REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cx5_1_L 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 0.000 177.554 177.584 -0.051 0.000 1.274 27 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 27 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 28 E N 0.815 120.986 120.200 -0.049 0.000 2.422 28 E HA 0.585 4.935 4.350 0.000 0.000 0.280 28 E C -1.881 174.678 176.600 -0.068 0.000 1.091 28 E CA -0.641 55.722 56.400 -0.061 0.000 0.849 28 E CB 2.036 31.702 29.700 -0.056 0.000 1.353 28 E HN 0.723 nan 8.360 nan 0.000 0.449 29 V N 1.726 121.588 119.914 -0.086 0.000 2.444 29 V HA 0.435 4.555 4.120 0.000 0.000 0.294 29 V C 0.003 176.010 176.094 -0.146 0.000 1.022 29 V CA -0.663 61.574 62.300 -0.105 0.000 0.850 29 V CB 1.160 32.927 31.823 -0.092 0.000 0.992 29 V HN 0.767 nan 8.190 nan 0.000 0.426 30 T N 1.791 116.202 114.554 -0.238 0.000 2.907 30 T HA 0.730 5.080 4.350 0.000 0.000 0.284 30 T C -0.619 173.854 174.700 -0.378 0.000 1.004 30 T CA -0.646 61.232 62.100 -0.371 0.000 1.063 30 T CB 2.127 70.600 68.868 -0.659 0.000 0.992 30 T HN 0.731 nan 8.240 nan 0.000 0.483 31 Q N 2.041 121.709 119.800 -0.219 0.000 2.280 31 Q HA 0.541 4.881 4.340 0.000 0.000 0.259 31 Q C -1.996 174.035 176.000 0.053 0.000 0.964 31 Q CA -0.645 55.126 55.803 -0.055 0.000 0.844 31 Q CB 1.462 30.171 28.738 -0.048 0.000 1.334 31 Q HN 0.796 nan 8.270 nan 0.000 0.423 32 L N 1.206 122.524 121.223 0.158 0.000 2.301 32 L HA 0.766 5.106 4.340 0.000 0.000 0.264 32 L C -0.434 176.467 176.870 0.053 0.000 1.016 32 L CA -0.850 54.059 54.840 0.117 0.000 0.821 32 L CB 2.368 44.521 42.059 0.156 0.000 1.346 32 L HN 0.561 nan 8.230 nan 0.000 0.429 33 S N 0.066 115.781 115.700 0.025 0.000 2.595 33 S HA 0.633 5.103 4.470 0.000 0.000 0.281 33 S C -0.708 173.891 174.600 -0.002 0.000 1.117 33 S CA -0.428 57.776 58.200 0.007 0.000 0.873 33 S CB 1.471 64.673 63.200 0.004 0.000 1.108 33 S HN 0.847 nan 8.310 nan 0.000 0.477 34 N N 0.404 119.099 118.700 -0.007 0.000 1.975 34 N HA 0.303 5.044 4.740 0.000 0.000 0.220 34 N C 0.489 175.994 175.510 -0.009 0.000 1.413 34 N CA 0.261 53.306 53.050 -0.009 0.000 0.722 34 N CB 0.376 38.853 38.487 -0.015 0.000 1.151 34 N HN 0.924 nan 8.380 nan 0.000 0.557 35 G N 0.447 109.242 108.800 -0.008 0.000 3.330 35 G HA2 -0.076 3.884 3.960 0.000 0.000 0.197 35 G HA3 -0.076 3.884 3.960 0.000 0.000 0.197 35 G C -0.681 174.213 174.900 -0.010 0.000 1.284 35 G CA -0.268 44.827 45.100 -0.007 0.000 0.921 35 G HN 0.156 nan 8.290 nan 0.000 0.466 36 I N 2.242 122.803 120.570 -0.015 0.000 2.331 36 I HA 0.529 4.699 4.170 0.000 0.000 0.292 36 I C 0.350 176.453 176.117 -0.023 0.000 0.998 36 I CA -0.870 60.415 61.300 -0.024 0.000 1.267 36 I CB 2.005 39.987 38.000 -0.030 0.000 1.386 36 I HN 0.087 nan 8.210 nan 0.000 0.476 37 V N 8.732 128.630 119.914 -0.027 0.000 2.408 37 V HA 0.271 4.391 4.120 0.000 0.000 0.267 37 V C -0.140 175.943 176.094 -0.019 0.000 1.047 37 V CA -0.088 62.201 62.300 -0.018 0.000 0.937 37 V CB 1.236 33.046 31.823 -0.021 0.000 0.999 37 V HN 0.444 nan 8.190 nan 0.000 0.472 38 V N 7.169 127.091 119.914 0.013 0.000 2.398 38 V HA 0.822 4.942 4.120 0.000 0.000 0.286 38 V C 0.403 176.564 176.094 0.111 0.000 1.026 38 V CA -0.036 62.289 62.300 0.041 0.000 0.868 38 V CB 1.211 33.050 31.823 0.028 0.000 0.982 38 V HN 1.103 nan 8.190 nan 0.000 0.443 39 A N 3.760 126.618 122.820 0.064 0.000 2.343 39 A HA 0.913 5.234 4.320 0.000 0.000 0.308 39 A C -0.045 177.562 177.584 0.038 0.000 1.092 39 A CA -0.356 51.699 52.037 0.031 0.000 0.751 39 A CB 1.693 20.678 19.000 -0.025 0.000 1.203 39 A HN 0.931 nan 8.150 nan 0.000 0.452 40 T N -0.932 113.628 114.554 0.010 0.000 2.901 40 T HA 0.782 5.133 4.350 0.000 0.000 0.293 40 T C -0.770 173.916 174.700 -0.023 0.000 1.084 40 T CA -0.598 61.524 62.100 0.037 0.000 1.008 40 T CB 2.012 70.977 68.868 0.162 0.000 1.170 40 T HN 0.619 nan 8.240 nan 0.000 0.509 41 E N 0.673 120.882 120.200 0.016 0.000 2.649 41 E HA 0.130 4.480 4.350 0.000 0.000 0.310 41 E C -1.093 175.534 176.600 0.046 0.000 1.036 41 E CA -0.560 55.844 56.400 0.007 0.000 0.772 41 E CB 0.658 30.351 29.700 -0.012 0.000 1.513 41 E HN 0.798 nan 8.360 nan 0.000 0.384 42 H N 3.735 122.790 119.070 -0.026 0.000 2.886 42 H HA 0.119 4.675 4.556 0.000 0.000 0.329 42 H C -0.962 174.351 175.328 -0.025 0.000 1.044 42 H CA 0.458 56.495 56.048 -0.018 0.000 1.456 42 H CB 0.836 30.590 29.762 -0.014 0.000 1.464 42 H HN 0.329 nan 8.280 nan 0.000 0.573 43 N N 7.729 126.093 118.700 -0.560 0.000 2.623 43 N HA 0.158 4.898 4.740 0.000 0.000 0.256 43 N C -1.972 173.192 175.510 -0.576 0.000 1.045 43 N CA -2.229 50.553 53.050 -0.447 0.000 0.863 43 N CB 1.508 39.874 38.487 -0.202 0.000 1.182 43 N HN 0.364 nan 8.380 nan 0.000 0.523 44 P HA -0.142 nan 4.420 nan 0.000 0.216 44 P C 0.831 177.990 177.300 -0.236 0.000 1.150 44 P CA 1.162 64.063 63.100 -0.332 0.000 0.837 44 P CB 0.136 31.751 31.700 -0.142 0.000 0.786 45 S N -1.069 114.509 115.700 -0.203 0.000 2.603 45 S HA 0.196 4.666 4.470 0.000 0.000 0.229 45 S C 1.138 175.589 174.600 -0.247 0.000 0.972 45 S CA -0.000 58.092 58.200 -0.179 0.000 0.935 45 S CB -0.898 62.250 63.200 -0.085 0.000 0.769 45 S HN 0.220 nan 8.310 nan 0.000 0.536 46 A N 0.994 123.663 122.820 -0.253 0.000 2.327 46 A HA 0.598 4.919 4.320 0.000 0.000 0.283 46 A C 0.084 177.484 177.584 -0.307 0.000 1.127 46 A CA -0.585 51.339 52.037 -0.189 0.000 0.810 46 A CB 0.209 19.144 19.000 -0.110 0.000 1.066 46 A HN 0.548 nan 8.150 nan 0.000 0.492 47 H N 0.199 119.264 119.070 -0.008 0.000 2.594 47 H HA 0.252 4.808 4.556 0.000 0.000 0.279 47 H C 0.523 175.854 175.328 0.005 0.000 1.042 47 H CA 0.882 56.931 56.048 0.001 0.000 1.177 47 H CB 0.535 30.298 29.762 0.001 0.000 1.524 47 H HN 0.773 nan 8.280 nan 0.000 0.537 48 T N -2.415 112.182 114.554 0.073 0.000 2.812 48 T HA 0.851 5.201 4.350 0.000 0.000 0.294 48 T C -0.751 173.967 174.700 0.030 0.000 1.159 48 T CA -0.759 61.372 62.100 0.052 0.000 1.008 48 T CB 2.299 71.197 68.868 0.050 0.000 1.289 48 T HN 0.095 nan 8.240 nan 0.000 0.514 49 A N 0.492 123.331 122.820 0.032 0.000 2.539 49 A HA 0.834 5.154 4.320 0.000 0.000 0.296 49 A C -0.640 176.964 177.584 0.034 0.000 1.073 49 A CA -0.835 51.222 52.037 0.032 0.000 0.700 49 A CB 1.833 20.857 19.000 0.040 0.000 1.296 49 A HN 0.875 nan 8.150 nan 0.000 0.405 50 S N -0.055 115.667 115.700 0.035 0.000 2.532 50 S HA 0.679 5.150 4.470 0.000 0.000 0.299 50 S C -0.940 173.686 174.600 0.044 0.000 1.105 50 S CA -0.444 57.781 58.200 0.040 0.000 1.018 50 S CB 1.603 64.825 63.200 0.036 0.000 1.021 50 S HN 0.785 nan 8.310 nan 0.000 0.483 51 V N 2.066 122.015 119.914 0.058 0.000 2.656 51 V HA 0.995 5.115 4.120 0.000 0.000 0.307 51 V C 0.449 176.589 176.094 0.076 0.000 1.051 51 V CA -0.273 62.061 62.300 0.058 0.000 0.893 51 V CB 1.728 33.590 31.823 0.066 0.000 0.999 51 V HN 1.061 nan 8.190 nan 0.000 0.426 52 G N 1.706 110.529 108.800 0.038 0.000 2.488 52 G HA2 0.554 4.514 3.960 0.000 0.000 0.301 52 G HA3 0.554 4.514 3.960 0.000 0.000 0.301 52 G C -2.090 172.756 174.900 -0.090 0.000 1.339 52 G CA -0.273 44.845 45.100 0.030 0.000 0.803 52 G HN 0.842 nan 8.290 nan 0.000 0.482 53 V N -0.230 119.571 119.914 -0.190 0.000 2.604 53 V HA 0.762 4.882 4.120 0.000 0.000 0.305 53 V C -0.910 174.879 176.094 -0.509 0.000 1.043 53 V CA -0.634 61.393 62.300 -0.454 0.000 0.888 53 V CB 1.632 32.979 31.823 -0.795 0.000 0.995 53 V HN 0.790 nan 8.190 nan 0.000 0.429 54 V N 7.544 127.162 119.914 -0.493 0.000 2.409 54 V HA 0.529 4.650 4.120 0.000 0.000 0.291 54 V C -0.518 175.363 176.094 -0.355 0.000 1.020 54 V CA -0.464 61.651 62.300 -0.309 0.000 0.848 54 V CB 1.364 33.095 31.823 -0.153 0.000 0.990 54 V HN 0.753 nan 8.190 nan 0.000 0.430 55 F N 1.758 121.744 119.950 0.059 0.000 2.404 55 F HA 0.545 5.073 4.527 0.000 0.000 0.339 55 F C 1.408 177.308 175.800 0.167 0.000 1.105 55 F CA -0.437 57.622 58.000 0.099 0.000 1.087 55 F CB 1.461 40.562 39.000 0.169 0.000 1.143 55 F HN 0.576 nan 8.300 nan 0.000 0.491 56 G N 1.483 110.478 108.800 0.325 0.000 3.452 56 G HA2 0.283 4.243 3.960 0.000 0.000 0.258 56 G HA3 0.283 4.243 3.960 0.000 0.000 0.258 56 G C -0.402 174.651 174.900 0.254 0.000 1.305 56 G CA -0.015 45.236 45.100 0.253 0.000 1.514 56 G HN 0.447 nan 8.290 nan 0.000 0.593 57 S N -1.685 114.190 115.700 0.292 0.000 2.540 57 S HA 0.806 5.277 4.470 0.000 0.000 0.275 57 S C 0.251 174.972 174.600 0.201 0.000 1.123 57 S CA -0.160 58.160 58.200 0.200 0.000 0.907 57 S CB 2.268 65.542 63.200 0.124 0.000 1.081 57 S HN 0.581 nan 8.310 nan 0.000 0.476 58 G N 0.687 109.550 108.800 0.105 0.000 3.003 58 G HA2 0.647 4.607 3.960 0.000 0.000 0.243 58 G HA3 0.647 4.607 3.960 0.000 0.000 0.243 58 G C 0.762 175.650 174.900 -0.019 0.000 1.176 58 G CA 0.064 45.184 45.100 0.034 0.000 0.812 58 G HN 0.775 nan 8.290 nan 0.000 0.584 59 A N -0.430 122.329 122.820 -0.102 0.000 1.978 59 A HA 0.259 4.579 4.320 0.000 0.000 0.220 59 A C 2.467 179.992 177.584 -0.100 0.000 1.170 59 A CA 2.672 54.633 52.037 -0.128 0.000 0.636 59 A CB -0.831 18.065 19.000 -0.173 0.000 0.810 59 A HN 1.562 nan 8.150 nan 0.000 0.448 60 A N -0.614 122.148 122.820 -0.096 0.000 2.239 60 A HA -0.009 4.311 4.320 0.000 0.000 0.209 60 A C 1.416 178.986 177.584 -0.023 0.000 1.171 60 A CA 0.894 52.883 52.037 -0.081 0.000 0.768 60 A CB -0.410 18.523 19.000 -0.110 0.000 0.790 60 A HN 0.597 nan 8.150 nan 0.000 0.478 61 N N -0.267 118.432 118.700 -0.001 0.000 2.184 61 N HA 0.066 4.806 4.740 0.000 0.000 0.206 61 N C -0.192 175.372 175.510 0.090 0.000 1.151 61 N CA 0.088 53.152 53.050 0.024 0.000 0.878 61 N CB 0.705 39.140 38.487 -0.086 0.000 1.014 61 N HN 0.628 nan 8.380 nan 0.000 0.512 62 E N 0.915 121.153 120.200 0.063 0.000 2.302 62 E HA 0.221 4.571 4.350 0.000 0.000 0.255 62 E C -0.391 176.236 176.600 0.045 0.000 1.099 62 E CA -0.714 55.728 56.400 0.071 0.000 0.929 62 E CB 0.797 30.466 29.700 -0.051 0.000 1.203 62 E HN 0.229 nan 8.360 nan 0.000 0.459 63 N N -1.240 117.489 118.700 0.048 0.000 2.457 63 N HA 0.291 5.031 4.740 0.000 0.000 0.290 63 N C -2.566 172.917 175.510 -0.044 0.000 1.232 63 N CA -1.601 51.472 53.050 0.038 0.000 0.852 63 N CB 0.909 39.465 38.487 0.114 0.000 1.313 63 N HN -0.050 nan 8.380 nan 0.000 0.522 64 P HA -0.118 nan 4.420 nan 0.000 0.218 64 P C 0.181 177.170 177.300 -0.519 0.000 1.146 64 P CA 1.423 64.290 63.100 -0.387 0.000 0.813 64 P CB -0.101 31.243 31.700 -0.593 0.000 0.778 65 Y N -0.933 119.368 120.300 0.001 0.000 2.503 65 Y HA 0.060 4.609 4.550 -0.000 0.000 0.278 65 Y C 1.762 177.660 175.900 -0.004 0.000 1.111 65 Y CA 0.699 58.799 58.100 0.001 0.000 1.270 65 Y CB -0.909 37.556 38.460 0.008 0.000 1.063 65 Y HN 0.143 nan 8.280 nan 0.000 0.548 66 N N -0.838 117.915 118.700 0.088 0.000 2.203 66 N HA -0.001 4.739 4.740 0.000 0.000 0.207 66 N C -0.072 175.410 175.510 -0.047 0.000 1.130 66 N CA -0.273 52.799 53.050 0.037 0.000 0.861 66 N CB -0.070 38.458 38.487 0.068 0.000 1.005 66 N HN -0.047 nan 8.380 nan 0.000 0.507 67 N N 1.111 119.769 118.700 -0.070 0.000 2.374 67 N HA 0.079 4.819 4.740 0.000 0.000 0.269 67 N C 1.075 176.513 175.510 -0.119 0.000 1.310 67 N CA 1.967 54.949 53.050 -0.113 0.000 0.877 67 N CB 0.168 38.580 38.487 -0.125 0.000 1.096 67 N HN 0.516 nan 8.380 nan 0.000 0.484 68 G N 1.521 110.230 108.800 -0.152 0.000 2.211 68 G HA2 -0.250 3.710 3.960 0.000 0.000 0.201 68 G HA3 -0.250 3.710 3.960 0.000 0.000 0.201 68 G C 0.812 175.622 174.900 -0.150 0.000 0.997 68 G CA 0.112 45.126 45.100 -0.143 0.000 0.652 68 G HN 0.618 nan 8.290 nan 0.000 0.500 69 V N 1.117 120.910 119.914 -0.202 0.000 2.490 69 V HA -0.083 4.038 4.120 0.000 0.000 0.250 69 V C 2.615 178.590 176.094 -0.199 0.000 1.061 69 V CA 3.352 65.516 62.300 -0.227 0.000 1.064 69 V CB -0.217 31.430 31.823 -0.292 0.000 0.670 69 V HN 0.435 nan 8.190 nan 0.000 0.461 70 S N 0.515 116.043 115.700 -0.286 0.000 2.371 70 S HA -0.157 4.313 4.470 0.000 0.000 0.224 70 S C 1.845 176.507 174.600 0.104 0.000 1.029 70 S CA 1.537 59.708 58.200 -0.048 0.000 0.978 70 S CB -0.542 62.585 63.200 -0.122 0.000 0.833 70 S HN 0.728 nan 8.310 nan 0.000 0.466 71 N N 1.250 119.937 118.700 -0.021 0.000 2.223 71 N HA -0.013 4.727 4.740 0.000 0.000 0.185 71 N C 1.466 176.994 175.510 0.030 0.000 1.016 71 N CA 0.633 53.675 53.050 -0.014 0.000 0.863 71 N CB -0.391 38.042 38.487 -0.091 0.000 0.983 71 N HN 0.163 nan 8.380 nan 0.000 0.429 72 L N -0.809 120.412 121.223 -0.004 0.000 2.056 72 L HA 0.013 4.353 4.340 0.000 0.000 0.207 72 L C 1.833 178.731 176.870 0.047 0.000 1.078 72 L CA 1.300 56.113 54.840 -0.045 0.000 0.749 72 L CB -0.859 41.126 42.059 -0.123 0.000 0.901 72 L HN 0.289 nan 8.230 nan 0.000 0.433 73 W N 0.258 121.660 121.300 0.170 0.000 2.355 73 W HA -0.265 4.395 4.660 0.000 0.000 0.309 73 W C 2.744 179.504 176.519 0.401 0.000 1.206 73 W CA 1.677 59.208 57.345 0.311 0.000 1.284 73 W CB -0.127 29.615 29.460 0.470 0.000 1.145 73 W HN 0.099 nan 8.180 nan 0.000 0.502 74 K N 0.475 121.232 120.400 0.595 0.000 2.044 74 K HA -0.241 4.080 4.320 0.000 0.000 0.210 74 K C 1.655 178.496 176.600 0.402 0.000 1.049 74 K CA 1.934 58.499 56.287 0.463 0.000 0.927 74 K CB -0.626 31.988 32.500 0.190 0.000 0.713 74 K HN 0.144 nan 8.250 nan 0.000 0.443 75 N N 1.110 119.957 118.700 0.245 0.000 2.309 75 N HA -0.100 4.640 4.740 0.000 0.000 0.182 75 N C 1.961 177.571 175.510 0.167 0.000 1.018 75 N CA 1.551 54.695 53.050 0.158 0.000 0.876 75 N CB -0.085 38.432 38.487 0.049 0.000 0.972 75 N HN 0.475 nan 8.380 nan 0.000 0.434 76 I N -2.075 118.619 120.570 0.207 0.000 2.617 76 I HA -0.079 4.091 4.170 0.000 0.000 0.256 76 I C 2.129 178.413 176.117 0.277 0.000 1.167 76 I CA 0.757 62.164 61.300 0.178 0.000 1.469 76 I CB -0.611 37.455 38.000 0.110 0.000 1.098 76 I HN -0.152 nan 8.210 nan 0.000 0.436 77 F N 2.695 122.806 119.950 0.269 0.000 2.186 77 F HA 0.027 4.554 4.527 0.000 0.000 0.299 77 F C 1.855 177.794 175.800 0.232 0.000 1.090 77 F CA 1.496 59.658 58.000 0.271 0.000 1.307 77 F CB -0.047 39.208 39.000 0.425 0.000 1.019 77 F HN -0.082 nan 8.300 nan 0.000 0.489 78 L N -0.221 121.157 121.223 0.259 0.000 2.627 78 L HA 0.108 4.448 4.340 0.000 0.000 0.232 78 L C 1.122 178.020 176.870 0.048 0.000 1.150 78 L CA -0.221 54.682 54.840 0.106 0.000 0.917 78 L CB -0.838 41.322 42.059 0.170 0.000 1.104 78 L HN 0.000 nan 8.230 nan 0.000 0.445 79 S N 0.398 116.131 115.700 0.054 0.000 2.566 79 S HA -0.064 4.406 4.470 0.000 0.000 0.280 79 S C 1.435 176.040 174.600 0.009 0.000 1.343 79 S CA -0.046 58.173 58.200 0.032 0.000 1.036 79 S CB 1.017 64.241 63.200 0.041 0.000 0.866 79 S HN 0.305 nan 8.310 nan 0.000 0.526 80 K N 2.360 122.764 120.400 0.006 0.000 2.063 80 K HA -0.171 4.149 4.320 0.000 0.000 0.208 80 K C 1.829 178.432 176.600 0.006 0.000 1.048 80 K CA 2.075 58.363 56.287 0.002 0.000 0.928 80 K CB -0.185 32.315 32.500 -0.000 0.000 0.713 80 K HN 0.749 nan 8.250 nan 0.000 0.442 81 E N 0.105 120.312 120.200 0.011 0.000 2.038 81 E HA -0.223 4.127 4.350 0.000 0.000 0.195 81 E C 1.956 178.574 176.600 0.030 0.000 1.000 81 E CA 1.437 57.847 56.400 0.017 0.000 0.803 81 E CB -0.182 29.528 29.700 0.016 0.000 0.750 81 E HN 0.290 nan 8.360 nan 0.000 0.448 82 N N 0.152 118.870 118.700 0.030 0.000 2.188 