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 1het_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 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 T N 1.365 115.893 114.554 -0.043 0.000 2.971 2 T HA 0.538 4.907 4.350 0.031 0.000 0.252 2 T C 0.999 175.654 174.700 -0.075 0.000 1.022 2 T CA 0.536 62.588 62.100 -0.081 0.000 0.980 2 T CB -0.017 68.766 68.868 -0.143 0.000 1.044 2 T HN 1.376 nan 8.240 nan 0.000 0.501 3 A N 1.144 123.934 122.820 -0.050 0.000 2.548 3 A HA 0.499 4.838 4.320 0.031 0.000 0.247 3 A C 1.766 179.323 177.584 -0.043 0.000 1.067 3 A CA 0.460 52.471 52.037 -0.043 0.000 0.757 3 A CB -1.207 17.776 19.000 -0.028 0.000 0.996 3 A HN 1.559 nan 8.150 nan 0.000 0.504 4 G N 1.923 110.695 108.800 -0.047 0.000 2.179 4 G HA2 -0.238 3.741 3.960 0.031 0.000 0.260 4 G HA3 -0.238 3.741 3.960 0.031 0.000 0.260 4 G C 0.213 175.086 174.900 -0.045 0.000 0.977 4 G CA 0.918 45.992 45.100 -0.043 0.000 0.641 4 G HN 0.880 nan 8.290 nan 0.000 0.533 5 K N -0.165 120.201 120.400 -0.055 0.000 2.221 5 K HA 0.654 4.992 4.320 0.031 0.000 0.243 5 K C 0.318 176.876 176.600 -0.070 0.000 0.968 5 K CA -1.020 55.233 56.287 -0.055 0.000 0.846 5 K CB 2.672 35.138 32.500 -0.056 0.000 1.141 5 K HN 0.006 nan 8.250 nan 0.000 0.434 6 V N 3.065 122.945 119.914 -0.056 0.000 2.655 6 V HA 0.041 4.180 4.120 0.031 0.000 0.300 6 V C 0.328 176.374 176.094 -0.081 0.000 1.044 6 V CA 0.229 62.495 62.300 -0.056 0.000 1.095 6 V CB 0.093 31.899 31.823 -0.029 0.000 0.952 6 V HN 0.541 nan 8.190 nan 0.000 0.485 7 I N 5.551 126.054 120.570 -0.112 0.000 2.359 7 I HA 0.367 4.556 4.170 0.031 0.000 0.294 7 I C 0.210 176.289 176.117 -0.064 0.000 0.987 7 I CA -0.521 60.684 61.300 -0.159 0.000 1.225 7 I CB 1.255 39.028 38.000 -0.378 0.000 1.366 7 I HN 0.543 nan 8.210 nan 0.000 0.466 8 K N 6.228 126.609 120.400 -0.032 0.000 2.213 8 K HA 0.596 4.935 4.320 0.031 0.000 0.270 8 K C -0.800 175.833 176.600 0.055 0.000 1.002 8 K CA -0.502 55.801 56.287 0.026 0.000 0.868 8 K CB 1.476 33.995 32.500 0.032 0.000 1.093 8 K HN 0.782 nan 8.250 nan 0.000 0.454 9 C N -0.208 119.154 119.300 0.103 0.000 3.336 9 C HA 0.516 4.995 4.460 0.031 0.000 0.339 9 C C -1.009 174.072 174.990 0.153 0.000 1.468 9 C CA -1.293 57.817 59.018 0.153 0.000 1.287 9 C CB 1.041 28.935 27.740 0.256 0.000 1.682 9 C HN 0.861 nan 8.230 nan 0.000 0.451 10 K N 0.890 121.396 120.400 0.176 0.000 2.174 10 K HA 0.732 5.071 4.320 0.031 0.000 0.275 10 K C -0.243 176.505 176.600 0.245 0.000 1.015 10 K CA 0.231 56.645 56.287 0.211 0.000 0.933 10 K CB 1.268 33.932 32.500 0.272 0.000 1.025 10 K HN 1.180 nan 8.250 nan 0.000 0.463 11 A N 1.769 124.741 122.820 0.252 0.000 2.594 11 A HA 0.718 5.057 4.320 0.031 0.000 0.291 11 A C -1.652 176.099 177.584 0.279 0.000 1.105 11 A CA -0.798 51.400 52.037 0.269 0.000 0.694 11 A CB 1.654 20.673 19.000 0.032 0.000 1.291 11 A HN 0.685 nan 8.150 nan 0.000 0.410 12 A N 0.850 123.855 122.820 0.307 0.000 2.341 12 A HA 0.582 4.921 4.320 0.031 0.000 0.326 12 A C -0.473 177.185 177.584 0.123 0.000 1.402 12 A CA -0.308 51.801 52.037 0.121 0.000 0.957 12 A CB -0.341 18.577 19.000 -0.137 0.000 1.151 12 A HN 1.103 nan 8.150 nan 0.000 0.533 13 V N 3.384 123.313 119.914 0.026 0.000 2.465 13 V HA 0.262 4.401 4.120 0.031 0.000 0.279 13 V C -0.107 175.890 176.094 -0.162 0.000 1.045 13 V CA -0.405 61.773 62.300 -0.202 0.000 0.938 13 V CB 1.318 32.829 31.823 -0.521 0.000 0.986 13 V HN 0.748 nan 8.190 nan 0.000 0.467 14 L N 4.882 125.993 121.223 -0.188 0.000 2.283 14 L HA 0.419 4.778 4.340 0.031 0.000 0.281 14 L C 0.066 176.809 176.870 -0.212 0.000 1.033 14 L CA 0.254 54.971 54.840 -0.205 0.000 0.848 14 L CB 0.760 42.692 42.059 -0.213 0.000 1.226 14 L HN 0.727 nan 8.230 nan 0.000 0.429 15 W N 2.805 124.068 121.300 -0.063 0.000 2.476 15 W HA 0.094 4.772 4.660 0.031 0.000 0.281 15 W C 0.471 176.965 176.519 -0.042 0.000 1.230 15 W CA 0.165 57.491 57.345 -0.033 0.000 1.287 15 W CB 0.341 29.784 29.460 -0.029 0.000 1.108 15 W HN 0.515 nan 8.180 nan 0.000 0.567 16 E N -1.116 119.160 120.200 0.126 0.000 2.423 16 E HA 0.251 4.620 4.350 0.031 0.000 0.280 16 E C -1.064 175.513 176.600 -0.038 0.000 1.030 16 E CA -1.010 55.418 56.400 0.046 0.000 0.812 16 E CB 1.106 30.840 29.700 0.056 0.000 1.313 16 E HN -0.085 nan 8.360 nan 0.000 0.456 17 E N 0.858 121.032 120.200 -0.043 0.000 2.422 17 E HA 0.035 4.404 4.350 0.031 0.000 0.260 17 E C -0.599 175.951 176.600 -0.082 0.000 1.108 17 E CA -0.052 56.304 56.400 -0.074 0.000 0.943 17 E CB 0.328 30.000 29.700 -0.047 0.000 0.961 17 E HN 0.462 nan 8.360 nan 0.000 0.443 18 K N 0.288 120.625 120.400 -0.105 0.000 3.117 18 K HA -0.176 4.162 4.320 0.031 0.000 0.269 18 K C -0.701 175.836 176.600 -0.106 0.000 1.098 18 K CA 0.709 56.941 56.287 -0.092 0.000 0.785 18 K CB -0.744 31.725 32.500 -0.052 0.000 1.242 18 K HN 0.289 nan 8.250 nan 0.000 0.491 19 K N -0.324 119.981 120.400 -0.158 0.000 2.443 19 K HA 0.482 4.820 4.320 0.031 0.000 0.251 19 K C -2.637 173.808 176.600 -0.259 0.000 0.972 19 K CA -2.208 53.988 56.287 -0.152 0.000 0.833 19 K CB 1.380 33.821 32.500 -0.098 0.000 1.317 19 K HN -0.244 nan 8.250 nan 0.000 0.441 20 P HA 0.156 nan 4.420 nan 0.000 0.270 20 P C -0.411 176.721 177.300 -0.280 0.000 1.223 20 P CA -0.156 62.809 63.100 -0.224 0.000 0.785 20 P CB 0.220 31.868 31.700 -0.087 0.000 0.923 21 F N -0.181 119.661 119.950 -0.180 0.000 2.518 21 F HA 0.147 4.692 4.527 0.031 0.000 0.359 21 F C 1.505 177.255 175.800 -0.082 0.000 1.118 21 F CA 0.545 58.447 58.000 -0.163 0.000 1.287 21 F CB 0.235 39.077 39.000 -0.263 0.000 1.132 21 F HN 0.091 nan 8.300 nan 0.000 0.587 22 S N 4.081 119.876 115.700 0.159 0.000 2.420 22 S HA 0.517 5.006 4.470 0.031 0.000 0.313 22 S C -0.449 174.224 174.600 0.123 0.000 1.079 22 S CA -0.687 57.611 58.200 0.164 0.000 1.104 22 S CB -0.326 63.076 63.200 0.336 0.000 0.969 22 S HN 0.446 nan 8.310 nan 0.000 0.471 23 I N 6.152 126.760 120.570 0.063 0.000 2.294 23 I HA 0.341 4.530 4.170 0.031 0.000 0.295 23 I C 0.437 176.609 176.117 0.091 0.000 1.098 23 I CA 0.056 61.380 61.300 0.040 0.000 1.277 23 I CB 0.094 38.057 38.000 -0.062 0.000 1.434 23 I HN 0.696 nan 8.210 nan 0.000 0.498 24 E N 4.402 124.677 120.200 0.126 0.000 2.454 24 E HA 0.362 4.730 4.350 0.031 0.000 0.279 24 E C -1.191 175.489 176.600 0.132 0.000 1.029 24 E CA -1.082 55.397 56.400 0.132 0.000 0.831 24 E CB 1.149 30.947 29.700 0.163 0.000 1.405 24 E HN 0.396 nan 8.360 nan 0.000 0.463 25 E N 1.126 121.399 120.200 0.122 0.000 2.376 25 E HA 0.257 4.626 4.350 0.031 0.000 0.266 25 E C -0.382 176.285 176.600 0.111 0.000 1.009 25 E CA -0.521 55.946 56.400 0.113 0.000 0.902 25 E CB 1.033 30.790 29.700 0.096 0.000 0.972 25 E HN 0.435 nan 8.360 nan 0.000 0.439 26 V N 0.873 120.848 119.914 0.103 0.000 3.074 26 V HA 0.569 4.707 4.120 0.031 0.000 0.314 26 V C -0.727 175.435 176.094 0.113 0.000 1.117 26 V CA -0.952 61.408 62.300 0.100 0.000 1.014 26 V CB 1.890 33.750 31.823 0.062 0.000 1.057 26 V HN 0.701 nan 8.190 nan 0.000 0.438 27 E N 1.017 121.291 120.200 0.123 0.000 2.151 27 E HA 0.638 5.007 4.350 0.031 0.000 0.275 27 E C -1.420 175.265 176.600 0.141 0.000 0.936 27 E CA -0.725 55.735 56.400 0.101 0.000 0.777 27 E CB 2.277 32.021 29.700 0.073 0.000 1.108 27 E HN 0.619 nan 8.360 nan 0.000 0.401 28 V N 2.729 122.701 119.914 0.096 0.000 2.334 28 V HA 0.397 4.536 4.120 0.031 0.000 0.281 28 V C 0.316 176.390 176.094 -0.034 0.000 1.016 28 V CA -0.793 61.543 62.300 0.061 0.000 0.832 28 V CB 1.070 32.956 31.823 0.105 0.000 0.999 28 V HN 0.806 nan 8.190 nan 0.000 0.439 29 A N 8.385 131.167 122.820 -0.063 0.000 2.406 29 A HA 0.632 4.971 4.320 0.031 0.000 0.243 29 A C -2.038 175.501 177.584 -0.076 0.000 1.082 29 A CA -0.938 51.062 52.037 -0.063 0.000 0.786 29 A CB -0.143 18.821 19.000 -0.061 0.000 1.029 29 A HN 0.639 nan 8.150 nan 0.000 0.495 30 P HA 0.239 nan 4.420 nan 0.000 0.272 30 P C -2.719 174.545 177.300 -0.061 0.000 1.230 30 P CA -1.326 61.736 63.100 -0.064 0.000 0.788 30 P CB -0.344 31.322 31.700 -0.056 0.000 0.949 31 P HA 0.157 nan 4.420 nan 0.000 0.271 31 P C -0.085 177.183 177.300 -0.054 0.000 1.216 31 P CA 0.210 63.278 63.100 -0.053 0.000 0.771 31 P CB 0.898 32.572 31.700 -0.042 0.000 0.864 32 K N 1.444 121.812 120.400 -0.053 0.000 2.488 32 K HA 0.523 4.862 4.320 0.031 0.000 0.255 32 K C 0.498 177.062 176.600 -0.060 0.000 1.036 32 K CA -0.779 55.478 56.287 -0.050 0.000 0.990 32 K CB 0.289 32.765 32.500 -0.041 0.000 1.304 32 K HN 0.487 nan 8.250 nan 0.000 0.505 33 A N 1.322 124.103 122.820 -0.064 0.000 2.540 33 A HA -0.026 4.313 4.320 0.031 0.000 0.239 33 A C -0.063 177.486 177.584 -0.058 0.000 1.061 33 A CA 0.361 52.318 52.037 -0.132 0.000 0.758 33 A CB -0.493 18.454 19.000 -0.089 0.000 0.991 33 A HN 0.889 nan 8.150 nan 0.000 0.502 34 H N -0.252 118.801 119.070 -0.029 0.000 2.899 34 H HA -0.127 4.447 4.556 0.031 0.000 0.282 34 H C -0.067 175.241 175.328 -0.034 0.000 1.198 34 H CA 1.596 57.627 56.048 -0.029 0.000 1.140 34 H CB -1.494 28.250 29.762 -0.030 0.000 1.317 34 H HN 0.898 nan 8.280 nan 0.000 0.375 35 E N -0.235 119.972 120.200 0.011 0.000 2.299 35 E HA 0.690 5.059 4.350 0.031 0.000 0.265 35 E C -0.325 176.267 176.600 -0.013 0.000 0.911 35 E CA -1.042 55.356 56.400 -0.003 0.000 0.789 35 E CB 2.995 32.679 29.700 -0.026 0.000 1.246 35 E HN -0.028 nan 8.360 nan 0.000 0.427 36 V N 1.621 121.530 119.914 -0.007 0.000 2.577 36 V HA 0.392 4.530 4.120 0.031 0.000 0.303 36 V C -0.577 175.520 176.094 0.006 0.000 1.042 36 V CA -0.784 61.515 62.300 -0.001 0.000 0.872 36 V CB 1.743 33.570 31.823 0.006 0.000 0.998 36 V HN 0.540 nan 8.190 nan 0.000 0.423 37 R N 4.512 125.019 120.500 0.013 0.000 2.294 37 R HA 0.751 5.109 4.340 0.031 0.000 0.319 37 R C -1.248 175.095 176.300 0.072 0.000 0.984 37 R CA -0.404 55.720 56.100 0.041 0.000 0.861 37 R CB 0.955 31.273 30.300 0.028 0.000 1.104 37 R HN 0.731 nan 8.270 nan 0.000 0.451 38 I N 3.790 124.408 120.570 0.079 0.000 2.433 38 I HA 0.279 4.468 4.170 0.031 0.000 0.292 38 I C -0.239 175.844 176.117 -0.055 0.000 1.001 38 I CA -0.861 60.452 61.300 0.021 0.000 1.119 38 I CB 2.004 39.993 38.000 -0.017 0.000 1.289 38 I HN 0.454 nan 8.210 nan 0.000 0.438 39 K N 7.020 127.318 120.400 -0.169 0.000 2.310 39 K HA 0.335 4.674 4.320 0.031 0.000 0.290 39 K C -0.472 175.844 176.600 -0.473 0.000 1.077 39 K CA -0.652 55.285 56.287 -0.584 0.000 0.922 39 K CB 0.572 32.788 32.500 -0.474 0.000 1.057 39 K HN 0.463 nan 8.250 nan 0.000 0.479 40 M N 4.012 123.208 119.600 -0.673 0.000 2.238 40 M HA 0.029 4.528 4.480 0.031 0.000 0.347 40 M C 0.805 176.811 176.300 -0.490 0.000 1.173 40 M CA 0.060 54.979 55.300 -0.634 0.000 1.147 