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 2ohx_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 T N -0.100 114.426 114.554 -0.047 0.000 2.962 2 T HA 0.194 4.560 4.350 0.026 0.000 0.270 2 T C 0.890 175.545 174.700 -0.075 0.000 1.088 2 T CA 0.856 62.906 62.100 -0.082 0.000 1.127 2 T CB -0.658 68.124 68.868 -0.143 0.000 0.883 2 T HN 1.073 nan 8.240 nan 0.000 0.493 3 A N 1.099 123.889 122.820 -0.049 0.000 2.561 3 A HA 0.484 4.819 4.320 0.026 0.000 0.251 3 A C 1.717 179.276 177.584 -0.041 0.000 1.062 3 A CA 0.284 52.296 52.037 -0.041 0.000 0.761 3 A CB -1.254 17.730 19.000 -0.026 0.000 0.986 3 A HN 1.508 nan 8.150 nan 0.000 0.510 4 G N 1.620 110.393 108.800 -0.046 0.000 2.195 4 G HA2 -0.219 3.757 3.960 0.026 0.000 0.246 4 G HA3 -0.219 3.757 3.960 0.026 0.000 0.246 4 G C 0.269 175.143 174.900 -0.044 0.000 0.984 4 G CA 0.695 45.770 45.100 -0.041 0.000 0.633 4 G HN 0.931 nan 8.290 nan 0.000 0.525 5 K N 0.110 120.477 120.400 -0.055 0.000 2.281 5 K HA 0.680 5.015 4.320 0.026 0.000 0.242 5 K C 0.468 177.025 176.600 -0.071 0.000 0.971 5 K CA -0.799 55.456 56.287 -0.055 0.000 0.834 5 K CB 2.153 34.622 32.500 -0.052 0.000 1.181 5 K HN 0.002 nan 8.250 nan 0.000 0.435 6 V N 4.179 124.059 119.914 -0.057 0.000 2.655 6 V HA 0.072 4.208 4.120 0.026 0.000 0.300 6 V C 0.317 176.361 176.094 -0.083 0.000 1.044 6 V CA 0.270 62.535 62.300 -0.059 0.000 1.095 6 V CB 0.456 32.261 31.823 -0.030 0.000 0.952 6 V HN 0.569 nan 8.190 nan 0.000 0.485 7 I N 5.319 125.819 120.570 -0.116 0.000 2.412 7 I HA 0.423 4.609 4.170 0.026 0.000 0.296 7 I C 0.097 176.177 176.117 -0.062 0.000 0.987 7 I CA -0.641 60.560 61.300 -0.165 0.000 1.180 7 I CB 1.533 39.292 38.000 -0.402 0.000 1.340 7 I HN 0.510 nan 8.210 nan 0.000 0.455 8 K N 5.494 125.881 120.400 -0.022 0.000 2.235 8 K HA 0.631 4.967 4.320 0.026 0.000 0.266 8 K C -0.904 175.741 176.600 0.074 0.000 0.980 8 K CA -0.525 55.786 56.287 0.041 0.000 0.849 8 K CB 1.680 34.206 32.500 0.044 0.000 1.098 8 K HN 0.798 nan 8.250 nan 0.000 0.445 9 C N -0.275 119.102 119.300 0.128 0.000 3.316 9 C HA 0.528 5.004 4.460 0.026 0.000 0.360 9 C C -1.216 173.882 174.990 0.180 0.000 1.560 9 C CA -1.317 57.809 59.018 0.179 0.000 1.229 9 C CB 0.970 28.886 27.740 0.292 0.000 1.823 9 C HN 0.705 nan 8.230 nan 0.000 0.440 10 K N 0.984 121.509 120.400 0.208 0.000 2.143 10 K HA 0.742 5.078 4.320 0.026 0.000 0.272 10 K C -0.289 176.483 176.600 0.286 0.000 1.001 10 K CA 0.150 56.586 56.287 0.249 0.000 0.915 10 K CB 1.756 34.441 32.500 0.308 0.000 1.047 10 K HN 1.058 nan 8.250 nan 0.000 0.458 11 A N 0.985 123.978 122.820 0.287 0.000 2.572 11 A HA 0.676 5.012 4.320 0.026 0.000 0.295 11 A C -1.463 176.306 177.584 0.308 0.000 1.072 11 A CA -0.837 51.380 52.037 0.301 0.000 0.691 11 A CB 1.699 20.729 19.000 0.050 0.000 1.291 11 A HN 0.679 nan 8.150 nan 0.000 0.404 12 A N 1.155 124.189 122.820 0.357 0.000 2.316 12 A HA 0.570 4.906 4.320 0.026 0.000 0.311 12 A C -0.261 177.393 177.584 0.117 0.000 1.339 12 A CA -0.250 51.861 52.037 0.123 0.000 0.960 12 A CB -0.391 18.537 19.000 -0.121 0.000 1.152 12 A HN 1.122 nan 8.150 nan 0.000 0.547 13 V N 3.628 123.563 119.914 0.036 0.000 2.509 13 V HA 0.278 4.414 4.120 0.026 0.000 0.284 13 V C -0.027 175.963 176.094 -0.172 0.000 1.047 13 V CA -0.398 61.791 62.300 -0.185 0.000 0.952 13 V CB 1.321 32.867 31.823 -0.461 0.000 0.988 13 V HN 0.770 nan 8.190 nan 0.000 0.469 14 L N 4.408 125.510 121.223 -0.202 0.000 2.276 14 L HA 0.418 4.773 4.340 0.026 0.000 0.286 14 L C 0.017 176.724 176.870 -0.272 0.000 1.024 14 L CA 0.265 54.971 54.840 -0.223 0.000 0.826 14 L CB 0.891 42.812 42.059 -0.230 0.000 1.211 14 L HN 0.727 nan 8.230 nan 0.000 0.422 15 W N 2.579 123.842 121.300 -0.063 0.000 2.523 15 W HA 0.185 4.861 4.660 0.026 0.000 0.278 15 W C 0.437 176.929 176.519 -0.046 0.000 1.236 15 W CA -0.024 57.301 57.345 -0.034 0.000 1.306 15 W CB 0.444 29.885 29.460 -0.031 0.000 1.101 15 W HN 0.428 nan 8.180 nan 0.000 0.577 16 E N -0.860 119.399 120.200 0.098 0.000 2.412 16 E HA 0.086 4.452 4.350 0.026 0.000 0.279 16 E C -1.221 175.348 176.600 -0.051 0.000 0.984 16 E CA -0.941 55.480 56.400 0.035 0.000 0.788 16 E CB 1.849 31.572 29.700 0.040 0.000 1.277 16 E HN -0.190 nan 8.360 nan 0.000 0.455 17 E N 1.602 121.774 120.200 -0.046 0.000 2.413 17 E HA -0.072 4.294 4.350 0.026 0.000 0.263 17 E C -0.487 176.068 176.600 -0.076 0.000 1.015 17 E CA 0.547 56.906 56.400 -0.068 0.000 0.916 17 E CB 0.283 29.961 29.700 -0.037 0.000 0.947 17 E HN 0.510 nan 8.360 nan 0.000 0.440 18 K N 0.844 121.183 120.400 -0.102 0.000 3.349 18 K HA -0.170 4.166 4.320 0.026 0.000 0.310 18 K C -0.397 176.134 176.600 -0.114 0.000 1.267 18 K CA 0.821 57.051 56.287 -0.094 0.000 0.920 18 K CB -0.613 31.856 32.500 -0.051 0.000 1.240 18 K HN 0.404 nan 8.250 nan 0.000 0.453 19 K N 0.399 120.707 120.400 -0.153 0.000 2.139 19 K HA 0.444 4.780 4.320 0.026 0.000 0.243 19 K C -2.354 174.096 176.600 -0.249 0.000 0.983 19 K CA -2.108 54.092 56.287 -0.146 0.000 0.890 19 K CB 0.637 33.085 32.500 -0.087 0.000 1.090 19 K HN -0.206 nan 8.250 nan 0.000 0.445 20 P HA 0.150 nan 4.420 nan 0.000 0.272 20 P C -0.472 176.657 177.300 -0.285 0.000 1.240 20 P CA -0.184 62.774 63.100 -0.236 0.000 0.791 20 P CB 0.241 31.882 31.700 -0.099 0.000 0.978 21 F N -0.140 119.695 119.950 -0.192 0.000 2.484 21 F HA 0.188 4.731 4.527 0.026 0.000 0.360 21 F C 1.425 177.164 175.800 -0.102 0.000 1.101 21 F CA 0.458 58.346 58.000 -0.188 0.000 1.251 21 F CB 0.349 39.160 39.000 -0.315 0.000 1.132 21 F HN 0.073 nan 8.300 nan 0.000 0.570 22 S N 4.671 120.467 115.700 0.159 0.000 2.422 22 S HA 0.435 4.921 4.470 0.026 0.000 0.298 22 S C -0.298 174.375 174.600 0.122 0.000 1.118 22 S CA -0.859 57.439 58.200 0.163 0.000 1.083 22 S CB -0.193 63.210 63.200 0.339 0.000 0.971 22 S HN 0.331 nan 8.310 nan 0.000 0.478 23 I N 5.754 126.352 120.570 0.046 0.000 2.421 23 I HA 0.265 4.451 4.170 0.026 0.000 0.291 23 I C 0.801 176.978 176.117 0.101 0.000 1.089 23 I CA 0.439 61.756 61.300 0.028 0.000 1.354 23 I CB -0.336 37.634 38.000 -0.049 0.000 1.413 23 I HN 0.679 nan 8.210 nan 0.000 0.513 24 E N 4.850 125.135 120.200 0.142 0.000 2.393 24 E HA 0.389 4.755 4.350 0.026 0.000 0.265 24 E C -0.774 175.915 176.600 0.148 0.000 0.941 24 E CA -0.874 55.619 56.400 0.156 0.000 0.801 24 E CB 2.336 32.164 29.700 0.212 0.000 1.313 24 E HN 0.458 nan 8.360 nan 0.000 0.435 25 E N 1.454 121.735 120.200 0.136 0.000 2.175 25 E HA 0.385 4.751 4.350 0.026 0.000 0.278 25 E C -0.851 175.826 176.600 0.127 0.000 0.969 25 E CA -0.591 55.884 56.400 0.126 0.000 0.796 25 E CB 1.368 31.131 29.700 0.104 0.000 1.104 25 E HN 0.342 nan 8.360 nan 0.000 0.395 26 V N 0.763 120.753 119.914 0.127 0.000 3.126 26 V HA 0.626 4.762 4.120 0.026 0.000 0.314 26 V C -0.920 175.256 176.094 0.137 0.000 1.138 26 V CA -0.937 61.441 62.300 0.130 0.000 1.034 26 V CB 1.867 33.755 31.823 0.109 0.000 1.075 26 V HN 0.709 nan 8.190 nan 0.000 0.442 27 E N 0.863 121.148 120.200 0.142 0.000 2.187 27 E HA 0.671 5.037 4.350 0.026 0.000 0.268 27 E C -1.419 175.267 176.600 0.142 0.000 0.896 27 E CA -0.781 55.685 56.400 0.109 0.000 0.766 27 E CB 2.390 32.133 29.700 0.072 0.000 1.142 27 E HN 0.589 nan 8.360 nan 0.000 0.408 28 V N 2.696 122.667 119.914 0.095 0.000 2.313 28 V HA 0.418 4.554 4.120 0.026 0.000 0.278 28 V C 0.336 176.402 176.094 -0.046 0.000 1.017 28 V CA -0.786 61.535 62.300 0.035 0.000 0.823 28 V CB 0.975 32.856 31.823 0.097 0.000 1.010 28 V HN 0.853 nan 8.190 nan 0.000 0.443 29 A N 8.702 131.478 122.820 -0.073 0.000 2.492 29 A HA 0.514 4.850 4.320 0.026 0.000 0.236 29 A C -1.939 175.600 177.584 -0.076 0.000 1.078 29 A CA -0.636 51.361 52.037 -0.066 0.000 0.773 29 A CB -0.199 18.763 19.000 -0.063 0.000 1.023 29 A HN 0.636 nan 8.150 nan 0.000 0.504 30 P HA 0.237 nan 4.420 nan 0.000 0.276 30 P C -2.720 174.546 177.300 -0.056 0.000 1.244 30 P CA -1.507 61.556 63.100 -0.060 0.000 0.801 30 P CB -0.259 31.409 31.700 -0.054 0.000 1.006 31 P HA 0.026 nan 4.420 nan 0.000 0.260 31 P C 0.033 177.303 177.300 -0.050 0.000 1.185 31 P CA 0.647 63.720 63.100 -0.046 0.000 0.763 31 P CB 0.553 32.230 31.700 -0.037 0.000 0.776 32 K N 2.070 122.440 120.400 -0.048 0.000 2.440 32 K HA 0.473 4.808 4.320 0.026 0.000 0.252 32 K C 0.643 177.207 176.600 -0.061 0.000 1.044 32 K CA -0.758 55.501 56.287 -0.048 0.000 0.962 32 K CB 0.292 32.769 32.500 -0.037 0.000 1.269 32 K HN 0.467 nan 8.250 nan 0.000 0.505 33 A N 1.345 124.122 122.820 -0.071 0.000 2.540 33 A HA -0.029 4.307 4.320 0.026 0.000 0.239 33 A C -0.017 177.509 177.584 -0.097 0.000 1.061 33 A CA 0.311 52.253 52.037 -0.158 0.000 0.758 33 A CB -0.489 18.439 19.000 -0.120 0.000 0.991 33 A HN 0.893 nan 8.150 nan 0.000 0.502 34 H N -0.315 118.739 119.070 -0.027 0.000 2.958 34 H HA -0.133 4.439 4.556 0.027 0.000 0.274 34 H C 0.106 175.414 175.328 -0.033 0.000 1.184 34 H CA 1.641 57.672 56.048 -0.028 0.000 1.143 34 H CB -1.487 28.257 29.762 -0.030 0.000 1.297 34 H HN 0.906 nan 8.280 nan 0.000 0.356 35 E N -0.256 119.953 120.200 0.015 0.000 2.264 35 E HA 0.720 5.086 4.350 0.026 0.000 0.260 35 E C -0.207 176.387 176.600 -0.009 0.000 0.961 35 E CA -1.038 55.362 56.400 0.001 0.000 0.834 35 E CB 2.785 32.472 29.700 -0.021 0.000 1.230 35 E HN -0.043 nan 8.360 nan 0.000 0.412 36 V N 1.227 121.138 119.914 -0.005 0.000 2.686 36 V HA 0.380 4.516 4.120 0.026 0.000 0.306 36 V C -0.767 175.331 176.094 0.007 0.000 1.065 36 V CA -0.763 61.536 62.300 -0.001 0.000 0.894 36 V CB 1.984 33.810 31.823 0.005 0.000 1.004 36 V HN 0.526 nan 8.190 nan 0.000 0.424 37 R N 3.955 124.465 120.500 0.016 0.000 2.393 37 R HA 0.776 5.132 4.340 0.026 0.000 0.310 37 R C -1.320 175.023 176.300 0.071 0.000 0.968 37 R CA -0.418 55.709 56.100 0.046 0.000 0.867 37 R CB 1.162 31.488 30.300 0.043 0.000 1.124 37 R HN 0.714 nan 8.270 nan 0.000 0.450 38 I N 3.307 123.920 120.570 0.072 0.000 2.474 38 I HA 0.302 4.488 4.170 0.026 0.000 0.294 38 I C -0.272 175.801 176.117 -0.073 0.000 1.005 38 I CA -0.885 60.418 61.300 0.004 0.000 1.113 38 I CB 2.078 40.057 38.000 -0.033 0.000 1.289 38 I HN 0.443 nan 8.210 nan 0.000 0.436 39 K N 6.627 126.913 120.400 -0.190 0.000 2.262 39 K HA 0.372 4.708 4.320 0.026 0.000 0.282 39 K C -0.599 175.704 176.600 -0.496 0.000 1.066 39 K CA -0.688 55.261 56.287 -0.563 0.000 0.901 39 K CB 0.710 32.984 32.500 -0.376 0.000 1.089 39 K HN 0.472 nan 8.250 nan 0.000 0.476 40 M N 4.005 123.179 119.600 -0.711 0.000 2.228 40 M HA 0.029 4.524 4.480 0.026 0.000 0.351 40 M C 0.775 176.709 176.300 -0.611 0.000 1.233 40 M CA 0.136 54.998 55.300 -0.730 0.000 1.129 40 M CB 1.336 33.175 32.600 -1.267 0.000 1.604 40 M HN 0.479 nan 8.290 nan 0.000 0.457 41 V N 1.653 121.419 119.914 -0.248 0.000 3.013 41 V HA 0.411 4.547 4.120 0.026 0.000 0.238 41 V C 0.348 176.562 176.094 0.201 0.000 1.161 41 V CA 0.741 63.032 62.300 -0.016 0.000 1.170 41 V CB 0.823 32.631 31.823 -0.025 0.000 0.917 41 V HN 0.911 nan 8.190 nan 0.000 0.478 42 A N -0.960 121.970 122.820 0.185 0.000 2.566 42 A HA 0.705 5.041 4.320 0.026 0.000 0.297 42 A C -0.746 176.960 177.584 0.203 0.000 1.059 42 A CA -0.110 52.059 52.037 0.221 0.000 0.691 42 A CB 1.988 21.052 19.000 0.107 0.000 1.282 42 A HN 0.013 nan 8.150 nan 0.000 0.401 43 T N 0.600 115.298 114.554 0.239 0.000 2.952 43 T HA 0.659 5.025 4.350 0.026 0.000 0.305 43 T C 0.194 174.993 174.700 0.166 0.000 1.064 43 T CA 0.356 62.584 62.100 0.214 0.000 1.008 43 T CB 1.244 70.329 68.868 0.362 0.000 1.078 43 T HN 1.662 nan 8.240 nan 0.000 0.459 44 G N 2.820 111.677 108.800 0.095 0.000 2.451 44 G HA2 0.639 4.615 3.960 0.026 0.000 0.303 44 G HA3 0.639 4.615 3.960 0.026 0.000 0.303 44 G C -0.489 174.455 174.900 0.072 0.000 1.166 44 G CA -0.699 44.433 45.100 0.053 0.000 0.884 44 G HN 0.827 nan 8.290 nan 0.000 0.514 45 I N 0.784 121.346 120.570 -0.013 0.000 2.297 45 I HA 0.211 4.396 4.170 0.026 0.000 0.291 45 I C 0.301 176.342 176.117 -0.126 0.000 1.033 45 I CA -0.405 60.835 61.300 -0.100 0.000 1.253 45 I CB 1.029 38.784 38.000 -0.408 0.000 1.396 45 I HN 0.362 nan 8.210 nan 0.000 0.476 46 C N 6.372 125.644 119.300 -0.047 0.000 2.365 46 C HA 0.404 4.880 4.460 0.026 0.000 0.349 46 C C 1.917 176.906 174.990 -0.001 0.000 1.191 46 C CA -0.648 58.371 59.018 0.003 0.000 2.114 46 C CB 1.408 29.202 27.740 0.089 0.000 2.367 46 C HN 0.953 nan 8.230 nan 0.000 0.530 47 R N 2.138 122.608 120.500 -0.049 0.000 2.152 47 R HA -0.044 4.311 4.340 0.026 0.000 0.232 47 R C 2.064 178.196 176.300 -0.280 0.000 1.117 47 R CA 2.223 58.222 56.100 -0.168 0.000 0.981 47 R CB -0.634 29.553 30.300 -0.189 0.000 0.870 47 R HN 0.830 nan 8.270 nan 0.000 0.451 48 S N 0.714 116.377 115.700 -0.062 0.000 2.419 48 S HA -0.100 4.386 4.470 0.026 0.000 0.233 48 S C 1.022 175.716 174.600 0.156 0.000 1.016 48 S CA 1.326 59.557 58.200 0.052 0.000 0.974 48 S CB -0.210 63.028 63.200 0.063 0.000 0.786 48 S HN 0.449 nan 8.310 nan 0.000 0.492 49 D N 1.104 121.660 120.400 0.260 0.000 2.149 49 D HA -0.093 4.563 4.640 0.026 