82 N HA -0.079 4.661 4.740 0.000 0.000 0.184 82 N C 1.727 177.293 175.510 0.094 0.000 1.018 82 N CA 1.125 54.217 53.050 0.070 0.000 0.858 82 N CB 0.016 38.507 38.487 0.008 0.000 0.989 82 N HN -0.079 nan 8.380 nan 0.000 0.426 83 S N -0.287 115.412 115.700 -0.001 0.000 2.402 83 S HA -0.013 4.457 4.470 0.000 0.000 0.229 83 S C 1.944 176.522 174.600 -0.037 0.000 1.021 83 S CA 0.920 59.088 58.200 -0.054 0.000 0.974 83 S CB -0.351 62.820 63.200 -0.048 0.000 0.800 83 S HN 0.545 nan 8.310 nan 0.000 0.484 84 A N 1.148 123.969 122.820 0.001 0.000 1.898 84 A HA -0.026 4.294 4.320 0.000 0.000 0.216 84 A C 2.310 179.908 177.584 0.023 0.000 1.181 84 A CA 1.365 53.405 52.037 0.005 0.000 0.620 84 A CB -0.852 18.156 19.000 0.012 0.000 0.819 84 A HN 0.339 nan 8.150 nan 0.000 0.442 85 V N -0.065 119.894 119.914 0.075 0.000 2.295 85 V HA -0.259 3.861 4.120 0.000 0.000 0.246 85 V C 3.054 179.212 176.094 0.105 0.000 1.049 85 V CA 1.998 64.378 62.300 0.132 0.000 1.024 85 V CB -1.257 30.706 31.823 0.234 0.000 0.648 85 V HN 0.613 nan 8.190 nan 0.000 0.447 86 A N -0.040 122.777 122.820 -0.004 0.000 1.902 86 A HA -0.089 4.232 4.320 0.000 0.000 0.217 86 A C 2.417 179.891 177.584 -0.185 0.000 1.181 86 A CA 2.020 53.848 52.037 -0.348 0.000 0.623 86 A CB -0.780 17.753 19.000 -0.777 0.000 0.818 86 A HN 0.571 nan 8.150 nan 0.000 0.443 87 A N -0.442 122.311 122.820 -0.112 0.000 1.933 87 A HA -0.129 4.191 4.320 0.000 0.000 0.218 87 A C 2.077 179.637 177.584 -0.039 0.000 1.175 87 A CA 1.668 53.663 52.037 -0.070 0.000 0.628 87 A CB -0.347 18.624 19.000 -0.048 0.000 0.814 87 A HN 0.357 nan 8.150 nan 0.000 0.444 88 K N -0.277 120.111 120.400 -0.019 0.000 2.103 88 K HA -0.131 4.189 4.320 0.000 0.000 0.207 88 K C 1.189 177.788 176.600 -0.001 0.000 1.048 88 K CA 1.407 57.693 56.287 -0.001 0.000 0.930 88 K CB -0.156 32.354 32.500 0.017 0.000 0.716 88 K HN 0.427 nan 8.250 nan 0.000 0.444 89 E N -0.640 119.556 120.200 -0.006 0.000 2.465 89 E HA 0.092 4.442 4.350 0.000 0.000 0.191 89 E C 0.355 176.943 176.600 -0.020 0.000 1.053 89 E CA 0.215 56.614 56.400 -0.002 0.000 0.869 89 E CB 0.274 29.985 29.700 0.017 0.000 0.977 89 E HN 0.422 nan 8.360 nan 0.000 0.483 90 G N 0.708 109.489 108.800 -0.033 0.000 2.225 90 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 90 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 90 G C -0.473 174.395 174.900 -0.053 0.000 1.060 90 G CA 0.013 45.093 45.100 -0.033 0.000 0.833 90 G HN 0.092 nan 8.290 nan 0.000 0.498 91 L N -0.011 121.153 121.223 -0.098 0.000 2.342 91 L HA 0.916 5.256 4.340 0.000 0.000 0.271 91 L C 0.415 177.192 176.870 -0.156 0.000 1.008 91 L CA -0.712 54.043 54.840 -0.143 0.000 0.818 91 L CB 1.921 43.828 42.059 -0.253 0.000 1.296 91 L HN 0.646 nan 8.230 nan 0.000 0.427 92 A N 3.710 126.461 122.820 -0.114 0.000 2.331 92 A HA 0.830 5.150 4.320 0.000 0.000 0.320 92 A C -0.935 176.611 177.584 -0.065 0.000 1.138 92 A CA -0.501 51.486 52.037 -0.082 0.000 0.790 92 A CB 0.692 19.673 19.000 -0.032 0.000 1.206 92 A HN 0.624 nan 8.150 nan 0.000 0.470 93 L N 1.625 122.813 121.223 -0.058 0.000 2.325 93 L HA 0.649 4.989 4.340 0.000 0.000 0.279 93 L C 0.208 177.172 176.870 0.157 0.000 1.054 93 L CA -0.290 54.580 54.840 0.049 0.000 0.804 93 L CB 1.788 43.797 42.059 -0.085 0.000 1.200 93 L HN 0.664 nan 8.230 nan 0.000 0.436 94 S N 0.855 116.724 115.700 0.282 0.000 2.546 94 S HA 0.650 5.121 4.470 0.000 0.000 0.274 94 S C -1.054 173.680 174.600 0.223 0.000 1.121 94 S CA -0.593 57.730 58.200 0.205 0.000 0.887 94 S CB 2.176 65.446 63.200 0.117 0.000 1.094 94 S HN 0.586 nan 8.310 nan 0.000 0.474 95 S N 2.131 117.896 115.700 0.110 0.000 2.566 95 S HA 0.522 4.992 4.470 0.000 0.000 0.273 95 S C -1.847 172.699 174.600 -0.090 0.000 1.157 95 S CA -0.771 57.386 58.200 -0.072 0.000 0.938 95 S CB 0.892 64.076 63.200 -0.027 0.000 1.087 95 S HN 0.775 nan 8.310 nan 0.000 0.474 96 N N 4.973 123.577 118.700 -0.160 0.000 2.346 96 N HA 0.398 5.138 4.740 0.000 0.000 0.289 96 N C -1.315 174.080 175.510 -0.192 0.000 1.027 96 N CA -0.583 52.399 53.050 -0.113 0.000 0.864 96 N CB 0.827 39.304 38.487 -0.016 0.000 1.370 96 N HN 0.498 nan 8.380 nan 0.000 0.481 97 I N 2.183 122.637 120.570 -0.192 0.000 2.321 97 I HA 0.253 4.423 4.170 0.000 0.000 0.291 97 I C 0.657 176.584 176.117 -0.316 0.000 0.998 97 I CA -0.205 60.963 61.300 -0.219 0.000 1.227 97 I CB 0.632 38.547 38.000 -0.143 0.000 1.368 97 I HN 0.442 nan 8.210 nan 0.000 0.466 98 S N 5.430 120.839 115.700 -0.485 0.000 2.801 98 S HA 0.531 5.001 4.470 0.000 0.000 0.312 98 S C 1.202 175.591 174.600 -0.352 0.000 1.112 98 S CA -0.514 57.358 58.200 -0.545 0.000 0.943 98 S CB 1.686 64.162 63.200 -1.207 0.000 1.269 98 S HN 0.621 nan 8.310 nan 0.000 0.558 99 R N 0.040 120.388 120.500 -0.253 0.000 2.080 99 R HA 0.106 4.446 4.340 0.000 0.000 0.222 99 R C 0.690 176.935 176.300 -0.092 0.000 1.107 99 R CA 1.344 57.329 56.100 -0.193 0.000 0.980 99 R CB -0.194 29.925 30.300 -0.302 0.000 0.879 99 R HN 0.555 nan 8.270 nan 0.000 0.439 100 D N -0.469 119.942 120.400 0.019 0.000 2.355 100 D HA 0.046 4.686 4.640 0.000 0.000 0.206 100 D C 0.341 176.782 176.300 0.234 0.000 1.010 100 D CA 0.563 54.653 54.000 0.150 0.000 0.875 100 D CB 0.424 41.386 40.800 0.270 0.000 0.966 100 D HN 0.075 nan 8.370 nan 0.000 0.512 101 F N -0.441 119.561 119.950 0.088 0.000 2.664 101 F HA 0.683 5.210 4.527 0.000 0.000 0.329 101 F C -0.882 174.974 175.800 0.094 0.000 1.090 101 F CA -1.183 56.875 58.000 0.097 0.000 0.978 101 F CB 1.567 40.607 39.000 0.066 0.000 1.378 101 F HN -0.395 nan 8.300 nan 0.000 0.495 102 Q N 1.448 121.453 119.800 0.340 0.000 2.284 102 Q HA 0.547 4.887 4.340 0.000 0.000 0.269 102 Q C -1.743 174.352 176.000 0.159 0.000 1.026 102 Q CA -0.676 55.233 55.803 0.177 0.000 0.831 102 Q CB 2.342 31.285 28.738 0.342 0.000 1.322 102 Q HN 1.048 nan 8.270 nan 0.000 0.419 103 S N 2.179 117.804 115.700 -0.125 0.000 2.568 103 S HA 0.734 5.204 4.470 0.000 0.000 0.293 103 S C -1.457 172.729 174.600 -0.690 0.000 1.089 103 S CA -0.450 57.616 58.200 -0.223 0.000 0.945 103 S CB 1.096 64.284 63.200 -0.019 0.000 1.077 103 S HN 0.541 nan 8.310 nan 0.000 0.485 104 Y N 1.055 121.264 120.300 -0.152 0.000 2.344 104 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 104 Y C -0.497 175.354 175.900 -0.081 0.000 1.067 104 Y CA -0.730 57.175 58.100 -0.325 0.000 1.247 104 Y CB 1.139 39.262 38.460 -0.562 0.000 1.113 104 Y HN 0.626 nan 8.280 nan 0.000 0.465 105 I N 3.379 124.050 120.570 0.168 0.000 2.603 105 I HA 0.669 4.839 4.170 0.000 0.000 0.300 105 I C -0.850 175.435 176.117 0.280 0.000 1.017 105 I CA -1.382 60.033 61.300 0.193 0.000 1.098 105 I CB 2.124 40.183 38.000 0.100 0.000 1.279 105 I HN 0.142 nan 8.210 nan 0.000 0.437 106 V N 3.549 123.586 119.914 0.205 0.000 2.444 106 V HA 0.405 4.525 4.120 0.000 0.000 0.294 106 V C -0.194 175.937 176.094 0.062 0.000 1.022 106 V CA -0.451 61.924 62.300 0.125 0.000 0.850 106 V CB 1.608 33.505 31.823 0.123 0.000 0.992 106 V HN 0.768 nan 8.190 nan 0.000 0.426 107 S N 3.050 118.765 115.700 0.024 0.000 2.549 107 S HA 0.909 5.379 4.470 0.000 0.000 0.297 107 S C -0.050 174.549 174.600 -0.003 0.000 1.115 107 S CA -0.509 57.702 58.200 0.018 0.000 1.059 107 S CB 1.813 65.026 63.200 0.021 0.000 1.046 107 S HN 1.107 nan 8.310 nan 0.000 0.506 108 S N 1.336 117.042 115.700 0.010 0.000 2.636 108 S HA 0.571 5.041 4.470 0.000 0.000 0.268 108 S C -1.088 173.525 174.600 0.021 0.000 1.159 108 S CA -1.037 57.167 58.200 0.007 0.000 0.815 108 S CB 0.056 63.260 63.200 0.006 0.000 1.130 108 S HN 0.475 nan 8.310 nan 0.000 0.471 109 L N 1.982 123.218 121.223 0.023 0.000 2.473 109 L HA 0.301 4.641 4.340 0.000 0.000 0.268 109 L C -0.939 175.953 176.870 0.035 0.000 1.215 109 L CA -1.892 52.968 54.840 0.034 0.000 0.823 109 L CB 0.378 42.456 42.059 0.032 0.000 1.099 109 L HN 0.626 nan 8.230 nan 0.000 0.483 110 P HA -0.166 nan 4.420 nan 0.000 0.217 110 P C 1.130 178.452 177.300 0.035 0.000 1.148 110 P CA 1.581 64.704 63.100 0.039 0.000 0.828 110 P CB 0.116 31.840 31.700 0.040 0.000 0.783 111 G N -0.718 108.101 108.800 0.032 0.000 2.813 111 G HA2 -0.054 3.906 3.960 0.000 0.000 0.209 111 G HA3 -0.054 3.906 3.960 0.000 0.000 0.209 111 G C 1.076 175.991 174.900 0.026 0.000 1.150 111 G CA 0.158 45.274 45.100 0.027 0.000 0.785 111 G HN 0.252 nan 8.290 nan 0.000 0.535 112 S N -0.322 115.394 115.700 0.027 0.000 2.561 112 S HA 0.101 4.572 4.470 0.000 0.000 0.245 112 S C 1.807 176.427 174.600 0.032 0.000 1.001 112 S CA 0.209 58.425 58.200 0.027 0.000 1.002 112 S CB 0.527 63.739 63.200 0.021 0.000 0.805 112 S HN 0.345 nan 8.310 nan 0.000 0.458 113 T N 2.087 116.661 114.554 0.034 0.000 2.881 113 T HA -0.158 4.192 4.350 0.000 0.000 0.270 113 T C 1.002 175.729 174.700 0.044 0.000 1.068 113 T CA 1.935 64.059 62.100 0.039 0.000 1.131 113 T CB -0.371 68.519 68.868 0.036 0.000 0.871 113 T HN 0.462 nan 8.240 nan 0.000 0.479 114 D N 0.262 120.685 120.400 0.039 0.000 2.144 114 D HA -0.009 4.631 4.640 0.000 0.000 0.200 114 D C 2.147 178.482 176.300 0.059 0.000 0.978 114 D CA 0.751 54.776 54.000 0.042 0.000 0.833 114 D CB -0.121 40.698 40.800 0.032 0.000 0.961 114 D HN 0.219 nan 8.370 nan 0.000 0.470 115 K N 0.421 120.856 120.400 0.058 0.000 2.211 115 K HA 0.067 4.388 4.320 0.000 0.000 0.203 115 K C 1.862 178.529 176.600 0.111 0.000 1.050 115 K CA 0.612 56.944 56.287 0.076 0.000 0.945 115 K CB -0.103 32.429 32.500 0.054 0.000 0.732 115 K HN -0.040 nan 8.250 nan 0.000 0.451 116 S N 0.366 116.123 115.700 0.095 0.000 2.371 116 S HA -0.018 4.452 4.470 0.000 0.000 0.224 116 S C 1.737 176.449 174.600 0.188 0.000 1.029 116 S CA 0.909 59.184 58.200 0.124 0.000 0.978 116 S CB -0.189 63.062 63.200 0.086 0.000 0.833 116 S HN 0.203 nan 8.310 nan 0.000 0.466 117 L N 1.504 122.807 121.223 0.134 0.000 2.093 117 L HA -0.132 4.208 4.340 0.000 0.000 0.208 117 L C 1.990 178.943 176.870 0.137 0.000 1.085 117 L CA 0.991 55.906 54.840 0.125 0.000 0.755 117 L CB -0.570 41.535 42.059 0.075 0.000 0.904 117 L HN 0.207 nan 8.230 nan 0.000 0.435 118 D N -0.465 120.014 120.400 0.133 0.000 2.178 118 D HA -0.206 4.434 4.640 0.000 0.000 0.202 118 D C 1.902 178.287 176.300 0.142 0.000 0.974 118 D CA 1.202 55.271 54.000 0.114 0.000 0.841 118 D CB -0.072 40.787 40.800 0.098 0.000 0.953 118 D HN 0.253 nan 8.370 nan 0.000 0.478 119 F N 1.019 121.008 119.950 0.064 0.000 2.163 119 F HA -0.076 4.451 4.527 0.000 0.000 0.297 119 F C 2.058 177.927 175.800 0.116 0.000 1.094 119 F CA 0.588 58.629 58.000 0.068 0.000 1.290 119 F CB -0.009 39.027 39.000 0.060 0.000 1.017 119 F HN -0.143 nan 8.300 nan 0.000 0.483 120 L N 0.985 122.423 121.223 0.359 0.000 2.083 120 L HA -0.262 4.078 4.340 0.000 0.000 0.209 120 L C 2.184 179.188 176.870 0.224 0.000 1.083 120 L CA 1.729 56.779 54.840 0.350 0.000 0.752 120 L CB -1.378 40.867 42.059 0.311 0.000 0.899 120 L HN 0.340 nan 8.230 nan 0.000 0.433 121 N N -0.118 118.660 118.700 0.131 0.000 2.188 121 N HA -0.252 4.488 4.740 0.000 0.000 0.184 121 N C 1.795 177.323 175.510 0.030 0.000 1.018 121 N CA 1.313 54.415 53.050 0.087 0.000 0.858 121 N CB 0.081 38.604 38.487 0.060 0.000 0.989 121 N HN 0.521 nan 8.380 nan 0.000 0.426 122 Q N -0.015 119.752 119.800 -0.056 0.000 2.172 122 Q HA 0.013 4.354 4.340 0.000 0.000 0.200 122 Q C 1.595 177.478 176.000 -0.196 0.000 0.964 122 Q CA 1.007 56.728 55.803 -0.137 0.000 0.855 122 Q CB 0.138 28.744 28.738 -0.220 0.000 0.918 122 Q HN 0.238 nan 8.270 nan 0.000 0.444 123 S N -0.646 114.901 115.700 -0.255 0.000 2.414 123 S HA 0.013 4.483 4.470 0.000 0.000 0.227 123 S C 0.990 175.313 174.600 -0.461 0.000 1.022 123 S CA 0.815 58.805 58.200 -0.349 0.000 0.958 123 S CB 0.025 63.047 63.200 -0.298 0.000 0.797 123 S HN 0.379 nan 8.310 nan 0.000 0.493 124 F N -0.120 119.806 119.950 -0.040 0.000 2.549 124 F HA 0.414 4.941 4.527 0.000 0.000 0.275 124 F C 1.748 177.539 175.800 -0.015 0.000 0.990 124 F CA -0.130 57.843 58.000 -0.045 0.000 1.274 124 F CB -0.092 38.878 39.000 -0.051 0.000 1.064 124 F HN 0.049 nan 8.300 nan 0.000 0.715 125 I N -0.127 120.550 120.570 0.178 0.000 2.272 125 I HA -0.185 3.985 4.170 0.000 0.000 0.235 125 I C 2.456 178.604 176.117 0.052 0.000 1.071 125 I CA 1.081 62.442 61.300 0.101 0.000 1.374 125 I CB -0.647 37.402 38.000 0.081 0.000 1.121 125 I HN 0.108 nan 8.210 nan 0.000 0.420 126 Q N 0.814 120.631 119.800 0.029 0.000 2.077 126 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 126 Q C 0.350 176.349 176.000 -0.002 0.000 0.989 126 Q CA 1.570 57.377 55.803 0.007 0.000 0.853 126 Q CB 0.251 28.984 28.738 -0.009 0.000 0.907 126 Q HN 0.510 nan 8.270 nan 0.000 0.418 127 Q N -1.269 118.520 119.800 -0.018 0.000 2.423 127 Q HA 0.403 4.743 4.340 0.000 0.000 0.278 127 Q C -1.270 174.723 176.000 -0.013 0.000 1.097 127 Q CA -0.522 55.270 55.803 -0.018 0.000 0.809 127 Q CB 2.154 30.867 28.738 -0.042 0.000 1.391 127 Q HN -0.130 nan 8.270 nan 0.000 0.428 128 K N -0.027 120.387 120.400 0.024 0.000 3.253 128 K HA 0.478 4.798 4.320 0.000 0.000 0.171 128 K C -1.023 175.650 176.600 0.122 0.000 1.035 128 K CA 0.545 56.875 56.287 0.071 0.000 1.013 128 K CB 0.589 33.138 32.500 0.083 0.000 0.674 128 K HN 0.603 nan 8.250 nan 0.000 0.407 129 A N -0.711 122.157 122.820 0.080 0.000 2.654 129 A HA 0.171 4.491 4.320 0.000 0.000 0.203 129 A C 0.766 178.373 177.584 0.038 0.000 1.306 129 A CA -0.146 51.930 52.037 0.065 0.000 1.041 129 A CB 0.003 19.029 19.000 0.042 0.000 1.217 129 A HN 0.256 nan 8.150 nan 0.000 0.510 130 N N 0.499 119.217 118.700 0.029 0.000 2.216 130 N HA -0.018 4.722 4.740 0.000 0.000 0.183 130 N C 1.352 176.876 175.510 0.024 0.000 1.017 130 N CA 1.299 54.357 53.050 0.014 0.000 0.861 130 N CB -0.031 38.453 38.487 -0.005 0.000 0.986 130 N HN 0.452 nan 8.380 nan 0.000 0.428 131 L N 0.936 122.185 121.223 0.043 0.000 2.395 131 L HA 0.034 4.374 4.340 0.000 0.000 0.218 131 L C 1.296 178.202 176.870 0.060 0.000 1.130 131 L CA 0.441 55.317 54.840 0.059 0.000 0.826 131 L CB -0.084 42.036 42.059 0.102 0.000 0.941 131 L HN 0.089 nan 8.230 nan 0.000 0.451 132 L N 0.261 121.511 121.223 0.045 0.000 2.805 132 L HA 0.134 4.474 4.340 0.000 0.000 0.237 132 L C 0.926 177.800 176.870 0.007 0.000 1.252 132 L CA -0.444 54.402 54.840 0.010 0.000 1.064 132 L CB -0.543 41.491 42.059 -0.043 0.000 1.361 132 L HN 0.196 nan 8.230 nan 0.000 0.474 133 S N -2.331 113.390 115.700 0.036 0.000 2.592 133 S HA 0.186 4.656 4.470 0.000 0.000 0.271 133 S C 1.360 175.998 174.600 0.064 0.000 1.326 133 S CA -0.567 57.651 58.200 0.030 0.000 1.024 133 S CB 1.825 65.041 63.200 0.026 0.000 0.921 133 S HN 0.193 nan 8.310 nan 0.000 0.527 134 S N 2.264 117.992 115.700 0.046 0.000 2.372 134 S HA -0.160 4.310 4.470 0.000 0.000 0.227 134 S C 2.192 176.850 174.600 0.097 0.000 1.044 134 S CA 1.952 60.198 58.200 0.076 0.000 1.050 134 S CB -0.798 62.426 63.200 0.040 0.000 0.901 134 S HN 0.792 nan 8.310 nan 0.000 0.447 135 S N 1.453 117.187 115.700 0.056 0.000 2.356 135 S HA -0.104 4.366 4.470 0.000 0.000 0.223 135 S C 1.812 176.433 174.600 0.035 0.000 1.032 135 S CA 1.286 59.508 58.200 0.038 0.000 1.005 135 S CB -0.535 62.678 63.200 0.022 0.000 0.867 135 S HN 0.515 nan 8.310 nan 0.000 0.449 136 N N 0.719 119.448 118.700 0.049 