40 M CB 1.111 33.104 32.600 -1.012 0.000 1.547 40 M HN 0.442 nan 8.290 nan 0.000 0.455 41 V N 1.276 121.128 119.914 -0.103 0.000 3.013 41 V HA 0.426 4.565 4.120 0.031 0.000 0.238 41 V C 0.481 176.738 176.094 0.272 0.000 1.161 41 V CA 0.800 63.148 62.300 0.080 0.000 1.170 41 V CB 0.703 32.536 31.823 0.017 0.000 0.917 41 V HN 0.918 nan 8.190 nan 0.000 0.478 42 A N -0.916 122.046 122.820 0.236 0.000 2.520 42 A HA 0.742 5.081 4.320 0.031 0.000 0.298 42 A C -0.726 176.985 177.584 0.212 0.000 1.051 42 A CA -0.155 51.999 52.037 0.195 0.000 0.690 42 A CB 2.094 21.146 19.000 0.088 0.000 1.281 42 A HN 0.044 nan 8.150 nan 0.000 0.402 43 T N 0.438 115.106 114.554 0.189 0.000 2.952 43 T HA 0.644 5.013 4.350 0.031 0.000 0.305 43 T C 0.138 174.922 174.700 0.140 0.000 1.064 43 T CA 0.339 62.565 62.100 0.211 0.000 1.008 43 T CB 1.218 70.323 68.868 0.394 0.000 1.078 43 T HN 1.625 nan 8.240 nan 0.000 0.459 44 G N 2.845 111.705 108.800 0.100 0.000 2.451 44 G HA2 0.626 4.605 3.960 0.031 0.000 0.303 44 G HA3 0.626 4.605 3.960 0.031 0.000 0.303 44 G C -0.397 174.539 174.900 0.060 0.000 1.166 44 G CA -0.700 44.426 45.100 0.044 0.000 0.884 44 G HN 0.837 nan 8.290 nan 0.000 0.514 45 I N 1.064 121.600 120.570 -0.056 0.000 2.291 45 I HA 0.187 4.376 4.170 0.031 0.000 0.290 45 I C 0.296 176.321 176.117 -0.153 0.000 1.050 45 I CA -0.375 60.810 61.300 -0.192 0.000 1.245 45 I CB 0.820 38.499 38.000 -0.534 0.000 1.405 45 I HN 0.328 nan 8.210 nan 0.000 0.478 46 C N 6.240 125.517 119.300 -0.039 0.000 2.365 46 C HA 0.375 4.854 4.460 0.031 0.000 0.349 46 C C 1.992 176.999 174.990 0.028 0.000 1.191 46 C CA -0.621 58.406 59.018 0.015 0.000 2.114 46 C CB 1.404 29.186 27.740 0.070 0.000 2.367 46 C HN 0.944 nan 8.230 nan 0.000 0.530 47 R N 2.112 122.594 120.500 -0.031 0.000 2.127 47 R HA -0.064 4.295 4.340 0.031 0.000 0.238 47 R C 2.105 178.224 176.300 -0.301 0.000 1.134 47 R CA 2.396 58.401 56.100 -0.158 0.000 0.975 47 R CB -0.586 29.609 30.300 -0.176 0.000 0.865 47 R HN 0.826 nan 8.270 nan 0.000 0.447 48 S N 0.696 116.339 115.700 -0.095 0.000 2.399 48 S HA -0.105 4.384 4.470 0.031 0.000 0.231 48 S C 1.105 175.796 174.600 0.152 0.000 1.022 48 S CA 1.327 59.518 58.200 -0.014 0.000 0.983 48 S CB -0.255 62.937 63.200 -0.014 0.000 0.803 48 S HN 0.456 nan 8.310 nan 0.000 0.480 49 D N 1.219 121.805 120.400 0.310 0.000 2.117 49 D HA -0.134 4.525 4.640 0.031 0.000 0.197 49 D C 1.597 178.140 176.300 0.406 0.000 0.987 49 D CA 1.172 55.399 54.000 0.378 0.000 0.829 49 D CB -0.414 40.786 40.800 0.667 0.000 0.961 49 D HN 0.385 nan 8.370 nan 0.000 0.460 50 D N -0.017 120.653 120.400 0.449 0.000 2.178 50 D HA -0.174 4.485 4.640 0.031 0.000 0.201 50 D C 1.838 178.271 176.300 0.222 0.000 0.980 50 D CA 0.963 55.189 54.000 0.375 0.000 0.842 50 D CB 0.067 41.055 40.800 0.313 0.000 0.948 50 D HN 0.136 nan 8.370 nan 0.000 0.472 51 H N -0.580 118.577 119.070 0.144 0.000 2.422 51 H HA -0.057 4.520 4.556 0.035 0.000 0.298 51 H C 2.256 177.601 175.328 0.029 0.000 1.098 51 H CA 0.937 57.032 56.048 0.078 0.000 1.315 51 H CB -0.490 29.318 29.762 0.077 0.000 1.382 51 H HN 0.149 nan 8.280 nan 0.000 0.523 52 V N 0.217 120.199 119.914 0.113 0.000 2.358 52 V HA -0.184 3.954 4.120 0.031 0.000 0.246 52 V C 2.688 178.750 176.094 -0.054 0.000 1.047 52 V CA 1.267 63.549 62.300 -0.030 0.000 1.035 52 V CB -0.651 31.037 31.823 -0.225 0.000 0.658 52 V HN 0.203 nan 8.190 nan 0.000 0.452 53 V N 1.082 120.959 119.914 -0.062 0.000 2.343 53 V HA -0.208 3.931 4.120 0.031 0.000 0.247 53 V C 2.592 178.646 176.094 -0.066 0.000 1.051 53 V CA 2.287 64.501 62.300 -0.143 0.000 1.036 53 V CB -0.880 30.806 31.823 -0.230 0.000 0.654 53 V HN 0.748 nan 8.190 nan 0.000 0.451 54 S N -0.187 115.521 115.700 0.014 0.000 2.522 54 S HA 0.209 4.698 4.470 0.031 0.000 0.227 54 S C 1.718 176.325 174.600 0.013 0.000 0.986 54 S CA 0.925 59.141 58.200 0.027 0.000 0.929 54 S CB 0.412 63.663 63.200 0.085 0.000 0.769 54 S HN 1.229 nan 8.310 nan 0.000 0.529 55 G N 0.177 108.981 108.800 0.008 0.000 2.176 55 G HA2 -0.297 3.682 3.960 0.031 0.000 0.253 55 G HA3 -0.297 3.682 3.960 0.031 0.000 0.253 55 G C 0.804 175.699 174.900 -0.009 0.000 0.979 55 G CA 0.566 45.664 45.100 -0.004 0.000 0.641 55 G HN 0.490 nan 8.290 nan 0.000 0.530 56 T N -0.476 114.071 114.554 -0.012 0.000 2.746 56 T HA 0.063 4.432 4.350 0.031 0.000 0.267 56 T C 0.911 175.563 174.700 -0.081 0.000 1.039 56 T CA 1.583 63.626 62.100 -0.096 0.000 1.142 56 T CB 0.015 68.728 68.868 -0.258 0.000 0.866 56 T HN 0.576 nan 8.240 nan 0.000 0.444 57 L N 2.170 123.394 121.223 0.002 0.000 2.298 57 L HA 0.519 4.877 4.340 0.031 0.000 0.284 57 L C -0.875 176.025 176.870 0.050 0.000 1.013 57 L CA -0.725 54.144 54.840 0.047 0.000 0.824 57 L CB 1.280 43.425 42.059 0.143 0.000 1.221 57 L HN -0.171 nan 8.230 nan 0.000 0.418 58 V N 4.785 124.721 119.914 0.036 0.000 2.461 58 V HA 0.596 4.735 4.120 0.031 0.000 0.275 58 V C 0.373 176.497 176.094 0.049 0.000 1.047 58 V CA -0.050 62.266 62.300 0.026 0.000 0.955 58 V CB 1.039 32.868 31.823 0.010 0.000 0.988 58 V HN 0.909 nan 8.190 nan 0.000 0.471 59 T N 6.263 120.839 114.554 0.036 0.000 2.889 59 T HA 0.495 4.863 4.350 0.031 0.000 0.315 59 T C -2.974 171.700 174.700 -0.044 0.000 1.291 59 T CA -1.382 60.746 62.100 0.046 0.000 1.028 59 T CB 2.270 71.249 68.868 0.186 0.000 1.235 59 T HN 0.383 nan 8.240 nan 0.000 0.491 60 P HA 0.361 nan 4.420 nan 0.000 0.268 60 P C -1.139 176.008 177.300 -0.254 0.000 1.204 60 P CA -0.318 62.574 63.100 -0.346 0.000 0.768 60 P CB 0.348 31.532 31.700 -0.861 0.000 0.842 61 L N 5.997 127.164 121.223 -0.092 0.000 2.330 61 L HA 0.595 4.954 4.340 0.031 0.000 0.271 61 L C -2.056 174.915 176.870 0.168 0.000 1.013 61 L CA -2.045 52.817 54.840 0.036 0.000 0.816 61 L CB 1.078 43.146 42.059 0.015 0.000 1.287 61 L HN 0.310 nan 8.230 nan 0.000 0.435 62 P HA 0.245 nan 4.420 nan 0.000 0.274 62 P C -1.230 176.081 177.300 0.019 0.000 1.237 62 P CA -0.176 62.937 63.100 0.022 0.000 0.793 62 P CB 1.790 33.407 31.700 -0.140 0.000 0.977 63 V N 2.117 121.968 119.914 -0.106 0.000 3.087 63 V HA 0.415 4.553 4.120 0.031 0.000 0.306 63 V C -0.904 175.109 176.094 -0.135 0.000 1.187 63 V CA -1.067 61.203 62.300 -0.049 0.000 0.999 63 V CB 2.239 34.059 31.823 -0.005 0.000 1.049 63 V HN 0.322 nan 8.190 nan 0.000 0.431 64 I N 5.414 125.891 120.570 -0.156 0.000 2.306 64 I HA 0.599 4.788 4.170 0.031 0.000 0.288 64 I C 0.765 176.855 176.117 -0.044 0.000 1.036 64 I CA -0.009 61.186 61.300 -0.175 0.000 1.221 64 I CB 1.293 38.993 38.000 -0.501 0.000 1.385 64 I HN 0.814 nan 8.210 nan 0.000 0.472 65 A N 4.904 127.706 122.820 -0.031 0.000 2.336 65 A HA 0.872 5.210 4.320 0.031 0.000 0.278 65 A C 0.566 177.829 177.584 -0.535 0.000 1.371 65 A CA 0.127 52.024 52.037 -0.234 0.000 0.842 65 A CB 0.013 18.842 19.000 -0.285 0.000 1.363 65 A HN 0.998 nan 8.150 nan 0.000 0.517 66 G N -1.718 106.569 108.800 -0.854 0.000 3.209 66 G HA2 0.251 4.230 3.960 0.031 0.000 0.686 66 G HA3 0.251 4.230 3.960 0.031 0.000 0.686 66 G C -0.299 174.538 174.900 -0.104 0.000 1.065 66 G CA 0.346 44.734 45.100 -1.187 0.000 0.812 66 G HN 2.202 nan 8.290 nan 0.000 0.573 67 H N 0.222 119.222 119.070 -0.118 0.000 3.650 67 H HA 0.303 4.878 4.556 0.032 0.000 0.260 67 H C 0.163 175.538 175.328 0.079 0.000 1.194 67 H CA 0.497 56.541 56.048 -0.007 0.000 1.135 67 H CB 0.783 30.468 29.762 -0.128 0.000 1.612 67 H HN 0.610 nan 8.280 nan 0.000 0.703 68 E N 1.525 121.536 120.200 -0.315 0.000 2.101 68 E HA 0.634 5.002 4.350 0.031 0.000 0.260 68 E C -1.155 175.448 176.600 0.006 0.000 0.897 68 E CA -0.565 55.758 56.400 -0.128 0.000 0.744 68 E CB 0.854 30.420 29.700 -0.223 0.000 1.140 68 E HN 0.502 nan 8.360 nan 0.000 0.419 69 A N 2.702 125.555 122.820 0.054 0.000 2.564 69 A HA 0.900 5.239 4.320 0.031 0.000 0.291 69 A C -1.671 175.946 177.584 0.056 0.000 1.102 69 A CA -0.206 51.876 52.037 0.075 0.000 0.660 69 A CB 1.513 20.570 19.000 0.094 0.000 1.283 69 A HN 0.616 nan 8.150 nan 0.000 0.430 70 A N -0.928 121.922 122.820 0.049 0.000 2.549 70 A HA 0.964 5.303 4.320 0.031 0.000 0.297 70 A C -0.095 177.489 177.584 -0.001 0.000 1.061 70 A CA 0.162 52.212 52.037 0.022 0.000 0.690 70 A CB 1.373 20.383 19.000 0.017 0.000 1.287 70 A HN 2.581 nan 8.150 nan 0.000 0.402 71 G N -0.372 108.413 108.800 -0.025 0.000 2.650 71 G HA2 0.608 4.586 3.960 0.031 0.000 0.310 71 G HA3 0.608 4.586 3.960 0.031 0.000 0.310 71 G C -1.693 173.179 174.900 -0.048 0.000 1.270 71 G CA -0.508 44.554 45.100 -0.063 0.000 0.810 71 G HN 0.811 nan 8.290 nan 0.000 0.493 72 I N 0.702 121.232 120.570 -0.067 0.000 2.466 72 I HA 0.340 4.529 4.170 0.031 0.000 0.289 72 I C -0.071 176.030 176.117 -0.026 0.000 1.026 72 I CA -1.008 60.269 61.300 -0.038 0.000 1.078 72 I CB 2.266 40.245 38.000 -0.035 0.000 1.249 72 I HN 0.150 nan 8.210 nan 0.000 0.429 73 V N 5.997 125.907 119.914 -0.006 0.000 2.540 73 V HA -0.036 4.103 4.120 0.031 0.000 0.297 73 V C 1.311 177.421 176.094 0.027 0.000 1.024 73 V CA 0.378 62.684 62.300 0.010 0.000 1.105 73 V CB 0.779 32.606 31.823 0.007 0.000 0.938 73 V HN 0.869 nan 8.190 nan 0.000 0.482 74 E N 3.341 123.576 120.200 0.057 0.000 2.127 74 E HA 0.023 4.391 4.350 0.031 0.000 0.191 74 E C 0.637 177.260 176.600 0.038 0.000 0.964 74 E CA 1.059 57.508 56.400 0.082 0.000 0.832 74 E CB 0.803 30.616 29.700 0.189 0.000 0.790 74 E HN 0.852 nan 8.360 nan 0.000 0.465 75 S N -0.146 115.568 115.700 0.024 0.000 2.567 75 S HA 0.549 5.037 4.470 0.031 0.000 0.270 75 S C -0.477 174.119 174.600 -0.007 0.000 1.152 75 S CA -0.934 57.266 58.200 -0.000 0.000 0.835 75 S CB 0.998 64.189 63.200 -0.014 0.000 1.115 75 S HN 0.255 nan 8.310 nan 0.000 0.459 76 I N -0.715 119.844 120.570 -0.018 0.000 2.689 76 I HA 0.925 5.114 4.170 0.031 0.000 0.299 76 I C 0.363 176.453 176.117 -0.046 0.000 1.059 76 I CA -1.057 60.227 61.300 -0.027 0.000 1.055 76 I CB 1.622 39.607 38.000 -0.025 0.000 1.243 76 I HN 0.866 nan 8.210 nan 0.000 0.425 77 G N 2.681 111.444 108.800 -0.061 0.000 2.580 77 G HA2 0.184 4.163 3.960 0.031 0.000 0.278 77 G HA3 0.184 4.163 3.960 0.031 0.000 0.278 77 G C -0.474 174.347 174.900 -0.131 0.000 1.212 77 G CA -0.535 44.513 45.100 -0.088 0.000 0.939 77 G HN 0.900 nan 8.290 nan 0.000 0.513 78 E N -0.404 119.706 120.200 -0.150 0.000 2.502 78 E HA 0.202 4.571 4.350 0.031 0.000 0.261 78 E C 1.327 177.713 176.600 -0.358 0.000 0.974 78 E CA 1.196 57.485 56.400 -0.186 0.000 0.936 78 E CB 0.023 29.629 29.700 -0.155 0.000 0.926 78 E HN 1.159 nan 8.360 nan 0.000 0.459 79 G N 2.881 111.508 108.800 -0.288 0.000 2.225 79 G HA2 -0.277 3.702 3.960 0.031 0.000 0.254 79 G HA3 -0.277 3.702 3.960 0.031 0.000 0.254 79 G C 0.252 