0.000 0.201 49 D C 1.569 178.125 176.300 0.427 0.000 0.972 49 D CA 0.985 55.193 54.000 0.347 0.000 0.835 49 D CB -0.340 40.825 40.800 0.608 0.000 0.966 49 D HN 0.364 nan 8.370 nan 0.000 0.476 50 D N -0.110 120.536 120.400 0.410 0.000 2.224 50 D HA -0.152 4.504 4.640 0.026 0.000 0.205 50 D C 1.803 178.218 176.300 0.191 0.000 0.965 50 D CA 0.865 55.089 54.000 0.374 0.000 0.852 50 D CB 0.090 41.042 40.800 0.254 0.000 0.947 50 D HN 0.113 nan 8.370 nan 0.000 0.494 51 H N -0.568 118.589 119.070 0.144 0.000 2.421 51 H HA -0.036 4.538 4.556 0.031 0.000 0.298 51 H C 2.225 177.575 175.328 0.036 0.000 1.087 51 H CA 0.839 56.934 56.048 0.079 0.000 1.330 51 H CB -0.400 29.407 29.762 0.075 0.000 1.388 51 H HN 0.129 nan 8.280 nan 0.000 0.526 52 V N 0.215 120.198 119.914 0.115 0.000 2.358 52 V HA -0.183 3.953 4.120 0.026 0.000 0.246 52 V C 2.683 178.753 176.094 -0.039 0.000 1.047 52 V CA 1.220 63.510 62.300 -0.017 0.000 1.035 52 V CB -0.577 31.123 31.823 -0.206 0.000 0.658 52 V HN 0.192 nan 8.190 nan 0.000 0.452 53 V N 1.045 120.932 119.914 -0.045 0.000 2.295 53 V HA -0.216 3.920 4.120 0.026 0.000 0.246 53 V C 2.560 178.621 176.094 -0.056 0.000 1.049 53 V CA 2.344 64.563 62.300 -0.135 0.000 1.024 53 V CB -0.882 30.819 31.823 -0.204 0.000 0.648 53 V HN 0.751 nan 8.190 nan 0.000 0.447 54 S N -0.312 115.400 115.700 0.021 0.000 2.527 54 S HA 0.227 4.713 4.470 0.026 0.000 0.222 54 S C 1.689 176.302 174.600 0.022 0.000 0.985 54 S CA 0.872 59.091 58.200 0.031 0.000 0.921 54 S CB 0.466 63.717 63.200 0.084 0.000 0.772 54 S HN 1.221 nan 8.310 nan 0.000 0.529 55 G N 0.251 109.062 108.800 0.019 0.000 2.175 55 G HA2 -0.294 3.681 3.960 0.026 0.000 0.244 55 G HA3 -0.294 3.681 3.960 0.026 0.000 0.244 55 G C 0.798 175.704 174.900 0.009 0.000 0.982 55 G CA 0.519 45.623 45.100 0.008 0.000 0.641 55 G HN 0.486 nan 8.290 nan 0.000 0.527 56 T N -0.453 114.112 114.554 0.019 0.000 2.746 56 T HA 0.072 4.438 4.350 0.026 0.000 0.267 56 T C 0.882 175.555 174.700 -0.046 0.000 1.039 56 T CA 1.611 63.686 62.100 -0.041 0.000 1.142 56 T CB 0.021 68.828 68.868 -0.103 0.000 0.866 56 T HN 0.707 nan 8.240 nan 0.000 0.444 57 L N 2.291 123.528 121.223 0.023 0.000 2.316 57 L HA 0.530 4.886 4.340 0.026 0.000 0.280 57 L C -0.884 176.023 176.870 0.061 0.000 1.006 57 L CA -0.905 53.967 54.840 0.053 0.000 0.836 57 L CB 1.139 43.281 42.059 0.138 0.000 1.221 57 L HN -0.172 nan 8.230 nan 0.000 0.418 58 V N 4.512 124.452 119.914 0.044 0.000 2.461 58 V HA 0.576 4.712 4.120 0.026 0.000 0.275 58 V C 0.482 176.609 176.094 0.055 0.000 1.047 58 V CA -0.050 62.270 62.300 0.033 0.000 0.955 58 V CB 0.986 32.819 31.823 0.016 0.000 0.988 58 V HN 0.905 nan 8.190 nan 0.000 0.471 59 T N 5.806 120.385 114.554 0.041 0.000 2.894 59 T HA 0.517 4.883 4.350 0.026 0.000 0.309 59 T C -2.914 171.760 174.700 -0.042 0.000 1.208 59 T CA -1.457 60.674 62.100 0.051 0.000 1.016 59 T CB 2.090 71.072 68.868 0.190 0.000 1.192 59 T HN 0.450 nan 8.240 nan 0.000 0.491 60 P HA 0.246 nan 4.420 nan 0.000 0.262 60 P C -1.141 175.994 177.300 -0.276 0.000 1.182 60 P CA -0.300 62.597 63.100 -0.338 0.000 0.761 60 P CB 0.226 31.469 31.700 -0.762 0.000 0.795 61 L N 6.256 127.418 121.223 -0.102 0.000 2.334 61 L HA 0.565 4.921 4.340 0.026 0.000 0.272 61 L C -1.919 175.040 176.870 0.149 0.000 1.020 61 L CA -2.140 52.709 54.840 0.015 0.000 0.812 61 L CB 0.614 42.675 42.059 0.002 0.000 1.264 61 L HN 0.331 nan 8.230 nan 0.000 0.439 62 P HA 0.214 nan 4.420 nan 0.000 0.272 62 P C -1.115 176.185 177.300 0.000 0.000 1.223 62 P CA -0.104 62.961 63.100 -0.058 0.000 0.784 62 P CB 1.824 33.325 31.700 -0.333 0.000 0.923 63 V N 2.955 122.800 119.914 -0.115 0.000 3.049 63 V HA 0.442 4.577 4.120 0.026 0.000 0.309 63 V C -0.719 175.305 176.094 -0.118 0.000 1.148 63 V CA -1.162 61.115 62.300 -0.039 0.000 0.990 63 V CB 2.272 34.102 31.823 0.011 0.000 1.039 63 V HN 0.362 nan 8.190 nan 0.000 0.430 64 I N 5.098 125.592 120.570 -0.126 0.000 2.307 64 I HA 0.609 4.795 4.170 0.026 0.000 0.289 64 I C 0.683 176.793 176.117 -0.012 0.000 1.021 64 I CA -0.109 61.113 61.300 -0.129 0.000 1.224 64 I CB 1.359 39.109 38.000 -0.417 0.000 1.376 64 I HN 0.811 nan 8.210 nan 0.000 0.470 65 A N 4.903 127.735 122.820 0.019 0.000 2.529 65 A HA 0.902 5.238 4.320 0.026 0.000 0.269 65 A C 0.491 177.801 177.584 -0.457 0.000 1.509 65 A CA 0.027 51.959 52.037 -0.176 0.000 0.857 65 A CB 0.080 18.989 19.000 -0.153 0.000 1.531 65 A HN 1.010 nan 8.150 nan 0.000 0.541 66 G N -1.757 106.572 108.800 -0.785 0.000 3.039 66 G HA2 0.249 4.225 3.960 0.026 0.000 0.686 66 G HA3 0.249 4.225 3.960 0.026 0.000 0.686 66 G C -0.295 174.500 174.900 -0.174 0.000 1.066 66 G CA 0.354 44.725 45.100 -1.214 0.000 0.774 66 G HN 2.226 nan 8.290 nan 0.000 0.591 67 H N 0.031 119.009 119.070 -0.153 0.000 3.726 67 H HA 0.284 4.856 4.556 0.028 0.000 0.262 67 H C 0.152 175.506 175.328 0.042 0.000 1.181 67 H CA 0.471 56.512 56.048 -0.012 0.000 1.143 67 H CB 0.680 30.407 29.762 -0.058 0.000 1.627 67 H HN 0.633 nan 8.280 nan 0.000 0.750 68 E N 1.619 121.597 120.200 -0.370 0.000 2.101 68 E HA 0.638 5.004 4.350 0.026 0.000 0.260 68 E C -1.139 175.443 176.600 -0.031 0.000 0.897 68 E CA -0.578 55.728 56.400 -0.157 0.000 0.744 68 E CB 0.951 30.494 29.700 -0.261 0.000 1.140 68 E HN 0.497 nan 8.360 nan 0.000 0.419 69 A N 2.773 125.607 122.820 0.023 0.000 2.586 69 A HA 0.867 5.203 4.320 0.026 0.000 0.290 69 A C -1.699 175.898 177.584 0.022 0.000 1.086 69 A CA -0.183 51.874 52.037 0.034 0.000 0.665 69 A CB 1.450 20.467 19.000 0.027 0.000 1.279 69 A HN 0.647 nan 8.150 nan 0.000 0.423 70 A N -0.841 121.985 122.820 0.010 0.000 2.572 70 A HA 0.999 5.335 4.320 0.026 0.000 0.295 70 A C -0.064 177.496 177.584 -0.041 0.000 1.072 70 A CA 0.123 52.156 52.037 -0.008 0.000 0.691 70 A CB 1.407 20.407 19.000 -0.000 0.000 1.291 70 A HN 2.633 nan 8.150 nan 0.000 0.404 71 G N -0.530 108.236 108.800 -0.056 0.000 2.570 71 G HA2 0.592 4.568 3.960 0.026 0.000 0.310 71 G HA3 0.592 4.568 3.960 0.026 0.000 0.310 71 G C -1.767 173.094 174.900 -0.066 0.000 1.266 71 G CA -0.469 44.574 45.100 -0.096 0.000 0.825 71 G HN 0.820 nan 8.290 nan 0.000 0.483 72 I N 0.458 120.982 120.570 -0.078 0.000 2.545 72 I HA 0.354 4.540 4.170 0.026 0.000 0.292 72 I C -0.110 175.991 176.117 -0.027 0.000 1.040 72 I CA -1.062 60.212 61.300 -0.042 0.000 1.068 72 I CB 2.418 40.396 38.000 -0.037 0.000 1.251 72 I HN 0.186 nan 8.210 nan 0.000 0.424 73 V N 5.853 125.763 119.914 -0.008 0.000 2.485 73 V HA -0.020 4.116 4.120 0.026 0.000 0.287 73 V C 1.202 177.311 176.094 0.025 0.000 1.022 73 V CA 0.372 62.676 62.300 0.008 0.000 1.067 73 V CB 0.737 32.563 31.823 0.005 0.000 0.967 73 V HN 0.852 nan 8.190 nan 0.000 0.479 74 E N 3.527 123.759 120.200 0.053 0.000 2.162 74 E HA 0.027 4.393 4.350 0.026 0.000 0.193 74 E C 0.709 177.332 176.600 0.038 0.000 0.953 74 E CA 1.060 57.507 56.400 0.078 0.000 0.849 74 E CB 0.845 30.657 29.700 0.186 0.000 0.810 74 E HN 0.823 nan 8.360 nan 0.000 0.470 75 S N -0.066 115.649 115.700 0.024 0.000 2.625 75 S HA 0.643 5.129 4.470 0.026 0.000 0.271 75 S C -0.297 174.300 174.600 -0.005 0.000 1.161 75 S CA -0.925 57.276 58.200 0.001 0.000 0.820 75 S CB 1.366 64.558 63.200 -0.012 0.000 1.137 75 S HN 0.261 nan 8.310 nan 0.000 0.470 76 I N -1.393 119.167 120.570 -0.016 0.000 2.647 76 I HA 0.891 5.077 4.170 0.026 0.000 0.295 76 I C 0.243 176.335 176.117 -0.041 0.000 1.078 76 I CA -1.088 60.197 61.300 -0.024 0.000 1.048 76 I CB 1.623 39.611 38.000 -0.021 0.000 1.239 76 I HN 0.860 nan 8.210 nan 0.000 0.421 77 G N 2.712 111.479 108.800 -0.056 0.000 2.580 77 G HA2 0.241 4.217 3.960 0.026 0.000 0.278 77 G HA3 0.241 4.217 3.960 0.026 0.000 0.278 77 G C -0.582 174.245 174.900 -0.121 0.000 1.212 77 G CA -0.557 44.494 45.100 -0.082 0.000 0.939 77 G HN 0.905 nan 8.290 nan 0.000 0.513 78 E N -0.712 119.402 120.200 -0.144 0.000 2.465 78 E HA 0.318 4.684 4.350 0.026 0.000 0.260 78 E C 1.313 177.713 176.600 -0.334 0.000 0.980 78 E CA 0.959 57.254 56.400 -0.176 0.000 0.927 78 E CB -0.013 29.601 29.700 -0.143 0.000 0.934 78 E HN 1.074 nan 8.360 nan 0.000 0.459 79 G N 2.752 111.401 108.800 -0.252 0.000 2.176 79 G HA2 -0.259 3.717 3.960 0.026 0.000 0.253 79 G HA3 -0.259 3.717 3.960 0.026 0.000 0.253 79 G C 0.137 174.946 174.900 -0.152 0.000 0.979 79 G CA 0.087 45.017 45.100 -0.284 0.000 0.641 79 G HN 0.528 nan 8.290 nan 0.000 0.530 80 V N 1.927 121.778 119.914 -0.106 0.000 2.508 80 V HA 0.465 4.601 4.120 0.026 0.000 0.281 80 V C 1.632 177.736 176.094 0.017 0.000 1.041 80 V CA 1.253 63.555 62.300 0.003 0.000 1.016 80 V CB 1.291 33.105 31.823 -0.016 0.000 0.984 80 V HN 0.709 nan 8.190 nan 0.000 0.478 81 T N -1.130 113.449 114.554 0.043 0.000 3.010 81 T HA -0.010 4.356 4.350 0.026 0.000 0.257 81 T C 1.146 175.858 174.700 0.020 0.000 1.020 81 T CA 0.481 62.596 62.100 0.026 0.000 0.938 81 T CB 0.116 69.002 68.868 0.031 0.000 1.049 81 T HN 0.695 nan 8.240 nan 0.000 0.522 82 T N 0.562 115.129 114.554 0.022 0.000 3.069 82 T HA 0.493 4.859 4.350 0.026 0.000 0.252 82 T C 0.528 175.234 174.700 0.011 0.000 1.053 82 T CA 0.193 62.302 62.100 0.015 0.000 0.964 82 T CB -0.131 68.746 68.868 0.015 0.000 1.005 82 T HN 0.557 nan 8.240 nan 0.000 0.532 83 V N -2.321 117.598 119.914 0.009 0.000 3.206 83 V HA 0.871 5.007 4.120 0.026 0.000 0.305 83 V C -1.499 174.597 176.094 0.003 0.000 1.257 83 V CA -1.732 60.571 62.300 0.005 0.000 1.057 83 V CB 2.160 33.986 31.823 0.005 0.000 1.075 83 V HN 0.126 nan 8.190 nan 0.000 0.443 84 R N 0.437 120.938 120.500 0.002 0.000 2.739 84 R HA 0.673 5.029 4.340 0.026 0.000 0.271 84 R C -3.088 173.213 176.300 0.001 0.000 1.010 84 R CA -1.956 54.144 56.100 -0.000 0.000 0.897 84 R CB 2.705 33.005 30.300 -0.000 0.000 1.236 84 R HN 0.568 nan 8.270 nan 0.000 0.466 85 P HA -0.006 nan 4.420 nan 0.000 0.261 85 P C 0.287 177.591 177.300 0.005 0.000 1.173 85 P CA 1.488 64.591 63.100 0.005 0.000 0.760 85 P CB 0.554 32.257 31.700 0.004 0.000 0.783 86 G N 1.989 110.793 108.800 0.007 0.000 2.213 86 G HA2 -0.185 3.791 3.960 0.026 0.000 0.236 86 G HA3 -0.185 3.791 3.960 0.026 0.000 0.236 86 G C -0.037 174.864 174.900 0.002 0.000 0.991 86 G CA -0.370 44.733 45.100 0.005 0.000 0.629 86 G HN 0.491 nan 8.290 nan 0.000 0.517 87 D N 1.487 121.888 120.400 0.001 0.000 2.389 87 D HA 0.371 5.027 4.640 0.026 0.000 0.247 87 D C 0.742 177.040 176.300 -0.002 0.000 1.128 87 D CA 0.248 54.249 54.000 0.001 0.000 0.884 87 D CB 0.753 41.554 40.800 0.002 0.000 1.194 87 D HN 0.319 nan 8.370 nan 0.000 0.441 88 K N 0.980 121.379 120.400 -0.001 0.000 2.322 88 K HA 0.339 4.674 4.320 0.026 0.000 0.283 88 K C -0.111 176.488 176.600 -0.001 0.000 1.042 88 K CA -0.448 55.837 56.287 -0.003 0.000 0.958 88 K CB 0.940 33.441 32.500 0.002 0.000 0.984 88 K HN 0.257 nan 8.250 nan 0.000 0.473 89 V N 0.269 120.179 119.914 -0.006 0.000 3.078 89 V HA 0.609 4.745 4.120 0.026 0.000 0.311 89 V C -0.663 175.430 176.094 -0.003 0.000 1.138 89 V CA -1.140 61.158 62.300 -0.003 0.000 1.007 89 V CB 1.864 33.684 31.823 -0.006 0.000 1.045 89 V HN 0.608 nan 8.190 nan 0.000 0.432 90 I N 3.507 124.079 120.570 0.004 0.000 2.418 90 I HA 0.484 4.670 4.170 0.026 0.000 0.287 90 I C -2.452 173.666 176.117 0.001 0.000 1.008 90 I CA -2.119 59.187 61.300 0.010 0.000 1.104 90 I CB 2.903 40.921 38.000 0.029 0.000 1.264 90 I HN 0.549 nan 8.210 nan 0.000 0.438 91 P HA 0.166 nan 4.420 nan 0.000 0.272 91 P C -1.093 176.192 177.300 -0.025 0.000 1.223 91 P CA -0.112 62.988 63.100 -0.000 0.000 0.784 91 P CB 0.953 32.667 31.700 0.023 0.000 0.923 92 L N 3.420 124.599 121.223 -0.074 0.000 2.318 92 L HA 0.318 4.674 4.340 0.026 0.000 0.277 92 L C 1.543 178.291 176.870 -0.204 0.000 1.008 92 L CA -0.750 53.963 54.840 -0.212 0.000 0.846 92 L CB 0.844 42.770 42.059 -0.222 0.000 1.220 92 L HN 0.355 nan 8.230 nan 0.000 0.423 93 F N 0.195 120.019 119.950 -0.209 0.000 2.365 93 F HA 0.042 4.584 4.527 0.025 0.000 0.300 93 F C 0.777 176.467 175.800 -0.184 0.000 1.090 93 F CA 0.085 57.970 58.000 -0.192 0.000 1.408 93 F CB -0.433 38.449 39.000 -0.196 0.000 1.060 93 F HN 0.248 nan 8.300 nan 0.000 0.534 94 T N 4.651 118.774 114.554 -0.718 0.000 2.770 94 T HA 0.323 4.689 4.350 0.026 0.000 0.297 94 T C -2.387 172.127 174.700 -0.309 0.000 0.997 94 T CA -1.459 60.379 62.100 -0.437 0.000 0.949 94 T CB 1.548 70.139 68.868 -0.461 0.000 0.941 94 T HN -0.026 nan 8.240 nan 0.000 0.457 95 P HA 0.164 nan 4.420 nan 0.000 0.277 95 P C -0.802 176.434 177.300 -0.106 0.000 1.276 95 P CA -0.540 62.474 63.100 -0.143 0.000 0.788 95 P CB 0.848 32.474 31.700 -0.123 0.000 1.114 96 Q N -0.119 119.638 119.800 -0.072 0.000 2.695 96 Q HA 0.264 4.620 4.340 0.026 0.000 0.246 96 Q C 0.687 176.661 176.000 -0.044 0.000 0.961 96 Q CA -0.534 55.245 55.803 -0.041 0.000 0.708 96 Q CB 0.106 28.837 28.738 -0.012 0.000 1.282 96 Q HN 0.590 nan 8.270 nan 0.000 0.482 97 C N 1.087 120.354 119.300 -0.054 0.000 2.448 97 C HA 0.393 4.869 4.460 0.026 0.000 0.280 97 C C 1.685 176.649 174.990 -0.043 0.000 1.398 