0.000 2.171 136 N HA -0.011 4.729 4.740 0.000 0.000 0.184 136 N C 1.436 176.969 175.510 0.038 0.000 1.021 136 N CA 0.935 54.008 53.050 0.037 0.000 0.854 136 N CB -0.403 38.111 38.487 0.044 0.000 0.994 136 N HN 0.338 nan 8.380 nan 0.000 0.426 137 F N 1.787 121.705 119.950 -0.053 0.000 2.075 137 F HA -0.078 4.449 4.527 0.000 0.000 0.297 137 F C 2.166 177.928 175.800 -0.062 0.000 1.113 137 F CA 1.426 59.380 58.000 -0.076 0.000 1.218 137 F CB -0.283 38.663 39.000 -0.090 0.000 0.984 137 F HN 0.008 nan 8.300 nan 0.000 0.472 138 E N 0.653 120.825 120.200 -0.046 0.000 2.118 138 E HA -0.206 4.144 4.350 0.000 0.000 0.195 138 E C 2.379 178.873 176.600 -0.177 0.000 0.992 138 E CA 1.248 57.569 56.400 -0.132 0.000 0.804 138 E CB -0.916 28.792 29.700 0.013 0.000 0.741 138 E HN 0.518 nan 8.360 nan 0.000 0.458 139 A N 0.612 123.362 122.820 -0.116 0.000 1.897 139 A HA -0.114 4.206 4.320 0.000 0.000 0.215 139 A C 2.459 179.963 177.584 -0.134 0.000 1.181 139 A CA 1.875 53.853 52.037 -0.097 0.000 0.620 139 A CB -0.748 18.220 19.000 -0.053 0.000 0.821 139 A HN 0.227 nan 8.150 nan 0.000 0.443 140 T N -0.317 114.133 114.554 -0.173 0.000 2.737 140 T HA -0.131 4.220 4.350 0.000 0.000 0.265 140 T C 2.006 176.553 174.700 -0.256 0.000 1.038 140 T CA 1.630 63.623 62.100 -0.179 0.000 1.144 140 T CB -0.195 68.574 68.868 -0.165 0.000 0.866 140 T HN 0.589 nan 8.240 nan 0.000 0.434 141 K N 1.132 121.262 120.400 -0.450 0.000 2.103 141 K HA -0.159 4.161 4.320 0.000 0.000 0.207 141 K C 2.336 178.782 176.600 -0.257 0.000 1.048 141 K CA 1.453 57.462 56.287 -0.464 0.000 0.930 141 K CB -0.099 31.939 32.500 -0.770 0.000 0.716 141 K HN 0.192 nan 8.250 nan 0.000 0.444 142 K N -0.056 120.219 120.400 -0.208 0.000 2.097 142 K HA -0.071 4.249 4.320 0.000 0.000 0.205 142 K C 2.000 178.541 176.600 -0.098 0.000 1.050 142 K CA 1.503 57.714 56.287 -0.126 0.000 0.938 142 K CB 0.040 32.481 32.500 -0.099 0.000 0.718 142 K HN 0.048 nan 8.250 nan 0.000 0.442 143 S N 0.379 116.018 115.700 -0.101 0.000 2.355 143 S HA -0.115 4.355 4.470 0.000 0.000 0.222 143 S C 1.945 176.502 174.600 -0.070 0.000 1.031 143 S CA 1.297 59.453 58.200 -0.073 0.000 0.993 143 S CB -0.147 63.016 63.200 -0.062 0.000 0.859 143 S HN 0.396 nan 8.310 nan 0.000 0.453 144 V N -0.028 119.831 119.914 -0.092 0.000 2.515 144 V HA -0.040 4.080 4.120 0.000 0.000 0.250 144 V C 2.060 178.107 176.094 -0.078 0.000 1.058 144 V CA 1.188 63.437 62.300 -0.086 0.000 1.064 144 V CB -0.861 30.900 31.823 -0.103 0.000 0.675 144 V HN 0.289 nan 8.190 nan 0.000 0.461 145 L N 0.462 121.635 121.223 -0.083 0.000 2.083 145 L HA -0.030 4.310 4.340 0.000 0.000 0.209 145 L C 2.490 179.335 176.870 -0.041 0.000 1.083 145 L CA 2.235 57.037 54.840 -0.063 0.000 0.752 145 L CB -1.092 40.926 42.059 -0.068 0.000 0.899 145 L HN 0.460 nan 8.230 nan 0.000 0.433 146 K N -0.689 119.686 120.400 -0.041 0.000 2.062 146 K HA -0.107 4.213 4.320 0.000 0.000 0.205 146 K C 2.053 178.644 176.600 -0.015 0.000 1.051 146 K CA 1.321 57.593 56.287 -0.026 0.000 0.941 146 K CB -0.102 32.380 32.500 -0.028 0.000 0.719 146 K HN 0.397 nan 8.250 nan 0.000 0.440 147 Q N -0.364 119.422 119.800 -0.023 0.000 2.050 147 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 147 Q C 1.996 178.004 176.000 0.014 0.000 0.980 147 Q CA 1.768 57.563 55.803 -0.012 0.000 0.840 147 Q CB -0.107 28.609 28.738 -0.036 0.000 0.898 147 Q HN 0.093 nan 8.270 nan 0.000 0.424 148 V N 0.961 120.869 119.914 -0.011 0.000 2.427 148 V HA -0.278 3.842 4.120 0.000 0.000 0.248 148 V C 2.290 178.432 176.094 0.079 0.000 1.051 148 V CA 2.000 64.309 62.300 0.015 0.000 1.048 148 V CB -0.594 31.205 31.823 -0.040 0.000 0.666 148 V HN 0.418 nan 8.190 nan 0.000 0.456 149 Q N -0.490 119.332 119.800 0.037 0.000 2.119 149 Q HA -0.243 4.098 4.340 0.000 0.000 0.201 149 Q C 2.073 178.093 176.000 0.032 0.000 0.972 149 Q CA 1.794 57.616 55.803 0.032 0.000 0.847 149 Q CB -0.141 28.602 28.738 0.008 0.000 0.903 149 Q HN 0.651 nan 8.270 nan 0.000 0.433 150 D N -0.511 119.910 120.400 0.035 0.000 2.097 150 D HA -0.145 4.495 4.640 0.000 0.000 0.197 150 D C 1.682 177.990 176.300 0.014 0.000 0.984 150 D CA 0.942 54.950 54.000 0.013 0.000 0.826 150 D CB -0.114 40.695 40.800 0.015 0.000 0.973 150 D HN 0.253 nan 8.370 nan 0.000 0.460 151 F N 2.094 121.992 119.950 -0.087 0.000 2.091 151 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 151 F C 2.304 178.037 175.800 -0.112 0.000 1.103 151 F CA 1.547 59.484 58.000 -0.105 0.000 1.228 151 F CB -0.126 38.823 39.000 -0.084 0.000 0.984 151 F HN -0.168 nan 8.300 nan 0.000 0.477 152 E N 0.366 120.592 120.200 0.043 0.000 2.110 152 E HA -0.173 4.177 4.350 0.000 0.000 0.193 152 E C 1.729 178.263 176.600 -0.110 0.000 0.988 152 E CA 1.652 58.031 56.400 -0.034 0.000 0.804 152 E CB -0.351 29.401 29.700 0.087 0.000 0.745 152 E HN 0.458 nan 8.360 nan 0.000 0.458 153 D N -1.012 119.329 120.400 -0.098 0.000 2.271 153 D HA 0.028 4.668 4.640 0.000 0.000 0.206 153 D C 0.980 177.169 176.300 -0.185 0.000 0.967 153 D CA 0.562 54.513 54.000 -0.083 0.000 0.867 153 D CB 0.132 40.907 40.800 -0.041 0.000 0.960 153 D HN 0.148 nan 8.370 nan 0.000 0.509 154 N N -0.296 118.194 118.700 -0.351 0.000 2.360 154 N HA -0.058 4.682 4.740 0.000 0.000 0.211 154 N C -0.092 174.875 175.510 -0.906 0.000 1.147 154 N CA 0.038 52.755 53.050 -0.554 0.000 0.866 154 N CB 0.816 39.138 38.487 -0.275 0.000 1.206 154 N HN -0.038 nan 8.380 nan 0.000 0.478 155 D N 1.106 121.046 120.400 -0.767 0.000 2.558 155 D HA 0.084 4.725 4.640 0.000 0.000 0.221 155 D C 0.789 176.580 176.300 -0.848 0.000 1.143 155 D CA -0.156 53.400 54.000 -0.740 0.000 1.010 155 D CB -0.044 40.382 40.800 -0.624 0.000 1.068 155 D HN 0.269 nan 8.370 nan 0.000 0.511 156 H N 1.594 120.251 119.070 -0.689 0.000 2.293 156 H HA -0.067 4.489 4.556 0.000 0.000 0.300 156 H C -0.705 174.224 175.328 -0.665 0.000 1.082 156 H CA 1.320 56.834 56.048 -0.891 0.000 1.308 156 H CB -0.664 28.052 29.762 -1.743 0.000 1.375 156 H HN 0.388 nan 8.280 nan 0.000 0.495 157 P HA -0.142 nan 4.420 nan 0.000 0.215 157 P C 0.705 177.978 177.300 -0.044 0.000 1.153 157 P CA 1.455 64.503 63.100 -0.088 0.000 0.853 157 P CB 0.209 31.950 31.700 0.068 0.000 0.788 158 N N -0.296 118.340 118.700 -0.107 0.000 2.300 158 N HA -0.087 4.653 4.740 0.000 0.000 0.179 158 N C 2.067 177.591 175.510 0.024 0.000 1.016 158 N CA 0.585 53.645 53.050 0.016 0.000 0.876 158 N CB -0.517 38.058 38.487 0.148 0.000 0.979 158 N HN 0.236 nan 8.380 nan 0.000 0.432 159 R N 1.207 121.528 120.500 -0.298 0.000 2.075 159 R HA -0.017 4.324 4.340 0.000 0.000 0.232 159 R C 1.683 178.075 176.300 0.153 0.000 1.126 159 R CA 0.991 56.974 56.100 -0.196 0.000 0.963 159 R CB -0.178 29.869 30.300 -0.421 0.000 0.858 159 R HN -0.083 nan 8.270 nan 0.000 0.435 160 V N 1.514 121.469 119.914 0.068 0.000 2.358 160 V HA -0.212 3.908 4.120 0.000 0.000 0.246 160 V C 2.293 178.502 176.094 0.192 0.000 1.047 160 V CA 1.374 63.758 62.300 0.140 0.000 1.035 160 V CB -0.436 31.450 31.823 0.104 0.000 0.658 160 V HN 0.326 nan 8.190 nan 0.000 0.452 161 L N 0.171 121.491 121.223 0.162 0.000 2.141 161 L HA -0.118 4.222 4.340 0.000 0.000 0.209 161 L C 2.295 179.340 176.870 0.291 0.000 1.094 161 L CA 1.966 56.917 54.840 0.185 0.000 0.763 161 L CB -0.560 41.570 42.059 0.118 0.000 0.908 161 L HN 0.312 nan 8.230 nan 0.000 0.437 162 E N -1.108 119.230 120.200 0.230 0.000 2.106 162 E HA -0.214 4.137 4.350 0.000 0.000 0.192 162 E C 2.070 178.738 176.600 0.113 0.000 0.984 162 E CA 1.405 57.895 56.400 0.149 0.000 0.806 162 E CB -0.125 29.643 29.700 0.112 0.000 0.750 162 E HN 0.656 nan 8.360 nan 0.000 0.458 163 H N -0.524 118.632 119.070 0.144 0.000 2.462 163 H HA 0.038 4.594 4.556 0.000 0.000 0.292 163 H C 1.889 177.282 175.328 0.109 0.000 1.049 163 H CA 1.038 57.150 56.048 0.106 0.000 1.334 163 H CB 0.092 29.895 29.762 0.070 0.000 1.404 163 H HN 0.129 nan 8.280 nan 0.000 0.544 164 L N 0.019 121.384 121.223 0.238 0.000 2.017 164 L HA -0.244 4.096 4.340 0.000 0.000 0.208 164 L C 1.684 178.601 176.870 0.079 0.000 1.073 164 L CA 1.803 56.730 54.840 0.146 0.000 0.745 164 L CB -0.230 41.913 42.059 0.139 0.000 0.894 164 L HN 0.417 nan 8.230 nan 0.000 0.432 165 H N -1.512 117.631 119.070 0.121 0.000 2.353 165 H HA -0.159 4.397 4.556 0.000 0.000 0.300 165 H C 2.572 177.977 175.328 0.129 0.000 1.090 165 H CA 1.725 57.882 56.048 0.182 0.000 1.327 165 H CB -0.109 29.753 29.762 0.166 0.000 1.383 165 H HN 0.281 nan 8.280 nan 0.000 0.508 166 S N -0.984 114.826 115.700 0.183 0.000 2.368 166 S HA -0.214 4.256 4.470 0.000 0.000 0.225 166 S C 2.349 176.981 174.600 0.052 0.000 1.030 166 S CA 1.873 60.125 58.200 0.088 0.000 0.999 166 S CB -0.464 62.743 63.200 0.013 0.000 0.844 166 S HN 0.534 nan 8.310 nan 0.000 0.459 167 T N 0.505 115.076 114.554 0.029 0.000 2.894 167 T HA 0.229 4.579 4.350 0.000 0.000 0.258 167 T C 1.880 176.468 174.700 -0.187 0.000 1.043 167 T CA 1.297 63.370 62.100 -0.045 0.000 1.141 167 T CB -0.619 68.237 68.868 -0.020 0.000 0.873 167 T HN 0.444 nan 8.240 nan 0.000 0.449 168 A N 0.223 122.865 122.820 -0.297 0.000 1.908 168 A HA 0.099 4.420 4.320 0.000 0.000 0.218 168 A C 1.406 178.527 177.584 -0.772 0.000 1.181 168 A CA 1.245 52.842 52.037 -0.733 0.000 0.627 168 A CB -0.688 17.829 19.000 -0.805 0.000 0.818 168 A HN 0.637 nan 8.150 nan 0.000 0.445 169 F N 0.662 120.575 119.950 -0.062 0.000 2.772 169 F HA 0.171 4.698 4.527 0.000 0.000 0.302 169 F C 0.721 176.510 175.800 -0.019 0.000 1.136 169 F CA -0.667 57.327 58.000 -0.010 0.000 1.322 169 F CB 0.056 39.088 39.000 0.052 0.000 0.967 169 F HN 0.329 nan 8.300 nan 0.000 0.513 170 Q N 0.244 120.079 119.800 0.059 0.000 2.326 170 Q HA -0.096 4.244 4.340 0.000 0.000 0.314 170 Q C 0.075 176.104 176.000 0.049 0.000 1.091 170 Q CA 0.660 56.486 55.803 0.037 0.000 0.974 170 Q CB -0.125 28.606 28.738 -0.012 0.000 1.220 170 Q HN 0.603 nan 8.270 nan 0.000 0.398 171 N N -0.388 118.334 118.700 0.037 0.000 2.741 171 N HA -0.176 4.564 4.740 0.000 0.000 0.251 171 N C -1.178 174.362 175.510 0.051 0.000 1.112 171 N CA 1.114 54.185 53.050 0.035 0.000 0.750 171 N CB -0.897 37.608 38.487 0.030 0.000 1.119 171 N HN 0.720 nan 8.380 nan 0.000 0.561 172 T N -1.425 113.169 114.554 0.066 0.000 2.903 172 T HA 0.356 4.706 4.350 0.000 0.000 0.299 172 T C -1.851 172.869 174.700 0.033 0.000 1.093 172 T CA -1.572 60.569 62.100 0.068 0.000 1.002 172 T CB 2.144 71.088 68.868 0.127 0.000 1.127 172 T HN -0.336 nan 8.240 nan 0.000 0.488 173 P HA -0.097 nan 4.420 nan 0.000 0.216 173 P C 1.398 178.647 177.300 -0.086 0.000 1.157 173 P CA 0.667 63.746 63.100 -0.036 0.000 0.880 173 P CB 0.143 31.822 31.700 -0.036 0.000 0.791 174 L N -0.494 120.635 121.223 -0.156 0.000 2.549 174 L HA -0.078 4.262 4.340 0.000 0.000 0.230 174 L C 2.009 178.860 176.870 -0.032 0.000 1.162 174 L CA 1.687 56.367 54.840 -0.267 0.000 0.834 174 L CB -1.596 40.029 42.059 -0.723 0.000 0.947 174 L HN 0.047 nan 8.230 nan 0.000 0.452 175 S N -2.179 113.563 115.700 0.070 0.000 2.496 175 S HA 0.033 4.503 4.470 0.000 0.000 0.224 175 S C 0.807 175.415 174.600 0.012 0.000 0.996 175 S CA -0.271 58.003 58.200 0.123 0.000 0.927 175 S CB -0.241 63.026 63.200 0.112 0.000 0.774 175 S HN 0.090 nan 8.310 nan 0.000 0.524 176 L N 4.174 125.367 121.223 -0.051 0.000 2.360 176 L HA 0.420 4.760 4.340 0.000 0.000 0.276 176 L C -2.133 174.654 176.870 -0.137 0.000 1.121 176 L CA -2.250 52.532 54.840 -0.097 0.000 0.845 176 L CB 0.057 42.054 42.059 -0.102 0.000 1.143 176 L HN 0.128 nan 8.230 nan 0.000 0.452 177 P HA 0.076 nan 4.420 nan 0.000 0.271 177 P C 0.676 177.854 177.300 -0.204 0.000 1.216 177 P CA -0.211 62.780 63.100 -0.182 0.000 0.771 177 P CB 0.458 32.057 31.700 -0.169 0.000 0.864 178 T N 1.849 116.259 114.554 -0.239 0.000 2.759 178 T HA -0.193 4.157 4.350 0.000 0.000 0.269 178 T C 1.468 176.029 174.700 -0.232 0.000 1.042 178 T CA 1.167 63.126 62.100 -0.236 0.000 1.140 178 T CB -0.484 68.235 68.868 -0.249 0.000 0.864 178 T HN 0.300 nan 8.240 nan 0.000 0.455 179 R N 1.420 121.752 120.500 -0.280 0.000 2.275 179 R HA 0.491 4.831 4.340 0.000 0.000 0.199 179 R C 1.551 177.734 176.300 -0.196 0.000 0.989 179 R CA 0.530 56.469 56.100 -0.267 0.000 1.016 179 R CB -0.579 29.483 30.300 -0.397 0.000 0.918 179 R HN 0.700 nan 8.270 nan 0.000 0.473 180 G N -0.190 108.502 108.800 -0.181 0.000 2.728 180 G HA2 -0.230 3.731 3.960 0.000 0.000 0.294 180 G HA3 -0.230 3.731 3.960 0.000 0.000 0.294 180 G C -0.351 174.479 174.900 -0.117 0.000 1.342 180 G CA -0.451 44.564 45.100 -0.142 0.000 0.866 180 G HN 0.309 nan 8.290 nan 0.000 0.534 181 T N -1.731 112.768 114.554 -0.092 0.000 2.932 181 T HA 0.692 5.043 4.350 0.000 0.000 0.289 181 T C 1.793 176.467 174.700 -0.044 0.000 1.039 181 T CA -0.091 61.972 62.100 -0.062 0.000 1.024 181 T CB 1.702 70.532 68.868 -0.064 0.000 1.090 181 T HN 0.894 nan 8.240 nan 0.000 0.496 182 L N 0.455 121.665 121.223 -0.022 0.000 2.042 182 L HA -0.123 4.217 4.340 0.000 0.000 0.210 182 L C 2.739 179.602 176.870 -0.011 0.000 1.076 182 L CA 1.605 56.436 54.840 -0.015 0.000 0.749 182 L CB -0.614 41.445 42.059 -0.000 0.000 0.893 182 L HN 0.719 nan 8.230 nan 0.000 0.432 183 E N 0.068 120.265 120.200 -0.006 0.000 2.031 183 E HA -0.185 4.165 4.350 0.000 0.000 0.193 183 E C 2.366 178.975 176.600 0.014 0.000 0.994 183 E CA 1.702 58.106 56.400 0.008 0.000 0.800 183 E CB -0.321 29.386 29.700 0.011 0.000 0.752 183 E HN 0.515 nan 8.360 nan 0.000 0.447 184 S N 0.103 115.800 115.700 -0.006 0.000 2.406 184 S HA -0.061 4.409 4.470 0.000 0.000 0.228 184 S C 1.877 176.478 174.600 0.002 0.000 1.020 184 S CA 0.385 58.589 58.200 0.007 0.000 0.965 184 S CB -0.260 62.916 63.200 -0.039 0.000 0.798 184 S HN 0.049 nan 8.310 nan 0.000 0.488 185 L N 3.228 124.438 121.223 -0.022 0.000 2.017 185 L HA -0.046 4.294 4.340 0.000 0.000 0.208 185 L C 2.757 179.617 176.870 -0.017 0.000 1.073 185 L CA 2.250 57.069 54.840 -0.033 0.000 0.745 185 L CB -1.202 40.824 42.059 -0.055 0.000 0.894 185 L HN 0.670 nan 8.230 nan 0.000 0.432 186 E N -1.781 118.413 120.200 -0.009 0.000 2.418 186 E HA -0.204 4.146 4.350 0.000 0.000 0.197 186 E C 1.473 178.090 176.600 0.028 0.000 1.026 186 E CA 0.971 57.371 56.400 -0.000 0.000 0.862 186 E CB -0.588 29.110 29.700 -0.003 0.000 0.799 186 E HN 0.581 nan 8.360 nan 0.000 0.518 187 N N 0.445 119.168 118.700 0.039 0.000 2.280 187 N HA 0.013 4.753 4.740 0.000 0.000 0.192 187 N C -0.392 175.158 175.510 0.066 0.000 1.109 187 N CA -0.268 52.813 53.050 0.053 0.000 0.855 187 N CB 0.311 38.835 38.487 0.062 0.000 0.974 187 N HN 0.052 nan 8.380 nan 0.000 0.482 188 L N 2.055 123.327 121.223 0.081 0.000 2.380 188 L HA 0.225 4.566 4.340 0.000 0.000 0.273 188 L C 0.247 177.246 176.870 0.215 0.000 1.138 188 L CA -0.212 54.697 54.840 0.115 0.000 0.832 188 L CB 1.225 43.345 42.059 0.103 0.000 1.124 188 L HN -0.074 nan 8.230 nan 0.000 0.454 189 V N 1.746 121.701 119.914 0.067 0.000 3.126 189 V HA 0.492 4.612 4.120 0.000 0.000 0.314 189 V C 0.944 176.739 176.094 -0.498 0.000 1.138 189 V CA -0.830 61.373 62.300 -0.162 0.000 1.034 189 V CB 1.437 33.181 31.823 -0.132 0.000 1.075 189 V HN 0.412 nan 8.190 nan 0.000 0.442 190 V N 1.137 120.476 119.914 -0.959 0.000 2.370 190 V HA -0.270 