175.043 174.900 -0.183 0.000 0.988 79 G CA 0.124 45.013 45.100 -0.352 0.000 0.625 79 G HN 0.551 nan 8.290 nan 0.000 0.527 80 V N 2.058 121.890 119.914 -0.136 0.000 2.585 80 V HA 0.452 4.590 4.120 0.031 0.000 0.296 80 V C 1.617 177.715 176.094 0.008 0.000 1.035 80 V CA 1.510 63.804 62.300 -0.010 0.000 1.084 80 V CB 1.251 33.061 31.823 -0.022 0.000 0.953 80 V HN 0.813 nan 8.190 nan 0.000 0.483 81 T N -1.422 113.154 114.554 0.036 0.000 2.986 81 T HA -0.016 4.353 4.350 0.031 0.000 0.264 81 T C 1.263 175.974 174.700 0.019 0.000 0.964 81 T CA 0.493 62.608 62.100 0.025 0.000 0.895 81 T CB 0.229 69.117 68.868 0.033 0.000 1.163 81 T HN 0.707 nan 8.240 nan 0.000 0.517 82 T N 0.546 115.113 114.554 0.021 0.000 3.022 82 T HA 0.460 4.828 4.350 0.031 0.000 0.250 82 T C 0.536 175.243 174.700 0.011 0.000 1.060 82 T CA 0.401 62.510 62.100 0.016 0.000 1.013 82 T CB -0.165 68.713 68.868 0.017 0.000 0.982 82 T HN 0.651 nan 8.240 nan 0.000 0.508 83 V N -0.706 119.214 119.914 0.010 0.000 3.159 83 V HA 0.893 5.032 4.120 0.031 0.000 0.308 83 V C -1.246 174.850 176.094 0.003 0.000 1.190 83 V CA -1.693 60.611 62.300 0.006 0.000 1.037 83 V CB 2.257 34.084 31.823 0.006 0.000 1.060 83 V HN 0.707 nan 8.190 nan 0.000 0.437 84 R N 0.963 121.464 120.500 0.002 0.000 2.808 84 R HA 0.781 5.140 4.340 0.031 0.000 0.272 84 R C -3.200 173.101 176.300 0.001 0.000 0.995 84 R CA -2.015 54.085 56.100 -0.000 0.000 0.917 84 R CB 1.747 32.047 30.300 -0.001 0.000 1.217 84 R HN 0.479 nan 8.270 nan 0.000 0.471 85 P HA 0.033 nan 4.420 nan 0.000 0.262 85 P C 0.446 177.750 177.300 0.006 0.000 1.182 85 P CA 1.695 64.799 63.100 0.005 0.000 0.761 85 P CB 0.741 32.444 31.700 0.004 0.000 0.795 86 G N 1.961 110.765 108.800 0.007 0.000 2.213 86 G HA2 -0.189 3.790 3.960 0.031 0.000 0.236 86 G HA3 -0.189 3.790 3.960 0.031 0.000 0.236 86 G C -0.037 174.865 174.900 0.002 0.000 0.991 86 G CA -0.327 44.776 45.100 0.005 0.000 0.629 86 G HN 0.499 nan 8.290 nan 0.000 0.517 87 D N 1.458 121.859 120.400 0.002 0.000 2.414 87 D HA 0.391 5.050 4.640 0.031 0.000 0.242 87 D C 0.779 177.079 176.300 -0.001 0.000 1.129 87 D CA 0.306 54.308 54.000 0.002 0.000 0.885 87 D CB 0.712 41.514 40.800 0.003 0.000 1.198 87 D HN 0.349 nan 8.370 nan 0.000 0.437 88 K N 0.660 121.060 120.400 0.001 0.000 2.298 88 K HA 0.399 4.738 4.320 0.031 0.000 0.280 88 K C -0.194 176.408 176.600 0.002 0.000 1.032 88 K CA -0.542 55.745 56.287 -0.000 0.000 0.958 88 K CB 1.036 33.538 32.500 0.004 0.000 0.978 88 K HN 0.270 nan 8.250 nan 0.000 0.472 89 V N 0.056 119.970 119.914 0.000 0.000 3.114 89 V HA 0.594 4.733 4.120 0.031 0.000 0.308 89 V C -0.785 175.313 176.094 0.007 0.000 1.168 89 V CA -1.119 61.184 62.300 0.004 0.000 1.015 89 V CB 1.764 33.587 31.823 0.001 0.000 1.050 89 V HN 0.615 nan 8.190 nan 0.000 0.433 90 I N 2.909 123.487 120.570 0.013 0.000 2.418 90 I HA 0.516 4.704 4.170 0.031 0.000 0.287 90 I C -2.562 173.563 176.117 0.013 0.000 1.008 90 I CA -2.167 59.146 61.300 0.022 0.000 1.104 90 I CB 2.676 40.699 38.000 0.039 0.000 1.264 90 I HN 0.489 nan 8.210 nan 0.000 0.438 91 P HA 0.160 nan 4.420 nan 0.000 0.268 91 P C -0.991 176.301 177.300 -0.014 0.000 1.205 91 P CA -0.043 63.066 63.100 0.015 0.000 0.771 91 P CB 0.481 32.207 31.700 0.044 0.000 0.858 92 L N 3.977 125.160 121.223 -0.067 0.000 2.295 92 L HA 0.343 4.702 4.340 0.031 0.000 0.281 92 L C 1.299 178.049 176.870 -0.200 0.000 1.018 92 L CA -0.617 54.094 54.840 -0.215 0.000 0.841 92 L CB 0.476 42.404 42.059 -0.218 0.000 1.218 92 L HN 0.417 nan 8.230 nan 0.000 0.424 93 F N 0.179 119.999 119.950 -0.216 0.000 2.407 93 F HA 0.051 4.596 4.527 0.030 0.000 0.299 93 F C 0.835 176.525 175.800 -0.184 0.000 1.097 93 F CA -0.011 57.882 58.000 -0.178 0.000 1.422 93 F CB -0.497 38.421 39.000 -0.136 0.000 1.067 93 F HN 0.234 nan 8.300 nan 0.000 0.539 94 T N 4.397 118.517 114.554 -0.724 0.000 2.753 94 T HA 0.361 4.730 4.350 0.031 0.000 0.297 94 T C -2.442 172.081 174.700 -0.295 0.000 0.981 94 T CA -1.445 60.408 62.100 -0.412 0.000 0.956 94 T CB 1.398 70.000 68.868 -0.443 0.000 0.936 94 T HN -0.086 nan 8.240 nan 0.000 0.463 95 P HA 0.220 nan 4.420 nan 0.000 0.275 95 P C -0.654 176.583 177.300 -0.105 0.000 1.266 95 P CA -0.580 62.438 63.100 -0.136 0.000 0.793 95 P CB 0.594 32.227 31.700 -0.113 0.000 1.074 96 Q N 0.005 119.762 119.800 -0.073 0.000 3.021 96 Q HA 0.229 4.588 4.340 0.031 0.000 0.234 96 Q C 0.604 176.581 176.000 -0.038 0.000 0.930 96 Q CA -0.425 55.354 55.803 -0.041 0.000 0.714 96 Q CB 0.044 28.775 28.738 -0.011 0.000 1.325 96 Q HN 0.641 nan 8.270 nan 0.000 0.473 97 C N 0.826 120.097 119.300 -0.048 0.000 2.435 97 C HA 0.326 4.805 4.460 0.031 0.000 0.279 97 C C 1.676 176.646 174.990 -0.034 0.000 1.321 97 C CA 0.987 59.976 59.018 -0.049 0.000 1.752 97 C CB -0.990 26.713 27.740 -0.061 0.000 1.959 97 C HN 1.057 nan 8.230 nan 0.000 0.500 98 G N 0.406 109.194 108.800 -0.020 0.000 2.176 98 G HA2 -0.268 3.711 3.960 0.031 0.000 0.253 98 G HA3 -0.268 3.711 3.960 0.031 0.000 0.253 98 G C 0.859 175.754 174.900 -0.009 0.000 0.979 98 G CA 0.744 45.839 45.100 -0.008 0.000 0.641 98 G HN 0.617 nan 8.290 nan 0.000 0.530 99 K N -0.587 119.802 120.400 -0.018 0.000 2.464 99 K HA 0.240 4.579 4.320 0.031 0.000 0.206 99 K C 1.606 178.197 176.600 -0.016 0.000 1.186 99 K CA 0.458 56.734 56.287 -0.019 0.000 0.990 99 K CB 0.723 33.205 32.500 -0.031 0.000 1.003 99 K HN 0.683 nan 8.250 nan 0.000 0.562 100 C N 1.091 120.380 119.300 -0.018 0.000 2.480 100 C HA 0.300 4.779 4.460 0.031 0.000 0.358 100 C C 2.054 177.047 174.990 0.004 0.000 1.309 100 C CA -0.749 58.259 59.018 -0.017 0.000 2.465 100 C CB 1.035 28.754 27.740 -0.035 0.000 2.379 100 C HN 0.558 nan 8.230 nan 0.000 0.642 101 R N 1.054 121.560 120.500 0.009 0.000 2.105 101 R HA -0.067 4.291 4.340 0.031 0.000 0.239 101 R C 1.371 177.708 176.300 0.062 0.000 1.135 101 R CA 2.117 58.238 56.100 0.035 0.000 0.967 101 R CB -0.875 29.443 30.300 0.030 0.000 0.861 101 R HN 0.636 nan 8.270 nan 0.000 0.442 102 V N 1.024 120.958 119.914 0.034 0.000 2.323 102 V HA -0.244 3.894 4.120 0.031 0.000 0.244 102 V C 2.667 178.805 176.094 0.073 0.000 1.041 102 V CA 1.660 63.985 62.300 0.042 0.000 1.025 102 V CB -0.499 31.331 31.823 0.013 0.000 0.656 102 V HN 0.532 nan 8.190 nan 0.000 0.451 103 C N -0.025 119.300 119.300 0.042 0.000 2.422 103 C HA -0.128 4.350 4.460 0.031 0.000 0.279 103 C C 2.594 177.621 174.990 0.061 0.000 1.305 103 C CA 0.898 59.943 59.018 0.045 0.000 1.757 103 C CB -1.080 26.670 27.740 0.016 0.000 1.962 103 C HN 0.530 nan 8.230 nan 0.000 0.499 104 K N -0.702 119.736 120.400 0.063 0.000 2.418 104 K HA -0.020 4.319 4.320 0.031 0.000 0.195 104 K C 0.807 177.454 176.600 0.078 0.000 1.035 104 K CA 0.194 56.514 56.287 0.056 0.000 1.003 104 K CB -0.103 32.419 32.500 0.037 0.000 0.793 104 K HN 0.606 nan 8.250 nan 0.000 0.494 105 H N 1.306 120.387 119.070 0.018 0.000 2.646 105 H HA 0.066 4.641 4.556 0.033 0.000 0.325 105 H C -2.033 173.310 175.328 0.026 0.000 1.075 105 H CA -1.936 54.124 56.048 0.021 0.000 1.421 105 H CB 1.694 31.470 29.762 0.023 0.000 1.461 105 H HN -0.152 nan 8.280 nan 0.000 0.525 106 P HA -0.118 nan 4.420 nan 0.000 0.218 106 P C 0.533 177.921 177.300 0.147 0.000 1.148 106 P CA 1.377 64.480 63.100 0.005 0.000 0.822 106 P CB 0.372 32.033 31.700 -0.064 0.000 0.784 107 E N -0.786 119.635 120.200 0.369 0.000 2.251 107 E HA 0.160 4.529 4.350 0.031 0.000 0.194 107 E C 1.429 178.129 176.600 0.167 0.000 0.964 107 E CA 0.032 56.575 56.400 0.239 0.000 0.868 107 E CB -0.483 29.348 29.700 0.218 0.000 0.828 107 E HN 0.088 nan 8.360 nan 0.000 0.481 108 G N 2.090 110.996 108.800 0.177 0.000 2.527 108 G HA2 0.081 4.060 3.960 0.031 0.000 0.248 108 G HA3 0.081 4.060 3.960 0.031 0.000 0.248 108 G C 0.390 175.347 174.900 0.095 0.000 1.231 108 G CA -0.172 44.954 45.100 0.042 0.000 0.838 108 G HN 0.242 nan 8.290 nan 0.000 0.570 109 N N -0.099 118.666 118.700 0.109 0.000 2.067 109 N HA 0.009 4.768 4.740 0.031 0.000 0.227 109 N C -0.110 175.508 175.510 0.180 0.000 1.348 109 N CA -0.449 52.684 53.050 0.139 0.000 0.879 109 N CB 0.282 38.867 38.487 0.164 0.000 1.109 109 N HN 0.290 nan 8.380 nan 0.000 0.501 110 F N 3.405 123.354 119.950 -0.001 0.000 2.626 110 F HA 0.332 4.880 4.527 0.035 0.000 0.353 110 F C 0.583 176.371 175.800 -0.019 0.000 1.230 110 F CA -1.570 56.424 58.000 -0.011 0.000 1.298 110 F CB -0.711 38.282 39.000 -0.012 0.000 1.670 110 F HN 0.117 nan 8.300 nan 0.000 0.633 111 C N 5.434 124.654 119.300 -0.134 0.000 2.563 111 C HA -0.022 4.457 4.460 0.031 0.000 0.411 111 C C 2.018 176.823 174.990 -0.308 0.000 1.386 111 C CA -0.276 58.641 59.018 -0.169 0.000 1.703 111 C CB -0.682 26.982 27.740 -0.127 0.000 2.596 111 C HN 0.881 nan 8.230 nan 0.000 0.605 112 L N 4.379 125.477 121.223 -0.209 0.000 2.456 112 L HA -0.038 4.321 4.340 0.031 0.000 0.224 112 L C 2.074 178.826 176.870 -0.196 0.000 1.148 112 L CA 0.989 55.702 54.840 -0.211 0.000 0.825 112 L CB -0.473 41.514 42.059 -0.119 0.000 0.937 112 L HN 0.701 nan 8.230 nan 0.000 0.450 113 K N 0.671 120.965 120.400 -0.176 0.000 2.444 113 K HA 0.042 4.380 4.320 0.031 0.000 0.193 113 K C 0.267 176.767 176.600 -0.167 0.000 1.024 113 K CA -0.095 56.105 56.287 -0.144 0.000 1.077 113 K CB -0.891 31.542 32.500 -0.112 0.000 0.833 113 K HN 0.498 nan 8.250 nan 0.000 0.517 114 N N 0.948 119.496 118.700 -0.253 0.000 2.374 114 N HA -0.105 4.654 4.740 0.031 0.000 0.241 114 N C -0.002 175.416 175.510 -0.154 0.000 1.262 114 N CA 0.095 53.000 53.050 -0.242 0.000 0.880 114 N CB 0.509 38.724 38.487 -0.454 0.000 1.105 114 N HN -0.192 nan 8.380 nan 0.000 0.438 115 D N 0.501 120.849 120.400 -0.087 0.000 2.525 115 D HA 0.197 4.856 4.640 0.031 0.000 0.229 115 D C 0.271 176.562 176.300 -0.015 0.000 1.202 115 D CA -0.132 53.840 54.000 -0.046 0.000 0.828 115 D CB -0.033 40.748 40.800 -0.032 0.000 1.008 115 D HN 0.525 nan 8.370 nan 0.000 0.493 116 L N -0.652 120.587 121.223 0.025 0.000 2.286 116 L HA 0.171 4.530 4.340 0.031 0.000 0.203 116 L C 2.325 179.282 176.870 0.145 0.000 1.068 116 L CA 0.742 55.650 54.840 0.113 0.000 0.811 116 L CB -0.524 41.709 42.059 0.291 0.000 0.989 116 L HN -0.048 nan 8.230 nan 0.000 0.467 117 S N -0.747 115.059 115.700 0.177 0.000 2.368 117 S HA 0.004 4.493 4.470 0.031 0.000 0.225 117 S C 0.993 175.639 174.600 0.076 0.000 1.030 117 S CA 1.279 59.574 58.200 0.158 0.000 0.999 117 S CB -0.106 63.185 63.200 0.151 0.000 0.844 117 S HN 0.235 nan 8.310 nan 0.000 0.459 118 M N 1.553 121.179 119.600 0.044 0.000 2.073 118 M HA 0.255 4.754 4.480 0.031 0.000 0.218 118 M C -2.887 173.425 176.300 0.020 0.000 0.949 118 M CA -1.353 53.963 55.300 0.027 0.000 0.722 118 M