97 C CA 0.822 59.806 59.018 -0.057 0.000 1.774 97 C CB -1.015 26.684 27.740 -0.068 0.000 1.888 97 C HN 1.077 nan 8.230 nan 0.000 0.519 98 G N 0.674 109.458 108.800 -0.027 0.000 2.234 98 G HA2 -0.283 3.693 3.960 0.026 0.000 0.260 98 G HA3 -0.283 3.693 3.960 0.026 0.000 0.260 98 G C 0.907 175.798 174.900 -0.016 0.000 0.987 98 G CA 0.768 45.859 45.100 -0.015 0.000 0.625 98 G HN 0.610 nan 8.290 nan 0.000 0.532 99 K N -0.359 120.026 120.400 -0.026 0.000 2.425 99 K HA 0.257 4.593 4.320 0.026 0.000 0.201 99 K C 1.704 178.292 176.600 -0.020 0.000 1.128 99 K CA 0.490 56.763 56.287 -0.024 0.000 1.000 99 K CB 0.643 33.123 32.500 -0.035 0.000 0.961 99 K HN 0.694 nan 8.250 nan 0.000 0.555 100 C N 1.189 120.475 119.300 -0.024 0.000 2.470 100 C HA 0.274 4.750 4.460 0.026 0.000 0.350 100 C C 2.052 177.041 174.990 -0.001 0.000 1.341 100 C CA -0.805 58.200 59.018 -0.022 0.000 2.440 100 C CB 0.806 28.521 27.740 -0.042 0.000 2.295 100 C HN 0.527 nan 8.230 nan 0.000 0.645 101 R N 0.794 121.296 120.500 0.004 0.000 2.127 101 R HA -0.061 4.295 4.340 0.026 0.000 0.238 101 R C 1.411 177.744 176.300 0.056 0.000 1.134 101 R CA 1.876 57.994 56.100 0.030 0.000 0.975 101 R CB -1.001 29.314 30.300 0.025 0.000 0.865 101 R HN 0.626 nan 8.270 nan 0.000 0.447 102 V N 1.049 120.980 119.914 0.027 0.000 2.379 102 V HA -0.230 3.906 4.120 0.026 0.000 0.245 102 V C 2.657 178.797 176.094 0.076 0.000 1.044 102 V CA 1.522 63.846 62.300 0.041 0.000 1.036 102 V CB -0.426 31.402 31.823 0.007 0.000 0.664 102 V HN 0.501 nan 8.190 nan 0.000 0.453 103 C N -0.003 119.321 119.300 0.041 0.000 2.425 103 C HA -0.111 4.365 4.460 0.026 0.000 0.277 103 C C 2.697 177.721 174.990 0.057 0.000 1.280 103 C CA 0.768 59.811 59.018 0.043 0.000 1.744 103 C CB -0.941 26.805 27.740 0.011 0.000 1.989 103 C HN 0.512 nan 8.230 nan 0.000 0.491 104 K N -0.396 120.036 120.400 0.055 0.000 2.288 104 K HA -0.056 4.279 4.320 0.026 0.000 0.201 104 K C 0.915 177.557 176.600 0.070 0.000 1.048 104 K CA 0.340 56.656 56.287 0.048 0.000 0.956 104 K CB -0.303 32.218 32.500 0.034 0.000 0.746 104 K HN 0.643 nan 8.250 nan 0.000 0.461 105 H N 2.723 121.802 119.070 0.014 0.000 2.764 105 H HA 0.017 4.590 4.556 0.028 0.000 0.341 105 H C -1.719 173.623 175.328 0.023 0.000 1.072 105 H CA -1.327 54.732 56.048 0.018 0.000 1.444 105 H CB 1.496 31.270 29.762 0.020 0.000 1.458 105 H HN -0.104 nan 8.280 nan 0.000 0.572 106 P HA -0.097 nan 4.420 nan 0.000 0.220 106 P C 0.447 177.795 177.300 0.079 0.000 1.148 106 P CA 1.282 64.348 63.100 -0.055 0.000 0.803 106 P CB 0.510 32.132 31.700 -0.129 0.000 0.782 107 E N -0.554 119.807 120.200 0.268 0.000 2.330 107 E HA 0.164 4.530 4.350 0.026 0.000 0.200 107 E C 1.391 178.122 176.600 0.219 0.000 0.922 107 E CA -0.149 56.407 56.400 0.261 0.000 0.935 107 E CB -0.024 29.825 29.700 0.248 0.000 0.917 107 E HN 0.154 nan 8.360 nan 0.000 0.491 108 G N 1.554 110.494 108.800 0.234 0.000 2.606 108 G HA2 0.034 4.010 3.960 0.026 0.000 0.252 108 G HA3 0.034 4.010 3.960 0.026 0.000 0.252 108 G C 0.412 175.376 174.900 0.107 0.000 1.206 108 G CA -0.124 45.011 45.100 0.058 0.000 0.861 108 G HN 0.231 nan 8.290 nan 0.000 0.561 109 N N -0.827 117.944 118.700 0.117 0.000 2.067 109 N HA 0.001 4.757 4.740 0.026 0.000 0.227 109 N C -0.072 175.549 175.510 0.184 0.000 1.348 109 N CA -0.415 52.721 53.050 0.143 0.000 0.879 109 N CB 0.306 38.891 38.487 0.163 0.000 1.109 109 N HN 0.290 nan 8.380 nan 0.000 0.501 110 F N 3.637 123.588 119.950 0.001 0.000 2.652 110 F HA 0.313 4.858 4.527 0.029 0.000 0.352 110 F C 0.623 176.410 175.800 -0.022 0.000 1.259 110 F CA -1.571 56.422 58.000 -0.012 0.000 1.249 110 F CB -0.790 38.202 39.000 -0.013 0.000 1.628 110 F HN 0.126 nan 8.300 nan 0.000 0.654 111 C N 5.711 124.934 119.300 -0.128 0.000 2.502 111 C HA -0.029 4.446 4.460 0.026 0.000 0.404 111 C C 2.047 176.831 174.990 -0.343 0.000 1.409 111 C CA -0.323 58.586 59.018 -0.182 0.000 1.648 111 C CB -0.738 26.924 27.740 -0.129 0.000 2.571 111 C HN 0.881 nan 8.230 nan 0.000 0.601 112 L N 4.329 125.409 121.223 -0.237 0.000 2.450 112 L HA -0.056 4.300 4.340 0.026 0.000 0.224 112 L C 2.209 178.950 176.870 -0.215 0.000 1.149 112 L CA 1.115 55.813 54.840 -0.236 0.000 0.816 112 L CB -0.513 41.466 42.059 -0.134 0.000 0.932 112 L HN 0.721 nan 8.230 nan 0.000 0.449 113 K N 0.778 121.063 120.400 -0.193 0.000 2.417 113 K HA 0.051 4.387 4.320 0.026 0.000 0.196 113 K C 0.258 176.750 176.600 -0.180 0.000 1.023 113 K CA -0.127 56.067 56.287 -0.155 0.000 1.122 113 K CB -0.484 31.944 32.500 -0.120 0.000 0.850 113 K HN 0.498 nan 8.250 nan 0.000 0.521 114 N N 0.563 119.099 118.700 -0.273 0.000 2.381 114 N HA -0.099 4.657 4.740 0.026 0.000 0.241 114 N C 0.110 175.522 175.510 -0.163 0.000 1.279 114 N CA 0.122 53.021 53.050 -0.253 0.000 0.896 114 N CB 0.553 38.776 38.487 -0.441 0.000 1.118 114 N HN -0.214 nan 8.380 nan 0.000 0.438 115 D N -0.099 120.245 120.400 -0.094 0.000 2.462 115 D HA 0.105 4.760 4.640 0.026 0.000 0.221 115 D C 0.583 176.874 176.300 -0.014 0.000 1.173 115 D CA -0.278 53.691 54.000 -0.052 0.000 0.831 115 D CB -0.006 40.769 40.800 -0.042 0.000 1.001 115 D HN 0.560 nan 8.370 nan 0.000 0.499 116 L N -0.475 120.767 121.223 0.031 0.000 2.253 116 L HA 0.159 4.514 4.340 0.026 0.000 0.205 116 L C 1.861 178.825 176.870 0.157 0.000 1.078 116 L CA 1.192 56.102 54.840 0.117 0.000 0.805 116 L CB -0.267 41.948 42.059 0.260 0.000 0.963 116 L HN -0.097 nan 8.230 nan 0.000 0.459 117 S N -0.524 115.287 115.700 0.185 0.000 2.383 117 S HA -0.040 4.446 4.470 0.026 0.000 0.227 117 S C 1.216 175.862 174.600 0.077 0.000 1.026 117 S CA 1.310 59.607 58.200 0.162 0.000 0.981 117 S CB -0.205 63.094 63.200 0.166 0.000 0.818 117 S HN 0.414 nan 8.310 nan 0.000 0.472 118 M N 1.948 121.575 119.600 0.045 0.000 2.067 118 M HA 0.313 4.808 4.480 0.026 0.000 0.214 118 M C -3.145 173.169 176.300 0.023 0.000 0.891 118 M CA -2.077 53.240 55.300 0.028 0.000 0.697 118 M CB 1.371 33.980 32.600 0.016 0.000 1.616 118 M HN -0.138 nan 8.290 nan 0.000 0.354 119 P HA 0.151 nan 4.420 nan 0.000 0.265 119 P C -0.256 177.058 177.300 0.023 0.000 1.222 119 P CA 0.086 63.206 63.100 0.033 0.000 0.767 119 P CB 0.508 32.243 31.700 0.060 0.000 0.801 120 R N 2.709 123.227 120.500 0.030 0.000 2.173 120 R HA 0.170 4.526 4.340 0.026 0.000 0.208 120 R C 1.310 177.663 176.300 0.088 0.000 1.035 120 R CA 0.526 56.654 56.100 0.045 0.000 1.004 120 R CB -0.208 30.123 30.300 0.051 0.000 0.917 120 R HN 0.702 nan 8.270 nan 0.000 0.462 121 G N 2.132 111.000 108.800 0.113 0.000 2.225 121 G HA2 -0.288 3.688 3.960 0.026 0.000 0.264 121 G HA3 -0.288 3.688 3.960 0.026 0.000 0.264 121 G C 0.152 175.246 174.900 0.323 0.000 1.060 121 G CA 0.674 45.910 45.100 0.227 0.000 0.833 121 G HN 0.490 nan 8.290 nan 0.000 0.498 122 T N -3.715 110.931 114.554 0.154 0.000 2.858 122 T HA 0.824 5.190 4.350 0.026 0.000 0.285 122 T C 0.684 175.282 174.700 -0.170 0.000 1.052 122 T CA -1.094 61.032 62.100 0.044 0.000 1.009 122 T CB 1.690 70.585 68.868 0.044 0.000 1.241 122 T HN 0.079 nan 8.240 nan 0.000 0.542 123 M N 1.138 120.552 119.600 -0.309 0.000 2.055 123 M HA 0.300 4.795 4.480 0.026 0.000 0.279 123 M C 1.705 177.920 176.300 -0.142 0.000 1.236 123 M CA -0.415 54.705 55.300 -0.300 0.000 1.074 123 M CB 0.280 32.709 32.600 -0.284 0.000 1.394 123 M HN 0.718 nan 8.290 nan 0.000 0.492 124 Q N 0.922 120.655 119.800 -0.111 0.000 2.226 124 Q HA -0.159 4.197 4.340 0.026 0.000 0.204 124 Q C 0.923 176.888 176.000 -0.058 0.000 0.975 124 Q CA 1.493 57.250 55.803 -0.076 0.000 0.866 124 Q CB -0.379 28.318 28.738 -0.068 0.000 0.915 124 Q HN 0.698 nan 8.270 nan 0.000 0.440 125 D N -1.450 118.916 120.400 -0.058 0.000 2.336 125 D HA 0.036 4.692 4.640 0.026 0.000 0.229 125 D C 1.041 177.323 176.300 -0.030 0.000 1.061 125 D CA 0.800 54.777 54.000 -0.039 0.000 0.875 125 D CB -0.106 40.675 40.800 -0.033 0.000 0.904 125 D HN 0.254 nan 8.370 nan 0.000 0.525 126 G N -0.176 108.605 108.800 -0.032 0.000 2.175 126 G HA2 -0.239 3.737 3.960 0.026 0.000 0.244 126 G HA3 -0.239 3.737 3.960 0.026 0.000 0.244 126 G C 0.418 175.317 174.900 -0.001 0.000 0.982 126 G CA 0.585 45.680 45.100 -0.008 0.000 0.641 126 G HN 0.854 nan 8.290 nan 0.000 0.527 127 T N -2.327 112.213 114.554 -0.024 0.000 2.926 127 T HA 0.782 5.148 4.350 0.026 0.000 0.289 127 T C -0.055 174.636 174.700 -0.016 0.000 1.054 127 T CA 0.337 62.431 62.100 -0.010 0.000 1.015 127 T CB 2.213 71.072 68.868 -0.014 0.000 1.167 127 T HN 1.135 nan 8.240 nan 0.000 0.526 128 S N -0.796 114.933 115.700 0.049 0.000 2.593 128 S HA 0.510 4.996 4.470 0.026 0.000 0.297 128 S C 0.506 175.179 174.600 0.123 0.000 1.112 128 S CA -0.932 57.383 58.200 0.192 0.000 1.043 128 S CB 1.001 64.316 63.200 0.192 0.000 1.054 128 S HN 0.657 nan 8.310 nan 0.000 0.516 129 R N 1.504 122.104 120.500 0.166 0.000 2.397 129 R HA 0.256 4.612 4.340 0.026 0.000 0.241 129 R C -1.024 175.080 176.300 -0.327 0.000 0.914 129 R CA 0.177 56.175 56.100 -0.169 0.000 1.071 129 R CB -0.240 29.884 30.300 -0.294 0.000 1.116 129 R HN 0.515 nan 8.270 nan 0.000 0.524 130 F N 0.163 120.118 119.950 0.009 0.000 2.469 130 F HA 0.414 4.957 4.527 0.026 0.000 0.332 130 F C 0.474 176.260 175.800 -0.023 0.000 1.103 130 F CA -0.519 57.452 58.000 -0.050 0.000 0.979 130 F CB 1.968 40.881 39.000 -0.146 0.000 1.137 130 F HN -0.345 nan 8.300 nan 0.000 0.463 131 T N 1.837 116.517 114.554 0.211 0.000 2.893 131 T HA 0.522 4.888 4.350 0.026 0.000 0.293 131 T C -1.602 173.180 174.700 0.136 0.000 1.027 131 T CA -0.662 61.519 62.100 0.135 0.000 0.988 131 T CB 1.731 70.658 68.868 0.098 0.000 1.043 131 T HN 0.768 nan 8.240 nan 0.000 0.461 132 C N 3.789 123.174 119.300 0.142 0.000 2.642 132 C HA 0.588 5.064 4.460 0.026 0.000 0.344 132 C C 0.391 175.522 174.990 0.235 0.000 1.110 132 C CA -0.525 58.603 59.018 0.184 0.000 1.298 132 C CB -0.129 27.723 27.740 0.187 0.000 1.827 132 C HN 1.087 nan 8.230 nan 0.000 0.467 133 R N 4.003 124.610 120.500 0.179 0.000 3.516 133 R HA -0.197 4.159 4.340 0.026 0.000 0.271 133 R C 1.250 177.614 176.300 0.107 0.000 1.098 133 R CA 1.154 57.331 56.100 0.128 0.000 0.732 133 R CB -1.891 28.478 30.300 0.116 0.000 1.152 133 R HN 2.074 nan 8.270 nan 0.000 0.455 134 G N -0.501 108.358 108.800 0.098 0.000 2.220 134 G HA2 -0.397 3.579 3.960 0.026 0.000 0.269 134 G HA3 -0.397 3.579 3.960 0.026 0.000 0.269 134 G C 0.121 175.075 174.900 0.089 0.000 0.977 134 G CA 1.048 46.195 45.100 0.079 0.000 0.634 134 G HN 0.413 nan 8.290 nan 0.000 0.539 135 K N 1.301 121.778 120.400 0.129 0.000 2.172 135 K HA 0.484 4.820 4.320 0.026 0.000 0.276 135 K C -2.647 174.014 176.600 0.103 0.000 1.013 135 K CA -2.000 54.367 56.287 0.134 0.000 0.913 135 K CB 1.417 34.052 32.500 0.225 0.000 1.055 135 K HN 0.016 nan 8.250 nan 0.000 0.461 136 P HA 0.071 nan 4.420 nan 0.000 0.271 136 P C -0.691 176.583 177.300 -0.043 0.000 1.216 136 P CA -0.010 63.099 63.100 0.015 0.000 0.771 136 P CB 0.462 32.150 31.700 -0.020 0.000 0.864 137 I N 3.085 123.640 120.570 -0.026 0.000 2.441 137 I HA 0.282 4.468 4.170 0.026 0.000 0.295 137 I C 0.780 176.876 176.117 -0.033 0.000 0.994 137 I CA -0.844 60.405 61.300 -0.085 0.000 1.144 137 I CB 0.860 38.783 38.000 -0.128 0.000 1.314 137 I HN 0.439 nan 8.210 nan 0.000 0.445 138 H N 4.234 123.348 119.070 0.073 0.000 2.690 138 H HA 0.238 4.810 4.556 0.028 0.000 0.365 138 H C 0.204 175.655 175.328 0.204 0.000 1.142 138 H CA 0.230 56.382 56.048 0.174 0.000 1.417 138 H CB 0.587 30.431 29.762 0.137 0.000 1.446 138 H HN 0.396 nan 8.280 nan 0.000 0.599 139 H N 0.805 120.101 119.070 0.378 0.000 2.508 139 H HA 0.122 4.694 4.556 0.026 0.000 0.358 139 H C -0.770 174.759 175.328 0.335 0.000 1.212 139 H CA -0.157 56.109 56.048 0.363 0.000 1.356 139 H CB 1.156 31.085 29.762 0.279 0.000 1.525 139 H HN 0.376 nan 8.280 nan 0.000 0.578 140 F N 1.919 122.012 119.950 0.238 0.000 2.499 140 F HA 0.193 4.735 4.527 0.025 0.000 0.333 140 F C 0.045 175.922 175.800 0.129 0.000 1.138 140 F CA -0.918 57.160 58.000 0.131 0.000 0.945 140 F CB 0.135 39.173 39.000 0.064 0.000 1.181 140 F HN 0.565 nan 8.300 nan 0.000 0.435 141 L N 6.219 127.257 121.223 -0.309 0.000 3.781 141 L HA -0.285 4.071 4.340 0.026 0.000 0.426 141 L C 1.208 178.029 176.870 -0.081 0.000 1.197 141 L CA 0.937 55.597 54.840 -0.300 0.000 0.907 141 L CB -1.815 39.894 42.059 -0.584 0.000 1.812 141 L HN 1.196 nan 8.230 nan 0.000 0.956 142 G N -1.074 107.736 108.800 0.017 0.000 2.187 142 G HA2 -0.394 3.582 3.960 0.026 0.000 0.261 142 G HA3 -0.394 3.582 3.960 0.026 0.000 0.261 142 G C 0.704 175.665 174.900 0.102 0.000 1.000 142 G CA 1.443 46.569 45.100 0.043 0.000 0.718 142 G HN 0.682 nan 8.290 nan 0.000 0.519 143 T N -4.549 110.091 114.554 0.143 0.000 3.238 143 T HA 0.444 4.810 4.350 0.026 0.000 0.242 143 T C 1.197 176.023 174.700 0.211 0.000 0.980 143 T CA 1.039 63.230 62.100 0.151 0.000 1.235 143 T CB 0.102 69.046 68.868 0.126 0.000 1.069 143 T HN 1.308 nan 8.240 nan 0.000 0.407 144 S N 2.212 118.050 115.700 0.229 0.000 3.275 