3.850 4.120 0.000 0.000 0.252 190 V C 2.957 178.844 176.094 -0.344 0.000 1.068 190 V CA 3.046 64.866 62.300 -0.800 0.000 1.061 190 V CB -1.407 30.023 31.823 -0.656 0.000 0.656 190 V HN 1.182 nan 8.190 nan 0.000 0.455 191 A N -0.217 122.466 122.820 -0.230 0.000 1.940 191 A HA -0.270 4.050 4.320 0.000 0.000 0.219 191 A C 2.013 179.571 177.584 -0.043 0.000 1.176 191 A CA 2.031 54.007 52.037 -0.103 0.000 0.631 191 A CB -0.563 18.391 19.000 -0.077 0.000 0.814 191 A HN 0.593 nan 8.150 nan 0.000 0.446 192 D N 0.032 120.402 120.400 -0.050 0.000 2.144 192 D HA -0.116 4.524 4.640 0.000 0.000 0.199 192 D C 1.937 178.286 176.300 0.081 0.000 0.984 192 D CA 0.827 54.841 54.000 0.024 0.000 0.834 192 D CB -0.227 40.583 40.800 0.018 0.000 0.955 192 D HN 0.276 nan 8.370 nan 0.000 0.465 193 L N 1.268 122.485 121.223 -0.011 0.000 2.017 193 L HA -0.137 4.203 4.340 0.000 0.000 0.208 193 L C 2.299 179.413 176.870 0.406 0.000 1.073 193 L CA 1.536 56.389 54.840 0.022 0.000 0.745 193 L CB -1.069 40.691 42.059 -0.499 0.000 0.894 193 L HN 0.105 nan 8.230 nan 0.000 0.432 194 E N -0.700 119.631 120.200 0.218 0.000 2.077 194 E HA -0.198 4.153 4.350 0.000 0.000 0.193 194 E C 2.325 179.015 176.600 0.150 0.000 0.989 194 E CA 1.394 57.933 56.400 0.231 0.000 0.800 194 E CB -0.084 29.676 29.700 0.101 0.000 0.746 194 E HN 0.304 nan 8.360 nan 0.000 0.452 195 S N 0.256 116.026 115.700 0.117 0.000 2.356 195 S HA -0.190 4.280 4.470 0.000 0.000 0.223 195 S C 1.751 176.401 174.600 0.083 0.000 1.032 195 S CA 1.033 59.279 58.200 0.077 0.000 1.005 195 S CB -0.291 62.956 63.200 0.078 0.000 0.867 195 S HN 0.326 nan 8.310 nan 0.000 0.449 196 F N 2.045 122.016 119.950 0.035 0.000 2.113 196 F HA 0.057 4.584 4.527 0.000 0.000 0.297 196 F C 2.365 178.008 175.800 -0.260 0.000 1.103 196 F CA 1.256 59.259 58.000 0.004 0.000 1.248 196 F CB -0.763 38.275 39.000 0.063 0.000 0.999 196 F HN 0.282 nan 8.300 nan 0.000 0.475 197 A N 0.519 123.203 122.820 -0.226 0.000 1.908 197 A HA -0.248 4.073 4.320 0.000 0.000 0.218 197 A C 2.005 179.325 177.584 -0.440 0.000 1.181 197 A CA 2.066 53.634 52.037 -0.781 0.000 0.627 197 A CB -0.951 17.866 19.000 -0.306 0.000 0.818 197 A HN 0.513 nan 8.150 nan 0.000 0.445 198 N N 0.232 118.804 118.700 -0.213 0.000 2.188 198 N HA -0.113 4.627 4.740 0.000 0.000 0.184 198 N C 1.321 176.682 175.510 -0.249 0.000 1.018 198 N CA 1.670 54.625 53.050 -0.159 0.000 0.858 198 N CB -0.637 37.800 38.487 -0.085 0.000 0.989 198 N HN 0.706 nan 8.380 nan 0.000 0.426 199 N N -0.790 117.690 118.700 -0.367 0.000 2.416 199 N HA 0.023 4.763 4.740 0.000 0.000 0.177 199 N C 1.029 176.019 175.510 -0.867 0.000 1.036 199 N CA 0.599 53.319 53.050 -0.550 0.000 0.901 199 N CB 0.227 38.374 38.487 -0.567 0.000 0.976 199 N HN 0.374 nan 8.380 nan 0.000 0.444 200 H N -1.394 117.309 119.070 -0.611 0.000 3.091 200 H HA 0.164 4.720 4.556 0.000 0.000 0.249 200 H C -0.119 174.997 175.328 -0.353 0.000 0.985 200 H CA -0.090 55.634 56.048 -0.541 0.000 1.177 200 H CB 0.363 29.602 29.762 -0.871 0.000 1.456 200 H HN 0.138 nan 8.280 nan 0.000 0.467 201 F N 2.920 122.522 119.950 -0.579 0.000 2.659 201 F HA 0.206 4.734 4.527 0.000 0.000 0.360 201 F C 0.053 175.671 175.800 -0.305 0.000 1.218 201 F CA -0.254 57.215 58.000 -0.884 0.000 1.317 201 F CB -0.282 38.235 39.000 -0.805 0.000 1.697 201 F HN -0.180 nan 8.300 nan 0.000 0.637 202 L N 0.114 121.369 121.223 0.053 0.000 2.322 202 L HA 0.325 4.665 4.340 0.000 0.000 0.269 202 L C 1.142 178.102 176.870 0.150 0.000 1.012 202 L CA -0.776 54.109 54.840 0.075 0.000 0.815 202 L CB 1.307 43.363 42.059 -0.005 0.000 1.295 202 L HN 0.085 nan 8.230 nan 0.000 0.438 203 N N 0.651 119.400 118.700 0.081 0.000 2.120 203 N HA -0.196 4.544 4.740 0.000 0.000 0.188 203 N C 1.672 177.208 175.510 0.043 0.000 1.024 203 N CA 1.891 54.972 53.050 0.052 0.000 0.852 203 N CB 0.114 38.614 38.487 0.022 0.000 1.003 203 N HN 0.694 nan 8.380 nan 0.000 0.424 204 S N -1.642 114.080 115.700 0.037 0.000 2.547 204 S HA -0.025 4.445 4.470 0.000 0.000 0.235 204 S C 1.308 175.939 174.600 0.052 0.000 0.980 204 S CA 0.773 58.990 58.200 0.029 0.000 0.941 204 S CB -0.269 62.939 63.200 0.013 0.000 0.763 204 S HN 0.406 nan 8.310 nan 0.000 0.532 205 N N 0.976 119.735 118.700 0.099 0.000 2.200 205 N HA 0.459 5.199 4.740 0.000 0.000 0.224 205 N C -0.323 175.318 175.510 0.217 0.000 1.179 205 N CA 0.190 53.334 53.050 0.157 0.000 0.877 205 N CB 0.938 39.535 38.487 0.182 0.000 1.072 205 N HN 0.508 nan 8.380 nan 0.000 0.519 206 A N -0.576 122.309 122.820 0.107 0.000 2.387 206 A HA 0.831 5.151 4.320 0.000 0.000 0.303 206 A C -1.262 176.239 177.584 -0.138 0.000 1.145 206 A CA -0.540 51.442 52.037 -0.093 0.000 0.801 206 A CB 1.713 20.577 19.000 -0.226 0.000 1.342 206 A HN -0.036 nan 8.150 nan 0.000 0.440 207 V N 0.597 120.369 119.914 -0.237 0.000 2.697 207 V HA 0.356 4.476 4.120 0.000 0.000 0.300 207 V C -0.621 175.350 176.094 -0.206 0.000 1.115 207 V CA -0.592 61.608 62.300 -0.166 0.000 0.912 207 V CB 1.428 33.180 31.823 -0.119 0.000 1.024 207 V HN 0.993 nan 8.190 nan 0.000 0.431 208 V N 7.078 126.901 119.914 -0.152 0.000 2.461 208 V HA 0.641 4.761 4.120 0.000 0.000 0.275 208 V C -0.280 175.769 176.094 -0.075 0.000 1.047 208 V CA 0.365 62.586 62.300 -0.131 0.000 0.955 208 V CB 1.571 33.337 31.823 -0.095 0.000 0.988 208 V HN 0.643 nan 8.190 nan 0.000 0.471 209 V N 5.696 125.569 119.914 -0.069 0.000 2.769 209 V HA 0.881 5.002 4.120 0.000 0.000 0.312 209 V C 0.580 176.672 176.094 -0.002 0.000 1.058 209 V CA -0.020 62.259 62.300 -0.035 0.000 0.952 209 V CB 1.832 33.623 31.823 -0.054 0.000 1.019 209 V HN 1.076 nan 8.190 nan 0.000 0.445 210 G N 1.289 110.100 108.800 0.019 0.000 2.723 210 G HA2 0.686 4.646 3.960 0.000 0.000 0.295 210 G HA3 0.686 4.646 3.960 0.000 0.000 0.295 210 G C -0.620 174.303 174.900 0.037 0.000 1.464 210 G CA -0.197 44.925 45.100 0.037 0.000 1.012 210 G HN 0.871 nan 8.290 nan 0.000 0.522 211 T N -0.953 113.620 114.554 0.031 0.000 2.887 211 T HA 0.923 5.273 4.350 0.000 0.000 0.292 211 T C 0.724 175.436 174.700 0.020 0.000 1.087 211 T CA 0.174 62.287 62.100 0.022 0.000 1.009 211 T CB 1.834 70.708 68.868 0.011 0.000 1.203 211 T HN 2.375 nan 8.240 nan 0.000 0.518 212 G N 1.552 110.349 108.800 -0.005 0.000 2.499 212 G HA2 -0.211 3.749 3.960 0.000 0.000 0.232 212 G HA3 -0.211 3.749 3.960 0.000 0.000 0.232 212 G C -0.323 174.556 174.900 -0.034 0.000 1.251 212 G CA -0.165 44.920 45.100 -0.025 0.000 0.917 212 G HN 1.152 nan 8.290 nan 0.000 0.580 213 N N 0.930 119.621 118.700 -0.014 0.000 2.605 213 N HA 0.479 5.219 4.740 0.000 0.000 0.258 213 N C -0.373 175.220 175.510 0.139 0.000 1.156 213 N CA -0.155 52.922 53.050 0.045 0.000 1.008 213 N CB -0.324 38.169 38.487 0.009 0.000 1.354 213 N HN 0.748 nan 8.380 nan 0.000 0.509 214 I N -0.763 119.960 120.570 0.255 0.000 2.827 214 I HA 0.410 4.581 4.170 0.000 0.000 0.298 214 I C -0.751 175.443 176.117 0.128 0.000 1.235 214 I CA -1.103 60.291 61.300 0.158 0.000 1.021 214 I CB 1.722 39.783 38.000 0.102 0.000 1.259 214 I HN 0.074 nan 8.210 nan 0.000 0.427 215 K N 2.386 122.801 120.400 0.026 0.000 2.213 215 K HA 0.305 4.625 4.320 0.000 0.000 0.270 215 K C 0.542 177.165 176.600 0.039 0.000 1.002 215 K CA -0.403 55.863 56.287 -0.035 0.000 0.868 215 K CB 0.744 33.203 32.500 -0.069 0.000 1.093 215 K HN 0.827 nan 8.250 nan 0.000 0.454 216 H N 3.579 122.622 119.070 -0.045 0.000 2.353 216 H HA -0.156 4.400 4.556 0.000 0.000 0.298 216 H C 0.734 176.046 175.328 -0.027 0.000 1.103 216 H CA 2.554 58.586 56.048 -0.027 0.000 1.293 216 H CB 0.480 30.226 29.762 -0.027 0.000 1.372 216 H HN 0.774 nan 8.280 nan 0.000 0.501 217 E N -0.361 119.792 120.200 -0.079 0.000 2.051 217 E HA -0.162 4.189 4.350 0.000 0.000 0.192 217 E C 1.864 178.399 176.600 -0.110 0.000 0.991 217 E CA 1.171 57.493 56.400 -0.129 0.000 0.799 217 E CB -0.003 29.660 29.700 -0.061 0.000 0.748 217 E HN 0.588 nan 8.360 nan 0.000 0.449 218 D N 0.790 121.150 120.400 -0.065 0.000 2.123 218 D HA -0.157 4.483 4.640 0.000 0.000 0.196 218 D C 1.967 178.239 176.300 -0.048 0.000 0.992 218 D CA 0.694 54.667 54.000 -0.045 0.000 0.833 218 D CB -0.259 40.527 40.800 -0.023 0.000 0.954 218 D HN 0.052 nan 8.370 nan 0.000 0.455 219 L N 0.412 121.603 121.223 -0.052 0.000 2.027 219 L HA -0.070 4.270 4.340 0.000 0.000 0.206 219 L C 2.268 179.090 176.870 -0.081 0.000 1.074 219 L CA 1.236 56.050 54.840 -0.044 0.000 0.745 219 L CB -0.629 41.422 42.059 -0.014 0.000 0.898 219 L HN -0.070 nan 8.230 nan 0.000 0.433 220 V N 0.159 119.974 119.914 -0.166 0.000 2.594 220 V HA -0.235 3.885 4.120 0.000 0.000 0.253 220 V C 2.159 178.187 176.094 -0.109 0.000 1.069 220 V CA 2.029 64.222 62.300 -0.178 0.000 1.082 220 V CB -0.608 31.019 31.823 -0.328 0.000 0.680 220 V HN 0.612 nan 8.190 nan 0.000 0.469 221 N N -0.337 118.307 118.700 -0.093 0.000 2.333 221 N HA -0.026 4.714 4.740 0.000 0.000 0.178 221 N C 1.963 177.451 175.510 -0.037 0.000 1.018 221 N CA 1.432 54.447 53.050 -0.059 0.000 0.882 221 N CB -0.086 38.370 38.487 -0.053 0.000 0.984 221 N HN 0.412 nan 8.380 nan 0.000 0.434 222 S N 1.009 116.690 115.700 -0.032 0.000 2.406 222 S HA 0.118 4.588 4.470 0.000 0.000 0.228 222 S C 2.032 176.627 174.600 -0.009 0.000 1.020 222 S CA 0.434 58.627 58.200 -0.013 0.000 0.965 222 S CB 0.076 63.274 63.200 -0.003 0.000 0.798 222 S HN 0.252 nan 8.310 nan 0.000 0.488 223 I N 1.073 121.631 120.570 -0.018 0.000 2.277 223 I HA -0.084 4.087 4.170 0.000 0.000 0.243 223 I C 2.526 178.634 176.117 -0.015 0.000 1.094 223 I CA 1.055 62.347 61.300 -0.014 0.000 1.393 223 I CB -0.217 37.768 38.000 -0.025 0.000 1.078 223 I HN 0.257 nan 8.210 nan 0.000 0.417 224 E N 0.366 120.551 120.200 -0.026 0.000 2.338 224 E HA -0.194 4.157 4.350 0.000 0.000 0.197 224 E C 2.189 178.780 176.600 -0.015 0.000 1.007 224 E CA 0.724 57.110 56.400 -0.023 0.000 0.849 224 E CB 0.118 29.799 29.700 -0.033 0.000 0.774 224 E HN 0.275 nan 8.360 nan 0.000 0.506 225 S N 0.091 115.784 115.700 -0.012 0.000 2.359 225 S HA -0.129 4.341 4.470 0.000 0.000 0.224 225 S C 0.575 175.174 174.600 -0.002 0.000 1.035 225 S CA 1.021 59.217 58.200 -0.007 0.000 1.018 225 S CB 0.048 63.246 63.200 -0.003 0.000 0.876 225 S HN 0.018 nan 8.310 nan 0.000 0.448 226 K N 1.959 122.360 120.400 0.001 0.000 2.168 226 K HA 0.300 4.620 4.320 0.000 0.000 0.258 226 K C 1.156 177.757 176.600 0.002 0.000 1.010 226 K CA -0.035 56.255 56.287 0.005 0.000 0.929 226 K CB 0.293 32.799 32.500 0.011 0.000 0.998 226 K HN 0.278 nan 8.250 nan 0.000 0.479 227 N N 0.915 119.617 118.700 0.004 0.000 2.105 227 N HA -0.064 4.676 4.740 0.000 0.000 0.190 227 N C -0.449 175.063 175.510 0.004 0.000 1.066 227 N CA 0.815 53.866 53.050 0.002 0.000 0.861 227 N CB -0.477 38.012 38.487 0.003 0.000 1.048 227 N HN 0.439 nan 8.380 nan 0.000 0.442 228 L N 0.335 121.563 121.223 0.007 0.000 3.565 228 L HA -0.210 4.130 4.340 0.000 0.000 0.574 228 L C 0.404 177.278 176.870 0.006 0.000 1.024 228 L CA 0.360 55.206 54.840 0.010 0.000 1.050 228 L CB -1.509 40.559 42.059 0.015 0.000 1.049 228 L HN 0.116 nan 8.230 nan 0.000 0.689 229 S N 1.465 117.168 115.700 0.005 0.000 2.769 229 S HA 0.379 4.849 4.470 0.000 0.000 0.258 229 S C 1.373 175.975 174.600 0.004 0.000 1.080 229 S CA 0.281 58.482 58.200 0.003 0.000 0.943 229 S CB 0.032 63.233 63.200 0.000 0.000 0.893 229 S HN 0.623 nan 8.310 nan 0.000 0.490 230 L N 1.555 122.781 121.223 0.005 0.000 2.131 230 L HA 0.083 4.423 4.340 0.000 0.000 0.210 230 L C 1.595 178.468 176.870 0.005 0.000 1.092 230 L CA 1.005 55.847 54.840 0.004 0.000 0.759 230 L CB -0.332 41.729 42.059 0.004 0.000 0.903 230 L HN 0.391 nan 8.230 nan 0.000 0.435 231 Q N 0.666 120.472 119.800 0.010 0.000 2.431 231 Q HA 0.119 4.459 4.340 0.000 0.000 0.234 231 Q C -0.180 175.828 176.000 0.012 0.000 1.203 231 Q CA 0.287 56.098 55.803 0.014 0.000 0.902 231 Q CB 0.354 29.106 28.738 0.024 0.000 1.455 231 Q HN 0.187 nan 8.270 nan 0.000 0.515 232 T N 0.502 115.060 114.554 0.006 0.000 2.691 232 T HA 0.431 4.781 4.350 0.000 0.000 0.273 232 T C 0.373 175.070 174.700 -0.004 0.000 2.019 232 T CA 0.656 62.758 62.100 0.004 0.000 0.936 232 T CB 0.039 68.909 68.868 0.004 0.000 2.190 232 T HN 0.724 nan 8.240 nan 0.000 0.409 233 G N 0.318 109.114 108.800 -0.005 0.000 2.550 233 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 233 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 233 G C 0.447 175.338 174.900 -0.016 0.000 1.170 233 G CA 0.948 46.043 45.100 -0.009 0.000 0.693 233 G HN 1.348 nan 8.290 nan 0.000 0.512 234 T N 2.361 116.901 114.554 -0.023 0.000 2.932 234 T HA 0.483 4.834 4.350 0.000 0.000 0.312 234 T C 0.269 174.943 174.700 -0.044 0.000 1.071 234 T CA 0.568 62.645 62.100 -0.039 0.000 1.128 234 T CB 1.211 70.048 68.868 -0.052 0.000 0.984 234 T HN 0.521 nan 8.240 nan 0.000 0.549 235 K N 2.657 123.022 120.400 -0.057 0.000 2.316 235 K HA 0.470 4.790 4.320 0.000 0.000 0.251 235 K C -2.542 173.994 176.600 -0.106 0.000 0.934 235 K CA -1.929 54.322 56.287 -0.059 0.000 0.802 235 K CB 1.442 33.919 32.500 -0.038 0.000 1.171 235 K HN 0.329 nan 8.250 nan 0.000 0.426 236 P HA -0.001 nan 4.420 nan 0.000 0.271 236 P C -0.693 176.508 177.300 -0.166 0.000 1.233 236 P CA -0.528 62.435 63.100 -0.228 0.000 0.789 236 P CB 0.455 32.067 31.700 -0.148 0.000 0.951 237 V N 2.069 121.851 119.914 -0.221 0.000 2.811 237 V HA 0.099 4.219 4.120 0.000 0.000 0.302 237 V C 0.460 176.551 176.094 -0.006 0.000 1.063 237 V CA -0.211 62.033 62.300 -0.093 0.000 1.088 237 V CB 0.056 31.831 31.823 -0.080 0.000 0.982 237 V HN 0.286 nan 8.190 nan 0.000 0.485 238 L N 3.676 124.904 121.223 0.008 0.000 2.334 238 L HA 0.663 5.003 4.340 0.000 0.000 0.272 238 L C 0.172 177.066 176.870 0.039 0.000 1.020 238 L CA -0.255 54.603 54.840 0.029 0.000 0.812 238 L CB 1.382 43.453 42.059 0.020 0.000 1.264 238 L HN 0.763 nan 8.230 nan 0.000 0.439 239 K N 0.480 120.908 120.400 0.046 0.000 1.850 239 K HA 0.448 4.768 4.320 0.000 0.000 0.251 239 K C -0.737 175.887 176.600 0.041 0.000 0.971 239 K CA -0.934 55.381 56.287 0.046 0.000 0.853 239 K CB 1.618 34.150 32.500 0.054 0.000 1.870 239 K HN 0.314 nan 8.250 nan 0.000 0.704 240 K N 1.816 122.241 120.400 0.041 0.000 2.098 240 K HA 0.165 4.485 4.320 0.000 0.000 0.261 240 K C -1.003 175.620 176.600 0.039 0.000 0.987 240 K CA -0.446 55.866 56.287 0.041 0.000 0.916 240 K CB 0.795 33.321 32.500 0.043 0.000 1.039 240 K HN 0.252 nan 8.250 nan 0.000 0.455 241 K N 1.408 121.835 120.400 0.045 0.000 2.298 241 K HA 0.288 4.608 4.320 0.000 0.000 0.280 241 K C -0.436 176.197 176.600 0.054 0.000 1.032 241 K CA -0.493 55.823 56.287 0.048 0.000 0.958 241 K CB 1.056 33.590 32.500 0.058 0.000 0.978 241 K HN 0.556 nan 8.250 nan 0.000 0.472 242 A N 1.798 124.637 122.820 0.031 0.000 2.477 242 A HA 0.512 4.832 4.320 0.000 0.000 0.246 242 A C -0.194 177.479 177.584 0.149 0.000 1.078 242 A CA 0.068 52.118 52.037 0.021 0.000 0.770 242 A CB -0.208 18.694 19.000 -0.164 0.000 1.011 242 A HN 0.832 nan 8.150 nan 0.000 0.494 243 A N 2.003 124.989 122.820 0.277 0.000 2.422 243 A HA 0.627 4.948 4.320 0.000 0.000 0.302 243 A C -0.817 177.070 177.584 0.505 0.000 1.041 243 A CA -0.480 51.765 52.037 0.347 0.000 0.708 243 A CB 0.752 19.878 19.000 0.210 