254 114.278 114.554 -0.036 0.000 2.881 361 T HA -0.137 4.213 4.350 0.000 0.000 0.270 361 T C 1.705 176.374 174.700 -0.051 0.000 1.068 361 T CA 1.255 63.331 62.100 -0.039 0.000 1.131 361 T CB 0.002 68.852 68.868 -0.030 0.000 0.871 361 T HN 0.142 nan 8.240 nan 0.000 0.479 362 E N 0.039 120.205 120.200 -0.056 0.000 2.072 362 E HA -0.040 4.310 4.350 0.000 0.000 0.191 362 E C 2.401 178.939 176.600 -0.102 0.000 0.985 362 E CA 1.160 57.511 56.400 -0.081 0.000 0.801 362 E CB -0.115 29.532 29.700 -0.088 0.000 0.750 362 E HN 0.361 nan 8.360 nan 0.000 0.452 363 V N 1.840 121.700 119.914 -0.090 0.000 2.295 363 V HA -0.235 3.885 4.120 0.000 0.000 0.246 363 V C 2.182 178.220 176.094 -0.092 0.000 1.049 363 V CA 1.677 63.919 62.300 -0.095 0.000 1.024 363 V CB -0.406 31.372 31.823 -0.076 0.000 0.648 363 V HN 0.211 nan 8.190 nan 0.000 0.447 364 E N -0.017 120.137 120.200 -0.077 0.000 2.110 364 E HA -0.223 4.127 4.350 0.000 0.000 0.193 364 E C 2.316 178.868 176.600 -0.080 0.000 0.988 364 E CA 1.087 57.442 56.400 -0.075 0.000 0.804 364 E CB -0.364 29.301 29.700 -0.059 0.000 0.745 364 E HN 0.500 nan 8.360 nan 0.000 0.458 365 R N 0.493 120.947 120.500 -0.076 0.000 2.092 365 R HA -0.070 4.270 4.340 0.000 0.000 0.231 365 R C 2.167 178.415 176.300 -0.087 0.000 1.119 365 R CA 1.204 57.261 56.100 -0.072 0.000 0.970 365 R CB -0.086 30.177 30.300 -0.063 0.000 0.864 365 R HN 0.122 nan 8.270 nan 0.000 0.440 366 A N 1.236 123.993 122.820 -0.105 0.000 1.898 366 A HA -0.158 4.162 4.320 0.000 0.000 0.216 366 A C 1.981 179.493 177.584 -0.121 0.000 1.181 366 A CA 1.416 53.383 52.037 -0.117 0.000 0.620 366 A CB -0.289 18.626 19.000 -0.141 0.000 0.819 366 A HN 0.299 nan 8.150 nan 0.000 0.442 367 K N 0.018 120.341 120.400 -0.128 0.000 2.020 367 K HA -0.133 4.187 4.320 0.000 0.000 0.212 367 K C 2.401 178.887 176.600 -0.191 0.000 1.050 367 K CA 1.782 57.973 56.287 -0.159 0.000 0.929 367 K CB -0.289 32.122 32.500 -0.147 0.000 0.714 367 K HN 0.446 nan 8.250 nan 0.000 0.443 368 S N 1.391 117.000 115.700 -0.151 0.000 2.370 368 S HA -0.119 4.351 4.470 0.000 0.000 0.226 368 S C 1.942 176.461 174.600 -0.135 0.000 1.033 368 S CA 1.191 59.304 58.200 -0.145 0.000 1.011 368 S CB -0.245 62.897 63.200 -0.095 0.000 0.852 368 S HN 0.197 nan 8.310 nan 0.000 0.457 369 L N 0.769 121.930 121.223 -0.104 0.000 2.217 369 L HA 0.069 4.409 4.340 0.000 0.000 0.211 369 L C 2.300 179.121 176.870 -0.081 0.000 1.107 369 L CA 0.584 55.379 54.840 -0.074 0.000 0.783 369 L CB -0.344 41.686 42.059 -0.049 0.000 0.919 369 L HN 0.292 nan 8.230 nan 0.000 0.442 370 L N -0.059 121.095 121.223 -0.115 0.000 2.093 370 L HA -0.202 4.138 4.340 0.000 0.000 0.208 370 L C 2.563 179.338 176.870 -0.158 0.000 1.085 370 L CA 1.447 56.224 54.840 -0.106 0.000 0.755 370 L CB -0.095 41.898 42.059 -0.108 0.000 0.904 370 L HN 0.261 nan 8.230 nan 0.000 0.435 371 K N -0.409 119.802 120.400 -0.315 0.000 2.026 371 K HA -0.233 4.087 4.320 0.000 0.000 0.208 371 K C 1.931 178.434 176.600 -0.163 0.000 1.048 371 K CA 1.344 57.297 56.287 -0.557 0.000 0.929 371 K CB -0.280 31.654 32.500 -0.942 0.000 0.713 371 K HN 0.135 nan 8.250 nan 0.000 0.439 372 L N 2.015 123.178 121.223 -0.099 0.000 2.042 372 L HA -0.257 4.083 4.340 0.000 0.000 0.210 372 L C 2.465 179.356 176.870 0.035 0.000 1.076 372 L CA 1.807 56.646 54.840 -0.001 0.000 0.749 372 L CB -0.464 41.589 42.059 -0.011 0.000 0.893 372 L HN 0.243 nan 8.230 nan 0.000 0.432 373 Q N -1.736 118.075 119.800 