144 S HA -0.132 4.353 4.470 0.026 0.000 0.385 144 S C 0.912 175.567 174.600 0.092 0.000 0.887 144 S CA 0.711 59.015 58.200 0.173 0.000 1.346 144 S CB -1.652 61.693 63.200 0.242 0.000 0.955 144 S HN 1.055 nan 8.310 nan 0.000 0.587 145 T N -2.402 112.151 114.554 -0.002 0.000 3.086 145 T HA 0.251 4.616 4.350 0.026 0.000 0.250 145 T C 0.381 175.186 174.700 0.176 0.000 1.074 145 T CA -0.095 62.017 62.100 0.020 0.000 0.988 145 T CB -0.152 68.716 68.868 -0.001 0.000 0.988 145 T HN 0.332 nan 8.240 nan 0.000 0.530 146 F N 3.092 123.110 119.950 0.114 0.000 2.666 146 F HA 0.663 5.206 4.527 0.026 0.000 0.362 146 F C 0.788 176.662 175.800 0.125 0.000 1.190 146 F CA -1.400 56.732 58.000 0.221 0.000 1.328 146 F CB -1.150 37.924 39.000 0.123 0.000 1.682 146 F HN 0.178 nan 8.300 nan 0.000 0.623 147 S N -0.339 115.414 115.700 0.088 0.000 2.537 147 S HA 0.264 4.750 4.470 0.026 0.000 0.271 147 S C 0.548 174.959 174.600 -0.315 0.000 1.148 147 S CA -0.542 57.627 58.200 -0.052 0.000 0.868 147 S CB 1.342 64.525 63.200 -0.028 0.000 1.115 147 S HN 0.401 nan 8.310 nan 0.000 0.461 148 Q N 1.050 120.702 119.800 -0.246 0.000 2.226 148 Q HA 0.028 4.384 4.340 0.026 0.000 0.204 148 Q C -0.660 174.923 176.000 -0.695 0.000 0.975 148 Q CA 1.360 56.852 55.803 -0.518 0.000 0.866 148 Q CB 0.088 28.754 28.738 -0.121 0.000 0.915 148 Q HN 0.653 nan 8.270 nan 0.000 0.440 149 Y N -1.639 118.575 120.300 -0.143 0.000 2.512 149 Y HA 0.442 5.008 4.550 0.026 0.000 0.348 149 Y C -0.118 175.813 175.900 0.052 0.000 0.990 149 Y CA -0.694 57.366 58.100 -0.066 0.000 1.033 149 Y CB 2.559 41.012 38.460 -0.010 0.000 1.259 149 Y HN -0.324 nan 8.280 nan 0.000 0.461 150 T N 1.336 115.997 114.554 0.179 0.000 2.864 150 T HA 0.770 5.135 4.350 0.026 0.000 0.299 150 T C -1.990 172.775 174.700 0.108 0.000 1.166 150 T CA -0.543 61.696 62.100 0.231 0.000 1.007 150 T CB 1.208 70.204 68.868 0.213 0.000 1.219 150 T HN 0.336 nan 8.240 nan 0.000 0.506 151 V N 3.224 123.165 119.914 0.044 0.000 2.588 151 V HA 0.780 4.916 4.120 0.026 0.000 0.304 151 V C -0.040 176.083 176.094 0.049 0.000 1.042 151 V CA -0.660 61.647 62.300 0.011 0.000 0.877 151 V CB 1.364 33.150 31.823 -0.061 0.000 0.996 151 V HN 0.872 nan 8.190 nan 0.000 0.425 152 V N 0.161 120.091 119.914 0.025 0.000 3.074 152 V HA 0.709 4.845 4.120 0.026 0.000 0.314 152 V C -0.578 175.509 176.094 -0.011 0.000 1.117 152 V CA -0.864 61.446 62.300 0.016 0.000 1.014 152 V CB 2.263 34.101 31.823 0.024 0.000 1.057 152 V HN 0.724 nan 8.190 nan 0.000 0.438 153 D N 0.854 121.239 120.400 -0.024 0.000 2.329 153 D HA 0.170 4.826 4.640 0.026 0.000 0.246 153 D C 0.800 177.095 176.300 -0.007 0.000 1.111 153 D CA 0.098 54.087 54.000 -0.019 0.000 0.941 153 D CB 2.220 42.998 40.800 -0.038 0.000 1.169 153 D HN 0.931 nan 8.370 nan 0.000 0.441 154 E N 1.038 121.246 120.200 0.015 0.000 2.153 154 E HA -0.181 4.185 4.350 0.026 0.000 0.194 154 E C 1.954 178.549 176.600 -0.008 0.000 0.988 154 E CA 0.893 57.303 56.400 0.017 0.000 0.811 154 E CB -0.064 29.672 29.700 0.059 0.000 0.746 154 E HN 0.583 nan 8.360 nan 0.000 0.466 155 I N -1.791 118.763 120.570 -0.027 0.000 3.176 155 I HA -0.013 4.173 4.170 0.026 0.000 0.275 155 I C 1.054 177.138 176.117 -0.054 0.000 1.298 155 I CA 0.689 61.962 61.300 -0.044 0.000 1.445 155 I CB 0.318 38.282 38.000 -0.061 0.000 1.075 155 I HN -0.128 nan 8.210 nan 0.000 0.482 156 S N 0.516 116.187 115.700 -0.049 0.000 2.588 156 S HA 0.432 4.917 4.470 0.026 0.000 0.245 156 S C -0.067 174.507 174.600 -0.043 0.000 1.021 156 S CA -0.317 57.847 58.200 -0.060 0.000 1.006 156 S CB 0.538 63.707 63.200 -0.052 0.000 0.830 156 S HN 0.280 nan 8.310 nan 0.000 0.468 157 V N 1.372 121.268 119.914 -0.031 0.000 2.808 157 V HA 0.846 4.981 4.120 0.026 0.000 0.308 157 V C -1.514 174.572 176.094 -0.013 0.000 1.099 157 V CA -0.671 61.618 62.300 -0.019 0.000 0.920 157 V CB 1.848 33.667 31.823 -0.007 0.000 1.014 157 V HN 0.279 nan 8.190 nan 0.000 0.425 158 A N 5.590 128.406 122.820 -0.008 0.000 2.331 158 A HA 0.735 5.071 4.320 0.026 0.000 0.320 158 A C -0.564 177.024 177.584 0.007 0.000 1.138 158 A CA -0.735 51.304 52.037 0.003 0.000 0.790 158 A CB 1.261 20.268 19.000 0.011 0.000 1.206 158 A HN 0.866 nan 8.150 nan 0.000 0.470 159 K N 3.077 123.482 120.400 0.009 0.000 2.276 159 K HA 0.558 4.894 4.320 0.026 0.000 0.283 159 K C -0.375 176.233 176.600 0.013 0.000 1.044 159 K CA -0.276 56.016 56.287 0.009 0.000 0.944 159 K CB 0.312 32.817 32.500 0.008 0.000 1.012 159 K HN 0.715 nan 8.250 nan 0.000 0.472 160 I N -0.858 119.721 120.570 0.014 0.000 3.237 160 I HA 0.402 4.588 4.170 0.026 0.000 0.308 160 I C -0.226 175.901 176.117 0.017 0.000 1.093 160 I CA -1.259 60.053 61.300 0.019 0.000 1.001 160 I CB 1.181 39.196 38.000 0.024 0.000 1.245 160 I HN 0.499 nan 8.210 nan 0.000 0.485 161 D N 1.529 121.942 120.400 0.021 0.000 2.525 161 D HA 0.075 4.731 4.640 0.026 0.000 0.235 161 D C 1.026 177.335 176.300 0.015 0.000 1.137 161 D CA 0.683 54.693 54.000 0.016 0.000 0.868 161 D CB 1.733 42.544 40.800 0.019 0.000 1.180 161 D HN 0.720 nan 8.370 nan 0.000 0.465 162 A N 3.861 126.687 122.820 0.009 0.000 2.019 162 A HA -0.020 4.316 4.320 0.026 0.000 0.219 162 A C 1.876 179.465 177.584 0.008 0.000 1.164 162 A CA 1.649 53.691 52.037 0.007 0.000 0.644 162 A CB -0.307 18.695 19.000 0.003 0.000 0.805 162 A HN 0.616 nan 8.150 nan 0.000 0.449 163 A N -0.113 122.712 122.820 0.007 0.000 2.278 163 A HA 0.394 4.730 4.320 0.026 0.000 0.212 163 A C 0.929 178.527 177.584 0.023 0.000 1.213 163 A CA 0.157 52.199 52.037 0.008 0.000 0.840 163 A CB -0.489 18.508 19.000 -0.005 0.000 0.866 163 A HN 0.295 nan 8.150 nan 0.000 0.489 164 S N 2.659 118.381 115.700 0.036 0.000 2.549 164 S HA 0.270 4.755 4.470 0.026 0.000 0.286 164 S C -2.382 172.256 174.600 0.064 0.000 1.314 164 S CA -0.469 57.771 58.200 0.067 0.000 1.062 164 S CB 0.306 63.539 63.200 0.055 0.000 0.865 164 S HN 0.404 nan 8.310 nan 0.000 0.498 165 P HA 0.159 nan 4.420 nan 0.000 0.268 165 P C 0.457 177.778 177.300 0.034 0.000 1.541 165 P CA -0.175 62.969 63.100 0.073 0.000 1.093 165 P CB 0.133 31.905 31.700 0.119 0.000 1.551 166 L N 2.303 123.539 121.223 0.021 0.000 2.261 166 L HA -0.180 4.176 4.340 0.026 0.000 0.216 166 L C 2.331 179.202 176.870 0.003 0.000 1.114 166 L CA 1.369 56.213 54.840 0.006 0.000 0.777 166 L CB -0.629 41.435 42.059 0.008 0.000 0.910 166 L HN 0.358 nan 8.230 nan 0.000 0.440 167 E N 0.315 120.522 120.200 0.012 0.000 2.435 167 E HA -0.132 4.234 4.350 0.026 0.000 0.195 167 E C 1.477 178.069 176.600 -0.012 0.000 1.029 167 E CA 0.629 57.038 56.400 0.015 0.000 0.865 167 E CB 0.154 29.869 29.700 0.027 0.000 0.833 167 E HN 0.462 nan 8.360 nan 0.000 0.510 168 K N 0.628 121.000 120.400 -0.046 0.000 2.225 168 K HA 0.052 4.388 4.320 0.026 0.000 0.204 168 K C 2.103 178.559 176.600 -0.240 0.000 1.047 168 K CA 0.918 57.126 56.287 -0.131 0.000 0.970 168 K CB 0.314 32.735 32.500 -0.132 0.000 0.939 168 K HN 0.084 nan 8.250 nan 0.000 0.472 169 V N 0.547 120.309 119.914 -0.253 0.000 3.444 169 V HA -0.139 3.997 4.120 0.026 0.000 0.271 169 V C 2.157 178.192 176.094 -0.098 0.000 1.188 169 V CA 1.016 63.158 62.300 -0.263 0.000 1.168 169 V CB -1.670 30.039 31.823 -0.191 0.000 0.810 169 V HN 0.448 nan 8.190 nan 0.000 0.500 170 C N -0.493 118.778 119.300 -0.048 0.000 2.410 170 C HA -0.041 4.435 4.460 0.026 0.000 0.281 170 C C 2.372 177.379 174.990 0.030 0.000 1.318 170 C CA 0.563 59.584 59.018 0.006 0.000 1.776 170 C CB -1.903 25.850 27.740 0.023 0.000 1.942 170 C HN 0.572 nan 8.230 nan 0.000 0.508 171 L N 0.562 121.789 121.223 0.006 0.000 2.265 171 L HA -0.059 4.297 4.340 0.026 0.000 0.215 171 L C 2.622 179.589 176.870 0.161 0.000 1.117 171 L CA 1.313 56.193 54.840 0.067 0.000 0.782 171 L CB -0.481 41.596 42.059 0.029 0.000 0.914 171 L HN 0.347 nan 8.230 nan 0.000 0.441 172 I N -0.328 120.318 120.570 0.127 0.000 3.001 172 I HA -0.110 4.076 4.170 0.026 0.000 0.268 172 I C 2.378 178.693 176.117 0.330 0.000 1.267 172 I CA 0.763 62.201 61.300 0.229 0.000 1.472 172 I CB -0.415 37.662 38.000 0.128 0.000 1.089 172 I HN 0.219 nan 8.210 nan 0.000 0.468 173 G N -0.720 108.234 108.800 0.255 0.000 2.559 173 G HA2 -0.180 3.795 3.960 0.026 0.000 0.216 173 G HA3 -0.180 3.795 3.960 0.026 0.000 0.216 173 G C 1.167 176.339 174.900 0.453 0.000 1.126 173 G CA 0.983 46.240 45.100 0.263 0.000 0.778 173 G HN 0.509 nan 8.290 nan 0.000 0.543 174 C N -2.890 116.721 119.300 0.517 0.000 3.331 174 C HA 0.391 4.867 4.460 0.026 0.000 0.296 174 C C 2.838 178.099 174.990 0.452 0.000 2.272 174 C CA 1.451 60.866 59.018 0.663 0.000 1.480 174 C CB -0.566 27.476 27.740 0.503 0.000 1.679 174 C HN 0.343 nan 8.230 nan 0.000 0.633 175 G N 0.395 109.364 108.800 0.282 0.000 2.446 175 G HA2 -0.165 3.811 3.960 0.026 0.000 0.217 175 G HA3 -0.165 3.811 3.960 0.026 0.000 0.217 175 G C 1.312 176.298 174.900 0.143 0.000 1.168 175 G CA 1.543 46.759 45.100 0.194 0.000 0.771 175 G HN 0.607 nan 8.290 nan 0.000 0.551 176 F N 2.237 122.222 119.950 0.059 0.000 2.084 176 F HA -0.026 4.518 4.527 0.028 0.000 0.296 176 F C 2.892 178.683 175.800 -0.015 0.000 1.111 176 F CA 1.877 59.864 58.000 -0.023 0.000 1.224 176 F CB -0.358 38.571 39.000 -0.120 0.000 0.991 176 F HN 0.152 nan 8.300 nan 0.000 0.471 177 S N -0.361 115.257 115.700 -0.137 0.000 2.402 177 S HA -0.165 4.321 4.470 0.026 0.000 0.229 177 S C 1.917 176.395 174.600 -0.204 0.000 1.021 177 S CA 1.569 59.625 58.200 -0.239 0.000 0.974 177 S CB -0.777 62.261 63.200 -0.270 0.000 0.800 177 S HN 0.478 nan 8.310 nan 0.000 0.484 178 T N 1.840 116.333 114.554 -0.103 0.000 2.674 178 T HA -0.061 4.305 4.350 0.026 0.000 0.265 178 T C 2.117 176.748 174.700 -0.114 0.000 1.039 178 T CA 1.495 63.571 62.100 -0.041 0.000 1.150 178 T CB -0.881 68.078 68.868 0.152 0.000 0.864 178 T HN 0.560 nan 8.240 nan 0.000 0.427 179 G N -0.497 108.216 108.800 -0.146 0.000 2.402 179 G HA2 -0.185 3.790 3.960 0.026 0.000 0.216 179 G HA3 -0.185 3.790 3.960 0.026 0.000 0.216 179 G C 1.405 176.138 174.900 -0.278 0.000 1.162 179 G CA 0.472 45.460 45.100 -0.186 0.000 0.777 179 G HN 0.484 nan 8.290 nan 0.000 0.539 180 Y N 1.766 121.742 120.300 -0.539 0.000 2.114 180 Y HA -0.021 4.545 4.550 0.027 0.000 0.284 180 Y C 2.843 178.541 175.900 -0.336 0.000 1.143 180 Y CA 1.796 59.578 58.100 -0.529 0.000 1.135 180 Y CB -0.477 37.404 38.460 -0.964 0.000 0.980 180 Y HN 0.136 nan 8.280 nan 0.000 0.499 181 G N -1.587 107.088 108.800 -0.209 0.000 2.422 181 G HA2 -0.204 3.772 3.960 0.026 0.000 0.218 181 G HA3 -0.204 3.772 3.960 0.026 0.000 0.218 181 G C 1.835 176.481 174.900 -0.423 0.000 1.140 181 G CA 0.950 45.719 45.100 -0.552 0.000 0.775 181 G HN 0.421 nan 8.290 nan 0.000 0.545 182 S N 0.915 116.452 115.700 -0.273 0.000 2.370 182 S HA -0.061 4.425 4.470 0.026 0.000 0.226 182 S C 2.728 177.318 174.600 -0.018 0.000 1.033 182 S CA 1.313 59.453 58.200 -0.101 0.000 1.011 182 S CB -0.275 62.919 63.200 -0.010 0.000 0.852 182 S HN 0.592 nan 8.310 nan 0.000 0.457 183 A N 1.036 123.722 122.820 -0.224 0.000 1.855 183 A HA 0.022 4.358 4.320 0.026 0.000 0.213 183 A C 2.357 179.787 177.584 -0.257 0.000 1.195 183 A CA 1.507 53.407 52.037 -0.227 0.000 0.610 183 A CB -0.771 17.959 19.000 -0.450 0.000 0.837 183 A HN 0.556 nan 8.150 nan 0.000 0.444 184 V N -2.642 117.053 119.914 -0.365 0.000 3.235 184 V HA 0.182 4.318 4.120 0.026 0.000 0.259 184 V C 1.738 177.699 176.094 -0.221 0.000 1.133 184 V CA 2.237 64.355 62.300 -0.304 0.000 1.128 184 V CB -0.171 31.440 31.823 -0.353 0.000 0.757 184 V HN 0.491 nan 8.190 nan 0.000 0.469 185 K N -0.163 120.080 120.400 -0.261 0.000 2.380 185 K HA 0.323 4.659 4.320 0.026 0.000 0.200 185 K C 1.590 178.085 176.600 -0.175 0.000 1.201 185 K CA 1.190 57.334 56.287 -0.238 0.000 0.916 185 K CB 0.597 32.832 32.500 -0.442 0.000 1.187 185 K HN 0.196 nan 8.250 nan 0.000 0.498 186 V N 0.928 120.744 119.914 -0.164 0.000 2.341 186 V HA 0.093 4.228 4.120 0.026 0.000 0.240 186 V C 2.247 178.327 176.094 -0.024 0.000 1.035 186 V CA 1.769 64.019 62.300 -0.083 0.000 1.033 186 V CB -0.242 31.540 31.823 -0.067 0.000 0.678 186 V HN 0.409 nan 8.190 nan 0.000 0.464 187 A N -1.290 121.534 122.820 0.008 0.000 2.016 187 A HA -0.036 4.300 4.320 0.026 0.000 0.217 187 A C 1.130 178.694 177.584 -0.033 0.000 1.162 187 A CA 0.654 52.711 52.037 0.033 0.000 0.662 187 A CB -0.329 18.691 19.000 0.034 0.000 0.812 187 A HN 0.580 nan 8.150 nan 0.000 0.450 188 K N -0.459 119.863 120.400 -0.130 0.000 3.619 188 K HA -0.108 4.227 4.320 0.026 0.000 0.275 188 K C -0.538 175.849 176.600 -0.356 0.000 0.993 188 K CA 0.296 56.486 56.287 -0.162 0.000 0.787 188 K CB -1.972 30.505 32.500 -0.040 0.000 1.431 188 K HN 0.251 nan 8.250 nan 0.000 0.451 189 V N 1.605 121.158 119.914 -0.601 0.000 2.694 189 V HA -0.037 4.099 4.120 0.026 0.000 0.306 189 V C 1.278 177.147 176.094 -0.374 0.000 1.054 189 V CA 0.823 62.569 62.300 -0.923 0.000 1.161 189 V CB 0.971 32.445 31.823 -0.581 0.000 0.916 189 V HN 0.570 nan 8.190 nan 0.000 0.490 190 T N 