0.000 1.257 243 A HN 1.163 nan 8.150 nan 0.000 0.414 244 F N 2.256 122.394 119.950 0.314 0.000 2.396 244 F HA 0.634 5.162 4.527 0.001 0.000 0.343 244 F C -0.562 175.264 175.800 0.044 0.000 1.104 244 F CA -0.485 57.577 58.000 0.103 0.000 1.161 244 F CB 1.065 40.117 39.000 0.086 0.000 1.146 244 F HN 0.474 nan 8.300 nan 0.000 0.522 245 L N 6.043 126.899 121.223 -0.613 0.000 2.406 245 L HA 0.559 4.900 4.340 0.000 0.000 0.272 245 L C -0.201 176.320 176.870 -0.581 0.000 0.980 245 L CA -0.340 54.280 54.840 -0.366 0.000 0.831 245 L CB 1.474 43.406 42.059 -0.212 0.000 1.253 245 L HN 0.701 nan 8.230 nan 0.000 0.406 246 G N 3.331 112.006 108.800 -0.209 0.000 2.254 246 G HA2 0.444 4.404 3.960 0.000 0.000 0.253 246 G HA3 0.444 4.404 3.960 0.000 0.000 0.253 246 G C -0.207 174.565 174.900 -0.214 0.000 1.246 246 G CA 0.744 45.816 45.100 -0.046 0.000 0.946 246 G HN 1.052 nan 8.290 nan 0.000 0.474 247 S N 1.159 116.744 115.700 -0.192 0.000 2.669 247 S HA 0.741 5.211 4.470 0.000 0.000 0.266 247 S C -1.044 173.514 174.600 -0.071 0.000 1.149 247 S CA -0.645 57.395 58.200 -0.267 0.000 0.842 247 S CB 1.850 64.915 63.200 -0.226 0.000 1.160 247 S HN 1.155 nan 8.310 nan 0.000 0.487 248 E N -0.958 119.202 120.200 -0.067 0.000 2.390 248 E HA 0.703 5.053 4.350 0.000 0.000 0.280 248 E C -1.952 174.656 176.600 0.013 0.000 0.992 248 E CA -1.195 55.230 56.400 0.041 0.000 0.790 248 E CB 1.986 31.771 29.700 0.142 0.000 1.248 248 E HN 0.895 nan 8.360 nan 0.000 0.447 249 V N 1.824 121.760 119.914 0.036 0.000 2.577 249 V HA 0.591 4.711 4.120 0.000 0.000 0.303 249 V C -1.521 174.577 176.094 0.006 0.000 1.042 249 V CA -0.493 61.820 62.300 0.022 0.000 0.872 249 V CB 1.556 33.411 31.823 0.053 0.000 0.998 249 V HN 0.717 nan 8.190 nan 0.000 0.423 250 R N 6.353 126.847 120.500 -0.011 0.000 2.393 250 R HA 0.602 4.942 4.340 0.000 0.000 0.315 250 R C -1.007 175.264 176.300 -0.048 0.000 0.952 250 R CA -0.528 55.561 56.100 -0.018 0.000 0.842 250 R CB 1.780 32.081 30.300 0.002 0.000 1.163 250 R HN 0.682 nan 8.270 nan 0.000 0.450 251 L N 3.097 124.276 121.223 -0.073 0.000 2.843 251 L HA 0.370 4.710 4.340 0.000 0.000 0.234 251 L C 0.505 177.344 176.870 -0.052 0.000 1.264 251 L CA -0.382 54.402 54.840 -0.093 0.000 1.052 251 L CB 0.194 42.142 42.059 -0.185 0.000 1.372 251 L HN 0.339 nan 8.230 nan 0.000 0.466 252 R N 1.572 122.055 120.500 -0.029 0.000 2.538 252 R HA 0.027 4.367 4.340 0.000 0.000 0.282 252 R C -0.771 175.518 176.300 -0.018 0.000 1.009 252 R CA 0.565 56.656 56.100 -0.015 0.000 1.063 252 R CB 0.488 30.782 30.300 -0.011 0.000 0.945 252 R HN 0.273 nan 8.270 nan 0.000 0.414 253 D N 2.960 123.354 120.400 -0.010 0.000 2.323 253 D HA 0.099 4.740 4.640 0.000 0.000 0.242 253 D C -0.502 175.797 176.300 -0.001 0.000 1.347 253 D CA -0.472 53.520 54.000 -0.013 0.000 0.988 253 D CB 0.990 41.771 40.800 -0.032 0.000 1.314 253 D HN 0.422 nan 8.370 nan 0.000 0.564 254 D N 1.012 121.410 120.400 -0.002 0.000 2.378 254 D HA -0.092 4.548 4.640 0.000 0.000 0.222 254 D C 1.862 178.164 176.300 0.003 0.000 0.980 254 D CA 0.912 54.912 54.000 -0.001 0.000 0.907 254 D CB 0.236 41.034 40.800 -0.004 0.000 0.899 254 D HN 0.529 nan 8.370 nan 0.000 0.527 255 T N -2.269 112.289 114.554 0.006 0.000 3.100 255 T HA 0.104 4.454 4.350 0.000 0.000 0.253 255 T C 1.059 175.775 174.700 0.027 0.000 1.118 255 T CA -0.139 61.969 62.100 0.013 0.000 1.058 255 T CB 0.051 68.926 68.868 0.012 0.000 0.953 255 T HN -0.016 nan 8.240 nan 0.000 0.515 256 L N 2.489 123.732 121.223 0.033 0.000 2.375 256 L HA 0.336 4.676 4.340 0.000 0.000 0.271 256 L C -1.008 175.905 176.870 0.071 0.000 1.107 256 L CA -2.309 52.580 54.840 0.083 0.000 0.806 256 L CB 1.138 43.266 42.059 0.115 0.000 1.146 256 L HN -0.060 nan 8.230 nan 0.000 0.447 257 P HA -0.036 nan 4.420 nan 0.000 0.229 257 P C -0.164 177.056 177.300 -0.133 0.000 1.160 257 P CA 1.147 64.250 63.100 0.005 0.000 0.777 257 P CB 0.465 32.195 31.700 0.049 0.000 0.814 258 K N -0.877 119.319 120.400 -0.339 0.000 2.263 258 K HA 0.738 5.058 4.320 0.000 0.000 0.249 258 K C -0.928 175.274 176.600 -0.663 0.000 1.076 258 K CA -1.046 54.834 56.287 -0.678 0.000 0.884 258 K CB 1.837 33.584 32.500 -1.256 0.000 1.394 258 K HN -0.255 nan 8.250 nan 0.000 0.476 259 A N 0.947 123.391 122.820 -0.626 0.000 2.343 259 A HA 0.607 4.928 4.320 0.000 0.000 0.316 259 A C -1.636 175.730 177.584 -0.363 0.000 1.104 259 A CA -0.632 51.229 52.037 -0.292 0.000 0.768 259 A CB 0.677 19.584 19.000 -0.155 0.000 1.213 259 A HN 0.546 nan 8.150 nan 0.000 0.456 260 W N 2.892 124.170 121.300 -0.037 0.000 2.538 260 W HA 0.555 5.215 4.660 -0.000 0.000 0.322 260 W C -0.771 175.726 176.519 -0.037 0.000 1.028 260 W CA -0.477 56.854 57.345 -0.023 0.000 1.228 260 W CB 1.849 31.311 29.460 0.003 0.000 1.356 260 W HN 0.745 nan 8.180 nan 0.000 0.452 261 I N 0.837 121.476 120.570 0.114 0.000 2.769 261 I HA 0.716 4.886 4.170 0.000 0.000 0.298 261 I C -0.954 175.133 176.117 -0.050 0.000 1.128 261 I CA -0.306 61.014 61.300 0.033 0.000 1.031 261 I CB 2.398 40.391 38.000 -0.012 0.000 1.235 261 I HN 0.015 nan 8.210 nan 0.000 0.423 262 S N 6.141 121.856 115.700 0.025 0.000 2.538 262 S HA 0.796 5.266 4.470 0.000 0.000 0.288 262 S C -1.174 173.518 174.600 0.154 0.000 1.108 262 S CA -0.607 57.641 58.200 0.080 0.000 0.971 262 S CB 1.632 64.953 63.200 0.202 0.000 1.041 262 S HN 0.766 nan 8.310 nan 0.000 0.483 263 L N 2.460 123.832 121.223 0.249 0.000 2.464 263 L HA 0.906 5.246 4.340 0.000 0.000 0.266 263 L C -1.154 176.006 176.870 0.483 0.000 0.965 263 L CA -0.223 54.827 54.840 0.350 0.000 0.833 263 L CB 1.506 43.777 42.059 0.352 0.000 1.296 263 L HN 0.866 nan 8.230 nan 0.000 0.405 264 A N 3.439 126.529 122.820 0.449 0.000 2.610 264 A HA 0.778 5.098 4.320 0.000 0.000 0.291 264 A C -1.353 176.480 177.584 0.415 0.000 1.086 264 A CA -0.192 52.108 52.037 0.438 0.000 0.677 264 A CB 1.713 20.994 19.000 0.468 0.000 1.278 264 A HN 0.871 nan 8.150 nan 0.000 0.414 265 V N -1.489 118.585 119.914 0.267 0.000 3.177 265 V HA 0.755 4.875 4.120 0.000 0.000 0.319 265 V C 0.222 176.090 176.094 -0.378 0.000 1.125 265 V CA -0.670 61.599 62.300 -0.051 0.000 1.029 265 V CB 1.367 33.147 31.823 -0.071 0.000 1.119 265 V HN 1.067 nan 8.190 nan 0.000 0.452 266 E N 0.698 120.275 120.200 -1.039 0.000 2.366 266 E HA 0.430 4.780 4.350 0.000 0.000 0.266 266 E C 0.464 176.985 176.600 -0.132 0.000 1.015 266 E CA 0.461 56.428 56.400 -0.720 0.000 0.906 266 E CB 0.641 29.915 29.700 -0.709 0.000 0.979 266 E HN 1.017 nan 8.360 nan 0.000 0.443 267 G N 3.877 112.764 108.800 0.146 0.000 2.882 267 G HA2 0.187 4.147 3.960 0.000 0.000 0.164 267 G HA3 0.187 4.147 3.960 0.000 0.000 0.164 267 G C -0.574 174.489 174.900 0.271 0.000 1.429 267 G CA -0.433 44.841 45.100 0.289 0.000 1.059 267 G HN 0.571 nan 8.290 nan 0.000 0.581 268 E N 1.198 121.577 120.200 0.299 0.000 2.183 268 E HA 0.378 4.728 4.350 0.000 0.000 0.271 268 E C -2.363 174.380 176.600 0.238 0.000 0.919 268 E CA -1.785 54.769 56.400 0.255 0.000 0.781 268 E CB 2.333 32.179 29.700 0.243 0.000 1.140 268 E HN 0.206 nan 8.360 nan 0.000 0.402 269 P HA 0.089 nan 4.420 nan 0.000 0.278 269 P C 0.135 177.536 177.300 0.168 0.000 1.258 269 P CA -0.559 62.654 63.100 0.189 0.000 0.811 269 P CB 0.767 32.561 31.700 0.157 0.000 1.063 270 V N -1.878 118.102 119.914 0.111 0.000 2.763 270 V HA 0.127 4.247 4.120 0.000 0.000 0.306 270 V C 0.825 176.875 176.094 -0.074 0.000 1.059 270 V CA 0.099 62.377 62.300 -0.035 0.000 1.138 270 V CB -0.845 30.941 31.823 -0.061 0.000 0.940 270 V HN 0.858 nan 8.190 nan 0.000 0.489 271 N N 0.539 119.115 118.700 -0.207 0.000 2.901 271 N HA -0.178 4.562 4.740 0.000 0.000 0.248 271 N C 0.417 175.920 175.510 -0.011 0.000 1.044 271 N CA 0.803 53.786 53.050 -0.112 0.000 0.847 271 N CB -0.755 37.697 38.487 -0.059 0.000 1.127 271 N HN 1.083 nan 8.380 nan 0.000 0.562 272 S N 0.498 116.224 115.700 0.042 0.000 2.584 272 S HA 0.359 4.829 4.470 0.000 0.000 0.273 272 S C -1.361 173.304 174.600 0.108 0.000 1.311 272 S CA -1.195 57.066 58.200 0.101 0.000 1.034 272 S CB 1.343 64.636 63.200 0.156 0.000 0.939 272 S HN -0.069 nan 8.310 nan 0.000 0.513 273 P HA 0.041 nan 4.420 nan 0.000 0.222 273 P C -0.095 177.285 177.300 0.134 0.000 1.147 273 P CA 1.036 64.204 63.100 0.113 0.000 0.790 273 P CB -0.062 31.696 31.700 0.096 0.000 0.780 274 N N -2.302 116.482 118.700 0.140 0.000 2.273 274 N HA 0.048 4.789 4.740 0.000 0.000 0.231 274 N C 0.895 176.416 175.510 0.018 0.000 1.134 274 N CA -0.328 52.781 53.050 0.098 0.000 0.856 274 N CB -0.327 38.286 38.487 0.211 0.000 1.068 274 N HN 0.064 nan 8.380 nan 0.000 0.510 275 Y N 0.369 120.614 120.300 -0.093 0.000 2.128 275 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 275 Y C 1.123 176.822 175.900 -0.335 0.000 1.154 275 Y CA 1.785 59.740 58.100 -0.241 0.000 1.149 275 Y CB -0.116 38.110 38.460 -0.389 0.000 0.976 275 Y HN 0.083 nan 8.280 nan 0.000 0.505 276 F N -1.656 118.298 119.950 0.007 0.000 2.293 276 F HA -0.110 4.418 4.527 0.001 0.000 0.297 276 F C 2.240 177.904 175.800 -0.227 0.000 1.089 276 F CA 0.858 58.794 58.000 -0.106 0.000 1.377 276 F CB -0.463 38.556 39.000 0.031 0.000 1.051 276 F HN -0.148 nan 8.300 nan 0.000 0.511 277 V N 0.020 119.859 119.914 -0.124 0.000 2.358 277 V HA -0.288 3.832 4.120 0.000 0.000 0.246 277 V C 2.547 178.203 176.094 -0.729 0.000 1.047 277 V CA 1.776 63.870 62.300 -0.344 0.000 1.035 277 V CB -1.205 30.421 31.823 -0.328 0.000 0.658 277 V HN 0.350 nan 8.190 nan 0.000 0.452 278 A N -0.379 121.913 122.820 -0.880 0.000 1.902 278 A HA -0.213 4.107 4.320 0.000 0.000 0.217 278 A C 2.314 179.705 177.584 -0.322 0.000 1.181 278 A CA 1.814 53.265 52.037 -0.977 0.000 0.623 278 A CB -0.392 18.359 19.000 -0.415 0.000 0.818 278 A HN 0.515 nan 8.150 nan 0.000 0.443 279 K N -0.803 119.428 120.400 -0.282 0.000 2.148 279 K HA 0.005 4.325 4.320 0.000 0.000 0.204 279 K C 1.955 178.503 176.600 -0.087 0.000 1.050 279 K CA 1.171 57.366 56.287 -0.153 0.000 0.942 279 K CB -0.273 32.099 32.500 -0.213 0.000 0.724 279 K HN 0.523 nan 8.250 nan 0.000 0.446 280 L N 0.535 121.679 121.223 -0.132 0.000 2.056 280 L HA -0.117 4.223 4.340 0.000 0.000 0.207 280 L C 2.300 179.089 176.870 -0.134 0.000 1.078 280 L CA 1.254 56.023 54.840 -0.118 0.000 0.749 280 L CB -0.272 41.711 42.059 -0.127 0.000 0.901 280 L HN 0.091 nan 8.230 nan 0.000 0.433 281 A N -0.052 122.658 122.820 -0.184 0.000 1.902 281 A HA -0.184 4.136 4.320 0.000 0.000 0.217 281 A C 2.430 180.116 177.584 0.170 0.000 1.181 281 A CA 1.718 53.699 52.037 -0.093 0.000 0.623 281 A CB -1.016 17.799 19.000 -0.308 0.000 0.818 281 A HN 0.582 nan 8.150 nan 0.000 0.443 282 A N -1.161 121.835 122.820 0.293 0.000 1.972 282 A HA -0.163 4.157 4.320 0.000 0.000 0.219 282 A C 2.114 179.702 177.584 0.007 0.000 1.169 282 A CA 2.007 54.098 52.037 0.090 0.000 0.635 282 A CB -0.423 18.509 19.000 -0.115 0.000 0.810 282 A HN 0.530 nan 8.150 nan 0.000 0.446 283 Q N -0.013 119.773 119.800 -0.023 0.000 2.230 283 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 283 Q C 1.629 177.567 176.000 -0.104 0.000 0.963 283 Q CA 1.203 56.986 55.803 -0.033 0.000 0.866 283 Q CB -0.505 28.210 28.738 -0.037 0.000 0.931 283 Q HN 0.710 nan 8.270 nan 0.000 0.452 284 I N -0.562 119.861 120.570 -0.245 0.000 2.208 284 I HA -0.250 3.921 4.170 0.000 0.000 0.245 284 I C 1.045 176.889 176.117 -0.454 0.000 1.097 284 I CA 1.117 62.160 61.300 -0.427 0.000 1.363 284 I CB -0.175 37.406 38.000 -0.698 0.000 1.051 284 I HN 0.193 nan 8.210 nan 0.000 0.413 285 F N 0.410 120.281 119.950 -0.132 0.000 2.619 285 F HA 0.299 4.826 4.527 0.000 0.000 0.293 285 F C 1.882 177.674 175.800 -0.013 0.000 1.119 285 F CA 0.378 58.216 58.000 -0.269 0.000 1.445 285 F CB -1.207 37.250 39.000 -0.905 0.000 1.119 285 F HN 0.127 nan 8.300 nan 0.000 0.573 286 G N 0.691 109.592 108.800 0.168 0.000 2.582 286 G HA2 -0.252 3.709 3.960 0.000 0.000 0.300 286 G HA3 -0.252 3.709 3.960 0.000 0.000 0.300 286 G C 0.086 175.317 174.900 0.552 0.000 1.300 286 G CA 0.262 45.541 45.100 0.299 0.000 0.959 286 G HN 0.751 nan 8.290 nan 0.000 0.548 287 S N -1.464 114.430 115.700 0.323 0.000 2.599 287 S HA 0.755 5.225 4.470 0.000 0.000 0.294 287 S C -0.932 173.604 174.600 -0.107 0.000 1.094 287 S CA 0.088 58.397 58.200 0.182 0.000 0.931 287 S CB 2.601 65.900 63.200 0.165 0.000 1.093 287 S HN 1.964 nan 8.310 nan 0.000 0.488 288 Y N 0.789 120.728 120.300 -0.603 0.000 2.544 288 Y HA 0.583 5.134 4.550 0.000 0.000 0.342 288 Y C -1.494 174.209 175.900 -0.328 0.000 1.062 288 Y CA -0.660 57.082 58.100 -0.598 0.000 1.023 288 Y CB 1.746 39.486 38.460 -1.200 0.000 1.308 288 Y HN 0.982 nan 8.280 nan 0.000 0.457 289 N N 3.965 122.151 118.700 -0.856 0.000 2.549 289 N HA 0.456 5.197 4.740 0.000 0.000 0.281 289 N C 0.046 174.974 175.510 -0.969 0.000 1.084 289 N CA 0.286 52.928 53.050 -0.680 0.000 0.862 289 N CB 1.645 39.989 38.487 -0.239 0.000 1.333 289 N HN 0.866 nan 8.380 nan 0.000 0.523 290 A N 2.899 125.017 122.820 -1.170 0.000 2.084 290 A HA -0.106 4.214 4.320 0.000 0.000 0.221 290 A C 0.955 178.174 177.584 -0.609 0.000 1.161 290 A CA 1.134 52.655 52.037 -0.861 0.000 0.653 290 A CB -0.574 18.031 19.000 -0.659 0.000 0.802 290 A HN 0.725 nan 8.150 nan 0.000 0.457 291 F N -0.107 119.720 119.950 -0.204 0.000 2.743 291 F HA 0.122 4.649 4.527 0.000 0.000 0.297 291 F C 0.678 176.425 175.800 -0.088 0.000 1.131 291 F CA 0.128 58.065 58.000 -0.106 0.000 1.426 291 F CB 0.345 39.297 39.000 -0.080 0.000 1.116 291 F HN 0.019 nan 8.300 nan 0.000 0.583 292 E N 1.481 121.686 120.200 0.008 0.000 2.089 292 E HA 0.130 4.481 4.350 0.000 0.000 0.284 292 E C -1.777 174.819 176.600 -0.006 0.000 1.023 292 E CA -1.838 54.564 56.400 0.003 0.000 0.819 292 E CB 1.060 30.746 29.700 -0.022 0.000 1.076 292 E HN 0.047 nan 8.360 nan 0.000 0.396 293 P HA -0.231 nan 4.420 nan 0.000 0.216 293 P C 1.057 178.374 177.300 0.028 0.000 1.157 293 P CA 1.838 64.951 63.100 0.022 0.000 0.880 293 P CB 0.336 32.050 31.700 0.024 0.000 0.791 294 A N -1.162 121.672 122.820 0.024 0.000 2.014 294 A HA -0.132 4.188 4.320 0.000 0.000 0.218 294 A C 2.461 180.072 177.584 0.044 0.000 1.163 294 A CA 1.827 53.883 52.037 0.030 0.000 0.652 294 A CB -1.519 17.496 19.000 0.024 0.000 0.808 294 A HN 0.182 nan 8.150 nan 0.000 0.449 295 S N -0.419 115.303 115.700 0.037 0.000 2.399 295 S HA -0.137 4.333 4.470 0.000 0.000 0.231 295 S C 2.023 176.734 174.600 0.185 0.000 1.022 295 S CA 1.162 59.401 58.200 0.066 0.000 0.983 295 S CB -0.323 62.851 63.200 -0.043 0.000 0.803 295 S HN 0.644 nan 8.310 nan 0.000 0.480 296 R N 0.212 120.811 120.500 0.166 0.000 2.280 296 R HA 0.154 4.494 4.340 0.000 0.000 0.207 296 R C 1.396 177.763 176.300 0.111 0.000 1.043 296 R CA 0.636 56.869 56.100 0.221 0.000 1.006 296 R CB -0.184 30.207 30.300 0.151 0.000 0.885 296 R HN 0.423 nan 8.270 nan 0.000 0.467 297 L N 0.680 121.950 121.223 0.079 0.000 2.607 297 L HA 0.100 4.441 4.340 0.000 0.000 0.228 297 L C 0.454 177.351 176.870 0.044 0.000 1.123 297 L CA -0.052 54.816 54.840 0.048 0.000 0.890 297 L CB -0.006 42.075 42.059 0.036 0.000 1.103 297 L HN 0.089 nan 8.230 nan 0.000 0.468 298 Q N 0.627 120.463 119.800 0.061 0.000 2.386 298 Q HA 0.069 4.409 4.340 0.000 0.000 0.282 