0.019 0.000 2.137 373 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 373 Q C 2.091 178.138 176.000 0.078 0.000 0.960 373 Q CA 1.507 57.340 55.803 0.050 0.000 0.847 373 Q CB -0.733 28.031 28.738 0.044 0.000 0.915 373 Q HN 0.403 nan 8.270 nan 0.000 0.448 374 L N 1.162 122.419 121.223 0.058 0.000 2.141 374 L HA 0.079 4.419 4.340 0.000 0.000 0.209 374 L C 2.180 179.097 176.870 0.078 0.000 1.094 374 L CA 2.033 56.900 54.840 0.045 0.000 0.763 374 L CB -0.868 41.200 42.059 0.015 0.000 0.908 374 L HN 0.458 nan 8.230 nan 0.000 0.437 375 G N -1.815 107.080 108.800 0.159 0.000 2.404 375 G HA2 -0.241 3.719 3.960 0.000 0.000 0.214 375 G HA3 -0.241 3.719 3.960 0.000 0.000 0.214 375 G C 1.411 176.402 174.900 0.152 0.000 1.189 375 G CA 0.360 45.569 45.100 0.181 0.000 0.789 375 G HN 0.430 nan 8.290 nan 0.000 0.533 376 Q N -0.381 119.495 119.800 0.126 0.000 2.308 376 Q HA 0.018 4.358 4.340 0.000 0.000 0.209 376 Q C 2.450 178.529 176.000 0.132 0.000 0.985 376 Q CA 0.587 56.456 55.803 0.109 0.000 0.881 376 Q CB -0.125 28.664 28.738 0.086 0.000 0.917 376 Q HN 0.443 nan 8.270 nan 0.000 0.443 377 L N -1.494 119.839 121.223 0.184 0.000 2.121 377 L HA -0.095 4.245 4.340 0.000 0.000 0.200 377 L C 1.891 178.927 176.870 0.276 0.000 1.077 377 L CA 0.780 55.757 54.840 0.228 0.000 0.766 377 L CB -0.253 41.984 42.059 0.296 0.000 0.931 377 L HN 0.229 nan 8.230 nan 0.000 0.452 378 Y N 0.687 121.026 120.300 0.066 0.000 2.274 378 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 378 Y C 0.886 176.797 175.900 0.019 0.000 1.145 378 Y CA 0.571 58.696 58.100 0.041 0.000 1.203 378 Y CB 0.156 38.644 38.460 0.046 0.000 0.984 378 Y HN 0.341 nan 8.280 nan 0.000 0.533 379 E N -0.172 120.136 120.200 0.180 0.000 3.303 379 E HA 0.308 4.658 4.350 0.000 0.000 0.215 379 E C -0.750 175.893 176.600 0.071 0.000 1.181 379 E CA -0.337 56.119 56.400 0.093 0.000 0.998 379 E CB 1.191 30.933 29.700 0.071 0.000 1.312 379 E HN -0.101 nan 8.360 nan 0.000 0.412 380 S N 0.826 116.561 115.700 0.059 0.000 2.722 380 S HA 0.554 5.024 4.470 0.000 0.000 0.292 380 S C 0.929 175.548 174.600 0.032 0.000 1.135 380 S CA -0.184 58.044 58.200 0.047 0.000 1.003 380 S CB 1.222 64.450 63.200 0.047 0.000 1.067 380 S HN 0.544 nan 8.310 nan 0.000 0.546 381 G N 1.828 110.644 108.800 0.027 0.000 3.379 381 G HA2 0.139 4.099 3.960 0.000 0.000 0.253 381 G HA3 0.139 4.099 3.960 0.000 0.000 0.253 381 G C -0.017 174.894 174.900 0.018 0.000 1.262 381 G CA -0.200 44.912 45.100 0.021 0.000 0.959 381 G HN 0.536 nan 8.290 nan 0.000 0.524 382 N N -0.015 118.697 118.700 0.019 0.000 2.504 382 N HA 0.346 5.086 4.740 0.000 0.000 0.280 382 N C -2.144 173.372 175.510 0.011 0.000 1.052 382 N CA -2.042 51.017 53.050 0.017 0.000 0.887 382 N CB 2.647 41.145 38.487 0.018 0.000 1.323 382 N HN -0.234 nan 8.380 nan 0.000 0.509 383 P HA -0.120 nan 4.420 nan 0.000 0.220 383 P C 1.468 178.765 177.300 -0.006 0.000 1.148 383 P CA 0.789 63.890 63.100 0.002 0.000 0.803 383 P CB 0.334 32.041 31.700 0.012 0.000 0.782 384 V N -2.482 117.435 119.914 0.004 0.000 2.515 384 V HA -0.248 3.872 4.120 0.000 0.000 0.250 384 V C 1.659 177.749 176.094 -0.007 0.000 1.058 384 V CA 2.000 64.303 62.300 0.004 0.000 1.064 384 V CB -1.746 30.090 31.823 0.021 0.000 0.675 384 V HN 0.083 nan 8.190 nan 0.000 0.461 385 N N 0.500 119.197 118.700 -0.005 0.000 2.171 385 N HA -0.139 4.601 4.740 0.000 0.000 0.184 385 N C 1.620 177.100 175.510 -0.051 0.000 1.021 385 N CA 1.360 