2.465 116.922 114.554 -0.162 0.000 2.925 190 T HA 0.500 4.866 4.350 0.026 0.000 0.285 190 T C -0.374 174.356 174.700 0.050 0.000 1.021 190 T CA -0.806 61.317 62.100 0.038 0.000 1.042 190 T CB 1.409 70.383 68.868 0.178 0.000 1.037 190 T HN 0.610 nan 8.240 nan 0.000 0.481 191 Q N 0.569 120.387 119.800 0.031 0.000 2.286 191 Q HA 0.375 4.731 4.340 0.026 0.000 0.290 191 Q C 1.451 177.484 176.000 0.054 0.000 1.049 191 Q CA 1.850 57.673 55.803 0.033 0.000 0.923 191 Q CB -0.442 28.310 28.738 0.023 0.000 1.183 191 Q HN 1.314 nan 8.270 nan 0.000 0.383 192 G N 2.272 111.105 108.800 0.054 0.000 2.199 192 G HA2 -0.305 3.671 3.960 0.026 0.000 0.254 192 G HA3 -0.305 3.671 3.960 0.026 0.000 0.254 192 G C 0.130 175.082 174.900 0.087 0.000 0.982 192 G CA 0.322 45.457 45.100 0.058 0.000 0.632 192 G HN 1.011 nan 8.290 nan 0.000 0.529 193 S N -0.480 115.303 115.700 0.138 0.000 2.634 193 S HA 0.673 5.159 4.470 0.026 0.000 0.261 193 S C 0.126 174.828 174.600 0.169 0.000 1.271 193 S CA 0.531 58.852 58.200 0.201 0.000 0.985 193 S CB 1.693 65.141 63.200 0.414 0.000 0.968 193 S HN 0.556 nan 8.310 nan 0.000 0.568 194 T N 0.986 115.643 114.554 0.172 0.000 2.771 194 T HA 0.553 4.919 4.350 0.026 0.000 0.281 194 T C -0.522 174.301 174.700 0.205 0.000 0.982 194 T CA -0.446 61.737 62.100 0.138 0.000 0.978 194 T CB 0.143 69.062 68.868 0.084 0.000 0.930 194 T HN 0.763 nan 8.240 nan 0.000 0.447 195 C N 2.640 122.061 119.300 0.201 0.000 2.529 195 C HA 0.960 5.436 4.460 0.026 0.000 0.329 195 C C 0.343 175.448 174.990 0.193 0.000 1.194 195 C CA -0.847 58.338 59.018 0.278 0.000 1.779 195 C CB 0.863 28.793 27.740 0.316 0.000 2.322 195 C HN 1.010 nan 8.230 nan 0.000 0.500 196 A N 1.544 124.508 122.820 0.241 0.000 2.356 196 A HA 0.821 5.157 4.320 0.026 0.000 0.310 196 A C -1.257 176.493 177.584 0.277 0.000 1.075 196 A CA -0.309 51.816 52.037 0.147 0.000 0.746 196 A CB 1.010 20.081 19.000 0.119 0.000 1.221 196 A HN 0.748 nan 8.150 nan 0.000 0.443 197 V N 2.495 122.484 119.914 0.125 0.000 2.376 197 V HA 0.384 4.520 4.120 0.026 0.000 0.287 197 V C -1.233 174.911 176.094 0.084 0.000 1.015 197 V CA -0.253 62.170 62.300 0.204 0.000 0.834 197 V CB 0.866 32.727 31.823 0.065 0.000 1.001 197 V HN 0.720 nan 8.190 nan 0.000 0.428 198 F N 3.242 123.272 119.950 0.134 0.000 2.390 198 F HA 0.696 5.246 4.527 0.038 0.000 0.361 198 F C 0.964 176.830 175.800 0.109 0.000 1.124 198 F CA 0.096 58.161 58.000 0.109 0.000 1.149 198 F CB 1.314 40.376 39.000 0.103 0.000 1.160 198 F HN 0.767 nan 8.300 nan 0.000 0.501 199 G N 4.352 113.271 108.800 0.198 0.000 3.448 199 G HA2 -0.108 3.868 3.960 0.026 0.000 0.685 199 G HA3 -0.108 3.868 3.960 0.026 0.000 0.685 199 G C -0.827 174.145 174.900 0.120 0.000 1.151 199 G CA -1.096 44.103 45.100 0.165 0.000 1.023 199 G HN 0.654 nan 8.290 nan 0.000 0.499 200 L N 2.735 124.027 121.223 0.115 0.000 3.108 200 L HA 0.458 4.814 4.340 0.026 0.000 0.251 200 L C 1.555 178.477 176.870 0.086 0.000 1.315 200 L CA 0.048 54.949 54.840 0.101 0.000 1.048 200 L CB 0.211 42.354 42.059 0.140 0.000 1.432 200 L HN 0.725 nan 8.230 nan 0.000 0.543 201 G N -0.574 108.272 108.800 0.076 0.000 2.510 201 G HA2 0.335 4.310 3.960 0.026 0.000 0.280 201 G HA3 0.335 4.310 3.960 0.026 0.000 0.280 201 G C 1.056 175.992 174.900 0.060 0.000 1.386 201 G CA 0.211 45.347 45.100 0.060 0.000 1.047 201 G HN 0.266 nan 8.290 nan 0.000 0.527 202 G N -1.332 107.500 108.800 0.054 0.000 2.440 202 G HA2 -0.160 3.816 3.960 0.026 0.000 0.218 202 G HA3 -0.160 3.816 3.960 0.026 0.000 0.218 202 G C 1.579 176.521 174.900 0.070 0.000 1.154 202 G CA 1.542 46.681 45.100 0.066 0.000 0.767 202 G HN 0.412 nan 8.290 nan 0.000 0.552 203 V N 1.212 121.163 119.914 0.062 0.000 2.407 203 V HA 0.041 4.177 4.120 0.026 0.000 0.245 203 V C 3.112 179.216 176.094 0.016 0.000 1.041 203 V CA 1.716 64.044 62.300 0.047 0.000 1.040 203 V CB -0.892 30.971 31.823 0.066 0.000 0.671 203 V HN 0.423 nan 8.190 nan 0.000 0.455 204 G N 0.031 108.852 108.800 0.035 0.000 2.422 204 G HA2 -0.186 3.789 3.960 0.026 0.000 0.218 204 G HA3 -0.186 3.789 3.960 0.026 0.000 0.218 204 G C 1.566 176.464 174.900 -0.003 0.000 1.146 204 G CA 0.782 45.894 45.100 0.020 0.000 0.769 204 G HN 0.464 nan 8.290 nan 0.000 0.547 205 L N 0.775 122.016 121.223 0.030 0.000 2.217 205 L HA -0.008 4.348 4.340 0.026 0.000 0.211 205 L C 3.023 179.915 176.870 0.036 0.000 1.107 205 L CA 0.789 55.652 54.840 0.038 0.000 0.783 205 L CB -0.182 41.919 42.059 0.069 0.000 0.919 205 L HN 0.159 nan 8.230 nan 0.000 0.442 206 S N -0.508 115.209 115.700 0.029 0.000 2.406 206 S HA -0.105 4.381 4.470 0.026 0.000 0.228 206 S C 2.059 176.594 174.600 -0.108 0.000 1.020 206 S CA 0.749 58.952 58.200 0.004 0.000 0.965 206 S CB -0.050 63.109 63.200 -0.068 0.000 0.798 206 S HN 0.149 nan 8.310 nan 0.000 0.488 207 V N 2.221 122.026 119.914 -0.182 0.000 2.343 207 V HA -0.162 3.973 4.120 0.026 0.000 0.247 207 V C 2.054 177.962 176.094 -0.309 0.000 1.051 207 V CA 1.502 63.582 62.300 -0.366 0.000 1.036 207 V CB -0.601 30.912 31.823 -0.517 0.000 0.654 207 V HN 0.465 nan 8.190 nan 0.000 0.451 208 I N -0.744 119.724 120.570 -0.169 0.000 2.226 208 I HA -0.318 3.868 4.170 0.026 0.000 0.245 208 I C 2.502 178.588 176.117 -0.051 0.000 1.100 208 I CA 1.799 63.038 61.300 -0.101 0.000 1.374 208 I CB -0.286 37.693 38.000 -0.036 0.000 1.057 208 I HN 0.294 nan 8.210 nan 0.000 0.413 209 M N 0.074 119.685 119.600 0.019 0.000 2.159 209 M HA -0.132 4.364 4.480 0.026 0.000 0.263 209 M C 2.326 178.676 176.300 0.083 0.000 1.063 209 M CA 1.975 57.353 55.300 0.130 0.000 1.110 209 M CB -0.774 31.998 32.600 0.286 0.000 1.374 209 M HN 0.362 nan 8.290 nan 0.000 0.411 210 G N -0.593 108.123 108.800 -0.139 0.000 2.394 210 G HA2 -0.168 3.808 3.960 0.026 0.000 0.215 210 G HA3 -0.168 3.808 3.960 0.026 0.000 0.215 210 G C 1.497 176.200 174.900 -0.328 0.000 1.165 210 G CA 0.759 45.545 45.100 -0.523 0.000 0.784 210 G HN 0.456 nan 8.290 nan 0.000 0.535 211 C N 0.131 119.279 119.300 -0.253 0.000 2.429 211 C HA 0.036 4.512 4.460 0.026 0.000 0.277 211 C C 2.718 177.653 174.990 -0.091 0.000 1.262 211 C CA 1.225 60.139 59.018 -0.173 0.000 1.733 211 C CB -0.571 27.092 27.740 -0.129 0.000 2.010 211 C HN 0.545 nan 8.230 nan 0.000 0.483 212 K N 1.076 121.447 120.400 -0.049 0.000 2.057 212 K HA -0.078 4.258 4.320 0.026 0.000 0.206 212 K C 2.129 178.737 176.600 0.014 0.000 1.050 212 K CA 1.431 57.719 56.287 0.002 0.000 0.935 212 K CB -0.292 32.228 32.500 0.034 0.000 0.715 212 K HN 0.389 nan 8.250 nan 0.000 0.439 213 A N 0.814 123.649 122.820 0.025 0.000 2.019 213 A HA -0.059 4.277 4.320 0.026 0.000 0.219 213 A C 2.109 179.688 177.584 -0.008 0.000 1.164 213 A CA 1.714 53.786 52.037 0.057 0.000 0.644 213 A CB -0.517 18.562 19.000 0.132 0.000 0.805 213 A HN 0.452 nan 8.150 nan 0.000 0.449 214 A N -1.990 120.783 122.820 -0.079 0.000 2.238 214 A HA 0.424 4.760 4.320 0.026 0.000 0.208 214 A C 1.653 179.210 177.584 -0.045 0.000 1.177 214 A CA 1.158 53.144 52.037 -0.085 0.000 0.804 214 A CB -0.727 18.176 19.000 -0.161 0.000 0.823 214 A HN 1.851 nan 8.150 nan 0.000 0.482 215 G N -1.885 106.902 108.800 -0.021 0.000 2.134 215 G HA2 0.152 4.128 3.960 0.026 0.000 0.209 215 G HA3 0.152 4.128 3.960 0.026 0.000 0.209 215 G C 0.364 175.270 174.900 0.011 0.000 0.993 215 G CA 0.115 45.216 45.100 0.002 0.000 0.669 215 G HN 1.526 nan 8.290 nan 0.000 0.519 216 A N -0.034 122.789 122.820 0.005 0.000 2.498 216 A HA 0.722 5.058 4.320 0.026 0.000 0.239 216 A C 1.624 179.232 177.584 0.041 0.000 1.068 216 A CA 1.142 53.201 52.037 0.037 0.000 0.766 216 A CB 0.562 19.586 19.000 0.040 0.000 1.003 216 A HN 1.796 nan 8.150 nan 0.000 0.497 217 A N 2.140 124.991 122.820 0.052 0.000 2.081 217 A HA 0.285 4.621 4.320 0.026 0.000 0.214 217 A C 1.197 178.803 177.584 0.037 0.000 1.158 217 A CA 1.118 53.179 52.037 0.041 0.000 0.724 217 A CB 0.002 19.026 19.000 0.041 0.000 0.826 217 A HN 0.829 nan 8.150 nan 0.000 0.463 218 R N -0.732 119.796 120.500 0.047 0.000 2.548 218 R HA 0.646 5.002 4.340 0.026 0.000 0.280 218 R C -2.188 174.137 176.300 0.042 0.000 1.061 218 R CA -0.470 55.651 56.100 0.035 0.000 0.915 218 R CB 1.122 31.443 30.300 0.035 0.000 1.210 218 R HN 0.171 nan 8.270 nan 0.000 0.442 219 I N 6.465 127.046 120.570 0.019 0.000 2.503 219 I HA 0.330 4.516 4.170 0.026 0.000 0.282 219 I C -0.568 175.537 176.117 -0.021 0.000 1.059 219 I CA -0.523 60.786 61.300 0.016 0.000 1.081 219 I CB 1.891 39.894 38.000 0.005 0.000 1.210 219 I HN 0.491 nan 8.210 nan 0.000 0.450 220 I N 5.456 126.009 120.570 -0.028 0.000 2.297 220 I HA 0.375 4.561 4.170 0.026 0.000 0.291 220 I C 0.934 176.973 176.117 -0.131 0.000 1.033 220 I CA -0.253 60.993 61.300 -0.091 0.000 1.253 220 I CB 1.208 39.153 38.000 -0.091 0.000 1.396 220 I HN 0.581 nan 8.210 nan 0.000 0.476 221 G N 5.620 114.314 108.800 -0.177 0.000 2.395 221 G HA2 0.547 4.523 3.960 0.026 0.000 0.283 221 G HA3 0.547 4.523 3.960 0.026 0.000 0.283 221 G C -0.677 174.066 174.900 -0.262 0.000 1.178 221 G CA -0.260 44.733 45.100 -0.178 0.000 0.837 221 G HN 0.364 nan 8.290 nan 0.000 0.518 222 V N 2.730 122.502 119.914 -0.238 0.000 2.483 222 V HA 0.550 4.685 4.120 0.026 0.000 0.297 222 V C -0.900 175.193 176.094 -0.002 0.000 1.027 222 V CA -0.700 61.449 62.300 -0.251 0.000 0.855 222 V CB 1.763 33.168 31.823 -0.697 0.000 0.995 222 V HN 0.820 nan 8.190 nan 0.000 0.424 223 D N 2.522 123.056 120.400 0.223 0.000 2.717 223 D HA 0.365 5.021 4.640 0.026 0.000 0.223 223 D C 0.540 176.985 176.300 0.241 0.000 1.240 223 D CA -0.483 53.671 54.000 0.257 0.000 0.801 223 D CB 2.538 43.527 40.800 0.314 0.000 1.556 223 D HN 0.484 nan 8.370 nan 0.000 0.462 224 I N -0.455 120.198 120.570 0.137 0.000 3.428 224 I HA 0.198 4.384 4.170 0.026 0.000 0.286 224 I C 0.546 176.654 176.117 -0.014 0.000 1.287 224 I CA 0.072 61.423 61.300 0.086 0.000 1.396 224 I CB -0.112 37.935 38.000 0.079 0.000 1.062 224 I HN -0.038 nan 8.210 nan 0.000 0.471 225 N N 3.024 121.684 118.700 -0.067 0.000 2.609 225 N HA 0.113 4.869 4.740 0.026 0.000 0.234 225 N C 0.871 176.135 175.510 -0.411 0.000 1.001 225 N CA -0.492 52.466 53.050 -0.154 0.000 0.926 225 N CB 1.016 39.458 38.487 -0.075 0.000 1.130 225 N HN 0.370 nan 8.380 nan 0.000 0.510 226 K N 1.515 121.571 120.400 -0.572 0.000 2.442 226 K HA -0.039 4.297 4.320 0.026 0.000 0.198 226 K C -0.120 176.046 176.600 -0.723 0.000 1.042 226 K CA 0.775 56.369 56.287 -1.154 0.000 0.958 226 K CB 0.304 32.407 32.500 -0.663 0.000 0.766 226 K HN 0.238 nan 8.250 nan 0.000 0.474 227 D N 1.579 121.773 120.400 -0.343 0.000 2.310 227 D HA -0.061 4.595 4.640 0.026 0.000 0.212 227 D C 1.225 177.471 176.300 -0.090 0.000 0.965 227 D CA 0.726 54.627 54.000 -0.164 0.000 0.879 227 D CB 0.201 40.947 40.800 -0.090 0.000 0.921 227 D HN 0.202 nan 8.370 nan 0.000 0.510 228 K N 0.085 120.426 120.400 -0.100 0.000 2.418 228 K HA 0.011 4.347 4.320 0.026 0.000 0.195 228 K C 1.582 178.313 176.600 0.219 0.000 1.035 228 K CA 0.045 56.369 56.287 0.061 0.000 1.003 228 K CB -0.165 32.392 32.500 0.095 0.000 0.793 228 K HN 0.172 nan 8.250 nan 0.000 0.494 229 F N 1.401 121.363 119.950 0.019 0.000 2.234 229 F HA -0.035 4.507 4.527 0.025 0.000 0.299 229 F C 2.389 178.199 175.800 0.018 0.000 1.087 229 F CA 0.225 58.235 58.000 0.017 0.000 1.340 229 F CB -1.278 37.731 39.000 0.015 0.000 1.031 229 F HN -0.021 nan 8.300 nan 0.000 0.500 230 A N 0.021 122.961 122.820 0.200 0.000 1.858 230 A HA -0.237 4.099 4.320 0.026 0.000 0.216 230 A C 2.299 179.939 177.584 0.094 0.000 1.190 230 A CA 1.937 54.044 52.037 0.117 0.000 0.617 230 A CB -0.730 18.317 19.000 0.079 0.000 0.827 230 A HN 0.272 nan 8.150 nan 0.000 0.443 231 K N -0.442 120.013 120.400 0.093 0.000 2.148 231 K HA 0.044 4.380 4.320 0.026 0.000 0.204 231 K C 2.055 178.702 176.600 0.080 0.000 1.050 231 K CA 1.065 57.398 56.287 0.077 0.000 0.942 231 K CB -0.293 32.251 32.500 0.074 0.000 0.724 231 K HN 0.396 nan 8.250 nan 0.000 0.446 232 A N 1.117 123.996 122.820 0.097 0.000 1.877 232 A HA -0.204 4.131 4.320 0.026 0.000 0.216 232 A C 1.856 179.467 177.584 0.045 0.000 1.186 232 A CA 1.783 53.864 52.037 0.072 0.000 0.620 232 A CB -0.377 18.670 19.000 0.078 0.000 0.822 232 A HN 0.262 nan 8.150 nan 0.000 0.443 233 K N -0.529 119.898 120.400 0.046 0.000 2.097 233 K HA -0.159 4.177 4.320 0.026 0.000 0.206 233 K C 2.088 178.710 176.600 0.038 0.000 1.049 233 K CA 1.407 57.712 56.287 0.030 0.000 0.933 233 K CB -0.107 32.413 32.500 0.032 0.000 0.717 233 K HN 0.702 nan 8.250 nan 0.000 0.442 234 E N 0.834 121.063 120.200 0.048 0.000 2.110 234 E HA -0.156 4.210 4.350 0.026 0.000 0.193 234 E C 1.484 178.116 176.600 0.052 0.000 0.988 234 E CA 1.458 57.886 56.400 0.048 0.000 0.804 234 E CB 0.232 29.962 29.700 0.050 0.000 0.745 234 E HN 0.229 nan 8.360 nan 0.000 0.458 235 V N -3.466 116.483 119.914 0.058 0.000 3.633 235 V HA 0.449 4.585 4.120 0.026 0.000 0.283 235 V C 1.044 177.172 176.094 0.057 0.000 1.305 235 V CA 0.650 62.991 62.300 0.067 0.000 1.153 235 V CB 0.328 32.200 