298 Q C 0.973 176.997 176.000 0.039 0.000 1.050 298 Q CA 0.230 56.065 55.803 0.054 0.000 0.918 298 Q CB 0.592 29.377 28.738 0.078 0.000 1.266 298 Q HN 0.285 nan 8.270 nan 0.000 0.423 299 G N 2.905 111.722 108.800 0.029 0.000 3.197 299 G HA2 0.300 4.260 3.960 0.000 0.000 0.257 299 G HA3 0.300 4.260 3.960 0.000 0.000 0.257 299 G C -0.223 174.692 174.900 0.024 0.000 0.835 299 G CA -0.114 44.997 45.100 0.018 0.000 2.001 299 G HN 0.416 nan 8.290 nan 0.000 0.625 300 I N 0.249 120.845 120.570 0.044 0.000 2.410 300 I HA 0.201 4.371 4.170 0.000 0.000 0.286 300 I C 0.988 177.140 176.117 0.060 0.000 1.009 300 I CA -0.731 60.615 61.300 0.077 0.000 1.111 300 I CB 2.122 40.211 38.000 0.148 0.000 1.262 300 I HN 0.153 nan 8.210 nan 0.000 0.443 301 K N 3.346 123.784 120.400 0.063 0.000 2.152 301 K HA -0.179 4.142 4.320 0.000 0.000 0.206 301 K C 1.825 178.420 176.600 -0.008 0.000 1.048 301 K CA 1.163 57.468 56.287 0.029 0.000 0.933 301 K CB 0.007 32.534 32.500 0.045 0.000 0.721 301 K HN 0.481 nan 8.250 nan 0.000 0.447 302 L N 1.633 122.873 121.223 0.028 0.000 2.127 302 L HA -0.162 4.178 4.340 0.000 0.000 0.211 302 L C 1.761 178.567 176.870 -0.106 0.000 1.089 302 L CA 1.515 56.317 54.840 -0.063 0.000 0.757 302 L CB -0.330 41.690 42.059 -0.065 0.000 0.899 302 L HN 0.154 nan 8.230 nan 0.000 0.434 303 L N -0.838 120.348 121.223 -0.061 0.000 2.191 303 L HA -0.206 4.134 4.340 0.000 0.000 0.212 303 L C 2.053 178.840 176.870 -0.137 0.000 1.103 303 L CA 1.050 55.806 54.840 -0.139 0.000 0.769 303 L CB -0.851 41.128 42.059 -0.132 0.000 0.908 303 L HN 0.313 nan 8.230 nan 0.000 0.438 304 D N 0.101 120.428 120.400 -0.123 0.000 2.144 304 D HA -0.132 4.508 4.640 0.000 0.000 0.200 304 D C 1.846 178.027 176.300 -0.198 0.000 0.978 304 D CA 1.150 55.074 54.000 -0.126 0.000 0.833 304 D CB -0.198 40.541 40.800 -0.102 0.000 0.961 304 D HN 0.452 nan 8.370 nan 0.000 0.470 305 N N 0.351 118.851 118.700 -0.333 0.000 2.216 305 N HA -0.027 4.713 4.740 0.000 0.000 0.183 305 N C 2.044 177.296 175.510 -0.429 0.000 1.017 305 N CA 0.630 53.293 53.050 -0.645 0.000 0.861 305 N CB 0.041 37.766 38.487 -1.271 0.000 0.986 305 N HN 0.285 nan 8.380 nan 0.000 0.428 306 I N -1.624 118.807 120.570 -0.232 0.000 3.226 306 I HA 0.016 4.186 4.170 0.000 0.000 0.277 306 I C 1.473 177.597 176.117 0.012 0.000 1.243 306 I CA 0.764 62.037 61.300 -0.045 0.000 1.459 306 I CB -0.054 37.952 38.000 0.009 0.000 1.093 306 I HN 0.041 nan 8.210 nan 0.000 0.453 307 Q N 1.356 121.135 119.800 -0.036 0.000 2.269 307 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 307 Q C 1.926 177.928 176.000 0.004 0.000 0.946 307 Q CA 1.005 56.809 55.803 0.002 0.000 0.877 307 Q CB -0.010 28.719 28.738 -0.015 0.000 0.963 307 Q HN 0.639 nan 8.270 nan 0.000 0.472 308 E N 0.370 120.572 120.200 0.002 0.000 2.049 308 E HA -0.210 4.140 4.350 0.000 0.000 0.198 308 E C 0.505 177.022 176.600 -0.140 0.000 1.007 308 E CA 1.257 57.627 56.400 -0.051 0.000 0.809 308 E CB 0.100 29.816 29.700 0.028 0.000 0.749 308 E HN 0.390 nan 8.360 nan 0.000 0.450 309 Y N -0.385 119.927 120.300 0.020 0.000 2.555 309 Y HA 0.206 4.757 4.550 0.001 0.000 0.259 309 Y C -0.142 175.775 175.900 0.029 0.000 1.179 309 Y CA -0.190 57.928 58.100 0.029 0.000 1.230 309 Y CB 0.666 39.153 38.460 0.046 0.000 1.146 309 Y HN 0.003 nan 8.280 nan 0.000 0.526 310 Q N 0.465 120.344 119.800 0.132 0.000 2.448 310 Q HA -0.189 4.151 4.340 0.000 0.000 0.357 310 Q C 0.257 176.327 176.000 0.116 0.000 1.443 310 Q CA 0.080 55.940 55.803 0.094 0.000 0.996 310 Q CB -1.250 27.509 28.738 0.035 0.000 1.180 310 Q HN 0.438 nan 8.270 nan 0.000 0.338 311 L N -0.558 120.752 121.223 0.144 0.000 2.362 311 L HA 0.057 4.397 4.340 0.000 0.000 0.219 311 L C 1.174 178.121 176.870 0.128 0.000 1.134 311 L CA 1.609 56.533 54.840 0.140 0.000 0.807 311 L CB -0.725 41.434 42.059 0.168 0.000 0.927 311 L HN 0.879 nan 8.230 nan 0.000 0.447 312 C N -5.767 113.627 119.300 0.157 0.000 3.306 312 C HA 0.432 4.893 4.460 0.000 0.000 0.335 312 C C 0.970 176.028 174.990 0.112 0.000 1.382 312 C CA -0.986 58.121 59.018 0.148 0.000 1.254 312 C CB 0.963 28.852 27.740 0.249 0.000 1.555 312 C HN 0.086 nan 8.230 nan 0.000 0.463 313 D N 1.117 121.547 120.400 0.050 0.000 2.240 313 D HA 0.165 4.806 4.640 0.000 0.000 0.206 313 D C 0.412 176.677 176.300 -0.059 0.000 0.963 313 D CA 1.366 55.346 54.000 -0.034 0.000 0.863 313 D CB 0.162 41.030 40.800 0.114 0.000 0.973 313 D HN 0.854 nan 8.370 nan 0.000 0.501 314 N N -0.451 118.294 118.700 0.075 0.000 3.127 314 N HA 0.269 5.009 4.740 0.000 0.000 0.239 314 N C -1.402 174.278 175.510 0.282 0.000 1.407 314 N CA -0.625 52.462 53.050 0.062 0.000 0.891 314 N CB 1.621 40.123 38.487 0.024 0.000 1.447 314 N HN -0.037 nan 8.380 nan 0.000 0.507 315 F N -1.380 118.738 119.950 0.281 0.000 2.678 315 F HA 0.616 5.143 4.527 0.000 0.000 0.308 315 F C -2.053 173.929 175.800 0.304 0.000 1.118 315 F CA -0.954 57.217 58.000 0.285 0.000 0.959 315 F CB 1.458 40.715 39.000 0.427 0.000 1.305 315 F HN 0.608 nan 8.300 nan 0.000 0.443 316 N N 0.862 119.938 118.700 0.627 0.000 2.425 316 N HA 0.226 4.966 4.740 0.000 0.000 0.289 316 N C -1.949 173.814 175.510 0.422 0.000 1.074 316 N CA -0.559 52.798 53.050 0.511 0.000 0.905 316 N CB 1.581 40.265 38.487 0.328 0.000 1.586 316 N HN 0.843 nan 8.380 nan 0.000 0.490 317 H N 1.630 120.913 119.070 0.356 0.000 2.511 317 H HA 0.465 5.021 4.556 0.000 0.000 0.346 317 H C -0.577 174.717 175.328 -0.057 0.000 1.128 317 H CA 0.103 56.154 56.048 0.004 0.000 1.342 317 H CB 1.215 30.952 29.762 -0.043 0.000 1.470 317 H HN 0.600 nan 8.280 nan 0.000 0.546 318 F N -1.011 118.856 119.950 -0.139 0.000 2.643 318 F HA 0.439 4.966 4.527 -0.000 0.000 0.314 318 F C -0.416 175.192 175.800 -0.320 0.000 1.096 318 F CA -1.257 56.657 58.000 -0.144 0.000 0.953 318 F CB 1.644 40.632 39.000 -0.021 0.000 1.345 318 F HN 0.291 nan 8.300 nan 0.000 0.468 319 S N 2.334 118.124 115.700 0.151 0.000 2.312 319 S HA 0.537 5.008 4.470 0.000 0.000 0.173 319 S C -1.604 173.082 174.600 0.144 0.000 1.488 319 S CA -0.413 57.876 58.200 0.148 0.000 1.239 319 S CB -0.201 63.053 63.200 0.090 0.000 1.215 319 S HN 0.547 nan 8.310 nan 0.000 0.438 320 L N 3.511 124.870 121.223 0.226 0.000 2.361 320 L HA 0.490 4.831 4.340 0.000 0.000 0.278 320 L C 0.424 177.223 176.870 -0.120 0.000 1.113 320 L CA 0.516 55.361 54.840 0.009 0.000 0.849 320 L CB 0.795 42.897 42.059 0.072 0.000 1.155 320 L HN 0.488 nan 8.230 nan 0.000 0.452 321 S N 3.660 119.202 115.700 -0.264 0.000 2.473 321 S HA 0.740 5.210 4.470 0.000 0.000 0.307 321 S C -0.811 173.554 174.600 -0.391 0.000 1.094 321 S CA -0.411 57.700 58.200 -0.148 0.000 1.070 321 S CB 1.129 64.443 63.200 0.189 0.000 1.019 321 S HN 0.361 nan 8.310 nan 0.000 0.480 322 Y N 0.548 120.957 120.300 0.183 0.000 2.773 322 Y HA 0.462 5.012 4.550 0.000 0.000 0.323 322 Y C 1.536 177.493 175.900 0.096 0.000 1.183 322 Y CA -1.166 57.010 58.100 0.126 0.000 1.144 322 Y CB 0.776 39.279 38.460 0.072 0.000 1.340 322 Y HN 0.486 nan 8.280 nan 0.000 0.531 323 K N 0.070 120.628 120.400 0.263 0.000 2.002 323 K HA -0.172 4.149 4.320 0.000 0.000 0.209 323 K C 0.465 177.140 176.600 0.124 0.000 1.048 323 K CA 2.412 58.791 56.287 0.153 0.000 0.930 323 K CB -0.177 32.399 32.500 0.126 0.000 0.714 323 K HN 0.686 nan 8.250 nan 0.000 0.438 324 D N -0.743 119.722 120.400 0.109 0.000 2.301 324 D HA 0.051 4.691 4.640 0.000 0.000 0.206 324 D C 0.734 177.102 176.300 0.115 0.000 0.979 324 D CA 0.367 54.416 54.000 0.081 0.000 0.874 324 D CB 0.848 41.664 40.800 0.026 0.000 0.968 324 D HN 0.026 nan 8.370 nan 0.000 0.510 325 S N -1.990 113.801 115.700 0.152 0.000 2.873 325 S HA 0.717 5.187 4.470 0.000 0.000 0.303 325 S C -1.026 173.799 174.600 0.374 0.000 1.222 325 S CA -0.167 58.180 58.200 0.244 0.000 0.923 325 S CB 1.484 64.843 63.200 0.265 0.000 1.286 325 S HN 0.205 nan 8.310 nan 0.000 0.571 326 G N 0.064 109.161 108.800 0.495 0.000 2.559 326 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 326 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 326 G C -2.421 172.823 174.900 0.574 0.000 1.424 326 G CA -0.585 44.817 45.100 0.503 0.000 0.786 326 G HN 0.692 nan 8.290 nan 0.000 0.485 327 L N -0.083 121.446 121.223 0.509 0.000 2.406 327 L HA 0.535 4.875 4.340 0.000 0.000 0.272 327 L C -1.520 175.688 176.870 0.563 0.000 0.980 327 L CA -0.503 54.638 54.840 0.502 0.000 0.831 327 L CB 2.647 44.988 42.059 0.470 0.000 1.253 327 L HN 0.667 nan 8.230 nan 0.000 0.406 328 W N 4.257 125.708 121.300 0.252 0.000 2.532 328 W HA 0.700 5.360 4.660 -0.000 0.000 0.321 328 W C 0.163 176.592 176.519 -0.150 0.000 1.037 328 W CA 0.262 57.666 57.345 0.098 0.000 1.220 328 W CB 1.802 31.338 29.460 0.127 0.000 1.361 328 W HN 0.605 nan 8.180 nan 0.000 0.468 329 G N 3.641 111.814 108.800 -1.045 0.000 2.452 329 G HA2 0.366 4.326 3.960 0.000 0.000 0.224 329 G HA3 0.366 4.326 3.960 0.000 0.000 0.224 329 G C -1.600 172.534 174.900 -1.276 0.000 1.208 329 G CA -0.239 44.316 45.100 -0.909 0.000 0.946 329 G HN 1.034 nan 8.290 nan 0.000 0.481 330 F N -0.929 118.546 119.950 -0.792 0.000 2.685 330 F HA 0.873 5.400 4.527 0.000 0.000 0.315 330 F C -0.786 175.040 175.800 0.042 0.000 1.126 330 F CA -0.951 56.693 58.000 -0.593 0.000 0.950 330 F CB 1.773 40.279 39.000 -0.823 0.000 1.360 330 F HN 0.593 nan 8.300 nan 0.000 0.469 331 S N 0.614 116.220 115.700 -0.157 0.000 2.568 331 S HA 0.778 5.248 4.470 0.000 0.000 0.293 331 S C -1.057 173.368 174.600 -0.292 0.000 1.089 331 S CA -0.665 57.429 58.200 -0.177 0.000 0.945 331 S CB 2.025 65.333 63.200 0.179 0.000 1.077 331 S HN 0.896 nan 8.310 nan 0.000 0.485 332 T N 0.504 114.915 114.554 -0.238 0.000 2.840 332 T HA 0.710 5.060 4.350 0.000 0.000 0.317 332 T C -2.015 172.689 174.700 0.006 0.000 1.401 332 T CA -0.351 61.719 62.100 -0.051 0.000 1.028 332 T CB 1.360 70.166 68.868 -0.104 0.000 1.317 332 T HN 0.869 nan 8.240 nan 0.000 0.495 333 A N 1.904 124.734 122.820 0.016 0.000 2.393 333 A HA 0.851 5.172 4.320 0.000 0.000 0.306 333 A C -0.320 177.164 177.584 -0.167 0.000 1.050 333 A CA -0.617 51.304 52.037 -0.192 0.000 0.724 333 A CB 1.967 20.881 19.000 -0.145 0.000 1.248 333 A HN 0.941 nan 8.150 nan 0.000 0.424 334 T N 0.470 114.852 114.554 -0.287 0.000 2.932 334 T HA 0.500 4.850 4.350 0.000 0.000 0.318 334 T C 0.163 174.737 174.700 -0.210 0.000 1.265 334 T CA -0.431 61.573 62.100 -0.160 0.000 1.036 334 T CB 1.310 70.141 68.868 -0.062 0.000 1.209 334 T HN 0.608 nan 8.240 nan 0.000 0.484 335 R N 1.965 122.395 120.500 -0.116 0.000 2.362 335 R HA 0.287 4.627 4.340 0.000 0.000 0.227 335 R C 0.774 177.044 176.300 -0.051 0.000 0.905 335 R CA -0.005 56.038 56.100 -0.095 0.000 1.067 335 R CB 0.160 30.437 30.300 -0.039 0.000 1.078 335 R HN 0.534 nan 8.270 nan 0.000 0.516 336 N N 1.098 119.778 118.700 -0.033 0.000 2.968 336 N HA -0.005 4.735 4.740 0.000 0.000 0.271 336 N C 1.116 176.612 175.510 -0.024 0.000 1.174 336 N CA -0.287 52.759 53.050 -0.006 0.000 1.096 336 N CB 0.792 39.295 38.487 0.027 0.000 1.403 336 N HN 0.014 nan 8.380 nan 0.000 0.522 337 V N -0.004 119.888 119.914 -0.036 0.000 3.305 337 V HA -0.061 4.059 4.120 0.000 0.000 0.269 337 V C 1.658 177.732 176.094 -0.034 0.000 1.157 337 V CA 1.664 63.938 62.300 -0.043 0.000 1.157 337 V CB -0.661 31.133 31.823 -0.048 0.000 0.772 337 V HN 0.606 nan 8.190 nan 0.000 0.498 338 T N -3.655 110.883 114.554 -0.027 0.000 3.069 338 T HA 0.374 4.724 4.350 0.000 0.000 0.252 338 T C 1.000 175.674 174.700 -0.043 0.000 1.053 338 T CA 0.276 62.356 62.100 -0.032 0.000 0.964 338 T CB -0.003 68.850 68.868 -0.024 0.000 1.005 338 T HN 0.467 nan 8.240 nan 0.000 0.532 339 M N 0.111 119.689 119.600 -0.036 0.000 2.625 339 M HA 0.470 4.951 4.480 0.000 0.000 0.396 339 M C 0.808 177.087 176.300 -0.034 0.000 1.174 339 M CA -0.122 55.152 55.300 -0.045 0.000 0.898 339 M CB 0.323 32.907 32.600 -0.027 0.000 1.450 339 M HN 0.101 nan 8.290 nan 0.000 0.522 340 I N 1.628 122.177 120.570 -0.036 0.000 2.264 340 I HA -0.321 3.849 4.170 0.000 0.000 0.248 340 I C 2.332 178.423 176.117 -0.045 0.000 1.111 340 I CA 1.579 62.861 61.300 -0.029 0.000 1.382 340 I CB -0.319 37.660 38.000 -0.034 0.000 1.060 340 I HN 0.477 nan 8.210 nan 0.000 0.418 341 D N 0.689 121.044 120.400 -0.075 0.000 2.149 341 D HA -0.256 4.384 4.640 0.000 0.000 0.198 341 D C 1.403 177.620 176.300 -0.138 0.000 0.990 341 D CA 1.525 55.459 54.000 -0.109 0.000 0.839 341 D CB -0.605 40.114 40.800 -0.136 0.000 0.948 341 D HN 0.367 nan 8.370 nan 0.000 0.460 342 D N 0.700 121.013 120.400 -0.146 0.000 2.149 342 D HA -0.058 4.582 4.640 0.000 0.000 0.201 342 D C 2.305 178.565 176.300 -0.066 0.000 0.972 342 D CA 0.087 53.961 54.000 -0.210 0.000 0.835 342 D CB -0.065 40.645 40.800 -0.150 0.000 0.966 342 D HN 0.229 nan 8.370 nan 0.000 0.476 343 L N 0.999 122.239 121.223 0.028 0.000 1.989 343 L HA -0.182 4.158 4.340 0.000 0.000 0.211 343 L C 2.238 179.109 176.870 0.003 0.000 1.071 343 L CA 1.157 56.047 54.840 0.084 0.000 0.749 343 L CB -0.160 41.953 42.059 0.090 0.000 0.890 343 L HN -0.028 nan 8.230 nan 0.000 0.431 344 I N -0.547 120.003 120.570 -0.034 0.000 2.252 344 I HA -0.301 3.869 4.170 0.000 0.000 0.245 344 I C 2.481 178.461 176.117 -0.228 0.000 1.102 344 I CA 1.492 62.726 61.300 -0.110 0.000 1.385 344 I CB -1.726 36.230 38.000 -0.074 0.000 1.064 344 I HN 0.433 nan 8.210 nan 0.000 0.414 345 H N 1.049 119.943 119.070 -0.294 0.000 2.290 345 H HA -0.199 4.357 4.556 0.000 0.000 0.298 345 H C 2.071 177.201 175.328 -0.330 0.000 1.087 345 H CA 2.025 57.857 56.048 -0.361 0.000 1.291 345 H CB -0.304 29.186 29.762 -0.453 0.000 1.369 345 H HN 0.100 nan 8.280 nan 0.000 0.492 346 F N 0.289 120.056 119.950 -0.304 0.000 2.134 346 F HA -0.153 4.375 4.527 0.001 0.000 0.299 346 F C 2.747 178.259 175.800 -0.480 0.000 1.097 346 F CA 1.635 59.420 58.000 -0.358 0.000 1.264 346 F CB -1.016 37.870 39.000 -0.190 0.000 1.001 346 F HN 0.195 nan 8.300 nan 0.000 0.479 347 T N 0.431 114.749 114.554 -0.393 0.000 2.674 347 T HA -0.175 4.175 4.350 0.000 0.000 0.265 347 T C 2.041 176.060 174.700 -1.135 0.000 1.039 347 T CA 1.325 62.931 62.100 -0.823 0.000 1.150 347 T CB -0.596 67.588 68.868 -1.139 0.000 0.864 347 T HN -0.007 nan 8.240 nan 0.000 0.427 348 L N 0.879 121.474 121.223 -1.046 0.000 2.131 348 L HA -0.008 4.332 4.340 0.000 0.000 0.210 348 L C 2.428 179.004 176.870 -0.491 0.000 1.092 348 L CA 1.488 55.783 54.840 -0.909 0.000 0.759 348 L CB -0.572 41.100 42.059 -0.645 0.000 0.903 348 L HN 0.042 nan 8.230 nan 0.000 0.435 349 K N -0.634 119.491 120.400 -0.458 0.000 2.097 349 K HA -0.102 4.218 4.320 0.000 0.000 0.205 349 K C 2.080 178.598 176.600 -0.137 0.000 1.050 349 K CA 0.836 56.949 56.287 -0.290 0.000 0.938 349 K CB -0.174 32.128 32.500 -0.329 0.000 0.718 349 K HN 0.368 nan 8.250 nan 0.000 0.442 350 Q N -0.671 119.007 119.800 -0.205 0.000 2.079 350 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 350 Q C 2.010 178.058 176.000 0.080 0.000 0.974 350 Q CA 1.035 56.789 55.803 -0.081 0.000 0.840 350 Q CB -0.246 28.341 28.738 -0.251 0.000 0.898 350 Q HN 0.360 nan 8.270 nan 0.000 0.430 351 W N 1.671 122.763 121.300 -0.347 0.000 2.338 351 W HA -0.123 4.537 4.660 -0.000 0.000 0.304 351 W C 1.821 178.385 176.519 