CB 2.099 34.710 32.600 0.017 0.000 1.762 118 M HN -0.059 nan 8.290 nan 0.000 0.348 119 P HA 0.124 nan 4.420 nan 0.000 0.267 119 P C -0.301 177.012 177.300 0.022 0.000 1.205 119 P CA 0.145 63.263 63.100 0.029 0.000 0.765 119 P CB 1.075 32.805 31.700 0.050 0.000 0.828 120 R N 1.992 122.513 120.500 0.035 0.000 2.225 120 R HA 0.185 4.543 4.340 0.031 0.000 0.194 120 R C 1.263 177.632 176.300 0.115 0.000 0.957 120 R CA 0.495 56.628 56.100 0.055 0.000 1.042 120 R CB -0.132 30.201 30.300 0.055 0.000 1.004 120 R HN 0.762 nan 8.270 nan 0.000 0.509 121 G N 2.342 111.225 108.800 0.140 0.000 2.246 121 G HA2 -0.288 3.691 3.960 0.031 0.000 0.273 121 G HA3 -0.288 3.691 3.960 0.031 0.000 0.273 121 G C 0.112 175.237 174.900 0.375 0.000 1.055 121 G CA 0.792 46.061 45.100 0.281 0.000 0.851 121 G HN 0.472 nan 8.290 nan 0.000 0.500 122 T N -3.656 110.997 114.554 0.164 0.000 2.831 122 T HA 0.801 5.170 4.350 0.031 0.000 0.287 122 T C 0.679 175.250 174.700 -0.214 0.000 1.070 122 T CA -1.114 60.979 62.100 -0.011 0.000 1.010 122 T CB 1.625 70.500 68.868 0.011 0.000 1.264 122 T HN 0.143 nan 8.240 nan 0.000 0.532 123 M N 1.342 120.721 119.600 -0.367 0.000 2.103 123 M HA 0.228 4.727 4.480 0.031 0.000 0.291 123 M C 1.769 177.985 176.300 -0.140 0.000 1.216 123 M CA -0.236 54.891 55.300 -0.289 0.000 1.132 123 M CB 0.096 32.528 32.600 -0.280 0.000 1.396 123 M HN 0.727 nan 8.290 nan 0.000 0.479 124 Q N 1.070 120.807 119.800 -0.106 0.000 2.181 124 Q HA -0.182 4.177 4.340 0.031 0.000 0.205 124 Q C 1.015 176.979 176.000 -0.060 0.000 0.980 124 Q CA 1.724 57.483 55.803 -0.073 0.000 0.862 124 Q CB -0.487 28.212 28.738 -0.064 0.000 0.905 124 Q HN 0.720 nan 8.270 nan 0.000 0.429 125 D N -1.186 119.176 120.400 -0.063 0.000 2.336 125 D HA 0.028 4.687 4.640 0.031 0.000 0.229 125 D C 1.013 177.289 176.300 -0.040 0.000 1.061 125 D CA 0.801 54.774 54.000 -0.046 0.000 0.875 125 D CB -0.247 40.528 40.800 -0.042 0.000 0.904 125 D HN 0.272 nan 8.370 nan 0.000 0.525 126 G N -0.065 108.709 108.800 -0.044 0.000 2.143 126 G HA2 -0.252 3.727 3.960 0.031 0.000 0.249 126 G HA3 -0.252 3.727 3.960 0.031 0.000 0.249 126 G C 0.409 175.297 174.900 -0.020 0.000 0.981 126 G CA 0.757 45.844 45.100 -0.021 0.000 0.665 126 G HN 0.865 nan 8.290 nan 0.000 0.528 127 T N -2.707 111.817 114.554 -0.050 0.000 2.910 127 T HA 0.784 5.153 4.350 0.031 0.000 0.287 127 T C -0.110 174.542 174.700 -0.079 0.000 1.050 127 T CA 0.283 62.356 62.100 -0.045 0.000 1.011 127 T CB 2.253 71.097 68.868 -0.039 0.000 1.195 127 T HN 1.169 nan 8.240 nan 0.000 0.540 128 S N -0.795 114.892 115.700 -0.021 0.000 2.501 128 S HA 0.464 4.953 4.470 0.031 0.000 0.301 128 S C 0.596 175.240 174.600 0.073 0.000 1.096 128 S CA -0.951 57.301 58.200 0.087 0.000 1.063 128 S CB 1.036 64.337 63.200 0.168 0.000 1.042 128 S HN 0.652 nan 8.310 nan 0.000 0.494 129 R N 2.043 122.610 120.500 0.112 0.000 2.334 129 R HA 0.219 4.578 4.340 0.031 0.000 0.216 129 R C -0.912 175.241 176.300 -0.245 0.000 0.905 129 R CA 0.264 56.271 56.100 -0.154 0.000 1.064 129 R CB -0.398 29.732 30.300 -0.285 0.000 1.046 129 R HN 0.501 nan 8.270 nan 0.000 0.508 130 F N -0.041 119.946 119.950 0.063 0.000 2.495 130 F HA 0.395 4.940 4.527 0.031 0.000 0.327 130 F C 0.490 176.281 175.800 -0.015 0.000 1.103 130 F CA -0.668 57.316 58.000 -0.026 0.000 0.949 130 F CB 1.942 40.860 39.000 -0.137 0.000 1.142 130 F HN -0.330 nan 8.300 nan 0.000 0.457 131 T N 1.382 116.057 114.554 0.202 0.000 2.900 131 T HA 0.541 4.910 4.350 0.031 0.000 0.295 131 T C -1.578 173.194 174.700 0.119 0.000 1.044 131 T CA -0.688 61.489 62.100 0.128 0.000 0.995 131 T CB 1.870 70.797 68.868 0.099 0.000 1.072 131 T HN 0.753 nan 8.240 nan 0.000 0.473 132 C N 3.430 122.808 119.300 0.129 0.000 2.607 132 C HA 0.559 5.038 4.460 0.031 0.000 0.350 132 C C 0.367 175.520 174.990 0.272 0.000 1.101 132 C CA -0.540 58.584 59.018 0.176 0.000 1.282 132 C CB -0.488 27.323 27.740 0.118 0.000 1.825 132 C HN 1.069 nan 8.230 nan 0.000 0.460 133 R N 4.037 124.660 120.500 0.206 0.000 3.525 133 R HA -0.190 4.168 4.340 0.031 0.000 0.276 133 R C 1.160 177.537 176.300 0.128 0.000 1.116 133 R CA 1.116 57.312 56.100 0.158 0.000 0.745 133 R CB -2.017 28.378 30.300 0.159 0.000 1.185 133 R HN 2.089 nan 8.270 nan 0.000 0.454 134 G N -0.726 108.143 108.800 0.115 0.000 2.179 134 G HA2 -0.344 3.634 3.960 0.031 0.000 0.260 134 G HA3 -0.344 3.634 3.960 0.031 0.000 0.260 134 G C -0.048 174.913 174.900 0.102 0.000 0.977 134 G CA 0.771 45.925 45.100 0.090 0.000 0.641 134 G HN 0.269 nan 8.290 nan 0.000 0.533 135 K N 0.967 121.456 120.400 0.148 0.000 2.244 135 K HA 0.488 4.826 4.320 0.031 0.000 0.260 135 K C -2.810 173.862 176.600 0.120 0.000 0.951 135 K CA -2.134 54.243 56.287 0.151 0.000 0.826 135 K CB 2.406 35.056 32.500 0.250 0.000 1.108 135 K HN 0.011 nan 8.250 nan 0.000 0.433 136 P HA 0.119 nan 4.420 nan 0.000 0.268 136 P C -0.308 176.991 177.300 -0.002 0.000 1.204 136 P CA -0.048 63.074 63.100 0.036 0.000 0.768 136 P CB 0.416 32.113 31.700 -0.005 0.000 0.842 137 I N 2.908 123.481 120.570 0.005 0.000 2.493 137 I HA 0.286 4.475 4.170 0.031 0.000 0.298 137 I C 0.832 176.962 176.117 0.022 0.000 0.998 137 I CA -0.849 60.424 61.300 -0.046 0.000 1.137 137 I CB 0.819 38.741 38.000 -0.131 0.000 1.310 137 I HN 0.418 nan 8.210 nan 0.000 0.445 138 H N 4.215 123.345 119.070 0.100 0.000 2.690 138 H HA 0.238 4.813 4.556 0.033 0.000 0.365 138 H C 0.245 175.714 175.328 0.236 0.000 1.142 138 H CA 0.271 56.445 56.048 0.209 0.000 1.417 138 H CB 0.582 30.439 29.762 0.158 0.000 1.446 138 H HN 0.407 nan 8.280 nan 0.000 0.599 139 H N 0.794 120.095 119.070 0.384 0.000 2.505 139 H HA 0.146 4.720 4.556 0.031 0.000 0.358 139 H C -0.762 174.776 175.328 0.350 0.000 1.304 139 H CA -0.216 56.059 56.048 0.378 0.000 1.393 139 H CB 1.101 31.037 29.762 0.290 0.000 1.591 139 H HN 0.374 nan 8.280 nan 0.000 0.595 140 F N 1.389 121.485 119.950 0.244 0.000 2.539 140 F HA 0.185 4.730 4.527 0.029 0.000 0.328 140 F C -0.067 175.800 175.800 0.112 0.000 1.148 140 F CA -0.930 57.144 58.000 0.122 0.000 0.940 140 F CB 0.080 39.107 39.000 0.045 0.000 1.194 140 F HN 0.552 nan 8.300 nan 0.000 0.438 141 L N 6.067 127.078 121.223 -0.354 0.000 3.976 141 L HA -0.287 4.071 4.340 0.031 0.000 0.418 141 L C 1.200 178.025 176.870 -0.074 0.000 1.177 141 L CA 0.878 55.523 54.840 -0.324 0.000 0.968 141 L CB -2.050 39.643 42.059 -0.610 0.000 1.933 141 L HN 1.201 nan 8.230 nan 0.000 0.976 142 G N -1.099 107.718 108.800 0.029 0.000 2.166 142 G HA2 -0.393 3.586 3.960 0.031 0.000 0.260 142 G HA3 -0.393 3.586 3.960 0.031 0.000 0.260 142 G C 0.691 175.659 174.900 0.113 0.000 0.986 142 G CA 1.452 46.587 45.100 0.059 0.000 0.683 142 G HN 0.726 nan 8.290 nan 0.000 0.527 143 T N -4.664 109.979 114.554 0.148 0.000 3.221 143 T HA 0.450 4.819 4.350 0.031 0.000 0.250 143 T C 1.220 176.047 174.700 0.211 0.000 0.988 143 T CA 1.172 63.366 62.100 0.156 0.000 1.163 143 T CB 0.140 69.085 68.868 0.129 0.000 1.098 143 T HN 1.334 nan 8.240 nan 0.000 0.422 144 S N 2.080 117.916 115.700 0.227 0.000 3.436 144 S HA -0.140 4.349 4.470 0.031 0.000 0.393 144 S C 0.941 175.605 174.600 0.107 0.000 0.914 144 S CA 0.751 59.059 58.200 0.180 0.000 1.317 144 S CB -1.809 61.550 63.200 0.266 0.000 0.920 144 S HN 1.078 nan 8.310 nan 0.000 0.564 145 T N -2.513 112.058 114.554 0.028 0.000 3.081 145 T HA 0.216 4.585 4.350 0.031 0.000 0.250 145 T C 0.452 175.298 174.700 0.244 0.000 1.100 145 T CA 0.040 62.182 62.100 0.071 0.000 1.038 145 T CB -0.185 68.722 68.868 0.065 0.000 0.962 145 T HN 0.332 nan 8.240 nan 0.000 0.516 146 F N 2.917 122.949 119.950 0.136 0.000 2.733 146 F HA 0.665 5.211 4.527 0.031 0.000 0.344 146 F C 0.766 176.645 175.800 0.133 0.000 1.179 146 F CA -1.516 56.615 58.000 0.219 0.000 1.316 146 F CB -1.133 37.948 39.000 0.136 0.000 1.577 146 F HN 0.174 nan 8.300 nan 0.000 0.591 147 S N -0.374 115.391 115.700 0.109 0.000 2.537 147 S HA 0.228 4.716 4.470 0.031 0.000 0.271 147 S C 0.679 175.020 174.600 -0.431 0.000 1.148 147 S CA -0.504 57.654 58.200 -0.071 0.000 0.868 147 S CB 1.564 64.735 63.200 -0.048 0.000 1.115 147 S HN 0.248 nan 8.310 nan 0.000 0.461 148 Q N 1.199 120.774 119.800 -0.374 0.000 2.181 148 Q HA -0.008 4.351 4.340 0.031 0.000 0.205 148 Q C -0.703 174.872 176.000 -0.708 0.000 0.980 148 Q CA 1.531 56.931 55.803 -0.671 0.000 0.862 148 Q CB -0.011 28.591 28.738 -0.225 0.000 0.905 148 Q HN 0.701 nan 8.270 nan 0.000 0.429 149 Y N -1.712 118.471 120.300 -0.194 0.000 2.477 149 Y HA 0.369 4.938 4.550 0.031 0.000 0.347 149 Y C 0.078 176.003 175.900 0.043 0.000 0.981 149 Y CA -0.640 57.403 58.100 -0.095 0.000 1.033 149 Y CB 2.200 40.638 38.460 -0.036 0.000 1.245 149 Y HN -0.328 nan 8.280 nan 0.000 0.455 150 T N 1.522 116.186 114.554 0.183 0.000 2.901 150 T HA 0.793 5.162 4.350 0.031 0.000 0.293 150 T C -1.801 172.966 174.700 0.111 0.000 1.084 150 T CA -0.571 61.672 62.100 0.237 0.000 1.008 150 T CB 1.168 70.175 68.868 0.231 0.000 1.170 150 T HN 0.342 nan 8.240 nan 0.000 0.509 151 V N 3.371 123.308 119.914 0.038 0.000 2.487 151 V HA 0.744 4.883 4.120 0.031 0.000 0.298 151 V C -0.148 175.969 176.094 0.039 0.000 1.028 151 V CA -0.692 61.606 62.300 -0.002 0.000 0.860 151 V CB 1.292 33.065 31.823 -0.084 0.000 0.991 151 V HN 0.848 nan 8.190 nan 0.000 0.427 152 V N 0.332 120.261 119.914 0.024 0.000 2.962 152 V HA 0.672 4.811 4.120 0.031 0.000 0.313 152 V C -0.429 175.661 176.094 -0.006 0.000 1.099 152 V CA -0.856 61.458 62.300 0.022 0.000 0.971 152 V CB 2.172 34.016 31.823 0.035 0.000 1.028 152 V HN 0.736 nan 8.190 nan 0.000 0.430 153 D N 1.940 122.328 120.400 -0.019 0.000 2.399 153 D HA 0.053 4.711 4.640 0.031 0.000 0.241 153 D C 0.934 177.232 176.300 -0.003 0.000 1.133 153 D CA 0.542 54.533 54.000 -0.015 0.000 0.890 153 D CB 1.890 42.670 40.800 -0.034 0.000 1.201 153 D HN 0.948 nan 8.370 nan 0.000 0.432 154 E N 1.546 121.757 120.200 0.017 0.000 2.130 154 E HA -0.212 4.157 4.350 0.031 0.000 0.196 154 E C 1.976 178.574 176.600 -0.003 0.000 0.998 154 E CA 1.022 57.434 56.400 0.021 0.000 0.806 154 E CB -0.070 29.666 29.700 0.061 0.000 0.738 154 E HN 0.631 nan 8.360 nan 0.000 0.459 155 I N -1.779 118.779 120.570 -0.020 0.000 3.083 155 I HA -0.036 4.153 4.170 0.031 0.000 0.273 155 I C 1.026 177.114 176.117 -0.048 0.000 1.297 155 I CA 0.794 62.072 61.300 -0.037 0.000 1.452 155 I CB 0.239 38.207 38.000 -0.053 0.000 1.078 155 I HN -0.124 nan 8.210 nan 0.000 0.484 156 S N 0.681 116.356 115.700 -0.042 0.000 2.588 156 S HA 0.427 4.916 4.470 0.031 0.000 0.245 156 S C -0.104 174.476 174.600 -0.034 0.000 1.021 156 S CA -0.306 57.864 58.200 -0.050 0.000 1.006 156 S CB 0.543 63.719 63.200 -0.040 0.000 0.830 156 S HN 0.339 nan 8.310 nan 0.000 0.468 157 V N 0.838 120.737 119.914 -0.026 0.000 2.932 157 V HA 0.886 5.025 4.120 0.031 0.000 0.307 157 V C -1.664 174.424 176.094 -0.010 0.000 1.147 157 V CA -0.653 61.639 62.300 -0.014 0.000 0.951 157 V CB 1.794 33.616 31.823 -0.001 0.000 1.031 157 V HN 0.230 nan 8.190 nan 0.000 0.426 158 A N 5.396 128.213 122.820 -0.005 0.000 2.355 158 A HA 0.740 5.079 4.320 0.031 0.000 0.317 158 A C -0.535 177.054 177.584 0.009 0.000 1.094 158 A CA -0.805 51.235 52.037 0.004 0.000 0.764 158 A CB 1.419 20.425 19.000 0.011 0.000 1.230 158 A HN 0.962 nan 8.150 nan 0.000 0.448 159 K N 2.402 122.808 120.400 0.010 0.000 2.298 159 K HA 0.510 4.848 4.320 0.031 0.000 0.280 159 K C -0.419 176.190 176.600 0.014 0.000 1.032 159 K CA -0.099 56.194 56.287 0.010 0.000 0.958 159 K CB 0.216 32.722 32.500 0.010 0.000 0.978 159 K HN 0.706 nan 8.250 nan 0.000 0.472 160 I N -0.754 119.825 120.570 0.014 0.000 3.108 160 I HA 0.373 4.562 4.170 0.031 0.000 0.312 160 I C -0.396 175.730 176.117 0.015 0.000 1.095 160 I CA -1.246 60.064 61.300 0.018 0.000 1.000 160 I CB 1.474 39.487 38.000 0.021 0.000 1.229 160 I HN 0.488 nan 8.210 nan 0.000 0.454 161 D N 2.094 122.504 120.400 0.018 0.000 2.583 161 D HA 0.024 4.683 4.640 0.031 0.000 0.232 161 D C 1.097 177.404 176.300 0.012 0.000 1.128 161 D CA 0.790 54.798 54.000 0.014 0.000 0.859 161 D CB 1.707 42.516 40.800 0.015 0.000 1.169 161 D HN 0.747 nan 8.370 nan 0.000 0.481 162 A N 3.875 126.699 122.820 0.007 0.000 2.070 162 A HA -0.002 4.337 4.320 0.031 0.000 0.220 162 A C 1.851 179.439 177.584 0.006 0.000 1.159 162 A CA 1.605 53.646 52.037 0.006 0.000 0.656 162 A CB -0.147 18.855 19.000 0.003 0.000 0.800 162 A HN 0.611 nan 8.150 nan 0.000 0.453 163 A N 0.165 122.989 122.820 0.006 0.000 2.307 163 A HA 0.403 4.742 4.320 0.031 0.000 0.218 163 A C 1.178 178.772 177.584 0.016 0.000 1.228 163 A CA 0.539 52.579 52.037 0.005 0.000 0.857 163 A CB -0.596 18.401 19.000 -0.006 0.000 0.897 163 A HN 0.640 nan 8.150 nan 0.000 0.495 164 S N 1.129 116.846 115.700 0.028 0.000 2.580 164 S HA 0.475 4.964 4.470 0.031 0.000 0.274 164 S C -2.777 171.854 174.600 0.052 0.000 1.329 164 S CA -1.411 56.823 58.200 0.057 0.000 1.036 164 S CB 0.697 63.940 63.200 0.073 0.000 0.919 164 S HN 0.219 nan 8.310 nan 0.000 0.515 165 P HA 0.252 nan 4.420 nan 0.000 0.284 165 P C 0.564 177.879 177.300 0.024 0.000 1.343 165 P CA -0.469 62.665 63.100 0.057 0.000 0.826 165 P CB 0.528 32.284 31.700 0.092 0.000 0.956 166 L N 2.261 123.494 121.223 0.015 0.000 2.191 166 L HA -0.173 4.186 4.340 0.031 0.000 0.212 166 L C 1.690 178.562 176.870 0.003 0.000 1.103 166 L CA 1.584 56.428 54.840 0.006 0.000 0.769 166 L CB -0.677 41.390 42.059 0.014 0.000 0.908 166 L HN 0.269 nan 8.230 nan 0.000 0.438 167 E N 0.018 120.223 120.200 0.008 0.000 2.418 167 E HA -0.120 4.249 4.350 0.031 0.000 0.197 167 E C 1.802 178.390 176.600 -0.021 0.000 1.026 167 E CA 0.704 57.108 56.400 0.006 0.000 0.862 167 E CB 0.107 29.815 29.700 0.014 0.000 0.799 167 E HN 0.436 nan 8.360 nan 0.000 0.518 168 K N -0.456 119.911 120.400 -0.056 0.000 2.286 168 K HA 0.063 4.402 4.320 0.031 0.000 0.203 168 K C 1.905 178.357 176.600 -0.247 0.000 1.078 168 K CA 0.839 57.039 56.287 -0.145 0.000 0.957 168 K CB 0.278 32.681 32.500 -0.161 0.000 1.018 168 K HN 0.097 nan 8.250 nan 0.000 0.484 169 V N 0.708 120.476 119.914 -0.244 0.000 3.141 169 V HA -0.165 3.974 4.120 0.031 0.000 0.265 169 V C 2.339 178.375 176.094 -0.096 0.000 1.126 169 V CA 1.084 63.236 62.300 -0.247 0.000 1.141 169 V CB -1.598 30.120 31.823 -0.176 0.000 0.743 169 V HN 0.459 nan 8.190 nan 0.000 0.492 170 C N 0.034 119.307 119.300 -0.045 0.000 2.403 170 C HA -0.141 4.338 4.460 0.031 0.000 0.279 170 C C 2.411 177.419 174.990 0.029 0.000 1.269 170 C CA 0.889 59.913 59.018 0.010 0.000 1.774 170 C CB -1.997 25.760 27.740 0.029 0.000 1.993 170 C HN 0.578 nan 8.230 nan 0.000 0.496 171 L N 0.510 121.734 121.223 0.002 0.000 2.265 171 L HA -0.038 4.321 4.340 0.031 0.000 0.215 171 L C 2.683 179.636 176.870 0.138 0.000 1.117 171 L CA 1.258 56.132 54.840 0.057 0.000 0.782 171 L CB -0.506 41.569 42.059 0.027 0.000 0.914 171 L HN 0.340 nan 8.230 nan 0.000 0.441 172 I N -0.140 120.490 120.570 0.101 0.000 2.756 172 I HA -0.139 4.050 4.170 0.031 0.000 0.262 172 I C 2.391 178.679 176.117 0.285 0.000 1.225 172 I CA 0.931 62.338 61.300 0.177 0.000 1.472 172 I CB -0.490 37.565 38.000 0.092 0.000 1.094 172 I HN 0.238 nan 8.210 nan 0.000 0.454 173 G N -0.826 108.122 108.800 0.246 0.000 2.534 173 G HA2 -0.165 3.814 3.960 0.031 0.000 0.217 173 G HA3 -0.165 3.814 3.960 0.031 0.000 0.217 173 G C 1.213 176.413 174.900 0.500 0.000 1.128 173 G CA 0.914 46.191 45.100 0.294 0.000 0.784 173 G HN 0.504 nan 8.290 nan 0.000 0.542 174 C N -2.562 117.028 119.300 0.485 0.000 3.273 174 C HA 0.453 4.931 4.460 0.031 0.000 0.294 174 C C 2.836 178.069 174.990 0.405 0.000 2.302 174 C CA 1.481 60.874 59.018 0.624 0.000 1.481 174 C CB -0.400 27.592 27.740 0.419 0.000 1.652 174 C HN 0.315 nan 8.230 nan 0.000 0.650 175 G N 0.203 109.149 108.800 0.244 0.000 2.402 175 G HA2 -0.096 3.883 3.960 0.031 0.000 0.216 175 G HA3 -0.096 3.883 3.960 0.031 0.000 0.216 175 G C 1.331 176.299 174.900 0.114 0.000 1.162 175 G CA 1.317 46.519 45.100 0.170 0.000 0.777 175 G HN 0.595 nan 8.290 nan 0.000 0.539 176 F N 2.353 122.318 119.950 0.025 0.000 2.075 176 F HA -0.083 4.464 4.527 0.033 0.000 0.297 176 F C 2.890 178.646 175.800 -0.074 0.000 1.113 176 F CA 2.018 59.983 58.000 -0.058 0.000 1.218 176 F CB -0.372 38.541 39.000 -0.144 0.000 0.984 176 F HN 0.148 nan 8.300 nan 0.000 0.472 177 S N -0.238 115.363 115.700 -0.165 0.000 2.368 177 S HA -0.193 4.296 4.470 0.031 0.000 0.225 177 S C 1.939 176.390 174.600 -0.249 0.000 1.030 177 S CA 1.731 59.744 58.200 -0.311 0.000 0.999 177 S CB -0.807 62.107 63.200 -0.478 0.000 0.844 177 S HN 0.506 nan 8.310 nan 0.000 0.459 178 T N 1.655 116.117 114.554 -0.154 0.000 2.652 178 T HA -0.077 4.291 4.350 0.031 0.000 0.267 178 T C 2.080 176.718 174.700 -0.104 0.000 1.039 178 T CA 1.513 63.586 62.100 -0.045 0.000 1.153 178 T CB -0.927 68.037 68.868 0.161 0.000 0.863 178 T HN 0.556 nan 8.240 nan 0.000 0.428 179 G N -0.524 108.191 108.800 -0.141 0.000 2.404 179 G HA2 -0.191 3.787 3.960 0.031 0.000 0.215 179 G HA3 -0.191 3.787 3.960 0.031 0.000 0.215 179 G C 1.402 176.139 174.900 -0.271 0.000 1.174 179 G CA 0.548 45.540 45.100 -0.179 0.000 0.780 179 G HN 0.501 nan 8.290 nan 0.000 0.537 180 Y N 1.798 121.762 120.300 -0.560 0.000 2.128 180 Y HA -0.078 4.491 4.550 0.031 0.000 0.284 180 Y C 2.853 178.544 175.900 -0.349 0.000 1.154 180 Y CA 1.889 59.651 58.100 -0.563 0.000 1.149 180 Y CB -0.457 37.371 38.460 -1.053 0.000 0.976 180 Y HN 0.145 nan 8.280 nan 0.000 0.505 181 G N -1.450 107.258 108.800 -0.153 0.000 2.422 181 G HA2 -0.239 3.739 3.960 0.031 0.000 0.218 181 G HA3 -0.239 3.739 3.960 0.031 0.000 0.218 181 G C 1.838 176.512 174.900 -0.378 0.000 1.146 181 G CA 1.024 45.844 45.100 -0.467 0.000 0.769 181 G HN 0.434 nan 8.290 nan 0.000 0.547 182 S N 0.982 116.539 115.700 -0.239 0.000 2.387 182 S HA -0.086 4.403 4.470 0.031 0.000 0.230 182 S C 2.724 177.322 174.600 -0.004 0.000 1.035 182 S CA 1.350 59.503 58.200 -0.079 0.000 1.014 182 S CB -0.316 62.895 63.200 0.018 0.000 0.836 182 S HN 0.611 nan 8.310 nan 0.000 0.466 183 A N 0.697 123.381 122.820 -0.228 0.000 1.854 183 A HA 0.052 4.391 4.320 0.031 0.000 0.214 183 A C 2.290 179.725 177.584 -0.250 0.000 1.192 183 A CA 1.298 53.185 52.037 -0.250 0.000 0.611 183 A CB -0.671 18.032 19.000 -0.495 0.000 0.832 183 A HN 0.348 nan 8.150 nan 0.000 0.442 184 V N -0.579 119.121 119.914 -0.356 0.000 2.788 184 V HA -0.035 4.104 4.120 0.031 0.000 0.251 184 V C 2.317 178.279 176.094 -0.221 0.000 1.068 184 V CA 2.116 64.231 62.300 -0.308 0.000 1.090 184 V CB -0.223 31.375 31.823 -0.374 0.000 0.710 184 V HN 0.617 nan 8.190 nan 0.000 0.467 185 K N -0.778 119.468 120.400 -0.257 0.000 2.306 185 K HA 0.084 4.423 4.320 0.031 0.000 0.200 185 K C 1.894 178.396 176.600 -0.163 0.000 1.083 185 K CA 0.580 56.726 56.287 -0.234 0.000 0.959 185 K CB 0.618 32.859 32.500 -0.430 0.000 0.994 185 K HN 0.204 nan 8.250 nan 0.000 0.492 186 V N 1.046 120.871 119.914 -0.148 0.000 2.300 186 V HA -0.046 4.093 4.120 0.031 0.000 0.241 186 V C 2.274 178.362 176.094 -0.010 0.000 1.034 186 V CA 1.950 64.209 62.300 -0.068 0.000 1.021 186 V CB -0.287 31.507 31.823 -0.049 0.000 0.662 186 V HN 0.393 nan 8.190 nan 0.000 0.458 187 A N -1.162 121.674 122.820 0.027 0.000 1.968 187 A HA -0.091 4.247 4.320 0.031 0.000 0.217 187 A C 1.210 178.769 177.584 -0.041 0.000 1.169 187 A CA 0.997 53.061 52.037 0.046 0.000 0.638 187 A CB -0.349 18.700 19.000 0.082 0.000 0.812 187 A HN 0.602 nan 8.150 nan 0.000 0.446 188 K N -0.726 119.595 120.400 -0.132 0.000 3.393 188 K HA -0.110 4.229 4.320 0.031 0.000 0.272 188 K C -0.490 175.890 176.600 -0.368 0.000 1.004 188 K CA 0.314 56.503 56.287 -0.164 0.000 0.764 188 K CB -2.199 30.276 32.500 -0.041 0.000 1.373 188 K HN 0.261 nan 8.250 nan 0.000 0.458 189 V N 1.498 121.038 119.914 -0.625 0.000 2.720 189 V HA -0.064 4.075 4.120 0.031 0.000 0.307 189 V C 1.372 177.216 176.094 -0.416 0.000 1.071 189 V CA 0.970 62.677 62.300 -0.989 0.000 1.199 189 V CB 0.855 32.313 31.823 -0.608 0.000 0.900 189 V HN 0.550 nan 8.190 nan 0.000 0.494 190 T N 2.807 117.240 114.554 -0.203 0.000 2.943 190 T HA 0.501 4.870 4.350 0.031 0.000 0.284 190 T C -0.365 174.354 174.700 0.033 0.000 1.015 190 T CA -0.935 61.172 62.100 0.013 0.000 1.042 190 T CB 1.167 70.126 68.868 0.151 0.000 1.055 190 T HN 0.619 nan 8.240 nan 0.000 0.500 191 Q N 0.339 120.152 119.800 0.022 0.000 2.300 191 Q HA 0.405 4.763 4.340 0.031 0.000 0.280 191 Q C 1.362 177.388 176.000 0.043 0.000 1.033 191 Q CA 0.883 56.701 55.803 0.024 0.000 0.903 191 Q CB 0.489 29.236 28.738 0.015 0.000 1.195 191 Q HN 1.238 nan 8.270 nan 0.000 0.386 192 G N 1.569 110.396 108.800 0.044 0.000 2.176 192 G HA2 -0.317 3.661 3.960 0.031 0.000 0.253 192 G HA3 -0.317 3.661 3.960 0.031 0.000 0.253 192 G C 0.270 175.213 174.900 0.072 0.000 0.979 192 G CA 0.277 45.405 45.100 0.047 0.000 0.641 192 G HN 0.743 nan 8.290 nan 0.000 0.530 193 S N -0.552 115.218 115.700 0.117 0.000 2.624 193 S HA 0.681 5.169 4.470 0.031 0.000 0.263 193 S C 0.104 174.801 174.600 0.161 0.000 1.287 193 S CA 0.544 58.852 58.200 0.180 0.000 0.990 193 S CB 1.801 65.230 63.200 0.382 0.000 0.950 193 S HN 0.560 nan 8.310 nan 0.000 0.561 194 T N 1.268 115.922 114.554 0.168 0.000 2.771 194 T HA 0.539 4.908 4.350 0.031 0.000 0.281 194 T C -0.569 174.250 174.700 0.199 0.000 