54.404 53.050 -0.010 0.000 0.854 385 N CB -0.238 38.254 38.487 0.007 0.000 0.994 385 N HN 0.555 nan 8.380 nan 0.000 0.426 386 D N 1.175 121.541 120.400 -0.055 0.000 2.123 386 D HA -0.140 4.500 4.640 0.000 0.000 0.196 386 D C 1.973 178.202 176.300 -0.119 0.000 0.992 386 D CA 0.920 54.863 54.000 -0.094 0.000 0.833 386 D CB -0.101 40.660 40.800 -0.064 0.000 0.954 386 D HN 0.277 nan 8.370 nan 0.000 0.455 387 A N 1.337 124.104 122.820 -0.090 0.000 1.877 387 A HA -0.225 4.095 4.320 0.000 0.000 0.216 387 A C 2.002 179.496 177.584 -0.150 0.000 1.186 387 A CA 1.762 53.736 52.037 -0.106 0.000 0.620 387 A CB -0.858 18.099 19.000 -0.072 0.000 0.822 387 A HN 0.209 nan 8.150 nan 0.000 0.443 388 N N -0.122 118.504 118.700 -0.123 0.000 2.120 388 N HA -0.078 4.662 4.740 0.000 0.000 0.188 388 N C 1.604 176.962 175.510 -0.253 0.000 1.024 388 N CA 1.466 54.424 53.050 -0.154 0.000 0.852 388 N CB -0.309 38.171 38.487 -0.011 0.000 1.003 388 N HN 0.474 nan 8.380 nan 0.000 0.424 389 L N 0.307 121.403 121.223 -0.212 0.000 2.056 389 L HA -0.104 4.236 4.340 0.000 0.000 0.207 389 L C 2.251 178.937 176.870 -0.307 0.000 1.078 389 L CA 0.801 55.474 54.840 -0.279 0.000 0.749 389 L CB -0.441 41.391 42.059 -0.378 0.000 0.901 389 L HN 0.274 nan 8.230 nan 0.000 0.433 390 L N -0.242 120.820 121.223 -0.268 0.000 2.005 390 L HA -0.104 4.236 4.340 0.000 0.000 0.207 390 L C 2.536 179.263 176.870 -0.237 0.000 1.072 390 L CA 1.626 56.330 54.840 -0.228 0.000 0.744 390 L CB -0.726 41.226 42.059 -0.179 0.000 0.895 390 L HN 0.285 nan 8.230 nan 0.000 0.433 391 G N -0.666 107.972 108.800 -0.270 0.000 2.491 391 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 391 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 391 G C 1.634 176.296 174.900 -0.396 0.000 1.180 391 G CA 0.924 45.838 45.100 -0.310 0.000 0.774 391 G HN 0.568 nan 8.290 nan 0.000 0.562 392 A N 0.297 122.758 122.820 -0.598 0.000 1.940 392 A HA -0.041 4.279 4.320 0.000 0.000 0.219 392 A C 2.208 179.620 177.584 -0.287 0.000 1.176 392 A CA 1.988 53.629 52.037 -0.661 0.000 0.631 392 A CB -0.347 18.170 19.000 -0.804 0.000 0.814 392 A HN 0.459 nan 8.150 nan 0.000 0.446 393 E N -0.348 119.714 120.200 -0.230 0.000 2.046 393 E HA -0.120 4.230 4.350 0.000 0.000 0.190 393 E C 2.201 178.732 176.600 -0.115 0.000 0.982 393 E CA 1.610 57.924 56.400 -0.144 0.000 0.800 393 E CB -0.278 29.345 29.700 -0.128 0.000 0.756 393 E HN 0.602 nan 8.360 nan 0.000 0.449 394 V N -0.478 119.359 119.914 -0.128 0.000 2.594 394 V HA -0.184 3.936 4.120 0.000 0.000 0.253 394 V C 2.220 178.267 176.094 -0.078 0.000 1.069 394 V CA 1.244 63.486 62.300 -0.097 0.000 1.082 394 V CB -0.703 31.056 31.823 -0.107 0.000 0.680 394 V HN 0.145 nan 8.190 nan 0.000 0.469 395 L N -0.690 120.479 121.223 -0.091 0.000 2.141 395 L HA 0.011 4.351 4.340 0.000 0.000 0.209 395 L C 2.444 179.307 176.870 -0.012 0.000 1.094 395 L CA 1.581 56.393 54.840 -0.047 0.000 0.763 395 L CB -0.207 41.824 42.059 -0.047 0.000 0.908 395 L HN 0.310 nan 8.230 nan 0.000 0.437 396 I N -0.610 119.948 120.570 -0.020 0.000 2.556 396 I HA -0.146 4.024 4.170 0.000 0.000 0.251 396 I C 1.919 178.032 176.117 -0.006 0.000 1.105 396 I CA 0.803 62.105 61.300 0.003 0.000 1.436 396 I CB -0.009 37.996 38.000 0.009 0.000 1.139 396 I HN 0.187 nan 8.210 nan 0.000 0.438 397 K N 0.849 121.234 120.400 -0.025 0.000 2.374 397 K HA 0.390 4.710 4.320 0.000 0.000 0.202 397 K C 1.197 177.784 176.600 -0.021 0.000 1.040 397 K CA 