0.075 0.000 1.212 351 W CA 0.621 57.904 57.345 -0.103 0.000 1.264 351 W CB -1.334 28.063 29.460 -0.104 0.000 1.142 351 W HN 0.360 nan 8.180 nan 0.000 0.512 352 N N -0.037 118.809 118.700 0.244 0.000 2.137 352 N HA -0.212 4.528 4.740 0.000 0.000 0.190 352 N C 1.733 177.449 175.510 0.343 0.000 1.017 352 N CA 1.578 54.790 53.050 0.269 0.000 0.859 352 N CB -0.423 38.150 38.487 0.143 0.000 1.002 352 N HN 0.160 nan 8.380 nan 0.000 0.428 353 R N 0.759 121.422 120.500 0.272 0.000 2.200 353 R HA -0.055 4.285 4.340 0.000 0.000 0.234 353 R C 1.956 178.385 176.300 0.214 0.000 1.127 353 R CA 0.665 56.904 56.100 0.232 0.000 0.989 353 R CB -0.281 30.150 30.300 0.218 0.000 0.869 353 R HN 0.333 nan 8.270 nan 0.000 0.459 354 L N -0.136 121.250 121.223 0.273 0.000 2.191 354 L HA -0.143 4.198 4.340 0.000 0.000 0.212 354 L C 1.800 178.742 176.870 0.120 0.000 1.103 354 L CA 1.229 56.187 54.840 0.196 0.000 0.769 354 L CB -0.405 41.793 42.059 0.233 0.000 0.908 354 L HN 0.225 nan 8.230 nan 0.000 0.438 355 T N -0.254 114.376 114.554 0.126 0.000 3.009 355 T HA 0.040 4.390 4.350 0.000 0.000 0.258 355 T C 1.715 176.364 174.700 -0.085 0.000 1.063 355 T CA 0.999 63.101 62.100 0.004 0.000 1.139 355 T CB 0.234 69.100 68.868 -0.003 0.000 0.890 355 T HN 0.444 nan 8.240 nan 0.000 0.471 356 I N -1.222 119.333 120.570 -0.025 0.000 4.244 356 I HA 0.354 4.525 4.170 0.000 0.000 0.318 356 I C 1.355 177.470 176.117 -0.002 0.000 1.282 356 I CA 0.053 61.319 61.300 -0.056 0.000 1.276 356 I CB 0.526 38.487 38.000 -0.065 0.000 1.183 356 I HN 0.119 nan 8.210 nan 0.000 0.431 357 S N 0.431 116.155 115.700 0.040 0.000 2.993 357 S HA 0.248 4.718 4.470 0.000 0.000 0.257 357 S C 0.153 174.777 174.600 0.041 0.000 0.997 357 S CA -0.190 58.033 58.200 0.038 0.000 1.191 357 S CB -0.321 62.908 63.200 0.050 0.000 1.143 357 S HN 0.153 nan 8.310 nan 0.000 0.655 358 V N 4.592 124.534 119.914 0.046 0.000 2.644 358 V HA 0.344 4.464 4.120 0.000 0.000 0.305 358 V C 0.720 176.817 176.094 0.004 0.000 1.053 358 V CA 1.121 63.438 62.300 0.029 0.000 1.186 358 V CB 0.491 32.325 31.823 0.018 0.000 0.895 358 V HN 0.724 nan 8.190 nan 0.000 0.490 359 T N 1.798 116.350 114.554 -0.004 0.000 2.874 359 T HA 0.237 4.587 4.350 0.000 0.000 0.281 359 T C 0.895 175.581 174.700 -0.024 0.000 0.994 359 T CA 0.262 62.356 62.100 -0.011 0.000 1.015 359 T CB 1.133 69.996 68.868 -0.008 0.000 1.028 359 T HN 0.785 nan 8.240 nan 0.000 0.523 360 D N 0.665 121.052 120.400 -0.022 0.000 2.123 360 D HA -0.115 4.526 4.640 0.000 0.000 0.196 360 D C 1.999 178.279 176.300 -0.033 0.000 0.992 360 D CA 1.697 55.681 54.000 -0.027 0.000 0.833 360 D CB -0.288 40.499 40.800 -0.021 0.000 0.954 360 D HN 0.678 nan 8.370 nan 0.000 0.455 361 T N -0.208 114.329 114.554 -0.029 0.000 2.788 361 T HA -0.119 4.231 4.350 0.000 0.000 0.268 361 T C 1.624 176.299 174.700 -0.042 0.000 1.044 361 T CA 1.131 63.212 62.100 -0.031 0.000 1.139 361 T CB -0.240 68.615 68.868 -0.023 0.000 0.867 361 T HN 0.287 nan 8.240 nan 0.000 0.454 362 E N 0.306 120.477 120.200 -0.048 0.000 2.077 362 E HA -0.081 4.270 4.350 0.000 0.000 0.193 362 E C 2.309 178.854 176.600 -0.092 0.000 0.989 362 E CA 0.845 57.201 56.400 -0.073 0.000 0.800 362 E CB -0.126 29.524 29.700 -0.083 0.000 0.746 362 E HN 0.244 nan 8.360 nan 0.000 0.452 363 V N 1.650 121.516 119.914 -0.079 0.000 2.427 363 V HA -0.197 3.924 4.120 0.000 0.000 0.248 363 V C 2.146 178.193 176.094 -0.078 0.000 1.051 363 V CA 1.503 63.753 62.300 -0.084 0.000 1.048 363 V CB -0.327 31.456 31.823 -0.067 0.000 0.666 363 V HN 0.189 nan 8.190 nan 0.000 0.456 364 E N 0.071 120.233 120.200 -0.065 0.000 2.072 364 E HA -0.192 4.158 4.350 0.000 0.000 0.191 364 E C 2.316 178.876 176.600 -0.066 0.000 0.985 364 E CA 0.974 57.337 56.400 -0.062 0.000 0.801 364 E CB -0.334 29.337 29.700 -0.048 0.000 0.750 364 E HN 0.480 nan 8.360 nan 0.000 0.452 365 R N 0.578 121.041 120.500 -0.062 0.000 2.081 365 R HA -0.090 4.250 4.340 0.000 0.000 0.235 365 R C 2.180 178.439 176.300 -0.069 0.000 1.131 365 R CA 1.325 57.391 56.100 -0.057 0.000 0.960 365 R CB -0.140 30.131 30.300 -0.048 0.000 0.856 365 R HN 0.122 nan 8.270 nan 0.000 0.436 366 A N 1.191 123.960 122.820 -0.085 0.000 1.933 366 A HA -0.172 4.148 4.320 0.000 0.000 0.218 366 A C 1.992 179.518 177.584 -0.097 0.000 1.175 366 A CA 1.485 53.465 52.037 -0.094 0.000 0.628 366 A CB -0.296 18.632 19.000 -0.120 0.000 0.814 366 A HN 0.322 nan 8.150 nan 0.000 0.444 367 K N -0.102 120.234 120.400 -0.106 0.000 2.009 367 K HA -0.118 4.202 4.320 0.000 0.000 0.210 367 K C 2.420 178.920 176.600 -0.167 0.000 1.049 367 K CA 1.699 57.905 56.287 -0.135 0.000 0.929 367 K CB -0.260 32.164 32.500 -0.128 0.000 0.714 367 K HN 0.442 nan 8.250 nan 0.000 0.440 368 S N 1.399 117.019 115.700 -0.133 0.000 2.359 368 S HA -0.109 4.362 4.470 0.000 0.000 0.224 368 S C 1.946 176.478 174.600 -0.113 0.000 1.035 368 S CA 1.149 59.272 58.200 -0.129 0.000 1.018 368 S CB -0.243 62.908 63.200 -0.081 0.000 0.876 368 S HN 0.195 nan 8.310 nan 0.000 0.448 369 L N 0.864 122.041 121.223 -0.078 0.000 2.141 369 L HA 0.004 4.344 4.340 0.000 0.000 0.209 369 L C 2.351 179.194 176.870 -0.045 0.000 1.094 369 L CA 0.727 55.540 54.840 -0.045 0.000 0.763 369 L CB -0.394 41.652 42.059 -0.023 0.000 0.908 369 L HN 0.300 nan 8.230 nan 0.000 0.437 370 L N -0.025 121.155 121.223 -0.072 0.000 2.056 370 L HA -0.229 4.111 4.340 0.000 0.000 0.207 370 L C 2.626 179.449 176.870 -0.078 0.000 1.078 370 L CA 1.515 56.326 54.840 -0.048 0.000 0.749 370 L CB -0.141 41.884 42.059 -0.056 0.000 0.901 370 L HN 0.259 nan 8.230 nan 0.000 0.433 371 K N -0.487 119.761 120.400 -0.253 0.000 2.057 371 K HA -0.240 4.080 4.320 0.000 0.000 0.207 371 K C 1.923 178.471 176.600 -0.088 0.000 1.049 371 K CA 1.313 57.290 56.287 -0.516 0.000 0.931 371 K CB -0.252 31.659 32.500 -0.982 0.000 0.714 371 K HN 0.149 nan 8.250 nan 0.000 0.440 372 L N 1.980 123.177 121.223 -0.043 0.000 2.083 372 L HA -0.227 4.114 4.340 0.000 0.000 0.209 372 L C 2.564 179.486 176.870 0.087 0.000 1.083 372 L CA 1.695 56.565 54.840 0.049 0.000 0.752 372 L CB -0.506 41.566 42.059 0.022 0.000 0.899 372 L HN 0.238 nan 8.230 nan 0.000 0.433 373 Q N -1.551 118.292 119.800 0.072 0.000 2.083 373 Q HA -0.196 4.144 4.340 0.000 0.000 0.198 373 Q C 2.073 178.151 176.000 0.131 0.000 0.969 373 Q CA 1.593 57.447 55.803 0.085 0.000 0.838 373 Q CB -0.559 28.221 28.738 0.070 0.000 0.900 373 Q HN 0.392 nan 8.270 nan 0.000 0.436 374 L N 1.309 122.656 121.223 0.206 0.000 2.046 374 L HA -0.010 4.330 4.340 0.000 0.000 0.208 374 L C 2.470 179.575 176.870 0.392 0.000 1.077 374 L CA 2.164 57.221 54.840 0.361 0.000 0.747 374 L CB -1.156 41.198 42.059 0.492 0.000 0.896 374 L HN 0.495 nan 8.230 nan 0.000 0.432 375 G N -1.731 107.281 108.800 0.354 0.000 2.418 375 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 375 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 375 G C 1.490 176.496 174.900 0.176 0.000 1.158 375 G CA 0.467 45.740 45.100 0.288 0.000 0.771 375 G HN 0.454 nan 8.290 nan 0.000 0.545 376 Q N -0.753 119.124 119.800 0.129 0.000 2.230 376 Q HA 0.060 4.400 4.340 0.000 0.000 0.202 376 Q C 2.404 178.423 176.000 0.031 0.000 0.963 376 Q CA 0.636 56.482 55.803 0.073 0.000 0.866 376 Q CB -0.099 28.674 28.738 0.058 0.000 0.931 376 Q HN 0.443 nan 8.270 nan 0.000 0.452 377 L N -1.058 120.164 121.223 -0.002 0.000 2.095 377 L HA -0.096 4.244 4.340 0.000 0.000 0.204 377 L C 1.438 178.163 176.870 -0.243 0.000 1.080 377 L CA 1.689 56.433 54.840 -0.160 0.000 0.759 377 L CB -0.149 41.738 42.059 -0.288 0.000 0.914 377 L HN 0.082 nan 8.230 nan 0.000 0.439 378 Y N -0.273 120.066 120.300 0.065 0.000 2.476 378 Y HA 0.170 4.720 4.550 0.000 0.000 0.283 378 Y C 1.200 177.109 175.900 0.015 0.000 1.109 378 Y CA 0.298 58.420 58.100 0.038 0.000 1.246 378 Y CB 0.069 38.553 38.460 0.040 0.000 1.068 378 Y HN 0.236 nan 8.280 nan 0.000 0.552 379 E N 0.133 120.421 120.200 0.147 0.000 2.663 379 E HA 0.162 4.512 4.350 0.000 0.000 0.240 379 E C -0.125 176.506 176.600 0.051 0.000 1.227 379 E CA -0.229 56.220 56.400 0.081 0.000 1.528 379 E CB 0.519 30.259 29.700 0.067 0.000 1.472 379 E HN -0.003 nan 8.360 nan 0.000 0.433 380 S N -0.633 115.091 115.700 0.040 0.000 2.632 380 S HA 0.355 4.825 4.470 0.000 0.000 0.267 380 S C 1.145 175.758 174.600 0.021 0.000 1.276 380 S CA -0.316 57.898 58.200 0.025 0.000 0.998 380 S CB 1.165 64.373 63.200 0.012 0.000 0.953 380 S HN 0.376 nan 8.310 nan 0.000 0.547 381 G N 1.989 110.801 108.800 0.020 0.000 3.371 381 G HA2 0.115 4.075 3.960 0.000 0.000 0.248 381 G HA3 0.115 4.075 3.960 0.000 0.000 0.248 381 G C 0.135 175.046 174.900 0.020 0.000 1.161 381 G CA -0.312 44.799 45.100 0.019 0.000 0.796 381 G HN 0.598 nan 8.290 nan 0.000 0.539 382 N N 0.579 119.290 118.700 0.017 0.000 2.469 382 N HA 0.321 5.061 4.740 0.000 0.000 0.253 382 N C -1.895 173.624 175.510 0.015 0.000 0.970 382 N CA -2.096 50.965 53.050 0.018 0.000 0.940 382 N CB 2.552 41.049 38.487 0.017 0.000 1.128 382 N HN -0.198 nan 8.380 nan 0.000 0.503 383 P HA -0.142 nan 4.420 nan 0.000 0.218 383 P C 1.477 178.788 177.300 0.018 0.000 1.149 383 P CA 0.902 64.010 63.100 0.014 0.000 0.817 383 P CB 0.315 32.024 31.700 0.016 0.000 0.785 384 V N -2.683 117.245 119.914 0.023 0.000 2.515 384 V HA -0.223 3.897 4.120 0.000 0.000 0.250 384 V C 1.713 177.820 176.094 0.022 0.000 1.058 384 V CA 1.937 64.253 62.300 0.027 0.000 1.064 384 V CB -1.771 30.073 31.823 0.036 0.000 0.675 384 V HN 0.063 nan 8.190 nan 0.000 0.461 385 N N 0.707 119.417 118.700 0.017 0.000 2.142 385 N HA -0.165 4.575 4.740 0.000 0.000 0.186 385 N C 1.585 177.096 175.510 0.003 0.000 1.023 385 N CA 1.545 54.601 53.050 0.010 0.000 0.852 385 N CB -0.245 38.243 38.487 0.001 0.000 0.998 385 N HN 0.539 nan 8.380 nan 0.000 0.424 386 D N 0.909 121.315 120.400 0.010 0.000 2.144 386 D HA -0.089 4.552 4.640 0.000 0.000 0.199 386 D C 1.907 178.209 176.300 0.002 0.000 0.984 386 D CA 0.677 54.689 54.000 0.019 0.000 0.834 386 D CB -0.192 40.620 40.800 0.022 0.000 0.955 386 D HN 0.270 nan 8.370 nan 0.000 0.465 387 A N 1.095 123.913 122.820 -0.003 0.000 1.898 387 A HA -0.203 4.117 4.320 0.000 0.000 0.216 387 A C 2.046 179.600 177.584 -0.050 0.000 1.181 387 A CA 1.611 53.637 52.037 -0.019 0.000 0.620 387 A CB -0.771 18.228 19.000 -0.003 0.000 0.819 387 A HN 0.179 nan 8.150 nan 0.000 0.442 388 N N -0.157 118.521 118.700 -0.038 0.000 2.084 388 N HA -0.074 4.667 4.740 0.000 0.000 0.190 388 N C 1.613 176.998 175.510 -0.208 0.000 1.030 388 N CA 1.494 54.498 53.050 -0.076 0.000 0.849 388 N CB -0.317 38.197 38.487 0.046 0.000 1.012 388 N HN 0.454 nan 8.380 nan 0.000 0.423 389 L N 0.372 121.531 121.223 -0.107 0.000 2.046 389 L HA -0.135 4.205 4.340 0.000 0.000 0.208 389 L C 2.259 179.084 176.870 -0.075 0.000 1.077 389 L CA 0.830 55.624 54.840 -0.077 0.000 0.747 389 L CB -0.458 41.627 42.059 0.043 0.000 0.896 389 L HN 0.276 nan 8.230 nan 0.000 0.432 390 L N -0.326 120.865 121.223 -0.054 0.000 1.976 390 L HA -0.159 4.181 4.340 0.000 0.000 0.209 390 L C 2.549 179.352 176.870 -0.113 0.000 1.071 390 L CA 1.817 56.621 54.840 -0.059 0.000 0.746 390 L CB -0.861 41.172 42.059 -0.042 0.000 0.890 390 L HN 0.333 nan 8.230 nan 0.000 0.432 391 G N -0.858 107.855 108.800 -0.145 0.000 2.476 391 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 391 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 391 G C 1.643 176.403 174.900 -0.233 0.000 1.164 391 G CA 0.945 45.940 45.100 -0.174 0.000 0.768 391 G HN 0.574 nan 8.290 nan 0.000 0.560 392 A N 0.606 123.177 122.820 -0.415 0.000 1.902 392 A HA -0.036 4.284 4.320 0.000 0.000 0.217 392 A C 2.199 179.639 177.584 -0.241 0.000 1.181 392 A CA 1.992 53.709 52.037 -0.533 0.000 0.623 392 A CB -0.385 17.936 19.000 -1.133 0.000 0.818 392 A HN 0.480 nan 8.150 nan 0.000 0.443 393 E N -0.321 119.772 120.200 -0.177 0.000 2.107 393 E HA -0.108 4.243 4.350 0.000 0.000 0.191 393 E C 2.035 178.587 176.600 -0.080 0.000 0.982 393 E CA 1.385 57.725 56.400 -0.100 0.000 0.809 393 E CB -0.274 29.387 29.700 -0.066 0.000 0.756 393 E HN 0.628 nan 8.360 nan 0.000 0.459 394 V N -0.801 119.063 119.914 -0.083 0.000 2.809 394 V HA -0.132 3.988 4.120 0.000 0.000 0.256 394 V C 2.015 178.079 176.094 -0.049 0.000 1.080 394 V CA 1.127 63.389 62.300 -0.063 0.000 1.102 394 V CB -0.549 31.236 31.823 -0.063 0.000 0.705 394 V HN 0.152 nan 8.190 nan 0.000 0.475 395 L N -0.649 120.543 121.223 -0.052 0.000 2.179 395 L HA 0.068 4.408 4.340 0.000 0.000 0.208 395 L C 2.481 179.352 176.870 0.000 0.000 1.096 395 L CA 1.472 56.301 54.840 -0.019 0.000 0.779 395 L CB -0.190 41.866 42.059 -0.004 0.000 0.922 395 L HN 0.271 nan 8.230 nan 0.000 0.443 396 I N -0.289 120.275 120.570 -0.011 0.000 2.494 396 I HA -0.165 4.006 4.170 0.000 0.000 0.250 396 I C 1.804 177.914 176.117 -0.012 0.000 1.112 396 I CA 1.006 62.306 61.300 0.000 0.000 1.438 396 I CB 0.054 38.053 38.000 -0.001 0.000 1.111 396 I HN 0.236 nan 8.210 nan 0.000 0.431 397 K N 0.531 120.914 120.400 -0.030 0.000 2.413 397 K HA 0.398 4.718 4.320 0.000 0.000 0.204 397 K C 1.073 177.656 176.600 -0.030 0.000 1.041 397 K CA 0.486 56.754 56.287 -0.031 0.000 1.082 397 K CB 0.965 33.438 32.500 -0.046 0.000 0.871 397 K HN 0.165 nan 8.250 nan 0.000 0.535 398 G N 1.566 110.348 108.800 -0.029 0.000 2.168 398 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 398 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 398 G C -0.026 174.851 174.900 -0.037 0.000 0.997 398 G CA 0.630 45.713 45.100 -0.029 0.000 0.708 398 G HN 0.793 nan 8.290 nan 0.000 0.520 399 S N -2.436 113.236 115.700 -0.047 0.000 2.656 399 S HA 0.642 5.112 4.470 0.000 0.000 0.265 399 S C -1.111 173.450 174.600 -0.065 0.000 1.110 399 S CA -0.300 57.867 58.200 -0.055 0.000 0.821 399 S CB 1.846 65.016 63.200 -0.051 0.000 1.099 399 S HN 0.898 nan 8.310 nan 0.000 0.471 400 K N 0.972 121.327 120.400 -0.073 0.000 2.394 400 K HA 0.564 4.885 4.320 0.000 0.000 0.260 400 K C -1.054 175.482 176.600 -0.106 0.000 0.967 400 K CA -0.926 55.308 56.287 -0.087 0.000 0.855 400 K CB 1.117 33.568 32.500 -0.083 0.000 1.101 400 K HN 0.640 nan 8.250 nan 0.000 0.433 401 L N 4.191 125.347 121.223 -0.111 0.000 2.499 401 L HA 0.072 4.412 4.340 0.000 0.000 0.273 401 L C -0.095 176.673 176.870 -0.170 0.000 1.195 401 L CA 0.736 55.514 54.840 -0.104 0.000 0.882 401 L CB 0.735 42.766 42.059 -0.046 0.000 1.133 401 L HN 0.769 nan 8.230 nan 0.000 0.483 402 S N 4.233 119.846 115.700 -0.146 0.000 2.585 402 S HA 0.099 4.570 4.470 0.000 0.000 0.273 402 S C 0.994 175.459 174.600 -0.226 0.000 1.339 402 S CA -0.564 57.527 58.200 -0.182 0.000 1.028 402 S CB 0.797 63.911 63.200 -0.144 0.000 0.906 402 S HN 0.723 nan 8.310 nan 0.000 0.528 403 L N 3.106 124.154 121.223 -0.292 0.000 2.201 403 L HA 0.169 4.509 4.340 0.000 0.000 0.212 403 L C 2.329 178.919 176.870 -0.468 0.000 1.105 403 L CA 2.150 56.764 54.840 -0.377 0.000 0.775 403 L CB -1.437 40.362 42.059 -0.433 0.000 0.913 403 L HN 1.020 nan 8.230 nan 0.000 0.440 404 G N -1.301 107.287 108.800 -0.354 0.000 2.418 404 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 404 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 404 G C 1.422 176.242 174.900 -0.134 0.000 1.158 