0.982 194 T CA -0.436 61.745 62.100 0.136 0.000 0.978 194 T CB 0.084 69.000 68.868 0.080 0.000 0.930 194 T HN 0.762 nan 8.240 nan 0.000 0.447 195 C N 2.809 122.229 119.300 0.200 0.000 2.493 195 C HA 0.937 5.416 4.460 0.031 0.000 0.326 195 C C 0.399 175.504 174.990 0.191 0.000 1.200 195 C CA -0.844 58.341 59.018 0.278 0.000 1.739 195 C CB 0.812 28.743 27.740 0.318 0.000 2.300 195 C HN 1.000 nan 8.230 nan 0.000 0.500 196 A N 1.905 124.868 122.820 0.239 0.000 2.330 196 A HA 0.780 5.119 4.320 0.031 0.000 0.313 196 A C -1.106 176.652 177.584 0.291 0.000 1.124 196 A CA -0.284 51.841 52.037 0.146 0.000 0.774 196 A CB 0.846 19.904 19.000 0.097 0.000 1.198 196 A HN 0.732 nan 8.150 nan 0.000 0.465 197 V N 2.963 122.958 119.914 0.135 0.000 2.350 197 V HA 0.373 4.511 4.120 0.031 0.000 0.285 197 V C -1.166 174.997 176.094 0.115 0.000 1.014 197 V CA -0.253 62.178 62.300 0.217 0.000 0.831 197 V CB 0.623 32.495 31.823 0.082 0.000 1.000 197 V HN 0.701 nan 8.190 nan 0.000 0.433 198 F N 3.124 123.163 119.950 0.149 0.000 2.390 198 F HA 0.702 5.255 4.527 0.043 0.000 0.361 198 F C 0.969 176.842 175.800 0.121 0.000 1.124 198 F CA -0.090 57.983 58.000 0.123 0.000 1.149 198 F CB 1.260 40.329 39.000 0.114 0.000 1.160 198 F HN 0.757 nan 8.300 nan 0.000 0.501 199 G N 4.072 113.011 108.800 0.233 0.000 3.434 199 G HA2 -0.114 3.865 3.960 0.031 0.000 0.686 199 G HA3 -0.114 3.865 3.960 0.031 0.000 0.686 199 G C -0.800 174.184 174.900 0.140 0.000 1.099 199 G CA -1.101 44.109 45.100 0.183 0.000 0.931 199 G HN 0.680 nan 8.290 nan 0.000 0.520 200 L N 2.673 123.973 121.223 0.129 0.000 3.141 200 L HA 0.455 4.813 4.340 0.031 0.000 0.263 200 L C 1.570 178.496 176.870 0.094 0.000 1.312 200 L CA 0.035 54.943 54.840 0.114 0.000 1.012 200 L CB 0.197 42.349 42.059 0.154 0.000 1.408 200 L HN 0.752 nan 8.230 nan 0.000 0.559 201 G N -0.475 108.375 108.800 0.084 0.000 2.494 201 G HA2 0.335 4.314 3.960 0.031 0.000 0.270 201 G HA3 0.335 4.314 3.960 0.031 0.000 0.270 201 G C 1.055 175.994 174.900 0.066 0.000 1.423 201 G CA 0.226 45.366 45.100 0.068 0.000 1.055 201 G HN 0.242 nan 8.290 nan 0.000 0.536 202 G N -1.305 107.530 108.800 0.059 0.000 2.440 202 G HA2 -0.163 3.816 3.960 0.031 0.000 0.218 202 G HA3 -0.163 3.816 3.960 0.031 0.000 0.218 202 G C 1.619 176.560 174.900 0.069 0.000 1.154 202 G CA 1.561 46.701 45.100 0.067 0.000 0.767 202 G HN 0.420 nan 8.290 nan 0.000 0.552 203 V N 1.305 121.258 119.914 0.064 0.000 2.379 203 V HA 0.010 4.148 4.120 0.031 0.000 0.245 203 V C 3.113 179.220 176.094 0.022 0.000 1.044 203 V CA 1.836 64.166 62.300 0.050 0.000 1.036 203 V CB -1.034 30.834 31.823 0.074 0.000 0.664 203 V HN 0.424 nan 8.190 nan 0.000 0.453 204 G N -0.119 108.706 108.800 0.043 0.000 2.408 204 G HA2 -0.168 3.810 3.960 0.031 0.000 0.217 204 G HA3 -0.168 3.810 3.960 0.031 0.000 0.217 204 G C 1.595 176.497 174.900 0.003 0.000 1.150 204 G CA 0.687 45.804 45.100 0.028 0.000 0.776 204 G HN 0.455 nan 8.290 nan 0.000 0.542 205 L N 0.832 122.076 121.223 0.035 0.000 2.131 205 L HA -0.075 4.283 4.340 0.031 0.000 0.210 205 L C 3.124 180.016 176.870 0.037 0.000 1.092 205 L CA 1.070 55.937 54.840 0.044 0.000 0.759 205 L CB -0.277 41.827 42.059 0.074 0.000 0.903 205 L HN 0.171 nan 8.230 nan 0.000 0.435 206 S N -0.589 115.124 115.700 0.022 0.000 2.383 206 S HA -0.126 4.363 4.470 0.031 0.000 0.227 206 S C 2.055 176.583 174.600 -0.120 0.000 1.026 206 S CA 0.991 59.179 58.200 -0.020 0.000 0.981 206 S CB -0.153 62.990 63.200 -0.095 0.000 0.818 206 S HN 0.159 nan 8.310 nan 0.000 0.472 207 V N 2.293 122.097 119.914 -0.185 0.000 2.287 207 V HA -0.191 3.948 4.120 0.031 0.000 0.248 207 V C 2.068 177.970 176.094 -0.321 0.000 1.053 207 V CA 1.575 63.656 62.300 -0.365 0.000 1.027 207 V CB -0.689 30.846 31.823 -0.481 0.000 0.646 207 V HN 0.455 nan 8.190 nan 0.000 0.447 208 I N -0.751 119.716 120.570 -0.172 0.000 2.163 208 I HA -0.339 3.850 4.170 0.031 0.000 0.243 208 I C 2.560 178.644 176.117 -0.054 0.000 1.085 208 I CA 1.940 63.179 61.300 -0.101 0.000 1.347 208 I CB -0.349 37.631 38.000 -0.032 0.000 1.044 208 I HN 0.279 nan 8.210 nan 0.000 0.408 209 M N 0.260 119.874 119.600 0.023 0.000 2.082 209 M HA -0.191 4.308 4.480 0.031 0.000 0.258 209 M C 2.365 178.707 176.300 0.071 0.000 1.069 209 M CA 2.253 57.636 55.300 0.139 0.000 1.102 209 M CB -0.956 31.832 32.600 0.313 0.000 1.336 209 M HN 0.402 nan 8.290 nan 0.000 0.404 210 G N -0.766 107.942 108.800 -0.153 0.000 2.408 210 G HA2 -0.178 3.800 3.960 0.031 0.000 0.217 210 G HA3 -0.178 3.800 3.960 0.031 0.000 0.217 210 G C 1.491 176.168 174.900 -0.372 0.000 1.150 210 G CA 0.906 45.654 45.100 -0.587 0.000 0.776 210 G HN 0.477 nan 8.290 nan 0.000 0.542 211 C N 0.111 119.245 119.300 -0.277 0.000 2.429 211 C HA 0.037 4.516 4.460 0.031 0.000 0.277 211 C C 2.724 177.653 174.990 -0.102 0.000 1.262 211 C CA 1.219 60.125 59.018 -0.186 0.000 1.733 211 C CB -0.591 27.067 27.740 -0.136 0.000 2.010 211 C HN 0.571 nan 8.230 nan 0.000 0.483 212 K N 1.216 121.581 120.400 -0.058 0.000 2.057 212 K HA -0.101 4.238 4.320 0.031 0.000 0.206 212 K C 2.130 178.731 176.600 0.002 0.000 1.050 212 K CA 1.526 57.809 56.287 -0.006 0.000 0.935 212 K CB -0.317 32.200 32.500 0.028 0.000 0.715 212 K HN 0.380 nan 8.250 nan 0.000 0.439 213 A N 0.925 123.747 122.820 0.005 0.000 1.978 213 A HA -0.087 4.252 4.320 0.031 0.000 0.220 213 A C 2.192 179.765 177.584 -0.017 0.000 1.170 213 A CA 1.800 53.859 52.037 0.036 0.000 0.636 213 A CB -0.653 18.412 19.000 0.109 0.000 0.810 213 A HN 0.481 nan 8.150 nan 0.000 0.448 214 A N -1.954 120.814 122.820 -0.086 0.000 2.206 214 A HA 0.399 4.738 4.320 0.031 0.000 0.211 214 A C 1.764 179.318 177.584 -0.050 0.000 1.158 214 A CA 1.250 53.231 52.037 -0.093 0.000 0.761 214 A CB -0.847 18.052 19.000 -0.169 0.000 0.801 214 A HN 1.910 nan 8.150 nan 0.000 0.473 215 G N -1.943 106.842 108.800 -0.025 0.000 2.131 215 G HA2 0.130 4.109 3.960 0.031 0.000 0.223 215 G HA3 0.130 4.109 3.960 0.031 0.000 0.223 215 G C 0.406 175.311 174.900 0.007 0.000 0.990 215 G CA 0.206 45.305 45.100 -0.002 0.000 0.671 215 G HN 1.571 nan 8.290 nan 0.000 0.521 216 A N -0.163 122.659 122.820 0.002 0.000 2.520 216 A HA 0.705 5.044 4.320 0.031 0.000 0.235 216 A C 1.683 179.289 177.584 0.035 0.000 1.065 216 A CA 1.144 53.201 52.037 0.034 0.000 0.764 216 A CB 0.431 19.454 19.000 0.039 0.000 1.002 216 A HN 1.807 nan 8.150 nan 0.000 0.502 217 A N 2.656 125.504 122.820 0.047 0.000 1.975 217 A HA 0.202 4.541 4.320 0.031 0.000 0.215 217 A C 1.166 178.770 177.584 0.032 0.000 1.170 217 A CA 0.767 52.826 52.037 0.036 0.000 0.656 217 A CB 0.082 19.104 19.000 0.036 0.000 0.821 217 A HN 0.771 nan 8.150 nan 0.000 0.449 218 R N -0.990 119.535 120.500 0.042 0.000 2.574 218 R HA 0.683 5.042 4.340 0.031 0.000 0.288 218 R C -1.806 174.518 176.300 0.041 0.000 1.004 218 R CA -0.311 55.809 56.100 0.032 0.000 0.895 218 R CB 1.865 32.182 30.300 0.029 0.000 1.191 218 R HN 0.213 nan 8.270 nan 0.000 0.444 219 I N 4.569 125.151 120.570 0.019 0.000 2.503 219 I HA 0.340 4.529 4.170 0.031 0.000 0.282 219 I C -0.572 175.534 176.117 -0.018 0.000 1.059 219 I CA -0.455 60.856 61.300 0.018 0.000 1.081 219 I CB 1.787 39.791 38.000 0.007 0.000 1.210 219 I HN 0.442 nan 8.210 nan 0.000 0.450 220 I N 5.512 126.066 120.570 -0.028 0.000 2.297 220 I HA 0.364 4.553 4.170 0.031 0.000 0.291 220 I C 0.961 177.000 176.117 -0.131 0.000 1.033 220 I CA -0.263 60.982 61.300 -0.091 0.000 1.253 220 I CB 1.164 39.104 38.000 -0.100 0.000 1.396 220 I HN 0.592 nan 8.210 nan 0.000 0.476 221 G N 5.705 114.406 108.800 -0.165 0.000 2.415 221 G HA2 0.513 4.491 3.960 0.031 0.000 0.269 221 G HA3 0.513 4.491 3.960 0.031 0.000 0.269 221 G C -0.555 174.205 174.900 -0.234 0.000 1.209 221 G CA -0.229 44.775 45.100 -0.161 0.000 0.835 221 G HN 0.369 nan 8.290 nan 0.000 0.534 222 V N 3.102 122.902 119.914 -0.191 0.000 2.483 222 V HA 0.538 4.676 4.120 0.031 0.000 0.297 222 V C -0.804 175.327 176.094 0.062 0.000 1.027 222 V CA -0.715 61.470 62.300 -0.192 0.000 0.855 222 V CB 1.649 33.090 31.823 -0.637 0.000 0.995 222 V HN 0.809 nan 8.190 nan 0.000 0.424 223 D N 2.581 123.140 120.400 0.265 0.000 2.717 223 D HA 0.346 5.005 4.640 0.031 0.000 0.223 223 D C 0.561 177.001 176.300 0.233 0.000 1.240 223 D CA -0.488 53.671 54.000 0.265 0.000 0.801 223 D CB 2.565 43.538 40.800 0.288 0.000 1.556 223 D HN 0.497 nan 8.370 nan 0.000 0.462 224 I N -0.321 120.329 120.570 0.135 0.000 3.428 224 I HA 0.195 4.384 4.170 0.031 0.000 0.286 224 I C 0.491 176.600 176.117 -0.014 0.000 1.287 224 I CA 0.145 61.494 61.300 0.082 0.000 1.396 224 I CB -0.060 37.989 38.000 0.082 0.000 1.062 224 I HN -0.041 nan 8.210 nan 0.000 0.471 225 N N 2.901 121.558 118.700 -0.072 0.000 2.546 225 N HA 0.119 4.877 4.740 0.031 0.000 0.238 225 N C 0.842 176.084 175.510 -0.447 0.000 0.984 225 N CA -0.468 52.482 53.050 -0.167 0.000 0.935 225 N CB 1.082 39.518 38.487 -0.084 0.000 1.122 225 N HN 0.395 nan 8.380 nan 0.000 0.510 226 K N 1.534 121.570 120.400 -0.607 0.000 2.442 226 K HA -0.042 4.296 4.320 0.031 0.000 0.198 226 K C -0.033 176.145 176.600 -0.703 0.000 1.042 226 K CA 0.871 56.455 56.287 -1.172 0.000 0.958 226 K CB 0.277 32.395 32.500 -0.638 0.000 0.766 226 K HN 0.219 nan 8.250 nan 0.000 0.474 227 D N 1.558 121.753 120.400 -0.341 0.000 2.309 227 D HA -0.081 4.578 4.640 0.031 0.000 0.212 227 D C 1.191 177.429 176.300 -0.103 0.000 0.968 227 D CA 0.793 54.694 54.000 -0.164 0.000 0.882 227 D CB 0.149 40.895 40.800 -0.090 0.000 0.918 227 D HN 0.217 nan 8.370 nan 0.000 0.503 228 K N -0.051 120.265 120.400 -0.140 0.000 2.418 228 K HA 0.028 4.367 4.320 0.031 0.000 0.195 228 K C 1.520 178.238 176.600 0.197 0.000 1.035 228 K CA 0.040 56.343 56.287 0.026 0.000 1.003 228 K CB -0.112 32.421 32.500 0.056 0.000 0.793 228 K HN 0.174 nan 8.250 nan 0.000 0.494 229 F N 1.386 121.350 119.950 0.023 0.000 2.206 229 F HA 0.004 4.549 4.527 0.030 0.000 0.298 229 F C 2.424 178.235 175.800 0.020 0.000 1.090 229 F CA 0.221 58.233 58.000 0.020 0.000 1.323 229 F CB -1.309 37.703 39.000 0.019 0.000 1.028 229 F HN -0.030 nan 8.300 nan 0.000 0.492 230 A N 0.081 123.023 122.820 0.204 0.000 1.883 230 A HA -0.251 4.088 4.320 0.031 0.000 0.217 230 A C 2.247 179.887 177.584 0.094 0.000 1.186 230 A CA 2.125 54.234 52.037 0.120 0.000 0.624 230 A CB -0.676 18.372 19.000 0.081 0.000 0.822 230 A HN 0.219 nan 8.150 nan 0.000 0.444 231 K N 0.194 120.649 120.400 0.092 0.000 2.097 231 K HA 0.075 4.414 4.320 0.031 0.000 0.205 231 K C 1.958 178.606 176.600 0.080 0.000 1.050 231 K CA 1.543 57.876 56.287 0.076 0.000 0.938 231 K CB -0.617 31.925 32.500 0.070 0.000 0.718 231 K HN 0.315 nan 8.250 nan 