0.649 56.923 56.287 -0.022 0.000 1.085 397 K CB 0.985 33.465 32.500 -0.033 0.000 0.873 397 K HN 0.242 nan 8.250 nan 0.000 0.539 398 G N 1.715 110.499 108.800 -0.027 0.000 2.168 398 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 398 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 398 G C 0.051 174.930 174.900 -0.036 0.000 0.977 398 G CA 0.646 45.730 45.100 -0.028 0.000 0.659 398 G HN 0.741 nan 8.290 nan 0.000 0.533 399 S N -2.122 113.552 115.700 -0.042 0.000 2.636 399 S HA 0.700 5.170 4.470 0.000 0.000 0.266 399 S C -1.107 173.465 174.600 -0.047 0.000 1.147 399 S CA -0.188 57.985 58.200 -0.045 0.000 0.815 399 S CB 2.182 65.364 63.200 -0.030 0.000 1.119 399 S HN 0.872 nan 8.310 nan 0.000 0.470 400 K N 0.565 120.940 120.400 -0.042 0.000 2.345 400 K HA 0.606 4.926 4.320 0.000 0.000 0.255 400 K C -1.550 175.057 176.600 0.012 0.000 0.934 400 K CA -0.935 55.336 56.287 -0.027 0.000 0.801 400 K CB 1.440 33.908 32.500 -0.053 0.000 1.137 400 K HN 0.621 nan 8.250 nan 0.000 0.424 401 L N 4.036 125.293 121.223 0.056 0.000 2.360 401 L HA 0.170 4.510 4.340 0.000 0.000 0.276 401 L C -0.258 176.677 176.870 0.109 0.000 1.121 401 L CA 0.494 55.383 54.840 0.081 0.000 0.845 401 L CB 0.992 43.127 42.059 0.126 0.000 1.143 401 L HN 0.748 nan 8.230 nan 0.000 0.452 402 S N 4.059 119.786 115.700 0.046 0.000 2.572 402 S HA 0.051 4.521 4.470 0.000 0.000 0.279 402 S C 1.167 175.761 174.600 -0.009 0.000 1.341 402 S CA -0.579 57.633 58.200 0.020 0.000 1.043 402 S CB 0.674 63.854 63.200 -0.033 0.000 0.887 402 S HN 0.717 nan 8.310 nan 0.000 0.516 403 L N 3.255 124.455 121.223 -0.038 0.000 2.081 403 L HA 0.043 4.383 4.340 0.000 0.000 0.212 403 L C 2.311 178.909 176.870 -0.454 0.000 1.080 403 L CA 2.408 57.117 54.840 -0.219 0.000 0.754 403 L CB -1.339 40.577 42.059 -0.238 0.000 0.893 403 L HN 0.993 nan 8.230 nan 0.000 0.433 404 G N -1.816 106.772 108.800 -0.352 0.000 2.421 404 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 404 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 404 G C 1.493 176.291 174.900 -0.169 0.000 1.143 404 G CA 0.319 45.217 45.100 -0.336 0.000 0.784 404 G HN 0.348 nan 8.290 nan 0.000 0.541 405 E N 0.753 120.886 120.200 -0.112 0.000 2.107 405 E HA 0.011 4.361 4.350 0.000 0.000 0.191 405 E C 2.897 179.443 176.600 -0.090 0.000 0.982 405 E CA 0.839 57.199 56.400 -0.067 0.000 0.809 405 E CB -0.217 29.463 29.700 -0.033 0.000 0.756 405 E HN 0.332 nan 8.360 nan 0.000 0.459 406 A N 0.893 123.658 122.820 -0.091 0.000 1.858 406 A HA -0.171 4.149 4.320 0.000 0.000 0.216 406 A C 1.960 179.445 177.584 -0.164 0.000 1.190 406 A CA 1.181 53.084 52.037 -0.224 0.000 0.617 406 A CB -0.850 18.130 19.000 -0.033 0.000 0.827 406 A HN 0.157 nan 8.150 nan 0.000 0.443 407 F N 0.552 120.344 119.950 -0.264 0.000 2.192 407 F HA -0.157 4.370 4.527 0.000 0.000 0.301 407 F C 2.233 177.916 175.800 -0.195 0.000 1.079 407 F CA 1.357 59.232 58.000 -0.207 0.000 1.303 407 F CB -0.612 38.308 39.000 -0.133 0.000 1.024 407 F HN 0.235 nan 8.300 nan 0.000 0.494 408 K N 0.127 120.537 120.400 0.016 0.000 2.097 408 K HA -0.150 4.170 4.320 0.000 0.000 0.205 408 K C 2.036 178.575 176.600 -0.102 0.000 1.050 408 K CA 1.186 57.450 56.287 -0.039 0.000 0.938 408 K CB -0.153 32.324 32.500 -0.039 0.000 0.718 408 K HN 0.236 nan 8.250 nan 0.000 0.442 409 K N 0.682 120.966 120.400 -0.194 0.000 2.062 409 K HA -0.032 4.288 4.320 0.000 0.000 0.205 409 K C 2.133 178.583 176.600 -0.251 0.000 1.051 