404 G CA 0.450 45.391 45.100 -0.265 0.000 0.771 404 G HN 0.367 nan 8.290 nan 0.000 0.545 405 E N 0.842 120.970 120.200 -0.120 0.000 2.208 405 E HA 0.027 4.377 4.350 0.000 0.000 0.193 405 E C 2.828 179.361 176.600 -0.112 0.000 0.988 405 E CA 0.848 57.197 56.400 -0.084 0.000 0.828 405 E CB -0.359 29.301 29.700 -0.067 0.000 0.763 405 E HN 0.375 nan 8.360 nan 0.000 0.478 406 A N 0.763 123.505 122.820 -0.130 0.000 1.873 406 A HA -0.129 4.191 4.320 0.000 0.000 0.215 406 A C 1.929 179.391 177.584 -0.203 0.000 1.186 406 A CA 0.885 52.744 52.037 -0.297 0.000 0.616 406 A CB -0.660 18.292 19.000 -0.079 0.000 0.823 406 A HN 0.114 nan 8.150 nan 0.000 0.442 407 F N 0.591 120.389 119.950 -0.253 0.000 2.171 407 F HA -0.098 4.429 4.527 0.000 0.000 0.300 407 F C 2.227 177.921 175.800 -0.176 0.000 1.090 407 F CA 1.339 59.229 58.000 -0.183 0.000 1.293 407 F CB -0.424 38.512 39.000 -0.106 0.000 1.013 407 F HN 0.219 nan 8.300 nan 0.000 0.486 408 K N 0.028 120.445 120.400 0.028 0.000 2.103 408 K HA -0.126 4.194 4.320 0.000 0.000 0.204 408 K C 1.990 178.542 176.600 -0.081 0.000 1.052 408 K CA 1.041 57.312 56.287 -0.026 0.000 0.945 408 K CB -0.125 32.361 32.500 -0.024 0.000 0.722 408 K HN 0.211 nan 8.250 nan 0.000 0.443 409 K N 0.843 121.150 120.400 -0.156 0.000 2.057 409 K HA -0.046 4.275 4.320 0.000 0.000 0.206 409 K C 2.105 178.603 176.600 -0.170 0.000 1.050 409 K CA 1.068 57.256 56.287 -0.166 0.000 0.935 409 K CB -0.093 32.254 32.500 -0.255 0.000 0.715 409 K HN 0.079 nan 8.250 nan 0.000 0.439 410 I N 1.583 121.996 120.570 -0.263 0.000 2.179 410 I HA -0.291 3.879 4.170 0.000 0.000 0.242 410 I C 1.768 177.806 176.117 -0.131 0.000 1.088 410 I CA 1.263 62.445 61.300 -0.197 0.000 1.357 410 I CB -0.299 37.549 38.000 -0.254 0.000 1.051 410 I HN 0.167 nan 8.210 nan 0.000 0.409 411 D N 0.916 121.244 120.400 -0.120 0.000 2.263 411 D HA -0.107 4.533 4.640 0.000 0.000 0.208 411 D C 2.048 178.311 176.300 -0.061 0.000 0.971 411 D CA 1.293 55.242 54.000 -0.086 0.000 0.867 411 D CB 0.115 40.876 40.800 -0.064 0.000 0.929 411 D HN 0.370 nan 8.370 nan 0.000 0.492 412 A N 0.303 123.090 122.820 -0.055 0.000 2.169 412 A HA 0.066 4.387 4.320 0.000 0.000 0.212 412 A C 1.237 178.803 177.584 -0.029 0.000 1.153 412 A CA -0.165 51.851 52.037 -0.035 0.000 0.756 412 A CB -0.138 18.847 19.000 -0.026 0.000 0.813 412 A HN 0.118 nan 8.150 nan 0.000 0.471 413 I N 2.163 122.710 120.570 -0.038 0.000 2.618 413 I HA 0.078 4.248 4.170 0.000 0.000 0.284 413 I C 1.010 177.107 176.117 -0.034 0.000 1.146 413 I CA 0.174 61.455 61.300 -0.032 0.000 1.425 413 I CB 0.855 38.828 38.000 -0.044 0.000 1.383 413 I HN 0.353 nan 8.210 nan 0.000 0.562 414 T N 1.999 116.539 114.554 -0.023 0.000 2.938 414 T HA 0.347 4.698 4.350 0.000 0.000 0.285 414 T C 0.998 175.686 174.700 -0.020 0.000 1.028 414 T CA -0.883 61.204 62.100 -0.022 0.000 1.005 414 T CB 1.741 70.602 68.868 -0.013 0.000 1.157 414 T HN 0.210 nan 8.240 nan 0.000 0.550 415 V N 1.203 121.105 119.914 -0.020 0.000 2.407 415 V HA -0.125 3.995 4.120 0.000 0.000 0.248 415 V C 2.767 178.858 176.094 -0.006 0.000 1.055 415 V CA 1.723 64.013 62.300 -0.016 0.000 1.049 415 V CB -0.821 30.991 31.823 -0.017 0.000 0.662 415 V HN 0.859 nan 8.190 nan 0.000 0.455 416 K N -0.332 120.065 120.400 -0.006 0.000 2.097 416 K HA -0.182 4.138 4.320 0.000 0.000 0.206 416 K C 1.876 178.484 176.600 0.014 0.000 1.049 416 K CA 1.567 57.853 56.287 -0.001 0.000 0.933 416 K CB -0.287 32.210 32.500 -0.004 0.000 0.717 416 K HN 0.480 nan 8.250 nan 0.000 0.442 417 D N 0.536 120.946 120.400 0.017 0.000 2.117 417 D HA -0.126 4.514 4.640 0.000 0.000 0.197 417 D C 2.005 178.347 176.300 0.071 0.000 0.987 417 D CA 0.965 54.987 54.000 0.037 0.000 0.829 417 D CB -0.246 40.565 40.800 0.019 0.000 0.961 417 D HN -0.064 nan 8.370 nan 0.000 0.460 418 V N 1.245 121.185 119.914 0.044 0.000 2.343 418 V HA -0.227 3.893 4.120 0.000 0.000 0.247 418 V C 2.339 178.517 176.094 0.139 0.000 1.051 418 V CA 1.530 63.877 62.300 0.078 0.000 1.036 418 V CB -0.375 31.454 31.823 0.010 0.000 0.654 418 V HN 0.169 nan 8.190 nan 0.000 0.451 419 K N 0.314 120.753 120.400 0.064 0.000 2.057 419 K HA -0.102 4.219 4.320 0.000 0.000 0.207 419 K C 2.311 178.917 176.600 0.011 0.000 1.049 419 K CA 1.449 57.752 56.287 0.027 0.000 0.931 419 K CB -0.396 32.097 32.500 -0.012 0.000 0.714 419 K HN 0.475 nan 8.250 nan 0.000 0.440 420 A N 0.633 123.473 122.820 0.033 0.000 1.930 420 A HA -0.179 4.141 4.320 0.000 0.000 0.217 420 A C 1.911 179.513 177.584 0.029 0.000 1.175 420 A CA 1.132 53.178 52.037 0.016 0.000 0.627 420 A CB -0.762 18.258 19.000 0.032 0.000 0.815 420 A HN 0.598 nan 8.150 nan 0.000 0.443 421 W N 0.670 121.922 121.300 -0.080 0.000 2.379 421 W HA -0.048 4.613 4.660 0.001 0.000 0.307 421 W C 2.347 178.781 176.519 -0.142 0.000 1.200 421 W CA 2.056 59.339 57.345 -0.104 0.000 1.297 421 W CB -0.217 29.171 29.460 -0.120 0.000 1.140 421 W HN 0.305 nan 8.180 nan 0.000 0.507 422 A N 0.583 123.299 122.820 -0.173 0.000 1.969 422 A HA 0.002 4.323 4.320 0.000 0.000 0.218 422 A C 2.181 179.592 177.584 -0.289 0.000 1.169 422 A CA 1.708 53.496 52.037 -0.415 0.000 0.635 422 A CB -1.631 17.340 19.000 -0.049 0.000 0.810 422 A HN 0.441 nan 8.150 nan 0.000 0.445 423 G N -0.955 107.740 108.800 -0.175 0.000 2.471 423 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 423 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 423 G C 1.580 176.402 174.900 -0.129 0.000 1.125 423 G CA 1.376 46.397 45.100 -0.131 0.000 0.775 423 G HN 0.472 nan 8.290 nan 0.000 0.548 424 K N -0.845 119.413 120.400 -0.236 0.000 2.313 424 K HA 0.311 4.632 4.320 0.000 0.000 0.197 424 K C 2.308 178.717 176.600 -0.318 0.000 1.061 424 K CA 0.175 56.331 56.287 -0.218 0.000 0.980 424 K CB 0.204 32.593 32.500 -0.185 0.000 0.888 424 K HN -0.006 nan 8.250 nan 0.000 0.502 425 R N -0.772 119.367 120.500 -0.601 0.000 2.175 425 R HA 0.284 4.624 4.340 0.000 0.000 0.202 425 R C 1.238 177.203 176.300 -0.559 0.000 1.018 425 R CA 0.654 56.331 56.100 -0.704 0.000 1.029 425 R CB 0.034 29.543 30.300 -1.317 0.000 0.959 425 R HN 0.065 nan 8.270 nan 0.000 0.480 426 L N -1.684 119.226 121.223 -0.523 0.000 2.435 426 L HA 0.206 4.546 4.340 0.000 0.000 0.195 426 L C 0.255 177.090 176.870 -0.058 0.000 1.072 426 L CA 0.366 55.038 54.840 -0.282 0.000 0.833 426 L CB -0.708 41.159 42.059 -0.321 0.000 1.081 426 L HN 0.185 nan 8.230 nan 0.000 0.485 427 W N 2.970 124.164 121.300 -0.176 0.000 2.520 427 W HA -0.094 4.566 4.660 0.000 0.000 0.337 427 W C 0.444 176.920 176.519 -0.072 0.000 1.406 427 W CA 0.963 58.251 57.345 -0.095 0.000 1.318 427 W CB 0.023 29.429 29.460 -0.091 0.000 1.338 427 W HN 0.465 nan 8.180 nan 0.000 0.570 428 D N 2.922 123.087 120.400 -0.393 0.000 2.686 428 D HA -0.225 4.416 4.640 0.000 0.000 0.235 428 D C -0.441 175.819 176.300 -0.067 0.000 1.160 428 D CA 1.113 54.967 54.000 -0.243 0.000 0.645 428 D CB -0.593 40.106 40.800 -0.169 0.000 1.039 428 D HN 0.363 nan 8.370 nan 0.000 0.423 429 Q N 0.269 120.036 119.800 -0.054 0.000 2.348 429 Q HA 0.375 4.715 4.340 0.000 0.000 0.271 429 Q C -0.180 175.850 176.000 0.051 0.000 1.067 429 Q CA -0.687 55.112 55.803 -0.007 0.000 0.839 429 Q CB 1.218 29.922 28.738 -0.056 0.000 1.354 429 Q HN 0.192 nan 8.270 nan 0.000 0.447 430 D N 1.425 121.903 120.400 0.130 0.000 2.423 430 D HA 0.224 4.864 4.640 0.000 0.000 0.238 430 D C 0.136 176.653 176.300 0.361 0.000 1.142 430 D CA 0.291 54.455 54.000 0.273 0.000 0.884 430 D CB 0.513 41.527 40.800 0.357 0.000 1.199 430 D HN 0.386 nan 8.370 nan 0.000 0.438 431 I N -2.128 118.688 120.570 0.410 0.000 2.957 431 I HA 0.804 4.974 4.170 0.000 0.000 0.310 431 I C -0.888 175.517 176.117 0.481 0.000 1.063 431 I CA -1.336 60.225 61.300 0.434 0.000 1.033 431 I CB 2.226 40.359 38.000 0.221 0.000 1.230 431 I HN 0.249 nan 8.210 nan 0.000 0.447 432 A N 4.737 127.811 122.820 0.424 0.000 2.355 432 A HA 0.905 5.225 4.320 0.000 0.000 0.317 432 A C -0.792 176.930 177.584 0.230 0.000 1.094 432 A CA -0.642 51.518 52.037 0.205 0.000 0.764 432 A CB 1.079 20.082 19.000 0.005 0.000 1.230 432 A HN 0.701 nan 8.150 nan 0.000 0.448 433 I N 0.836 121.521 120.570 0.191 0.000 2.647 433 I HA 0.733 4.903 4.170 0.000 0.000 0.295 433 I C 0.046 176.238 176.117 0.126 0.000 1.078 433 I CA -0.718 60.682 61.300 0.168 0.000 1.048 433 I CB 2.372 40.471 38.000 0.164 0.000 1.239 433 I HN 0.751 nan 8.210 nan 0.000 0.421 434 A N 3.308 126.198 122.820 0.117 0.000 2.486 434 A HA 0.980 5.300 4.320 0.000 0.000 0.300 434 A C -0.662 176.969 177.584 0.079 0.000 1.048 434 A CA -0.509 51.587 52.037 0.099 0.000 0.696 434 A CB 2.002 21.087 19.000 0.142 0.000 1.278 434 A HN 0.973 nan 8.150 nan 0.000 0.405 435 G N -0.510 108.318 108.800 0.046 0.000 2.703 435 G HA2 0.681 4.641 3.960 0.000 0.000 0.294 435 G HA3 0.681 4.641 3.960 0.000 0.000 0.294 435 G C -1.072 173.847 174.900 0.031 0.000 1.451 435 G CA 0.268 45.402 45.100 0.057 0.000 0.869 435 G HN 1.106 nan 8.290 nan 0.000 0.516 436 T N -1.281 113.327 114.554 0.090 0.000 2.841 436 T HA 0.842 5.192 4.350 0.000 0.000 0.296 436 T C 0.605 175.408 174.700 0.171 0.000 1.166 436 T CA 1.362 63.498 62.100 0.060 0.000 1.007 436 T CB 1.229 70.080 68.868 -0.028 0.000 1.253 436 T HN 2.622 nan 8.240 nan 0.000 0.511 437 G N 1.756 110.617 108.800 0.100 0.000 2.484 437 G HA2 -0.159 3.801 3.960 0.000 0.000 0.225 437 G HA3 -0.159 3.801 3.960 0.000 0.000 0.225 437 G C -0.537 174.389 174.900 0.042 0.000 1.250 437 G CA -0.111 45.070 45.100 0.136 0.000 0.926 437 G HN 0.855 nan 8.290 nan 0.000 0.581 438 Q N 1.116 120.916 119.800 0.000 0.000 2.837 438 Q HA 0.404 4.745 4.340 0.000 0.000 0.235 438 Q C 1.316 177.298 176.000 -0.029 0.000 1.348 438 Q CA 0.285 56.073 55.803 -0.025 0.000 0.990 438 Q CB -0.342 28.368 28.738 -0.046 0.000 1.570 438 Q HN 0.631 nan 8.270 nan 0.000 0.575 439 I N -2.283 118.280 120.570 -0.011 0.000 3.884 439 I HA 0.139 4.309 4.170 0.000 0.000 0.330 439 I C 1.372 177.480 176.117 -0.014 0.000 1.451 439 I CA -0.106 61.187 61.300 -0.011 0.000 1.165 439 I CB 0.058 38.061 38.000 0.005 0.000 1.097 439 I HN 0.349 nan 8.210 nan 0.000 0.404 440 E N 2.448 122.638 120.200 -0.018 0.000 2.118 440 E HA -0.169 4.181 4.350 0.000 0.000 0.195 440 E C 2.181 178.767 176.600 -0.024 0.000 0.992 440 E CA 1.502 57.891 56.400 -0.019 0.000 0.804 440 E CB -0.090 29.598 29.700 -0.019 0.000 0.741 440 E HN 0.677 nan 8.360 nan 0.000 0.458 441 G N 0.833 109.615 108.800 -0.030 0.000 2.598 441 G HA2 -0.109 3.851 3.960 0.000 0.000 0.215 441 G HA3 -0.109 3.851 3.960 0.000 0.000 0.215 441 G C 0.529 175.406 174.900 -0.039 0.000 1.131 441 G CA -0.197 44.880 45.100 -0.038 0.000 0.785 441 G HN 0.198 nan 8.290 nan 0.000 0.539 442 L N 1.876 123.081 121.223 -0.029 0.000 2.385 442 L HA 0.384 4.724 4.340 0.000 0.000 0.281 442 L C 0.040 176.894 176.870 -0.025 0.000 1.106 442 L CA -0.868 53.957 54.840 -0.025 0.000 0.856 442 L CB 0.299 42.352 42.059 -0.010 0.000 1.186 442 L HN -0.156 nan 8.230 nan 0.000 0.453 443 L N 4.375 125.574 121.223 -0.040 0.000 2.474 443 L HA 0.110 4.450 4.340 0.000 0.000 0.259 443 L C 0.690 177.548 176.870 -0.019 0.000 1.232 443 L CA 0.134 54.950 54.840 -0.040 0.000 0.821 443 L CB -0.132 41.889 42.059 -0.064 0.000 1.108 443 L HN 0.776 nan 8.230 nan 0.000 0.495 444 D N -0.117 120.279 120.400 -0.007 0.000 2.370 444 D HA -0.213 4.427 4.640 0.000 0.000 0.235 444 D C 1.020 177.348 176.300 0.047 0.000 1.228 444 D CA -0.033 53.986 54.000 0.031 0.000 0.884 444 D CB 0.336 41.153 40.800 0.027 0.000 1.201 444 D HN 0.559 nan 8.370 nan 0.000 0.456 445 Y N 0.515 120.805 120.300 -0.017 0.000 2.114 445 Y HA -0.267 4.283 4.550 0.001 0.000 0.282 445 Y C 2.542 178.433 175.900 -0.015 0.000 1.165 445 Y CA 1.891 59.985 58.100 -0.010 0.000 1.148 445 Y CB -0.044 38.413 38.460 -0.006 0.000 0.972 445 Y HN 0.194 nan 8.280 nan 0.000 0.504 446 M N -0.134 119.529 119.600 0.104 0.000 2.213 446 M HA -0.201 4.279 4.480 0.000 0.000 0.263 446 M C 2.094 178.342 176.300 -0.086 0.000 1.062 446 M CA 1.469 56.778 55.300 0.015 0.000 1.105 446 M CB -0.985 31.655 32.600 0.066 0.000 1.385 446 M HN 0.253 nan 8.290 nan 0.000 0.417 447 R N 0.236 120.687 120.500 -0.081 0.000 2.092 447 R HA -0.061 4.279 4.340 0.000 0.000 0.231 447 R C 2.014 178.229 176.300 -0.142 0.000 1.119 447 R CA 1.116 57.156 56.100 -0.100 0.000 0.970 447 R CB -0.503 29.745 30.300 -0.087 0.000 0.864 447 R HN 0.332 nan 8.270 nan 0.000 0.440 448 I N 0.279 120.737 120.570 -0.187 0.000 2.233 448 I HA -0.193 3.977 4.170 0.000 0.000 0.243 448 I C 2.421 178.374 176.117 -0.273 0.000 1.093 448 I CA 0.955 62.120 61.300 -0.225 0.000 1.380 448 I CB -1.100 36.752 38.000 -0.246 0.000 1.067 448 I HN 0.026 nan 8.210 nan 0.000 0.413 449 R N 1.662 121.930 120.500 -0.386 0.000 2.105 449 R HA -0.118 4.222 4.340 0.000 0.000 0.239 449 R C 2.244 178.424 176.300 -0.201 0.000 1.135 449 R CA 1.964 57.864 56.100 -0.332 0.000 0.967 449 R CB -0.754 29.316 30.300 -0.383 0.000 0.861 449 R HN 0.215 nan 8.270 nan 0.000 0.442 450 S N 0.534 116.131 115.700 -0.170 0.000 2.419 450 S HA -0.078 4.392 4.470 0.000 0.000 0.233 450 S C 0.963 175.454 174.600 -0.181 0.000 1.016 450 S CA 1.229 59.340 58.200 -0.148 0.000 0.974 450 S CB -0.243 62.892 63.200 -0.110 0.000 0.786 450 S HN 0.389 nan 8.310 nan 0.000 0.492 451 D N 0.933 121.224 120.400 -0.182 0.000 2.378 451 D HA 0.060 4.701 4.640 0.000 0.000 0.227 451 D C 1.077 177.221 176.300 -0.261 0.000 1.012 451 D CA 0.377 54.257 54.000 -0.200 0.000 0.905 451 D CB -0.050 40.642 40.800 -0.179 0.000 0.895 451 D HN 0.263 nan 8.370 nan 0.000 0.532 452 M N -0.032 119.410 119.600 -0.263 0.000 2.659 452 M HA 0.025 4.505 4.480 0.000 0.000 0.243 452 M C 0.677 176.634 176.300 -0.571 0.000 1.111 452 M CA 0.308 55.441 55.300 -0.278 0.000 1.070 452 M CB -0.844 31.645 32.600 -0.185 0.000 1.525 452 M HN -0.081 nan 8.290 nan 0.000 0.517 453 S N -0.842 114.449 115.700 -0.682 0.000 2.656 453 S HA 0.829 5.299 4.470 0.000 0.000 0.273 453 S C -0.641 173.568 174.600 -0.650 0.000 1.168 453 S CA -1.051 56.405 58.200 -1.240 0.000 0.817 453 S CB 2.447 64.919 63.200 -1.215 0.000 1.146 453 S HN 0.190 nan 8.310 nan 0.000 0.475 454 M N 1.198 120.514 119.600 -0.473 0.000 2.644 454 M HA 0.511 4.992 4.480 0.000 0.000 0.304 454 M C -0.769 175.590 176.300 0.098 0.000 1.215 454 M CA -0.924 54.350 55.300 -0.044 0.000 0.871 454 M CB 1.934 34.617 32.600 0.138 0.000 1.740 454 M HN 0.493 nan 8.290 nan 0.000 0.464 455 M N 2.162 121.811 119.600 0.083 0.000 2.238 455 M HA 0.350 4.831 4.480 0.000 0.000 0.347 455 M C -0.199 176.195 176.300 0.156 0.000 1.173 455 M CA 0.546 55.906 55.300 0.100 0.000 1.147 455 M CB -0.164 32.479 32.600 0.072 0.000 1.547 455 M HN 0.557 nan 8.290 nan 0.000 0.455 456 R N 1.125 121.718 120.500 0.156 0.000 2.888 456 R HA 0.473 4.813 4.340 0.000 0.000 0.264 456 R C -0.648 175.760 176.300 0.179 0.000 1.045 456 R CA -0.595 55.611 56.100 0.178 0.000 0.962 456 R CB 1.818 32.217 30.300 0.165 0.000 1.210 456 R HN 0.809 nan 8.270 nan 0.000 0.479 457 W N 0.000 121.322 121.300 0.037 0.000 2.388 457 W HA 0.000 4.661 4.660 0.001 0.000 0.303 457 W CA 0.000 57.360 57.345 0.025 0.000 1.226 457 W CB 0.000 29.471 29.460 0.018 0.000 1.126 457 W HN 0.000 nan 8.180 nan 0.000 0.535