31.823 0.081 0.000 0.950 235 V HN 0.348 nan 8.190 nan 0.000 0.432 236 G N -0.540 108.284 108.800 0.040 0.000 2.738 236 G HA2 0.072 4.047 3.960 0.026 0.000 0.195 236 G HA3 0.072 4.047 3.960 0.026 0.000 0.195 236 G C 0.482 175.389 174.900 0.011 0.000 1.001 236 G CA -0.027 45.090 45.100 0.029 0.000 0.759 236 G HN 1.374 nan 8.290 nan 0.000 0.494 237 A N 1.331 124.152 122.820 0.001 0.000 2.520 237 A HA 0.530 4.866 4.320 0.026 0.000 0.245 237 A C 1.727 179.297 177.584 -0.023 0.000 1.072 237 A CA 1.698 53.722 52.037 -0.022 0.000 0.761 237 A CB 0.213 19.185 19.000 -0.048 0.000 1.004 237 A HN 1.333 nan 8.150 nan 0.000 0.499 238 T N -0.215 114.323 114.554 -0.026 0.000 2.978 238 T HA 0.112 4.477 4.350 0.026 0.000 0.262 238 T C 0.440 175.115 174.700 -0.041 0.000 1.063 238 T CA 1.093 63.181 62.100 -0.021 0.000 1.140 238 T CB -0.287 68.576 68.868 -0.009 0.000 0.886 238 T HN 0.853 nan 8.240 nan 0.000 0.470 239 E N -0.837 119.318 120.200 -0.076 0.000 2.412 239 E HA 0.546 4.912 4.350 0.026 0.000 0.279 239 E C -1.813 174.655 176.600 -0.219 0.000 0.984 239 E CA -1.121 55.209 56.400 -0.116 0.000 0.788 239 E CB 1.296 30.946 29.700 -0.084 0.000 1.277 239 E HN 0.132 nan 8.360 nan 0.000 0.455 240 C N 0.908 119.988 119.300 -0.367 0.000 2.634 240 C HA 0.774 5.250 4.460 0.026 0.000 0.313 240 C C -0.393 174.226 174.990 -0.618 0.000 1.198 240 C CA -0.511 58.080 59.018 -0.711 0.000 1.605 240 C CB 1.310 28.186 27.740 -1.440 0.000 2.196 240 C HN 0.589 nan 8.230 nan 0.000 0.486 241 V N 1.173 120.822 119.914 -0.442 0.000 2.709 241 V HA 0.691 4.827 4.120 0.026 0.000 0.308 241 V C -0.896 175.280 176.094 0.137 0.000 1.062 241 V CA -0.442 61.815 62.300 -0.071 0.000 0.901 241 V CB 1.878 33.676 31.823 -0.042 0.000 1.003 241 V HN 0.828 nan 8.190 nan 0.000 0.425 242 N N 4.302 123.230 118.700 0.379 0.000 2.446 242 N HA 0.542 5.298 4.740 0.026 0.000 0.265 242 N C -1.974 173.742 175.510 0.342 0.000 0.975 242 N CA -2.326 50.962 53.050 0.396 0.000 0.928 242 N CB 2.241 40.942 38.487 0.357 0.000 1.160 242 N HN 0.355 nan 8.380 nan 0.000 0.495 243 P HA -0.176 nan 4.420 nan 0.000 0.217 243 P C 0.807 178.266 177.300 0.265 0.000 1.148 243 P CA 1.457 64.697 63.100 0.233 0.000 0.828 243 P CB 0.266 32.059 31.700 0.155 0.000 0.783 244 Q N -1.182 118.730 119.800 0.187 0.000 2.488 244 Q HA -0.081 4.275 4.340 0.026 0.000 0.211 244 Q C 0.623 176.680 176.000 0.094 0.000 0.967 244 Q CA 0.929 56.808 55.803 0.127 0.000 0.926 244 Q CB -0.656 28.128 28.738 0.076 0.000 0.992 244 Q HN 0.347 nan 8.270 nan 0.000 0.506 245 D N -0.008 120.443 120.400 0.085 0.000 2.355 245 D HA 0.016 4.672 4.640 0.026 0.000 0.218 245 D C -0.328 175.801 176.300 -0.285 0.000 1.004 245 D CA 0.520 54.437 54.000 -0.139 0.000 0.880 245 D CB 0.052 40.685 40.800 -0.280 0.000 0.911 245 D HN 0.230 nan 8.370 nan 0.000 0.528 246 Y N 0.133 120.453 120.300 0.034 0.000 2.420 246 Y HA 0.294 4.861 4.550 0.028 0.000 0.334 246 Y C 1.509 177.424 175.900 0.024 0.000 1.094 246 Y CA -0.723 57.393 58.100 0.027 0.000 1.126 246 Y CB 1.615 40.092 38.460 0.028 0.000 1.217 246 Y HN -0.397 nan 8.280 nan 0.000 0.462 247 K N 1.318 121.819 120.400 0.168 0.000 2.400 247 K HA 0.036 4.372 4.320 0.026 0.000 0.194 247 K C -0.109 176.556 176.600 0.109 0.000 1.033 247 K CA 0.385 56.736 56.287 0.107 0.000 1.021 247 K CB 0.260 32.800 32.500 0.066 0.000 0.808 247 K HN 0.557 nan 8.250 nan 0.000 0.505 248 K N 0.849 121.334 120.400 0.141 0.000 2.350 248 K HA 0.410 4.746 4.320 0.026 0.000 0.241 248 K C -2.913 173.717 176.600 0.049 0.000 0.994 248 K CA -2.250 54.083 56.287 0.076 0.000 0.839 248 K CB 0.998 33.532 32.500 0.058 0.000 1.244 248 K HN -0.333 nan 8.250 nan 0.000 0.443 249 P HA -0.044 nan 4.420 nan 0.000 0.265 249 P C 0.418 177.695 177.300 -0.039 0.000 1.187 249 P CA -0.205 62.898 63.100 0.005 0.000 0.766 249 P CB 0.396 32.096 31.700 0.000 0.000 0.820 250 I N 2.103 122.655 120.570 -0.031 0.000 2.614 250 I HA -0.234 3.952 4.170 0.026 0.000 0.258 250 I C 2.225 178.316 176.117 -0.043 0.000 1.189 250 I CA 1.312 62.556 61.300 -0.092 0.000 1.462 250 I CB -0.560 37.435 38.000 -0.010 0.000 1.092 250 I HN 0.312 nan 8.210 nan 0.000 0.442 251 Q N 0.245 120.047 119.800 0.003 0.000 2.084 251 Q HA -0.234 4.122 4.340 0.026 0.000 0.202 251 Q C 1.746 177.721 176.000 -0.040 0.000 0.978 251 Q CA 1.778 57.579 55.803 -0.004 0.000 0.844 251 Q CB -0.895 27.826 28.738 -0.029 0.000 0.898 251 Q HN 0.590 nan 8.270 nan 0.000 0.426 252 E N 0.822 120.992 120.200 -0.050 0.000 2.072 252 E HA -0.097 4.269 4.350 0.026 0.000 0.191 252 E C 2.327 178.883 176.600 -0.073 0.000 0.985 252 E CA 1.291 57.660 56.400 -0.052 0.000 0.801 252 E CB -0.019 29.658 29.700 -0.037 0.000 0.750 252 E HN 0.160 nan 8.360 nan 0.000 0.452 253 V N 1.669 121.506 119.914 -0.129 0.000 2.287 253 V HA -0.267 3.869 4.120 0.026 0.000 0.248 253 V C 2.360 178.369 176.094 -0.141 0.000 1.053 253 V CA 1.585 63.769 62.300 -0.193 0.000 1.027 253 V CB -0.445 31.087 31.823 -0.484 0.000 0.646 253 V HN 0.242 nan 8.190 nan 0.000 0.447 254 L N -0.592 120.558 121.223 -0.123 0.000 2.156 254 L HA -0.123 4.233 4.340 0.026 0.000 0.208 254 L C 2.586 179.425 176.870 -0.053 0.000 1.095 254 L CA 1.617 56.410 54.840 -0.079 0.000 0.770 254 L CB -0.744 41.292 42.059 -0.038 0.000 0.914 254 L HN 0.339 nan 8.230 nan 0.000 0.439 255 T N -0.889 113.634 114.554 -0.052 0.000 2.821 255 T HA -0.166 4.200 4.350 0.026 0.000 0.267 255 T C 1.718 176.392 174.700 -0.043 0.000 1.046 255 T CA 1.170 63.239 62.100 -0.051 0.000 1.139 255 T CB -0.052 68.782 68.868 -0.058 0.000 0.871 255 T HN 0.348 nan 8.240 nan 0.000 0.454 256 E N 0.865 121.041 120.200 -0.040 0.000 2.031 256 E HA -0.070 4.296 4.350 0.026 0.000 0.193 256 E C 2.212 178.800 176.600 -0.020 0.000 0.994 256 E CA 1.162 57.546 56.400 -0.026 0.000 0.800 256 E CB -0.214 29.475 29.700 -0.018 0.000 0.752 256 E HN 0.462 nan 8.360 nan 0.000 0.447 257 M N 0.360 119.944 119.600 -0.026 0.000 2.202 257 M HA -0.132 4.364 4.480 0.026 0.000 0.262 257 M C 1.968 178.260 176.300 -0.013 0.000 1.063 257 M CA 1.422 56.711 55.300 -0.018 0.000 1.097 257 M CB -0.117 32.465 32.600 -0.029 0.000 1.382 257 M HN 0.052 nan 8.290 nan 0.000 0.413 258 S N -1.268 114.422 115.700 -0.017 0.000 2.572 258 S HA 0.165 4.651 4.470 0.026 0.000 0.228 258 S C 0.317 174.912 174.600 -0.008 0.000 0.963 258 S CA -0.523 57.672 58.200 -0.009 0.000 0.939 258 S CB -0.229 62.964 63.200 -0.012 0.000 0.804 258 S HN 0.469 nan 8.310 nan 0.000 0.480 259 N N 1.506 120.199 118.700 -0.011 0.000 2.714 259 N HA -0.162 4.593 4.740 0.026 0.000 0.253 259 N C 0.731 176.231 175.510 -0.018 0.000 1.024 259 N CA 1.147 54.192 53.050 -0.009 0.000 0.726 259 N CB -1.616 36.872 38.487 0.002 0.000 0.908 259 N HN 1.078 nan 8.380 nan 0.000 0.542 260 G N -2.148 106.631 108.800 -0.035 0.000 2.205 260 G HA2 0.326 4.302 3.960 0.026 0.000 0.180 260 G HA3 0.326 4.302 3.960 0.026 0.000 0.180 260 G C 0.334 175.180 174.900 -0.090 0.000 1.004 260 G CA 0.421 45.487 45.100 -0.058 0.000 0.670 260 G HN 1.511 nan 8.290 nan 0.000 0.496 261 G N -1.836 106.916 108.800 -0.080 0.000 2.453 261 G HA2 0.521 4.497 3.960 0.026 0.000 0.665 261 G HA3 0.521 4.497 3.960 0.026 0.000 0.665 261 G C -0.061 174.786 174.900 -0.088 0.000 1.411 261 G CA 0.192 45.230 45.100 -0.104 0.000 0.889 261 G HN 1.864 nan 8.290 nan 0.000 0.651 262 V N -0.923 118.949 119.914 -0.069 0.000 3.214 262 V HA 0.615 4.751 4.120 0.026 0.000 0.306 262 V C 1.020 177.055 176.094 -0.097 0.000 1.078 262 V CA 0.589 62.869 62.300 -0.034 0.000 1.077 262 V CB 1.523 33.361 31.823 0.025 0.000 1.121 262 V HN 0.713 nan 8.190 nan 0.000 0.468 263 D N 0.315 120.671 120.400 -0.072 0.000 2.137 263 D HA 0.107 4.762 4.640 0.026 0.000 0.202 263 D C -0.091 175.833 176.300 -0.626 0.000 0.970 263 D CA 1.804 55.632 54.000 -0.286 0.000 0.837 263 D CB 0.160 40.831 40.800 -0.214 0.000 0.981 263 D HN 0.549 nan 8.370 nan 0.000 0.475 264 F N 0.279 120.228 119.950 -0.002 0.000 2.539 264 F HA 0.242 4.784 4.527 0.026 0.000 0.318 264 F C 0.110 175.824 175.800 -0.143 0.000 1.135 264 F CA -0.950 56.983 58.000 -0.112 0.000 0.915 264 F CB 2.052 41.019 39.000 -0.056 0.000 1.176 264 F HN -0.307 nan 8.300 nan 0.000 0.440 265 S N 1.708 117.325 115.700 -0.138 0.000 2.600 265 S HA 0.879 5.365 4.470 0.026 0.000 0.300 265 S C -1.334 173.112 174.600 -0.258 0.000 1.087 265 S CA -0.714 57.482 58.200 -0.008 0.000 0.965 265 S CB 1.891 65.143 63.200 0.086 0.000 1.089 265 S HN 0.325 nan 8.310 nan 0.000 0.496 266 F N 0.356 120.440 119.950 0.224 0.000 2.547 266 F HA 0.509 5.053 4.527 0.028 0.000 0.316 266 F C 0.117 176.036 175.800 0.199 0.000 1.121 266 F CA -0.621 57.482 58.000 0.171 0.000 0.911 266 F CB 1.978 41.054 39.000 0.128 0.000 1.179 266 F HN 0.599 nan 8.300 nan 0.000 0.443 267 E N 2.675 123.035 120.200 0.266 0.000 2.134 267 E HA 0.473 4.839 4.350 0.026 0.000 0.278 267 E C -0.968 175.759 176.600 0.212 0.000 0.959 267 E CA -0.209 56.307 56.400 0.194 0.000 0.783 267 E CB 1.768 31.506 29.700 0.063 0.000 1.095 267 E HN 0.505 nan 8.360 nan 0.000 0.399 268 V N 6.663 126.713 119.914 0.225 0.000 2.771 268 V HA 0.229 4.365 4.120 0.026 0.000 0.355 268 V C 0.738 176.929 176.094 0.162 0.000 1.289 268 V CA -0.059 62.346 62.300 0.175 0.000 1.231 268 V CB -0.358 31.558 31.823 0.155 0.000 1.396 268 V HN 0.625 nan 8.190 nan 0.000 0.628 269 I N 0.402 121.068 120.570 0.160 0.000 3.650 269 I HA 0.560 4.745 4.170 0.026 0.000 0.261 269 I C 1.608 177.818 176.117 0.155 0.000 1.154 269 I CA 0.769 62.162 61.300 0.154 0.000 1.418 269 I CB 0.629 38.724 38.000 0.157 0.000 1.539 269 I HN 0.441 nan 8.210 nan 0.000 0.449 270 G N 2.341 111.211 108.800 0.117 0.000 2.237 270 G HA2 -0.127 3.849 3.960 0.026 0.000 0.153 270 G HA3 -0.127 3.849 3.960 0.026 0.000 0.153 270 G C -0.188 174.736 174.900 0.041 0.000 1.039 270 G CA -0.645 44.501 45.100 0.077 0.000 0.719 270 G HN 0.205 nan 8.290 nan 0.000 0.491 271 R N -0.603 119.925 120.500 0.046 0.000 2.670 271 R HA 0.639 4.995 4.340 0.026 0.000 0.289 271 R C 1.553 177.866 176.300 0.021 0.000 0.965 271 R CA -0.958 55.162 56.100 0.033 0.000 0.899 271 R CB 1.271 31.602 30.300 0.051 0.000 1.173 271 R HN 0.092 nan 8.270 nan 0.000 0.456 272 L N 1.729 122.961 121.223 0.015 0.000 2.093 272 L HA -0.215 4.141 4.340 0.026 0.000 0.208 272 L C 1.879 178.762 176.870 0.022 0.000 1.085 272 L CA 1.305 56.158 54.840 0.021 0.000 0.755 272 L CB -0.387 41.681 42.059 0.015 0.000 0.904 272 L HN 0.766 nan 8.230 nan 0.000 0.435 273 D N -0.486 119.922 120.400 0.013 0.000 2.117 273 D HA -0.189 4.467 4.640 0.026 0.000 0.198 273 D C 1.871 178.152 176.300 -0.031 0.000 0.982 273 D CA 2.038 56.039 54.000 0.000 0.000 0.828 273 D CB -0.766 40.041 40.800 0.012 0.000 0.967 273 D HN 0.357 nan 8.370 nan 0.000 0.464 274 T N -1.468 113.064 114.554 -0.037 0.000 2.995 274 T HA 0.017 4.383 4.350 0.026 0.000 0.269 274 T C 2.261 176.830 174.700 -0.218 0.000 1.091 274 T CA 0.615 62.630 62.100 -0.141 0.000 1.128 274 T CB -0.346 68.489 68.868 -0.054 0.000 0.891 274 T HN 0.070 nan 8.240 nan 0.000 0.492 275 M N 0.935 120.498 119.600 -0.061 0.000 2.099 275 M HA -0.030 4.466 4.480 0.026 0.000 0.262 275 M C 2.419 178.736 176.300 0.028 0.000 1.067 275 M CA 1.273 56.597 55.300 0.039 0.000 1.124 275 M CB -0.492 32.199 32.600 0.150 0.000 1.353 275 M HN 0.137 nan 8.290 nan 0.000 0.410 276 V N -0.385 119.525 119.914 -0.006 0.000 2.427 276 V HA -0.200 3.936 4.120 0.026 0.000 0.248 276 V C 2.252 178.221 176.094 -0.208 0.000 1.051 276 V CA 2.019 64.251 62.300 -0.113 0.000 1.048 276 V CB -1.074 30.709 31.823 -0.066 0.000 0.666 276 V HN 0.492 nan 8.190 nan 0.000 0.456 277 T N 0.599 115.028 114.554 -0.209 0.000 2.777 277 T HA -0.117 4.249 4.350 0.026 0.000 0.266 277 T C 2.100 176.586 174.700 -0.358 0.000 1.040 277 T CA 1.576 63.536 62.100 -0.233 0.000 1.141 277 T CB -0.373 68.385 68.868 -0.184 0.000 0.868 277 T HN 0.561 nan 8.240 nan 0.000 0.444 278 A N 1.223 123.683 122.820 -0.600 0.000 1.933 278 A HA 0.002 4.338 4.320 0.026 0.000 0.218 278 A C 2.229 179.630 177.584 -0.304 0.000 1.175 278 A CA 1.217 52.900 52.037 -0.590 0.000 0.628 278 A CB -0.744 17.909 19.000 -0.577 0.000 0.814 278 A HN 0.414 nan 8.150 nan 0.000 0.444 279 L N 0.014 121.018 121.223 -0.365 0.000 2.056 279 L HA -0.082 4.274 4.340 0.026 0.000 0.207 279 L C 2.409 179.055 176.870 -0.372 0.000 1.078 279 L CA 2.615 57.156 54.840 -0.500 0.000 0.749 279 L CB -0.555 40.926 42.059 -0.962 0.000 0.901 279 L HN 0.268 nan 8.230 nan 0.000 0.433 280 S N -1.089 114.429 115.700 -0.303 0.000 2.423 280 S HA -0.170 4.316 4.470 0.026 0.000 0.231 280 S C 1.962 176.463 174.600 -0.165 0.000 1.014 280 S CA 1.101 59.166 58.200 -0.224 0.000 0.965 280 S CB -0.911 62.183 63.200 -0.176 0.000 0.785 280 S HN 0.812 nan 8.310 nan 0.000 0.495 281 C N 1.353 120.578 119.300 -0.124 0.000 2.626 281 C HA 0.412 4.888 4.460 0.026 0.000 0.266 281 C C 1.438 176.374 174.990 -0.089 0.000 1.317 281 C CA -1.503 57.477 59.018 -0.064 0.000 1.716 281 C CB -2.384 25.384 27.740 0.047 0.000 1.819 281 C HN 