0.000 0.442 232 A N 1.064 123.944 122.820 0.100 0.000 1.908 232 A HA -0.215 4.124 4.320 0.031 0.000 0.218 232 A C 1.976 179.589 177.584 0.049 0.000 1.181 232 A CA 2.004 54.088 52.037 0.078 0.000 0.627 232 A CB -0.486 18.570 19.000 0.093 0.000 0.818 232 A HN 0.388 nan 8.150 nan 0.000 0.445 233 K N -0.668 119.761 120.400 0.050 0.000 2.097 233 K HA -0.171 4.168 4.320 0.031 0.000 0.206 233 K C 2.132 178.754 176.600 0.037 0.000 1.049 233 K CA 1.361 57.666 56.287 0.031 0.000 0.933 233 K CB -0.158 32.361 32.500 0.030 0.000 0.717 233 K HN 0.732 nan 8.250 nan 0.000 0.442 234 E N 1.193 121.421 120.200 0.047 0.000 2.118 234 E HA -0.172 4.196 4.350 0.031 0.000 0.195 234 E C 1.583 178.213 176.600 0.051 0.000 0.992 234 E CA 1.571 57.999 56.400 0.046 0.000 0.804 234 E CB 0.154 29.883 29.700 0.048 0.000 0.741 234 E HN 0.227 nan 8.360 nan 0.000 0.458 235 V N -3.634 116.315 119.914 0.058 0.000 3.647 235 V HA 0.466 4.604 4.120 0.031 0.000 0.279 235 V C 1.091 177.220 176.094 0.058 0.000 1.314 235 V CA 0.614 62.956 62.300 0.069 0.000 1.125 235 V CB 0.450 32.324 31.823 0.086 0.000 0.907 235 V HN 0.339 nan 8.190 nan 0.000 0.434 236 G N -0.601 108.223 108.800 0.040 0.000 2.613 236 G HA2 0.112 4.091 3.960 0.031 0.000 0.199 236 G HA3 0.112 4.091 3.960 0.031 0.000 0.199 236 G C 0.402 175.309 174.900 0.012 0.000 0.991 236 G CA -0.023 45.094 45.100 0.028 0.000 0.756 236 G HN 1.343 nan 8.290 nan 0.000 0.515 237 A N 1.048 123.870 122.820 0.004 0.000 2.511 237 A HA 0.562 4.901 4.320 0.031 0.000 0.242 237 A C 1.641 179.213 177.584 -0.020 0.000 1.069 237 A CA 1.606 53.632 52.037 -0.018 0.000 0.763 237 A CB 0.282 19.259 19.000 -0.039 0.000 1.001 237 A HN 1.270 nan 8.150 nan 0.000 0.498 238 T N -0.340 114.198 114.554 -0.026 0.000 3.051 238 T HA 0.256 4.625 4.350 0.031 0.000 0.255 238 T C 0.394 175.069 174.700 -0.042 0.000 1.085 238 T CA 0.883 62.969 62.100 -0.022 0.000 1.109 238 T CB -0.077 68.785 68.868 -0.011 0.000 0.921 238 T HN 0.735 nan 8.240 nan 0.000 0.488 239 E N -0.964 119.190 120.200 -0.076 0.000 2.390 239 E HA 0.547 4.916 4.350 0.031 0.000 0.280 239 E C -1.773 174.698 176.600 -0.215 0.000 0.992 239 E CA -0.969 55.362 56.400 -0.114 0.000 0.790 239 E CB 2.227 31.874 29.700 -0.088 0.000 1.248 239 E HN 0.132 nan 8.360 nan 0.000 0.447 240 C N 1.455 120.549 119.300 -0.343 0.000 2.626 240 C HA 0.734 5.213 4.460 0.031 0.000 0.310 240 C C -0.609 174.014 174.990 -0.612 0.000 1.191 240 C CA -0.678 57.929 59.018 -0.685 0.000 1.517 240 C CB 1.151 28.049 27.740 -1.402 0.000 2.102 240 C HN 0.529 nan 8.230 nan 0.000 0.479 241 V N 1.178 120.820 119.914 -0.454 0.000 2.789 241 V HA 0.703 4.842 4.120 0.031 0.000 0.311 241 V C -0.891 175.310 176.094 0.179 0.000 1.073 241 V CA -0.435 61.833 62.300 -0.052 0.000 0.921 241 V CB 1.956 33.777 31.823 -0.004 0.000 1.009 241 V HN 0.818 nan 8.190 nan 0.000 0.426 242 N N 4.202 123.161 118.700 0.431 0.000 2.469 242 N HA 0.537 5.295 4.740 0.031 0.000 0.253 242 N C -1.995 173.747 175.510 0.387 0.000 0.970 242 N CA -2.353 50.950 53.050 0.421 0.000 0.940 242 N CB 2.147 40.849 38.487 0.359 0.000 1.128 242 N HN 0.384 nan 8.380 nan 0.000 0.503 243 P HA -0.139 nan 4.420 nan 0.000 0.217 243 P C 0.625 178.094 177.300 0.281 0.000 1.148 243 P CA 1.401 64.660 63.100 0.265 0.000 0.828 243 P CB 0.329 32.130 31.700 0.169 0.000 0.783 244 Q N -1.038 118.880 119.800 0.197 0.000 2.437 244 Q HA -0.117 4.241 4.340 0.031 0.000 0.210 244 Q C 0.941 176.995 176.000 0.090 0.000 0.972 244 Q CA 0.784 56.663 55.803 0.126 0.000 0.903 244 Q CB -0.399 28.389 28.738 0.083 0.000 0.967 244 Q HN 0.323 nan 8.270 nan 0.000 0.486 245 D N -0.802 119.644 120.400 0.076 0.000 2.355 245 D HA -0.013 4.646 4.640 0.031 0.000 0.218 245 D C -0.506 175.614 176.300 -0.300 0.000 1.004 245 D CA 0.655 54.559 54.000 -0.160 0.000 0.880 245 D CB 0.240 40.843 40.800 -0.328 0.000 0.911 245 D HN 0.167 nan 8.370 nan 0.000 0.528 246 Y N -0.035 120.286 120.300 0.036 0.000 2.446 246 Y HA 0.318 4.888 4.550 0.033 0.000 0.338 246 Y C 1.469 177.384 175.900 0.025 0.000 1.055 246 Y CA -0.830 57.287 58.100 0.028 0.000 1.101 246 Y CB 1.646 40.123 38.460 0.028 0.000 1.221 246 Y HN -0.400 nan 8.280 nan 0.000 0.460 247 K N 1.231 121.729 120.400 0.163 0.000 2.365 247 K HA 0.025 4.364 4.320 0.031 0.000 0.197 247 K C 0.160 176.819 176.600 0.098 0.000 1.042 247 K CA 0.501 56.848 56.287 0.100 0.000 0.987 247 K CB 0.261 32.798 32.500 0.062 0.000 0.779 247 K HN 0.525 nan 8.250 nan 0.000 0.484 248 K N 1.278 121.749 120.400 0.118 0.000 2.238 248 K HA 0.383 4.722 4.320 0.031 0.000 0.239 248 K C -3.043 173.589 176.600 0.053 0.000 0.987 248 K CA -2.397 53.930 56.287 0.067 0.000 0.857 248 K CB 1.042 33.571 32.500 0.047 0.000 1.154 248 K HN -0.345 nan 8.250 nan 0.000 0.439 249 P HA 0.005 nan 4.420 nan 0.000 0.266 249 P C 0.555 177.843 177.300 -0.019 0.000 1.195 249 P CA -0.252 62.858 63.100 0.016 0.000 0.768 249 P CB 0.321 32.026 31.700 0.007 0.000 0.838 250 I N 2.685 123.248 120.570 -0.012 0.000 2.567 250 I HA -0.256 3.933 4.170 0.031 0.000 0.257 250 I C 2.256 178.353 176.117 -0.032 0.000 1.184 250 I CA 1.416 62.673 61.300 -0.073 0.000 1.451 250 I CB -0.632 37.353 38.000 -0.026 0.000 1.089 250 I HN 0.432 nan 8.210 nan 0.000 0.441 251 Q N -0.131 119.678 119.800 0.015 0.000 2.124 251 Q HA -0.290 4.069 4.340 0.031 0.000 0.202 251 Q C 2.056 178.034 176.000 -0.037 0.000 0.977 251 Q CA 1.979 57.786 55.803 0.007 0.000 0.850 251 Q CB -0.772 27.954 28.738 -0.019 0.000 0.901 251 Q HN 0.680 nan 8.270 nan 0.000 0.429 252 E N 0.766 120.937 120.200 -0.047 0.000 2.072 252 E HA -0.143 4.225 4.350 0.031 0.000 0.191 252 E C 2.084 178.641 176.600 -0.072 0.000 0.985 252 E CA 1.245 57.614 56.400 -0.052 0.000 0.801 252 E CB 0.135 29.813 29.700 -0.037 0.000 0.750 252 E HN 0.279 nan 8.360 nan 0.000 0.452 253 V N 1.374 121.216 119.914 -0.120 0.000 2.255 253 V HA -0.298 3.841 4.120 0.031 0.000 0.247 253 V C 2.471 178.478 176.094 -0.145 0.000 1.051 253 V CA 1.743 63.933 62.300 -0.183 0.000 1.018 253 V CB -0.507 31.051 31.823 -0.442 0.000 0.641 253 V HN 0.347 nan 8.190 nan 0.000 0.445 254 L N -0.519 120.626 121.223 -0.130 0.000 2.141 254 L HA -0.144 4.215 4.340 0.031 0.000 0.209 254 L C 2.613 179.447 176.870 -0.061 0.000 1.094 254 L CA 1.740 56.525 54.840 -0.091 0.000 0.763 254 L CB -0.916 41.111 42.059 -0.054 0.000 0.908 254 L HN 0.351 nan 8.230 nan 0.000 0.437 255 T N -0.931 113.588 114.554 -0.058 0.000 2.746 255 T HA -0.245 4.124 4.350 0.031 0.000 0.267 255 T C 1.783 176.454 174.700 -0.049 0.000 1.039 255 T CA 1.609 63.675 62.100 -0.058 0.000 1.142 255 T CB -0.094 68.736 68.868 -0.064 0.000 0.866 255 T HN 0.389 nan 8.240 nan 0.000 0.444 256 E N 0.611 120.783 120.200 -0.046 0.000 2.077 256 E HA -0.105 4.263 4.350 0.031 0.000 0.193 256 E C 2.183 178.767 176.600 -0.027 0.000 0.989 256 E CA 0.962 57.343 56.400 -0.032 0.000 0.800 256 E CB -0.175 29.509 29.700 -0.026 0.000 0.746 256 E HN 0.464 nan 8.360 nan 0.000 0.452 257 M N 0.528 120.106 119.600 -0.036 0.000 2.202 257 M HA -0.126 4.373 4.480 0.031 0.000 0.262 257 M C 2.104 178.392 176.300 -0.019 0.000 1.063 257 M CA 1.691 56.975 55.300 -0.028 0.000 1.097 257 M CB 0.005 32.579 32.600 -0.043 0.000 1.382 257 M HN 0.119 nan 8.290 nan 0.000 0.413 258 S N -0.845 114.841 115.700 -0.023 0.000 2.597 258 S HA 0.127 4.615 4.470 0.031 0.000 0.224 258 S C 0.322 174.917 174.600 -0.010 0.000 0.955 258 S CA -0.451 57.742 58.200 -0.012 0.000 0.933 258 S CB -0.405 62.786 63.200 -0.014 0.000 0.788 258 S HN 0.497 nan 8.310 nan 0.000 0.488 259 N N 1.412 120.104 118.700 -0.013 0.000 2.727 259 N HA -0.171 4.588 4.740 0.031 0.000 0.249 259 N C 0.699 176.198 175.510 -0.018 0.000 1.048 259 N CA 1.036 54.080 53.050 -0.010 0.000 0.714 259 N CB -1.678 36.810 38.487 0.001 0.000 0.959 259 N HN 1.059 nan 8.380 nan 0.000 0.544 260 G N -2.030 106.748 108.800 -0.037 0.000 2.183 260 G HA2 0.344 4.323 3.960 0.031 0.000 0.168 260 G HA3 0.344 4.323 3.960 0.031 0.000 0.168 260 G C 0.293 175.134 174.900 -0.097 0.000 1.008 260 G CA 0.373 45.436 45.100 -0.061 0.000 0.677 260 G HN 1.462 nan 8.290 nan 0.000 0.498 261 G N -1.851 106.897 108.800 -0.086 0.000 2.528 261 G HA2 0.501 4.480 3.960 0.031 0.000 0.681 261 G HA3 0.501 4.480 3.960 0.031 0.000 0.681 261 G C -0.026 174.821 174.900 -0.089 0.000 1.340 261 G CA 0.147 45.181 45.100 -0.112 0.000 0.855 261 G HN 1.905 nan 8.290 nan 0.000 0.649 262 V N -0.713 119.156 119.914 -0.074 0.000 2.953 262 V HA 0.591 4.730 4.120 0.031 0.000 0.304 262 V C 1.134 177.171 176.094 -0.094 0.000 1.073 262 V CA 0.641 62.920 62.300 -0.036 0.000 1.064 262 V CB 1.579 33.410 31.823 0.014 0.000 1.047 262 V HN 0.727 nan 8.190 nan 0.000 0.478 263 D N 1.212 121.567 120.400 -0.076 0.000 2.123 263 D HA 0.048 4.707 4.640 0.031 0.000 0.200 263 D C -0.036 175.812 176.300 -0.754 0.000 0.976 263 D CA 1.995 55.801 54.000 -0.323 0.000 0.831 263 D CB 0.069 40.723 40.800 -0.243 0.000 0.974 263 D HN 0.577 nan 8.370 nan 0.000 0.469 264 F N -0.097 119.860 119.950 0.011 0.000 2.561 264 F HA 0.257 4.802 4.527 0.030 0.000 0.313 264 F C 0.079 175.802 175.800 -0.129 0.000 1.126 264 F CA -0.983 56.959 58.000 -0.098 0.000 0.918 264 F CB 2.117 41.100 39.000 -0.028 0.000 1.199 264 F HN -0.306 nan 8.300 nan 0.000 0.444 265 S N 1.546 117.148 115.700 -0.164 0.000 2.599 265 S HA 0.887 5.375 4.470 0.031 0.000 0.294 265 S C -1.428 172.943 174.600 -0.382 0.000 1.094 265 S CA -0.720 57.451 58.200 -0.049 0.000 0.931 265 S CB 1.893 65.145 63.200 0.087 0.000 1.093 265 S HN 0.331 nan 8.310 nan 0.000 0.488 266 F N 0.469 120.561 119.950 0.238 0.000 2.557 266 F HA 0.478 5.025 4.527 0.033 0.000 0.316 266 F C 0.103 176.029 175.800 0.211 0.000 1.141 266 F CA -0.622 57.488 58.000 0.185 0.000 0.922 266 F CB 1.942 41.028 39.000 0.142 0.000 1.194 266 F HN 0.608 nan 8.300 nan 0.000 0.443 267 E N 3.068 123.417 120.200 0.248 0.000 2.115 267 E HA 0.415 4.783 4.350 0.031 0.000 0.282 267 E C -0.786 175.937 176.600 0.205 0.000 0.987 267 E CA -0.120 56.380 56.400 0.167 0.000 0.797 267 E CB 1.533 31.258 29.700 0.041 0.000 1.086 267 E HN 0.520 nan 8.360 nan 0.000 0.397 268 V N 6.410 126.462 119.914 0.230 0.000 2.778 268 V HA 0.233 4.371 4.120 0.031 0.000 0.356 268 V C 0.763 176.959 176.094 0.169 0.000 1.283 268 V CA -0.089 62.322 62.300 0.185 0.000 1.247 268 V CB -0.443 31.481 31.823 0.169 0.000 1.408 268 V HN 0.600 nan 8.190 nan 0.000 0.620 269 I N 0.422 121.090 120.570 0.163 0.000 3.669 269 I HA 0.613 4.802 4.170 0.031 0.000 0.255 269 I C 1.539 177.751 176.117 0.159 0.000 1.144 269 I CA 0.694 62.089 61.300 0.158 0.000 1.447 269 I CB 0.590 38.686 38.000 0.161 0.000 1.622 269 I HN 0.419 nan 8.210 nan 0.000 