409 K CA 0.974 57.116 56.287 -0.242 0.000 0.941 409 K CB -0.064 32.194 32.500 -0.403 0.000 0.719 409 K HN 0.091 nan 8.250 nan 0.000 0.440 410 I N 1.599 121.968 120.570 -0.335 0.000 2.142 410 I HA -0.284 3.886 4.170 0.000 0.000 0.240 410 I C 1.727 177.746 176.117 -0.164 0.000 1.078 410 I CA 1.266 62.417 61.300 -0.250 0.000 1.343 410 I CB -0.302 37.520 38.000 -0.296 0.000 1.046 410 I HN 0.139 nan 8.210 nan 0.000 0.405 411 D N 0.975 121.288 120.400 -0.145 0.000 2.263 411 D HA -0.101 4.539 4.640 0.000 0.000 0.208 411 D C 2.010 178.264 176.300 -0.078 0.000 0.971 411 D CA 1.221 55.158 54.000 -0.104 0.000 0.867 411 D CB 0.074 40.828 40.800 -0.077 0.000 0.929 411 D HN 0.360 nan 8.370 nan 0.000 0.492 412 A N 0.240 123.014 122.820 -0.076 0.000 2.208 412 A HA 0.071 4.391 4.320 0.000 0.000 0.209 412 A C 1.181 178.738 177.584 -0.045 0.000 1.161 412 A CA -0.141 51.864 52.037 -0.052 0.000 0.782 412 A CB -0.169 18.805 19.000 -0.045 0.000 0.816 412 A HN 0.122 nan 8.150 nan 0.000 0.477 413 I N 2.038 122.575 120.570 -0.056 0.000 2.556 413 I HA 0.140 4.310 4.170 0.000 0.000 0.284 413 I C 0.885 176.975 176.117 -0.046 0.000 1.114 413 I CA -0.015 61.256 61.300 -0.047 0.000 1.418 413 I CB 1.078 39.041 38.000 -0.061 0.000 1.394 413 I HN 0.304 nan 8.210 nan 0.000 0.552 414 T N 1.884 116.419 114.554 -0.033 0.000 2.949 414 T HA 0.337 4.687 4.350 0.000 0.000 0.287 414 T C 1.021 175.705 174.700 -0.027 0.000 1.034 414 T CA -0.870 61.212 62.100 -0.030 0.000 1.018 414 T CB 1.847 70.703 68.868 -0.020 0.000 1.135 414 T HN 0.217 nan 8.240 nan 0.000 0.532 415 V N 1.063 120.962 119.914 -0.026 0.000 2.392 415 V HA -0.132 3.988 4.120 0.000 0.000 0.249 415 V C 2.841 178.928 176.094 -0.011 0.000 1.059 415 V CA 1.776 64.063 62.300 -0.022 0.000 1.051 415 V CB -0.812 30.999 31.823 -0.021 0.000 0.658 415 V HN 0.896 nan 8.190 nan 0.000 0.455 416 K N -0.439 119.955 120.400 -0.010 0.000 2.147 416 K HA -0.198 4.122 4.320 0.000 0.000 0.205 416 K C 1.851 178.457 176.600 0.010 0.000 1.049 416 K CA 1.599 57.883 56.287 -0.005 0.000 0.936 416 K CB -0.191 32.305 32.500 -0.007 0.000 0.722 416 K HN 0.523 nan 8.250 nan 0.000 0.446 417 D N 0.133 120.539 120.400 0.011 0.000 2.084 417 D HA -0.130 4.510 4.640 0.000 0.000 0.196 417 D C 1.975 178.314 176.300 0.064 0.000 0.985 417 D CA 0.961 54.980 54.000 0.031 0.000 0.826 417 D CB -0.346 40.460 40.800 0.010 0.000 0.978 417 D HN -0.064 nan 8.370 nan 0.000 0.456 418 V N 1.443 121.378 119.914 0.035 0.000 2.332 418 V HA -0.260 3.860 4.120 0.000 0.000 0.248 418 V C 2.365 178.539 176.094 0.134 0.000 1.055 418 V CA 1.636 63.979 62.300 0.070 0.000 1.038 418 V CB -0.409 31.417 31.823 0.005 0.000 0.651 418 V HN 0.187 nan 8.190 nan 0.000 0.450 419 K N 0.079 120.516 120.400 0.062 0.000 2.057 419 K HA -0.108 4.212 4.320 0.000 0.000 0.207 419 K C 2.315 178.924 176.600 0.014 0.000 1.049 419 K CA 1.451 57.753 56.287 0.025 0.000 0.931 419 K CB -0.397 32.094 32.500 -0.015 0.000 0.714 419 K HN 0.484 nan 8.250 nan 0.000 0.440 420 A N 0.552 123.394 122.820 0.037 0.000 1.930 420 A HA -0.181 4.139 4.320 0.000 0.000 0.217 420 A C 1.894 179.506 177.584 0.047 0.000 1.175 420 A CA 1.130 53.181 52.037 0.024 0.000 0.627 420 A CB -0.726 18.297 19.000 0.039 0.000 0.815 420 A HN 0.587 nan 8.150 nan 0.000 0.443 421 W N 0.610 121.865 121.300 -0.075 0.000 2.378 421 W HA -0.035 4.625 4.660 0.000 0.000 0.313 421 W C 2.431 178.872 176.519 -0.130 0.000 1.197 421 W CA 2.054 59.341 57.345 -0.097 