0.662 nan 8.230 nan 0.000 0.578 282 C N 0.531 119.744 119.300 -0.146 0.000 2.398 282 C HA 0.463 4.939 4.460 0.026 0.000 0.364 282 C C 0.516 175.360 174.990 -0.245 0.000 1.219 282 C CA -0.581 58.330 59.018 -0.179 0.000 2.312 282 C CB 0.348 27.970 27.740 -0.198 0.000 2.428 282 C HN 0.652 nan 8.230 nan 0.000 0.564 283 Q N 1.702 121.309 119.800 -0.321 0.000 2.315 283 Q HA 0.001 4.357 4.340 0.026 0.000 0.289 283 Q C 1.395 177.127 176.000 -0.447 0.000 1.044 283 Q CA 0.995 56.534 55.803 -0.440 0.000 0.920 283 Q CB 0.778 29.075 28.738 -0.734 0.000 1.214 283 Q HN 1.027 nan 8.270 nan 0.000 0.392 284 E N 2.945 122.940 120.200 -0.343 0.000 2.204 284 E HA -0.132 4.234 4.350 0.026 0.000 0.194 284 E C 0.980 177.436 176.600 -0.240 0.000 0.989 284 E CA 1.143 57.390 56.400 -0.255 0.000 0.824 284 E CB 0.010 29.601 29.700 -0.182 0.000 0.756 284 E HN 0.568 nan 8.360 nan 0.000 0.477 285 A N 0.408 123.046 122.820 -0.303 0.000 2.095 285 A HA 0.048 4.384 4.320 0.026 0.000 0.212 285 A C 0.938 178.473 177.584 -0.082 0.000 1.162 285 A CA 0.649 52.592 52.037 -0.157 0.000 0.753 285 A CB -0.245 18.733 19.000 -0.037 0.000 0.840 285 A HN 0.573 nan 8.150 nan 0.000 0.468 286 Y N -3.891 116.343 120.300 -0.110 0.000 2.957 286 Y HA 0.498 5.065 4.550 0.029 0.000 0.274 286 Y C 0.546 176.328 175.900 -0.196 0.000 1.065 286 Y CA -1.160 56.863 58.100 -0.128 0.000 1.273 286 Y CB -0.753 37.640 38.460 -0.113 0.000 1.358 286 Y HN 0.078 nan 8.280 nan 0.000 0.585 287 G N 1.202 109.805 108.800 -0.327 0.000 2.539 287 G HA2 0.495 4.471 3.960 0.026 0.000 0.258 287 G HA3 0.495 4.471 3.960 0.026 0.000 0.258 287 G C -1.038 173.715 174.900 -0.245 0.000 1.202 287 G CA -0.321 44.587 45.100 -0.320 0.000 0.851 287 G HN 0.104 nan 8.290 nan 0.000 0.556 288 V N 0.316 120.059 119.914 -0.285 0.000 2.540 288 V HA 0.616 4.752 4.120 0.026 0.000 0.302 288 V C 0.010 176.023 176.094 -0.134 0.000 1.035 288 V CA -0.717 61.499 62.300 -0.139 0.000 0.873 288 V CB 1.737 33.548 31.823 -0.020 0.000 0.992 288 V HN 0.784 nan 8.190 nan 0.000 0.428 289 S N 3.465 119.119 115.700 -0.077 0.000 2.502 289 S HA 0.784 5.269 4.470 0.026 0.000 0.304 289 S C -1.055 173.585 174.600 0.068 0.000 1.097 289 S CA -0.439 57.717 58.200 -0.073 0.000 1.045 289 S CB 1.631 64.768 63.200 -0.105 0.000 1.019 289 S HN 0.479 nan 8.310 nan 0.000 0.481 290 V N 6.314 126.182 119.914 -0.076 0.000 2.409 290 V HA 0.484 4.619 4.120 0.026 0.000 0.291 290 V C -0.290 175.852 176.094 0.079 0.000 1.020 290 V CA -0.648 61.648 62.300 -0.006 0.000 0.848 290 V CB 1.424 33.215 31.823 -0.053 0.000 0.990 290 V HN 0.834 nan 8.190 nan 0.000 0.430 291 I N 4.976 125.576 120.570 0.049 0.000 2.352 291 I HA 0.220 4.406 4.170 0.026 0.000 0.290 291 I C 0.784 176.926 176.117 0.042 0.000 1.036 291 I CA 0.098 61.420 61.300 0.037 0.000 1.336 291 I CB 1.497 39.449 38.000 -0.080 0.000 1.407 291 I HN 0.402 nan 8.210 nan 0.000 0.497 292 V N 5.166 125.136 119.914 0.094 0.000 3.151 292 V HA 0.158 4.293 4.120 0.026 0.000 0.241 292 V C 1.336 177.479 176.094 0.081 0.000 1.173 292 V CA 0.296 62.651 62.300 0.092 0.000 1.154 292 V CB 0.110 32.010 31.823 0.129 0.000 0.898 292 V HN 0.861 nan 8.190 nan 0.000 0.473 293 G N 0.744 109.599 108.800 0.091 0.000 2.491 293 G HA2 0.344 4.320 3.960 0.026 0.000 0.238 293 G HA3 0.344 4.320 3.960 0.026 0.000 0.238 293 G C -0.431 174.507 174.900 0.063 0.000 1.277 293 G CA 0.028 45.189 45.100 0.101 0.000 0.851 293 G HN 0.103 nan 8.290 nan 0.000 0.573 294 V N 5.421 125.386 119.914 0.085 0.000 2.406 294 V HA 0.247 4.383 4.120 0.026 0.000 0.272 294 V C -1.306 174.734 176.094 -0.089 0.000 1.043 294 V CA -1.135 61.168 62.300 0.005 0.000 0.915 294 V CB 1.279 33.133 31.823 0.052 0.000 0.988 294 V HN 0.704 nan 8.190 nan 0.000 0.466 295 P HA 0.304 nan 4.420 nan 0.000 0.276 295 P C -2.694 174.526 177.300 -0.132 0.000 1.244 295 P CA -1.870 61.174 63.100 -0.093 0.000 0.801 295 P CB 0.364 32.021 31.700 -0.071 0.000 1.006 296 P HA 0.032 nan 4.420 nan 0.000 0.267 296 P C -0.157 177.101 177.300 -0.069 0.000 1.205 296 P CA 0.313 63.350 63.100 -0.104 0.000 0.765 296 P CB 0.097 31.756 31.700 -0.069 0.000 0.828 297 D N 2.451 122.816 120.400 -0.059 0.000 2.571 297 D HA -0.043 4.613 4.640 0.026 0.000 0.231 297 D C 0.293 176.577 176.300 -0.027 0.000 1.133 297 D CA 1.002 54.980 54.000 -0.036 0.000 0.862 297 D CB 0.019 40.806 40.800 -0.022 0.000 1.179 297 D HN 0.319 nan 8.370 nan 0.000 0.474 298 S N 0.306 115.991 115.700 -0.024 0.000 3.380 298 S HA -0.254 4.232 4.470 0.026 0.000 0.300 298 S C -0.109 174.480 174.600 -0.019 0.000 1.255 298 S CA 0.654 58.843 58.200 -0.019 0.000 0.963 298 S CB -1.410 61.783 63.200 -0.012 0.000 1.106 298 S HN 0.718 nan 8.310 nan 0.000 0.629 299 Q N 0.520 120.305 119.800 -0.024 0.000 2.274 299 Q HA 0.448 4.804 4.340 0.026 0.000 0.260 299 Q C -0.085 175.903 176.000 -0.020 0.000 0.974 299 Q CA -0.452 55.339 55.803 -0.019 0.000 0.876 299 Q CB 1.022 29.748 28.738 -0.019 0.000 1.297 299 Q HN 0.404 nan 8.270 nan 0.000 0.446 300 N N 1.606 120.299 118.700 -0.012 0.000 2.430 300 N HA 0.326 5.082 4.740 0.026 0.000 0.292 300 N C -0.862 174.649 175.510 0.002 0.000 1.051 300 N CA -0.488 52.556 53.050 -0.009 0.000 0.917 300 N CB 0.992 39.476 38.487 -0.005 0.000 1.164 300 N HN 0.285 nan 8.380 nan 0.000 0.484 301 L N -0.307 120.923 121.223 0.012 0.000 2.448 301 L HA 0.668 5.024 4.340 0.026 0.000 0.258 301 L C 0.254 177.150 176.870 0.043 0.000 1.104 301 L CA -0.418 54.444 54.840 0.036 0.000 0.800 301 L CB 0.903 43.005 42.059 0.072 0.000 1.241 301 L HN 0.250 nan 8.230 nan 0.000 0.472 302 S N 0.703 116.429 115.700 0.044 0.000 2.532 302 S HA 0.906 5.391 4.470 0.026 0.000 0.299 302 S C -0.675 173.946 174.600 0.036 0.000 1.105 302 S CA -0.616 57.604 58.200 0.034 0.000 1.018 302 S CB 0.720 63.930 63.200 0.016 0.000 1.021 302 S HN 0.800 nan 8.310 nan 0.000 0.483 303 M N 2.999 122.620 119.600 0.035 0.000 2.644 303 M HA 0.526 5.022 4.480 0.026 0.000 0.273 303 M C -1.005 175.289 176.300 -0.010 0.000 1.253 303 M CA -0.676 54.625 55.300 0.002 0.000 0.852 303 M CB 1.094 33.700 32.600 0.009 0.000 1.708 303 M HN 0.436 nan 8.290 nan 0.000 0.471 304 N N 1.795 120.469 118.700 -0.043 0.000 2.426 304 N HA 0.426 5.182 4.740 0.026 0.000 0.257 304 N C -1.877 173.604 175.510 -0.049 0.000 1.002 304 N CA -1.873 51.153 53.050 -0.040 0.000 0.942 304 N CB 1.395 39.852 38.487 -0.051 0.000 1.112 304 N HN 0.549 nan 8.380 nan 0.000 0.499 305 P HA -0.148 nan 4.420 nan 0.000 0.228 305 P C 1.213 178.489 177.300 -0.041 0.000 1.151 305 P CA 0.703 63.791 63.100 -0.020 0.000 0.770 305 P CB 0.186 31.886 31.700 0.001 0.000 0.786 306 M N -0.669 118.902 119.600 -0.049 0.000 2.460 306 M HA -0.027 4.469 4.480 0.026 0.000 0.263 306 M C 1.984 178.234 176.300 -0.083 0.000 1.071 306 M CA 0.895 56.162 55.300 -0.056 0.000 1.096 306 M CB -1.134 31.435 32.600 -0.052 0.000 1.408 306 M HN 0.014 nan 8.290 nan 0.000 0.463 307 L N -0.908 120.248 121.223 -0.112 0.000 2.191 307 L HA -0.218 4.138 4.340 0.026 0.000 0.212 307 L C 2.095 178.870 176.870 -0.159 0.000 1.103 307 L CA 0.909 55.652 54.840 -0.162 0.000 0.769 307 L CB -0.524 41.394 42.059 -0.235 0.000 0.908 307 L HN 0.284 nan 8.230 nan 0.000 0.438 308 L N -1.339 119.815 121.223 -0.114 0.000 2.202 308 L HA -0.084 4.272 4.340 0.026 0.000 0.205 308 L C 2.390 179.227 176.870 -0.055 0.000 1.083 308 L CA 0.288 55.081 54.840 -0.078 0.000 0.790 308 L CB -0.214 41.832 42.059 -0.022 0.000 0.942 308 L HN 0.210 nan 8.230 nan 0.000 0.452 309 L N 0.301 121.496 121.223 -0.047 0.000 2.127 309 L HA -0.213 4.143 4.340 0.026 0.000 0.211 309 L C 2.722 179.568 176.870 -0.040 0.000 1.089 309 L CA 1.935 56.755 54.840 -0.034 0.000 0.757 309 L CB -0.275 41.766 42.059 -0.031 0.000 0.899 309 L HN 0.454 nan 8.230 nan 0.000 0.434 310 S N -1.481 114.184 115.700 -0.058 0.000 2.474 310 S HA 0.006 4.492 4.470 0.026 0.000 0.235 310 S C 1.391 175.956 174.600 -0.058 0.000 0.997 310 S CA 0.784 58.947 58.200 -0.061 0.000 0.949 310 S CB 0.398 63.549 63.200 -0.082 0.000 0.766 310 S HN 0.574 nan 8.310 nan 0.000 0.517 311 G N 0.315 109.079 108.800 -0.060 0.000 2.559 311 G HA2 -0.076 3.900 3.960 0.026 0.000 0.202 311 G HA3 -0.076 3.900 3.960 0.026 0.000 0.202 311 G C 0.074 174.936 174.900 -0.063 0.000 0.992 311 G CA -0.690 44.383 45.100 -0.044 0.000 0.764 311 G HN 0.428 nan 8.290 nan 0.000 0.525 312 R N 0.392 120.832 120.500 -0.099 0.000 2.707 312 R HA 0.576 4.932 4.340 0.026 0.000 0.270 312 R C -0.406 175.857 176.300 -0.063 0.000 1.083 312 R CA 0.524 56.551 56.100 -0.122 0.000 1.182 312 R CB 0.503 30.689 30.300 -0.190 0.000 1.084 312 R HN 0.117 nan 8.270 nan 0.000 0.528 313 T N 0.908 115.434 114.554 -0.046 0.000 2.848 313 T HA 0.251 4.617 4.350 0.026 0.000 0.285 313 T C -1.551 173.208 174.700 0.099 0.000 0.995 313 T CA -0.521 61.597 62.100 0.030 0.000 0.970 313 T CB 0.989 69.874 68.868 0.029 0.000 0.976 313 T HN 0.385 nan 8.240 nan 0.000 0.441 314 W N 4.187 125.447 121.300 -0.066 0.000 2.600 314 W HA 0.629 5.276 4.660 -0.023 0.000 0.325 314 W C -0.816 175.666 176.519 -0.063 0.000 1.034 314 W CA -1.543 55.757 57.345 -0.074 0.000 1.226 314 W CB 0.899 30.315 29.460 -0.073 0.000 1.379 314 W HN 0.579 nan 8.180 nan 0.000 0.466 315 K N 2.949 123.409 120.400 0.099 0.000 2.509 315 K HA 0.871 5.207 4.320 0.026 0.000 0.266 315 K C -0.174 176.354 176.600 -0.120 0.000 0.987 315 K CA -1.098 55.161 56.287 -0.046 0.000 0.868 315 K CB 2.385 34.880 32.500 -0.008 0.000 1.421 315 K HN 0.492 nan 8.250 nan 0.000 0.444 316 G N -0.294 108.417 108.800 -0.148 0.000 2.730 316 G HA2 0.858 4.834 3.960 0.026 0.000 0.289 316 G HA3 0.858 4.834 3.960 0.026 0.000 0.289 316 G C -1.672 173.162 174.900 -0.109 0.000 1.341 316 G CA -0.796 44.223 45.100 -0.136 0.000 0.932 316 G HN 0.640 nan 8.290 nan 0.000 0.481 317 A N -0.441 122.324 122.820 -0.092 0.000 2.605 317 A HA 0.642 4.978 4.320 0.026 0.000 0.294 317 A C -1.518 176.031 177.584 -0.058 0.000 1.062 317 A CA -0.528 51.455 52.037 -0.090 0.000 0.682 317 A CB 1.257 20.219 19.000 -0.064 0.000 1.278 317 A HN 0.612 nan 8.150 nan 0.000 0.410 318 I N 1.384 121.924 120.570 -0.050 0.000 2.392 318 I HA 0.412 4.598 4.170 0.026 0.000 0.295 318 I C 0.626 176.890 176.117 0.245 0.000 0.985 318 I CA -0.093 61.262 61.300 0.091 0.000 1.221 318 I CB 0.805 38.833 38.000 0.047 0.000 1.366 318 I HN 0.958 nan 8.210 nan 0.000 0.467 319 F N 5.719 125.780 119.950 0.184 0.000 3.090 319 F HA -0.261 4.281 4.527 0.025 0.000 0.282 319 F C 1.237 177.105 175.800 0.114 0.000 0.923 319 F CA 0.959 59.066 58.000 0.177 0.000 0.977 319 F CB -1.243 37.743 39.000 -0.023 0.000 0.954 319 F HN 0.884 nan 8.300 nan 0.000 0.695 320 G N -0.094 108.665 108.800 -0.068 0.000 2.187 320 G HA2 0.083 4.059 3.960 0.026 0.000 0.261 320 G HA3 0.083 4.059 3.960 0.026 0.000 0.261 320 G C 2.240 176.866 174.900 -0.456 0.000 1.000 320 G CA 1.160 46.085 45.100 -0.292 0.000 0.718 320 G HN 2.339 nan 8.290 nan 0.000 0.519 321 G N -2.110 106.555 108.800 -0.225 0.000 2.184 321 G HA2 -0.214 3.762 3.960 0.026 0.000 0.264 321 G HA3 -0.214 3.762 3.960 0.026 0.000 0.264 321 G C 0.332 175.134 174.900 -0.164 0.000 0.975 321 G CA 0.541 45.527 45.100 -0.190 0.000 0.642 321 G HN 1.182 nan 8.290 nan 0.000 0.536 322 F N 1.587 121.508 119.950 -0.047 0.000 2.456 322 F HA 0.427 4.971 4.527 0.028 0.000 0.358 322 F C 1.296 177.173 175.800 0.128 0.000 1.095 322 F CA -0.517 57.480 58.000 -0.006 0.000 1.216 322 F CB 0.837 39.751 39.000 -0.143 0.000 1.125 322 F HN -0.088 nan 8.300 nan 0.000 0.549 323 K N 2.270 122.857 120.400 0.312 0.000 2.402 323 K HA 0.039 4.375 4.320 0.026 0.000 0.285 323 K C 1.183 177.929 176.600 0.243 0.000 1.054 323 K CA 0.215 56.634 56.287 0.220 0.000 1.001 323 K CB 0.564 33.156 32.500 0.152 0.000 0.946 323 K HN 0.808 nan 8.250 nan 0.000 0.473 324 S N 3.417 119.249 115.700 0.219 0.000 2.356 324 S HA -0.224 4.262 4.470 0.026 0.000 0.223 324 S C 1.897 176.561 174.600 0.108 0.000 1.032 324 S CA 0.995 59.322 58.200 0.213 0.000 1.005 324 S CB -0.066 63.085 63.200 -0.081 0.000 0.867 324 S HN 0.631 nan 8.310 nan 0.000 0.449 325 K N 0.994 121.421 120.400 0.045 0.000 2.155 325 K HA -0.060 4.276 4.320 0.026 0.000 0.203 325 K C 1.383 178.007 176.600 0.040 0.000 1.052 325 K CA 1.413 57.715 56.287 0.025 0.000 0.948 325 K CB -0.139 32.364 32.500 0.005 0.000 0.728 325 K HN 0.301 nan 8.250 nan 0.000 0.448 326 D N -0.403 120.030 120.400 0.056 0.000 2.149 326 D HA -0.065 4.591 4.640 0.026 0.000 0.201 326 D C 1.709 178.035 176.300 0.044 0.000 0.972 326 D CA 1.086 55.117 54.000 0.052 0.000 0.835 326 D CB 0.061 40.901 40.800 0.067 0.000 0.966 326 D HN 0.080 nan 8.370 nan 0.000 0.476 327 S N -0.293 115.436 115.700 0.048 0.000 2.421 327 S HA 0.003 4.489 4.470 0.026 0.000 0.224 327 S C 2.259 176.811 174.600 -0.080 0.000 1.035 327 S CA -0.045 58.124 58.200 -0.052 0.000 0.953 327 S CB 0.185 63.277 63.200 -0.180 0.000 0.810 327 S HN 0.028 nan 8.310 nan 0.000 0.497 328 V N 3.121 123.046 119.914 0.018 0.000 2.332 328 V HA -0.098 4.038 4.120 0.026 0.000 0.248 328 V C -0.893 175.220 176.094 0.032 0.000 1.055 328 V CA 1.790 64.119 62.300 0.047 0.000 1.038 328 V CB -1.447 30.441 31.823 0.108 0.000 0.651 328 V HN 0.321 nan 8.190 nan 0.000 0.450 329 P HA -0.149 nan 4.420 nan 0.000 0.217 329 P C 1.642 178.960 177.300 0.029 0.000 1.150 329 P CA 1.335 64.451 63.100 0.028 0.000 0.832 329 P CB 0.046 31.760 31.700 0.023 0.000 0.787 330 K N -0.553 119.858 120.400 0.018 0.000 2.103 330 K HA 0.003 4.339 4.320 0.026 0.000 0.204 330 K C 1.917 178.544 176.600 0.046 0.000 1.052 330 K CA 0.891 57.192 56.287 0.023 0.000 0.945 330 K CB -0.675 31.832 32.500 0.011 0.000 0.722 330 K HN 0.021 nan 8.250 nan 0.000 0.443 331 L N -0.184 121.062 121.223 0.038 0.000 2.156 331 L HA -0.124 4.232 4.340 0.026 0.000 0.208 331 L C 2.031 179.033 176.870 0.219 0.000 1.095 331 L CA 0.484 55.414 54.840 0.151 0.000 0.770 331 L CB -0.152 41.940 42.059 0.054 0.000 0.914 331 L HN 0.008 nan 8.230 nan 0.000 0.439 332 V N -0.059 119.932 119.914 0.127 0.000 2.358 332 V HA -0.255 3.881 4.120 0.026 0.000 0.246 332 V C 2.728 178.876 176.094 0.090 0.000 1.047 332 V CA 1.732 64.105 62.300 0.123 0.000 1.035 332 V CB -0.725 31.146 31.823 0.079 0.000 0.658 332 V HN 0.469 nan 8.190 nan 0.000 0.452 333 A N -0.058 122.790 122.820 0.046 0.000 1.902 333 A HA -0.258 4.077 4.320 0.026 0.000 0.217 333 A C 1.963 179.521 177.584 -0.043 0.000 1.181 333 A CA 2.110 54.149 52.037 0.003 0.000 0.623 333 A CB -0.623 18.382 19.000 0.008 0.000 0.818 333 A HN 0.533 nan 8.150 nan 0.000 0.443 334 D N -1.312 119.073 120.400 -0.025 0.000 2.178 334 D HA -0.094 4.562 4.640 0.026 0.000 0.202 334 D C 1.524 177.589 176.300 -0.392 0.000 0.974 334 D CA 0.963 54.900 54.000 -0.104 0.000 0.841 334 D CB -0.379 40.462 40.800 0.068 0.000 0.953 334 D HN 0.475 nan 8.370 nan 0.000 0.478 335 F N 1.237 120.814 119.950 -0.622 0.000 2.146 335 F HA -0.153 4.390 4.527 0.027 0.000 0.298 335 F C 2.062 177.587 175.800 -0.459 0.000 1.096 335 F CA 1.130 58.600 58.000 -0.883 0.000 1.275 335 F CB -0.182 38.481 39.000 -0.562 0.000 1.008 335 F HN -0.182 nan 8.300 nan 0.000 0.480 336 M N 0.396 119.765 119.600 -0.385 0.000 2.213 336 M HA -0.076 4.420 4.480 0.026 0.000 0.263 336 M C 2.154 178.242 176.300 -0.354 0.000 1.062 336 M CA 1.464 56.539 55.300 -0.374 0.000 1.105 336 M CB -1.902 30.608 32.600 -0.150 0.000 1.385 336 M HN 0.315 nan 8.290 nan 0.000 0.417 337 A N -0.041 122.603 122.820 -0.294 0.000 2.276 337 A HA 0.049 4.385 4.320 0.026 0.000 0.212 337 A C 0.922 178.350 177.584 -0.259 0.000 1.230 337 A CA 0.117 52.020 52.037 -0.223 0.000 0.844 337 A CB -0.583 18.329 19.000 -0.145 0.000 0.860 337 A HN 0.567 nan 8.150 nan 0.000 0.486 338 K N -1.297 118.862 120.400 -0.402 0.000 3.088 338 K HA -0.220 4.116 4.320 0.026 0.000 0.273 338 K C 0.615 177.053 176.600 -0.270 0.000 1.111 338 K CA 1.295 57.358 56.287 -0.375 0.000 0.803 338 K CB -1.249 31.104 32.500 -0.245 0.000 1.226 338 K HN 0.637 nan 8.250 nan 0.000 0.485 339 K N -0.010 120.204 120.400 -0.309 0.000 2.366 339 K HA -0.022 4.314 4.320 0.026 0.000 0.198 339 K C 0.373 176.980 176.600 0.012 0.000 1.044 339 K CA 1.017 57.231 56.287 -0.121 0.000 0.973 339 K CB -0.013 32.462 32.500 -0.041 0.000 0.767 339 K HN 0.334 nan 8.250 nan 0.000 0.475 340 F N -2.242 117.694 119.950 -0.024 0.000 2.678 340 F HA 0.602 5.146 4.527 0.028 0.000 0.308 340 F C -1.398 174.401 175.800 -0.003 0.000 1.118 340 F CA -2.031 55.962 58.000 -0.012 0.000 0.959 340 F CB 0.717 39.666 39.000 -0.085 0.000 1.305 340 F HN -0.301 nan 8.300 nan 0.000 0.443 341 A N 2.311 125.289 122.820 0.264 0.000 2.306 341 A HA 0.748 5.084 4.320 0.026 0.000 0.314 341 A C -0.093 177.607 177.584 0.194 0.000 1.164 341 A CA -0.665 51.495 52.037 0.206 0.000 0.822 341 A CB 0.853 19.932 19.000 0.131 0.000 1.130 341 A HN 1.009 nan 8.150 nan 0.000 0.496 342 L N 0.527 121.851 121.223 0.169 0.000 2.515 342 L HA 0.067 4.423 4.340 0.026 0.000 0.223 342 L C 1.232 178.119 176.870 0.030 0.000 1.079 342 L CA 0.149 54.981 54.840 -0.013 0.000 0.857 342 L CB -0.127 41.791 42.059 -0.235 0.000 1.050 342 L HN 0.691 nan 8.230 nan 0.000 0.476 343 D N 1.117 121.560 120.400 0.072 0.000 2.133 343 D HA -0.156 4.500 4.640 0.026 0.000 0.195 343 D C -0.553 175.776 176.300 0.048 0.000 0.997 343 D CA 1.462 55.494 54.000 0.054 0.000 0.840 343 D CB -1.161 39.674 40.800 0.059 0.000 0.947 343 D HN 0.250 nan 8.370 nan 0.000 0.452 344 P HA -0.099 nan 4.420 nan 0.000 0.220 344 P C 1.519 178.855 177.300 0.060 0.000 1.144 344 P CA 0.798 63.933 63.100 0.059 0.000 0.800 344 P CB -0.067 31.677 31.700 0.073 0.000 0.772 345 L N -2.201 119.060 121.223 0.064 0.000 2.375 345 L HA 0.086 4.442 4.340 0.026 0.000 0.215 345 L C 1.068 177.972 176.870 0.055 0.000 1.108 345 L CA 0.090 54.970 54.840 0.068 0.000 0.830 345 L CB -0.316 41.793 42.059 0.082 0.000 0.959 345 L HN -0.099 nan 8.230 nan 0.000 0.457 346 I N 0.651 121.246 120.570 0.042 0.000 2.301 346 I HA 0.010 4.196 4.170 0.026 0.000 0.292 346 I C 1.282 177.420 176.117 0.035 0.000 1.046 346 I CA 0.028 61.350 61.300 0.038 0.000 1.282 346 I CB 1.395 39.409 38.000 0.022 0.000 1.409 346 I HN 0.080 nan 8.210 nan 0.000 0.484 347 T N 0.524 115.120 114.554 0.071 0.000 2.990 347 T HA 0.233 4.598 4.350 0.026 0.000 0.250 347 T C 0.280 174.895 174.700 -0.141 0.000 1.041 347 T CA 0.163 62.273 62.100 0.017 0.000 1.010 347 T CB 0.018 68.974 68.868 0.147 0.000 1.003 347 T HN 0.503 nan 8.240 nan 0.000 0.499 348 H N -0.418 118.643 119.070 -0.015 0.000 2.954 348 H HA 0.703 5.275 4.556 0.027 0.000 0.361 348 H C -1.582 173.732 175.328 -0.023 0.000 1.122 348 H CA -0.760 55.276 56.048 -0.021 0.000 1.217 348 H CB 2.167 31.911 29.762 -0.030 0.000 1.776 348 H HN 0.041 nan 8.280 nan 0.000 0.533 349 V N 4.444 124.400 119.914 0.071 0.000 2.483 349 V HA 0.425 4.560 4.120 0.026 0.000 0.297 349 V C -0.586 175.521 176.094 0.022 0.000 1.027 349 V CA -0.543 61.778 62.300 0.034 0.000 0.855 349 V CB 1.391 33.224 31.823 0.016 0.000 0.995 349 V HN 0.513 nan 8.190 nan 0.000 0.424 350 L N 5.453 126.676 121.223 0.000 0.000 2.333 350 L HA 0.651 5.007 4.340 0.026 0.000 0.263 350 L C -2.594 174.247 176.870 -0.048 0.000 1.014 350 L CA -2.218 52.608 54.840 -0.024 0.000 0.820 350 L CB 2.906 44.938 42.059 -0.044 0.000 1.352 350 L HN 0.369 nan 8.230 nan 0.000 0.421 351 P HA -0.002 nan 4.420 nan 0.000 0.269 351 P C 0.351 177.576 177.300 -0.125 0.000 1.215 351 P CA -0.228 62.831 63.100 -0.068 0.000 0.780 351 P CB 0.434 32.104 31.700 -0.050 0.000 0.898 352 F N 2.249 121.979 119.950 -0.366 0.000 2.192 352 F HA -0.221 4.322 4.527 0.026 0.000 0.301 352 F C 1.762 177.374 175.800 -0.313 0.000 1.079 352 F CA 1.825 59.520 58.000 -0.510 0.000 1.303 352 F CB -0.448 38.011 39.000 -0.900 0.000 1.024 352 F HN 0.291 nan 8.300 nan 0.000 0.494 353 E N 0.356 120.338 120.200 -0.365 0.000 2.265 353 E HA -0.161 4.205 4.350 0.026 0.000 0.196 353 E C 1.373 177.779 176.600 -0.322 0.000 0.996 353 E CA 1.010 57.185 56.400 -0.376 0.000 0.832 353 E CB -0.194 29.405 29.700 -0.168 0.000 0.756 353 E HN 0.242 nan 8.360 nan 0.000 0.491 354 K N 0.013 120.259 120.400 -0.256 0.000 2.596 354 K HA 0.213 4.549 4.320 0.026 0.000 0.211 354 K C 1.253 177.725 176.600 -0.214 0.000 1.046 354 K CA -0.149 56.026 56.287 -0.186 0.000 1.202 354 K CB -0.089 32.342 32.500 -0.115 0.000 0.925 354 K HN 0.142 nan 8.250 nan 0.000 0.486 355 I N 0.645 121.000 120.570 -0.358 0.000 2.113 355 I HA -0.467 3.718 4.170 0.026 0.000 0.242 355 I C 1.266 177.329 176.117 -0.090 0.000 1.064 355 I CA 1.649 62.738 61.300 -0.351 0.000 1.320 355 I CB 0.098 37.664 38.000 -0.722 0.000 1.028 355 I HN 0.422 nan 8.210 nan 0.000 0.406 356 N N 0.528 119.193 118.700 -0.058 0.000 2.272 356 N HA -0.264 4.491 4.740 0.026 0.000 0.185 356 N C 1.706 177.262 175.510 0.076 0.000 1.014 356 N CA 1.516 54.609 53.050 0.072 0.000 0.870 356 N CB -0.346 38.152 38.487 0.019 0.000 0.975 356 N HN 0.603 nan 8.380 nan 0.000 0.433 357 E N 0.436 120.635 120.200 -0.001 0.000 2.107 357 E HA -0.073 4.293 4.350 0.026 0.000 0.191 357 E C 1.975 178.558 176.600 -0.029 0.000 0.982 357 E CA 0.868 57.257 56.400 -0.018 0.000 0.809 357 E CB -0.109 29.565 29.700 -0.042 0.000 0.756 357 E HN 0.320 nan 8.360 nan 0.000 0.459 358 G N 0.094 108.870 108.800 -0.040 0.000 2.418 358 G HA2 -0.240 3.735 3.960 0.026 0.000 0.217 358 G HA3 -0.240 3.735 3.960 0.026 0.000 0.217 358 G C 1.223 176.053 174.900 -0.117 0.000 1.158 358 G CA 0.409 45.442 45.100 -0.110 0.000 0.771 358 G HN 0.218 nan 8.290 nan 0.000 0.545 359 F N 1.422 121.324 119.950 -0.081 0.000 2.234 359 F HA 0.026 4.568 4.527 0.025 0.000 0.299 359 F C 2.340 178.124 175.800 -0.028 0.000 1.087 359 F CA 1.285 59.275 58.000 -0.017 0.000 1.340 359 F CB 0.084 39.130 39.000 0.077 0.000 1.031 359 F HN 0.076 nan 8.300 nan 0.000 0.500 360 D N -0.034 120.434 120.400 0.112 0.000 2.183 360 D HA -0.093 4.563 4.640 0.026 0.000 0.203 360 D C 2.461 178.744 176.300 -0.028 0.000 0.969 360 D CA 0.820 54.844 54.000 0.040 0.000 0.842 360 D CB -0.402 40.411 40.800 0.022 0.000 0.957 360 D HN 0.245 nan 8.370 nan 0.000 0.484 361 L N 0.227 121.394 121.223 -0.093 0.000 2.042 361 L HA -0.187 4.169 4.340 0.026 0.000 0.210 361 L C 2.397 179.185 176.870 -0.137 0.000 1.076 361 L CA 0.601 55.340 54.840 -0.168 0.000 0.749 361 L CB -0.343 41.505 42.059 -0.352 0.000 0.893 361 L HN 0.078 nan 8.230 nan 0.000 0.432 362 L N -0.038 121.101 121.223 -0.139 0.000 1.994 362 L HA -0.196 4.160 4.340 0.026 0.000 0.208 362 L C 2.733 179.572 176.870 -0.050 0.000 1.071 362 L CA 1.747 56.518 54.840 -0.115 0.000 0.745 362 L CB -0.425 41.526 42.059 -0.179 0.000 0.892 362 L HN 0.066 nan 8.230 nan 0.000 0.431 363 R N -0.614 119.877 120.500 -0.015 0.000 2.120 363 R HA -0.105 4.251 4.340 0.026 0.000 0.234 363 R C 2.192 178.496 176.300 0.006 0.000 1.123 363 R CA 1.404 57.514 56.100 0.017 0.000 0.975 363 R CB -0.566 29.764 30.300 0.049 0.000 0.866 363 R HN 0.643 nan 8.270 nan 0.000 0.446 364 S N -1.004 114.691 115.700 -0.009 0.000 2.562 364 S HA 0.117 4.603 4.470 0.026 0.000 0.221 364 S C 1.421 176.013 174.600 -0.014 0.000 0.975 364 S CA 0.356 58.550 58.200 -0.010 0.000 0.918 364 S CB 0.673 63.864 63.200 -0.015 0.000 0.772 364 S HN 0.505 nan 8.310 nan 0.000 0.531 365 G N 0.883 109.671 108.800 -0.019 0.000 2.157 365 G HA2 -0.263 3.713 3.960 0.026 0.000 0.248 365 G HA3 -0.263 3.713 3.960 0.026 0.000 0.248 365 G C 0.423 175.314 174.900 -0.015 0.000 0.979 365 G CA 0.377 45.468 45.100 -0.014 0.000 0.650 365 G HN 0.556 nan 8.290 nan 0.000 0.529 366 E N 0.167 120.350 120.200 -0.027 0.000 2.385 366 E HA 0.242 4.608 4.350 0.026 0.000 0.194 366 E C 1.514 178.126 176.600 0.020 0.000 1.013 366 E CA 0.761 57.160 56.400 -0.002 0.000 0.866 366 E CB 0.272 29.968 29.700 -0.007 0.000 0.832 366 E HN 0.687 nan 8.360 nan 0.000 0.500 367 S N -0.727 114.937 115.700 -0.060 0.000 2.664 367 S HA 0.395 4.881 4.470 0.026 0.000 0.304 367 S C 0.534 175.149 174.600 0.024 0.000 1.099 367 S CA -0.918 57.269 58.200 -0.021 0.000 1.003 367 S CB 1.504 64.561 63.200 -0.239 0.000 1.092 367 S HN -0.138 nan 8.310 nan 0.000 0.525 368 I N 0.023 120.634 120.570 0.068 0.000 4.994 368 I HA 0.355 4.541 4.170 0.026 0.000 0.231 368 I C 0.660 176.792 176.117 0.025 0.000 0.970 368 I CA 0.245 61.573 61.300 0.046 0.000 1.658 368 I CB -0.622 37.417 38.000 0.065 0.000 1.476 368 I HN 0.508 nan 8.210 nan 0.000 0.462 369 R N 1.434 121.960 120.500 0.042 0.000 2.338 369 R HA 0.425 4.781 4.340 0.026 0.000 0.317 369 R C -0.906 175.414 176.300 0.034 0.000 0.968 369 R CA -0.261 55.850 56.100 0.018 0.000 0.849 369 R CB 1.143 31.461 30.300 0.029 0.000 1.128 369 R HN 0.259 nan 8.270 nan 0.000 0.448 370 T N 4.283 118.830 114.554 -0.013 0.000 2.799 370 T HA 0.435 4.800 4.350 0.026 0.000 0.286 370 T C 0.423 175.119 174.700 -0.005 0.000 0.973 370 T CA -0.466 61.636 62.100 0.003 0.000 1.035 370 T CB 0.856 69.675 68.868 -0.081 0.000 0.932 370 T HN 0.183 nan 8.240 nan 0.000 0.469 371 I N 4.065 124.646 120.570 0.019 0.000 2.359 371 I HA 0.361 4.547 4.170 0.026 0.000 0.294 371 I C 0.071 176.193 176.117 0.008 0.000 0.987 371 I CA -0.943 60.371 61.300 0.023 0.000 1.225 371 I CB 1.088 39.105 38.000 0.029 0.000 1.366 371 I HN 0.480 nan 8.210 nan 0.000 0.466 372 L N 5.914 127.142 121.223 0.009 0.000 2.275 372 L HA 0.435 4.791 4.340 0.026 0.000 0.288 372 L C 0.445 177.285 176.870 -0.051 0.000 1.046 372 L CA -0.484 54.327 54.840 -0.047 0.000 0.805 372 L CB 1.429 43.450 42.059 -0.063 0.000 1.193 372 L HN 0.660 nan 8.230 nan 0.000 0.426 373 T N -0.982 113.530 114.554 -0.070 0.000 2.895 373 T HA 0.649 5.015 4.350 0.026 0.000 0.283 373 T C -0.283 174.362 174.700 -0.092 0.000 1.014 373 T CA -0.594 61.505 62.100 -0.002 0.000 1.037 373 T CB 1.443 70.333 68.868 0.038 0.000 1.006 373 T HN 0.091 nan 8.240 nan 0.000 0.468 374 F N 0.000 119.950 119.950 0.001 0.000 2.286 374 F HA 0.000 4.543 4.527 0.026 0.000 0.279 374 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 374 F CB 0.000 38.914 39.000 -0.144 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574