0.000 1.304 421 W CB -0.332 29.060 29.460 -0.114 0.000 1.148 421 W HN 0.311 nan 8.180 nan 0.000 0.494 422 A N 0.688 123.445 122.820 -0.105 0.000 1.908 422 A HA -0.074 4.246 4.320 0.000 0.000 0.218 422 A C 2.181 179.613 177.584 -0.253 0.000 1.181 422 A CA 1.920 53.762 52.037 -0.325 0.000 0.627 422 A CB -1.735 17.254 19.000 -0.019 0.000 0.818 422 A HN 0.461 nan 8.150 nan 0.000 0.445 423 G N -1.490 107.221 108.800 -0.149 0.000 2.559 423 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 423 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 423 G C 1.511 176.345 174.900 -0.110 0.000 1.126 423 G CA 1.343 46.372 45.100 -0.118 0.000 0.778 423 G HN 0.481 nan 8.290 nan 0.000 0.543 424 K N -0.852 119.418 120.400 -0.217 0.000 2.329 424 K HA 0.320 4.640 4.320 0.000 0.000 0.198 424 K C 2.293 178.708 176.600 -0.308 0.000 1.085 424 K CA 0.197 56.358 56.287 -0.211 0.000 0.961 424 K CB 0.240 32.623 32.500 -0.195 0.000 0.971 424 K HN -0.015 nan 8.250 nan 0.000 0.502 425 R N -0.783 119.364 120.500 -0.588 0.000 2.206 425 R HA 0.290 4.630 4.340 0.000 0.000 0.198 425 R C 1.188 177.172 176.300 -0.526 0.000 0.986 425 R CA 0.591 56.288 56.100 -0.671 0.000 1.029 425 R CB 0.153 29.727 30.300 -1.211 0.000 0.966 425 R HN 0.050 nan 8.270 nan 0.000 0.487 426 L N -1.732 119.204 121.223 -0.478 0.000 2.445 426 L HA 0.212 4.552 4.340 0.000 0.000 0.207 426 L C 0.214 177.064 176.870 -0.033 0.000 1.053 426 L CA 0.317 55.011 54.840 -0.243 0.000 0.841 426 L CB -0.413 41.480 42.059 -0.276 0.000 1.074 426 L HN 0.177 nan 8.230 nan 0.000 0.479 427 W N 2.749 123.950 121.300 -0.166 0.000 2.565 427 W HA 0.018 4.678 4.660 -0.000 0.000 0.325 427 W C 0.344 176.821 176.519 -0.070 0.000 1.408 427 W CA 0.522 57.812 57.345 -0.092 0.000 1.350 427 W CB 0.183 29.592 29.460 -0.085 0.000 1.426 427 W HN 0.398 nan 8.180 nan 0.000 0.538 428 D N 3.171 123.338 120.400 -0.388 0.000 2.689 428 D HA -0.217 4.423 4.640 0.000 0.000 0.237 428 D C -0.599 175.655 176.300 -0.078 0.000 1.148 428 D CA 1.086 54.929 54.000 -0.260 0.000 0.656 428 D CB -0.614 40.062 40.800 -0.206 0.000 1.050 428 D HN 0.347 nan 8.370 nan 0.000 0.426 429 Q N 0.440 120.202 119.800 -0.064 0.000 2.348 429 Q HA 0.378 4.718 4.340 0.000 0.000 0.271 429 Q C -0.112 175.910 176.000 0.037 0.000 1.067 429 Q CA -0.696 55.099 55.803 -0.014 0.000 0.839 429 Q CB 1.341 30.046 28.738 -0.055 0.000 1.354 429 Q HN 0.202 nan 8.270 nan 0.000 0.447 430 D N 1.436 121.907 120.400 0.118 0.000 2.378 430 D HA 0.233 4.873 4.640 0.000 0.000 0.238 430 D C 0.301 176.789 176.300 0.314 0.000 1.180 430 D CA 0.321 54.470 54.000 0.248 0.000 0.895 430 D CB 0.583 41.588 40.800 0.342 0.000 1.192 430 D HN 0.425 nan 8.370 nan 0.000 0.438 431 I N -2.740 118.056 120.570 0.377 0.000 3.145 431 I HA 0.807 4.977 4.170 0.000 0.000 0.313 431 I C -1.114 175.293 176.117 0.482 0.000 1.122 431 I CA -1.340 60.200 61.300 0.400 0.000 0.987 431 I CB 2.212 40.321 38.000 0.182 0.000 1.236 431 I HN 0.271 nan 8.210 nan 0.000 0.453 432 A N 3.440 126.518 122.820 0.430 0.000 2.371 432 A HA 0.889 5.209 4.320 0.000 0.000 0.311 432 A C -0.926 176.792 177.584 0.224 0.000 1.068 432 A CA -0.584 51.598 52.037 0.241 0.000 0.744 432 A CB 1.198 20.253 19.000 0.092 0.000 1.239 432 A HN 0.681 nan 8.150 nan 0.000 0.435 433 I N 0.944 121.624 120.570 0.182 0.000 2.730 433 I HA 0.753 4.923 4.170 0.000 0.000 0.298 433 I C 0.094 176.273 176.117 0.104 0.000 1.089 433 I CA -0.681 60.706 61.300 0.145 0.000 1.041 433 I CB 2.397 40.484 38.000 0.144 0.000 1.235 433 I HN 0.793 nan 8.210 nan 0.000 0.423 434 A N 3.277 126.150 122.820 0.088 0.000 2.547 434 A HA 0.949 5.269 4.320 0.000 0.000 0.297 434 A C -0.759 176.858 177.584 0.054 0.000 1.056 434 A CA -0.428 51.651 52.037 0.070 0.000 0.688 434 A CB 1.951 21.012 19.000 0.102 0.000 1.282 434 A HN 0.945 nan 8.150 nan 0.000 0.400 435 G N -0.606 108.211 108.800 0.028 0.000 2.646 435 G HA2 0.743 4.703 3.960 0.000 0.000 0.291 435 G HA3 0.743 4.703 3.960 0.000 0.000 0.291 435 G C -1.007 173.908 174.900 0.025 0.000 1.445 435 G CA 0.312 45.440 45.100 0.046 0.000 0.814 435 G HN 1.290 nan 8.290 nan 0.000 0.495 436 T N -1.625 112.982 114.554 0.088 0.000 2.816 436 T HA 0.835 5.185 4.350 0.000 0.000 0.299 436 T C 0.520 175.321 174.700 0.169 0.000 1.230 436 T CA 1.337 63.473 62.100 0.060 0.000 1.007 436 T CB 1.198 70.053 68.868 -0.022 0.000 1.289 436 T HN 2.689 nan 8.240 nan 0.000 0.508 437 G N 1.661 110.522 108.800 0.103 0.000 2.508 437 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 437 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 437 G C -0.533 174.392 174.900 0.042 0.000 1.287 437 G CA -0.072 45.109 45.100 0.135 0.000 0.916 437 G HN 0.889 nan 8.290 nan 0.000 0.574 438 Q N 0.977 120.780 119.800 0.004 0.000 3.004 438 Q HA 0.352 4.692 4.340 0.000 0.000 0.256 438 Q C 1.368 177.353 176.000 -0.026 0.000 1.387 438 Q CA 0.341 56.131 55.803 -0.020 0.000 0.962 438 Q CB -0.458 28.257 28.738 -0.039 0.000 1.676 438 Q HN 0.627 nan 8.270 nan 0.000 0.568 439 I N -2.412 118.151 120.570 -0.011 0.000 3.864 439 I HA 0.123 4.293 4.170 0.000 0.000 0.326 439 I C 1.343 177.450 176.117 -0.017 0.000 1.444 439 I CA -0.080 61.212 61.300 -0.013 0.000 1.195 439 I CB -0.013 37.988 38.000 0.001 0.000 1.124 439 I HN 0.343 nan 8.210 nan 0.000 0.407 440 E N 2.430 122.618 120.200 -0.020 0.000 2.153 440 E HA -0.153 4.197 4.350 0.000 0.000 0.194 440 E C 2.169 178.753 176.600 -0.027 0.000 0.988 440 E CA 1.391 57.778 56.400 -0.021 0.000 0.811 440 E CB -0.054 29.634 29.700 -0.021 0.000 0.746 440 E HN 0.679 nan 8.360 nan 0.000 0.466 441 G N 0.884 109.664 108.800 -0.033 0.000 2.744 441 G HA2 -0.087 3.873 3.960 0.000 0.000 0.211 441 G HA3 -0.087 3.873 3.960 0.000 0.000 0.211 441 G C 0.504 175.378 174.900 -0.043 0.000 1.143 441 G CA -0.220 44.855 45.100 -0.041 0.000 0.788 441 G HN 0.200 nan 8.290 nan 0.000 0.534 442 L N 1.822 123.025 121.223 -0.033 0.000 2.385 442 L HA 0.416 4.756 4.340 0.000 0.000 0.281 442 L C 0.041 176.893 176.870 -0.030 0.000 1.106 442 L CA -0.797 54.024 54.840 -0.031 0.000 0.856 442 L CB 0.392 42.441 42.059 -0.017 0.000 1.186 442 L HN -0.159 nan 8.230 nan 0.000 0.453 443 L N 4.178 125.375 121.223 -0.044 0.000 2.468 443 L HA 0.119 4.459 4.340 0.000 0.000 0.253 443 L C 0.665 177.522 176.870 -0.022 0.000 1.237 443 L CA 0.139 54.953 54.840 -0.043 0.000 0.823 443 L CB -0.147 41.873 42.059 -0.066 0.000 1.124 443 L HN 0.776 nan 8.230 nan 0.000 0.504 444 D N -0.584 119.809 120.400 -0.011 0.000 2.364 444 D HA -0.179 4.461 4.640 0.000 0.000 0.236 444 D C 1.012 177.339 176.300 0.045 0.000 1.221 444 D CA -0.107 53.910 54.000 0.029 0.000 0.891 444 D CB 0.351 41.167 40.800 0.026 0.000 1.190 444 D HN 0.525 nan 8.370 nan 0.000 0.449 445 Y N 0.528 120.814 120.300 -0.023 0.000 2.053 445 Y HA -0.281 4.269 4.550 -0.000 0.000 0.277 445 Y C 2.588 178.474 175.900 -0.023 0.000 1.159 445 Y CA 1.975 60.065 58.100 -0.017 0.000 1.125 445 Y CB -0.122 38.331 38.460 -0.012 0.000 0.969 445 Y HN 0.189 nan 8.280 nan 0.000 0.492 446 M N -0.034 119.638 119.600 0.120 0.000 2.195 446 M HA -0.250 4.230 4.480 0.000 0.000 0.260 446 M C 2.081 178.330 176.300 -0.085 0.000 1.066 446 M CA 1.530 56.842 55.300 0.021 0.000 1.089 446 M CB -1.048 31.590 32.600 0.063 0.000 1.377 446 M HN 0.273 nan 8.290 nan 0.000 0.411 447 R N 0.174 120.622 120.500 -0.086 0.000 2.075 447 R HA -0.030 4.310 4.340 0.000 0.000 0.232 447 R C 2.035 178.245 176.300 -0.148 0.000 1.126 447 R CA 1.068 57.105 56.100 -0.105 0.000 0.963 447 R CB -0.494 29.751 30.300 -0.091 0.000 0.858 447 R HN 0.337 nan 8.270 nan 0.000 0.435 448 I N 0.313 120.767 120.570 -0.194 0.000 2.233 448 I HA -0.192 3.978 4.170 0.000 0.000 0.243 448 I C 2.388 178.339 176.117 -0.277 0.000 1.093 448 I CA 0.952 62.114 61.300 -0.231 0.000 1.380 448 I CB -1.075 36.774 38.000 -0.252 0.000 1.067 448 I HN 0.025 nan 8.210 nan 0.000 0.413 449 R N 1.703 121.976 120.500 -0.379 0.000 2.105 449 R HA -0.101 4.239 4.340 0.000 0.000 0.239 449 R C 2.267 178.442 176.300 -0.209 0.000 1.135 449 R CA 1.875 57.778 56.100 -0.329 0.000 0.967 449 R CB -0.724 29.348 30.300 -0.380 0.000 0.861 449 R HN 0.225 nan 8.270 nan 0.000 0.442 450 S N 0.595 116.189 115.700 -0.176 0.000 2.399 450 S HA -0.084 4.386 4.470 0.000 0.000 0.231 450 S C 0.915 175.403 174.600 -0.187 0.000 1.022 450 S CA 1.304 59.411 58.200 -0.155 0.000 0.983 450 S CB -0.238 62.892 63.200 -0.116 0.000 0.803 450 S HN 0.384 nan 8.310 nan 0.000 0.480 451 D N 0.910 121.197 120.400 -0.187 0.000 2.378 451 D HA 0.076 4.716 4.640 0.000 0.000 0.227 451 D C 0.926 177.068 176.300 -0.263 0.000 1.012 451 D CA 0.352 54.231 54.000 -0.201 0.000 0.905 451 D CB -0.067 40.627 40.800 -0.177 0.000 0.895 451 D HN 0.253 nan 8.370 nan 0.000 0.532 452 M N 0.047 119.481 119.600 -0.276 0.000 2.691 452 M HA 0.054 4.534 4.480 0.000 0.000 0.227 452 M C 0.515 176.467 176.300 -0.580 0.000 1.120 452 M CA 0.224 55.347 55.300 -0.295 0.000 1.034 452 M CB -1.023 31.452 32.600 -0.208 0.000 1.675 452 M HN -0.078 nan 8.290 nan 0.000 0.514 453 S N -1.114 114.180 115.700 -0.676 0.000 2.727 453 S HA 0.808 5.278 4.470 0.000 0.000 0.278 453 S C -0.702 173.532 174.600 -0.611 0.000 1.186 453 S CA -1.063 56.409 58.200 -1.214 0.000 0.836 453 S CB 2.385 64.805 63.200 -1.299 0.000 1.186 453 S HN 0.201 nan 8.310 nan 0.000 0.499 454 M N 1.090 120.442 119.600 -0.413 0.000 2.550 454 M HA 0.479 4.959 4.480 0.000 0.000 0.292 454 M C -0.944 175.417 176.300 0.101 0.000 1.221 454 M CA -0.796 54.495 55.300 -0.015 0.000 0.873 454 M CB 2.200 34.902 32.600 0.171 0.000 1.727 454 M HN 0.556 nan 8.290 nan 0.000 0.459 455 M N 2.432 122.077 119.600 0.075 0.000 2.243 455 M HA 0.424 4.904 4.480 0.000 0.000 0.341 455 M C -0.183 176.199 176.300 0.136 0.000 1.130 455 M CA 0.473 55.825 55.300 0.085 0.000 1.162 455 M CB 0.228 32.862 32.600 0.057 0.000 1.497 455 M HN 0.699 nan 8.290 nan 0.000 0.456 456 R N 1.036 121.617 120.500 0.134 0.000 2.692 456 R HA 0.450 4.790 4.340 0.000 0.000 0.269 456 R C -1.164 175.237 176.300 0.168 0.000 1.030 456 R CA -0.961 55.240 56.100 0.167 0.000 0.882 456 R CB 1.513 31.913 30.300 0.167 0.000 1.250 456 R HN 0.714 nan 8.270 nan 0.000 0.465 457 W N 0.000 121.321 121.300 0.035 0.000 2.388 457 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 457 W CA 0.000 57.360 57.345 0.024 0.000 1.226 457 W CB 0.000 29.470 29.460 0.017 0.000 1.126 457 W HN 0.000 nan 8.180 nan 0.000 0.535