0.435 270 G N 2.219 111.093 108.800 0.123 0.000 2.337 270 G HA2 -0.098 3.881 3.960 0.031 0.000 0.134 270 G HA3 -0.098 3.881 3.960 0.031 0.000 0.134 270 G C -0.308 174.623 174.900 0.052 0.000 1.052 270 G CA -0.680 44.476 45.100 0.094 0.000 0.737 270 G HN 0.199 nan 8.290 nan 0.000 0.485 271 R N -0.633 119.897 120.500 0.049 0.000 2.686 271 R HA 0.656 5.014 4.340 0.031 0.000 0.286 271 R C 1.633 177.947 176.300 0.023 0.000 0.969 271 R CA -0.962 55.159 56.100 0.034 0.000 0.898 271 R CB 1.300 31.630 30.300 0.049 0.000 1.183 271 R HN 0.073 nan 8.270 nan 0.000 0.456 272 L N 1.869 123.102 121.223 0.017 0.000 2.046 272 L HA -0.248 4.111 4.340 0.031 0.000 0.208 272 L C 1.971 178.857 176.870 0.027 0.000 1.077 272 L CA 1.679 56.533 54.840 0.023 0.000 0.747 272 L CB -0.407 41.662 42.059 0.017 0.000 0.896 272 L HN 0.807 nan 8.230 nan 0.000 0.432 273 D N -0.395 120.015 120.400 0.017 0.000 2.117 273 D HA -0.202 4.456 4.640 0.031 0.000 0.197 273 D C 1.825 178.111 176.300 -0.023 0.000 0.987 273 D CA 2.087 56.091 54.000 0.007 0.000 0.829 273 D CB -0.461 40.349 40.800 0.016 0.000 0.961 273 D HN 0.417 nan 8.370 nan 0.000 0.460 274 T N -1.322 113.214 114.554 -0.029 0.000 2.951 274 T HA -0.019 4.350 4.350 0.031 0.000 0.268 274 T C 2.312 176.888 174.700 -0.206 0.000 1.073 274 T CA 0.548 62.572 62.100 -0.126 0.000 1.134 274 T CB -0.353 68.492 68.868 -0.038 0.000 0.884 274 T HN 0.076 nan 8.240 nan 0.000 0.479 275 M N 0.940 120.508 119.600 -0.054 0.000 2.086 275 M HA -0.044 4.455 4.480 0.031 0.000 0.261 275 M C 2.444 178.771 176.300 0.045 0.000 1.067 275 M CA 1.369 56.699 55.300 0.050 0.000 1.116 275 M CB -0.557 32.138 32.600 0.158 0.000 1.348 275 M HN 0.142 nan 8.290 nan 0.000 0.407 276 V N -0.423 119.495 119.914 0.006 0.000 2.453 276 V HA -0.202 3.936 4.120 0.031 0.000 0.247 276 V C 2.290 178.263 176.094 -0.202 0.000 1.048 276 V CA 2.033 64.270 62.300 -0.105 0.000 1.049 276 V CB -1.037 30.756 31.823 -0.049 0.000 0.672 276 V HN 0.492 nan 8.190 nan 0.000 0.457 277 T N 0.627 115.068 114.554 -0.188 0.000 2.708 277 T HA -0.179 4.190 4.350 0.031 0.000 0.266 277 T C 2.096 176.614 174.700 -0.303 0.000 1.037 277 T CA 1.755 63.736 62.100 -0.199 0.000 1.146 277 T CB -0.413 68.370 68.868 -0.142 0.000 0.865 277 T HN 0.572 nan 8.240 nan 0.000 0.435 278 A N 1.173 123.659 122.820 -0.556 0.000 1.902 278 A HA -0.024 4.314 4.320 0.031 0.000 0.217 278 A C 2.241 179.648 177.584 -0.295 0.000 1.181 278 A CA 1.372 53.071 52.037 -0.563 0.000 0.623 278 A CB -0.816 17.785 19.000 -0.665 0.000 0.818 278 A HN 0.420 nan 8.150 nan 0.000 0.443 279 L N -0.203 120.795 121.223 -0.375 0.000 2.017 279 L HA -0.118 4.240 4.340 0.031 0.000 0.208 279 L C 2.573 179.215 176.870 -0.381 0.000 1.073 279 L CA 2.675 57.195 54.840 -0.533 0.000 0.745 279 L CB -0.827 40.603 42.059 -1.047 0.000 0.894 279 L HN 0.326 nan 8.230 nan 0.000 0.432 280 S N -1.293 114.219 115.700 -0.314 0.000 2.399 280 S HA -0.224 4.265 4.470 0.031 0.000 0.231 280 S C 2.278 176.779 174.600 -0.165 0.000 1.022 280 S CA 1.326 59.391 58.200 -0.226 0.000 0.983 280 S CB -0.835 62.261 63.200 -0.173 0.000 0.803 280 S HN 0.798 nan 8.310 nan 0.000 0.480 281 C N 1.103 120.334 119.300 -0.116 0.000 2.500 281 C HA 0.404 4.883 4.460 0.031 0.000 0.273 281 C C 1.373 176.312 174.990 -0.085 0.000 1.428 281 C CA -1.447 57.538 59.018 -0.055 0.000 1.766 281 C CB -2.368 25.410 27.740 0.063 0.000 1.817 281 C HN 0.531 nan 8.230 nan 0.000 0.543 282 C N 2.394 121.610 119.300 -0.140 0.000 2.605 282 C HA 0.286 4.764 4.460 0.031 0.000 0.404 282 C C 0.722 175.571 174.990 -0.235 0.000 1.284 282 C CA -0.011 58.898 59.018 -0.181 0.000 2.199 282 C CB 0.052 27.658 27.740 -0.224 0.000 2.647 282 C HN 0.629 nan 8.230 nan 0.000 0.604 283 Q N 2.095 121.713 119.800 -0.304 0.000 2.315 283 Q HA -0.034 4.325 4.340 0.031 0.000 0.289 283 Q C 1.302 177.042 176.000 -0.434 0.000 1.044 283 Q CA 0.649 56.191 55.803 -0.434 0.000 0.920 283 Q CB 0.552 28.857 28.738 -0.722 0.000 1.214 283 Q HN 0.942 nan 8.270 nan 0.000 0.392 284 E N 2.990 122.985 120.200 -0.341 0.000 2.204 284 E HA -0.144 4.224 4.350 0.031 0.000 0.194 284 E C 0.961 177.416 176.600 -0.242 0.000 0.989 284 E CA 1.182 57.429 56.400 -0.255 0.000 0.824 284 E CB 0.018 29.606 29.700 -0.186 0.000 0.756 284 E HN 0.568 nan 8.360 nan 0.000 0.477 285 A N 0.501 123.133 122.820 -0.313 0.000 2.044 285 A HA 0.056 4.394 4.320 0.031 0.000 0.213 285 A C 1.153 178.677 177.584 -0.101 0.000 1.169 285 A CA 0.663 52.594 52.037 -0.177 0.000 0.724 285 A CB -0.189 18.751 19.000 -0.100 0.000 0.840 285 A HN 0.547 nan 8.150 nan 0.000 0.463 286 Y N -3.284 116.952 120.300 -0.106 0.000 2.729 286 Y HA 0.512 5.082 4.550 0.033 0.000 0.266 286 Y C 0.663 176.450 175.900 -0.188 0.000 1.064 286 Y CA -1.178 56.849 58.100 -0.122 0.000 1.251 286 Y CB -0.827 37.569 38.460 -0.107 0.000 1.379 286 Y HN 0.090 nan 8.280 nan 0.000 0.569 287 G N 1.317 109.965 108.800 -0.253 0.000 2.594 287 G HA2 0.459 4.438 3.960 0.031 0.000 0.243 287 G HA3 0.459 4.438 3.960 0.031 0.000 0.243 287 G C -1.016 173.758 174.900 -0.210 0.000 1.229 287 G CA -0.131 44.812 45.100 -0.262 0.000 0.843 287 G HN 0.114 nan 8.290 nan 0.000 0.578 288 V N 0.247 120.005 119.914 -0.260 0.000 2.588 288 V HA 0.601 4.740 4.120 0.031 0.000 0.304 288 V C -0.051 175.961 176.094 -0.136 0.000 1.042 288 V CA -0.729 61.493 62.300 -0.131 0.000 0.877 288 V CB 1.826 33.640 31.823 -0.014 0.000 0.996 288 V HN 0.805 nan 8.190 nan 0.000 0.425 289 S N 3.449 119.100 115.700 -0.080 0.000 2.502 289 S HA 0.789 5.277 4.470 0.031 0.000 0.304 289 S C -1.020 173.615 174.600 0.058 0.000 1.097 289 S CA -0.435 57.718 58.200 -0.078 0.000 1.045 289 S CB 1.594 64.727 63.200 -0.112 0.000 1.019 289 S HN 0.486 nan 8.310 nan 0.000 0.481 290 V N 6.359 126.222 119.914 -0.084 0.000 2.409 290 V HA 0.485 4.624 4.120 0.031 0.000 0.291 290 V C -0.215 175.931 176.094 0.087 0.000 1.020 290 V CA -0.690 61.613 62.300 0.005 0.000 0.848 290 V CB 1.447 33.262 31.823 -0.014 0.000 0.990 290 V HN 0.826 nan 8.190 nan 0.000 0.430 291 I N 4.894 125.497 120.570 0.055 0.000 2.352 291 I HA 0.229 4.417 4.170 0.031 0.000 0.290 291 I C 0.729 176.872 176.117 0.044 0.000 1.036 291 I CA 0.065 61.387 61.300 0.037 0.000 1.336 291 I CB 1.405 39.355 38.000 -0.083 0.000 1.407 291 I HN 0.413 nan 8.210 nan 0.000 0.497 292 V N 5.005 124.975 119.914 0.095 0.000 3.219 292 V HA 0.171 4.309 4.120 0.031 0.000 0.240 292 V C 1.310 177.460 176.094 0.093 0.000 1.222 292 V CA 0.257 62.615 62.300 0.098 0.000 1.181 292 V CB 0.071 31.976 31.823 0.136 0.000 0.941 292 V HN 0.853 nan 8.190 nan 0.000 0.471 293 G N 0.691 109.551 108.800 0.101 0.000 2.554 293 G HA2 0.373 4.352 3.960 0.031 0.000 0.238 293 G HA3 0.373 4.352 3.960 0.031 0.000 0.238 293 G C -0.612 174.336 174.900 0.081 0.000 1.259 293 G CA 0.078 45.246 45.100 0.113 0.000 0.843 293 G HN 0.108 nan 8.290 nan 0.000 0.582 294 V N 4.487 124.473 119.914 0.119 0.000 2.398 294 V HA 0.391 4.530 4.120 0.031 0.000 0.286 294 V C -1.623 174.444 176.094 -0.045 0.000 1.026 294 V CA -1.165 61.167 62.300 0.052 0.000 0.868 294 V CB 1.724 33.623 31.823 0.126 0.000 0.982 294 V HN 0.720 nan 8.190 nan 0.000 0.443 295 P HA 0.459 nan 4.420 nan 0.000 0.283 295 P C -2.904 174.320 177.300 -0.126 0.000 1.271 295 P CA -2.428 60.620 63.100 -0.087 0.000 0.841 295 P CB 0.617 32.285 31.700 -0.054 0.000 1.122 296 P HA 0.041 nan 4.420 nan 0.000 0.266 296 P C -0.227 177.032 177.300 -0.068 0.000 1.195 296 P CA 0.414 63.453 63.100 -0.101 0.000 0.768 296 P CB -0.104 31.556 31.700 -0.066 0.000 0.838 297 D N 1.812 122.176 120.400 -0.060 0.000 2.525 297 D HA 0.002 4.661 4.640 0.031 0.000 0.235 297 D C 0.045 176.328 176.300 -0.028 0.000 1.137 297 D CA 1.014 54.991 54.000 -0.037 0.000 0.868 297 D CB -0.045 40.740 40.800 -0.025 0.000 1.180 297 D HN 0.306 nan 8.370 nan 0.000 0.465 298 S N 0.775 116.460 115.700 -0.025 0.000 3.561 298 S HA -0.196 4.293 4.470 0.031 0.000 0.318 298 S C -0.554 174.034 174.600 -0.020 0.000 1.181 298 S CA 0.410 58.598 58.200 -0.019 0.000 0.916 298 S CB -1.017 62.175 63.200 -0.013 0.000 0.966 298 S HN 0.614 nan 8.310 nan 0.000 0.550 299 Q N 1.163 120.949 119.800 -0.024 0.000 2.316 299 Q HA 0.452 4.811 4.340 0.031 0.000 0.264 299 Q C 0.048 176.036 176.000 -0.021 0.000 0.987 299 Q CA -0.209 55.582 55.803 -0.020 0.000 0.852 299 Q CB 0.912 29.638 28.738 -0.020 0.000 1.287 299 Q HN 0.492 nan 8.270 nan 0.000 0.448 300 N N 1.738 120.430 118.700 -0.014 0.000 2.487 300 N HA 0.417 5.176 4.740 0.031 0.000 0.292 300 N C -0.381 175.129 175.510 0.001 0.000 1.108 300 N CA -0.546 52.497 53.050 -0.011 0.000 0.956 300 N CB 1.060 39.543 38.487 -0.007 0.000 1.176 300 N HN 0.293 nan 8.380 nan 0.000 0.484 301 L N -0.687 120.542 121.223 0.011 0.000 2.387 301 L HA 0.645 5.004 4.340 0.031 0.000 0.266 301 L C 0.248 177.145 176.870 0.045 0.000 1.059 301 L CA -0.469 54.393 54.840 0.037 0.000 0.801 301 L CB 1.208 43.310 42.059 0.072 0.000 1.223 301 L HN 0.282 nan 8.230 nan 0.000 0.456 302 S N 1.753 117.481 115.700 0.046 0.000 2.473 302 S HA 0.910 5.399 4.470 0.031 0.000 0.307 302 S C -0.573 174.053 174.600 0.043 0.000 1.094 302 S CA -0.622 57.601 58.200 0.038 0.000 1.070 302 S CB 0.698 63.909 63.200 0.019 0.000 1.019 302 S HN 0.875 nan 8.310 nan 0.000 0.480 303 M N 2.998 122.623 119.600 0.042 0.000 2.578 303 M HA 0.573 5.072 4.480 0.031 0.000 0.276 303 M C -1.293 175.005 176.300 -0.003 0.000 1.245 303 M CA -0.776 54.532 55.300 0.014 0.000 0.871 303 M CB 1.120 33.740 32.600 0.033 0.000 1.722 303 M HN 0.397 nan 8.290 nan 0.000 0.473 304 N N 2.365 121.042 118.700 -0.038 0.000 2.414 304 N HA 0.442 5.200 4.740 0.031 0.000 0.256 304 N C -2.024 173.458 175.510 -0.046 0.000 1.029 304 N CA -1.843 51.184 53.050 -0.038 0.000 0.948 304 N CB 1.355 39.812 38.487 -0.050 0.000 1.102 304 N HN 0.606 nan 8.380 nan 0.000 0.496 305 P HA -0.086 nan 4.420 nan 0.000 0.230 305 P C 1.380 178.657 177.300 -0.038 0.000 1.158 305 P CA 0.564 63.654 63.100 -0.017 0.000 0.769 305 P CB 0.300 32.003 31.700 0.006 0.000 0.807 306 M N -0.678 118.894 119.600 -0.046 0.000 2.346 306 M HA -0.071 4.428 4.480 0.031 0.000 0.263 306 M C 2.110 178.361 176.300 -0.081 0.000 1.064 306 M CA 1.029 56.296 55.300 -0.055 0.000 1.083 306 M CB -1.427 31.143 32.600 -0.051 0.000 1.399 306 M HN 0.030 nan 8.290 nan 0.000 0.435 307 L N -0.726 120.431 121.223 -0.110 0.000 2.127 307 L HA -0.230 4.129 4.340 0.031 0.000 0.211 307 L C 2.221 178.999 176.870 -0.154 0.000 1.089 307 L CA 1.018 55.762 54.840 -0.159 0.000 0.757 307 L CB -0.528 41.389 42.059 -0.235 0.000 0.899 307 L HN 0.291 nan 8.230 nan 0.000 0.434 308 L N -1.341 119.815 121.223 -0.110 0.000 2.202 308 L HA -0.097 4.262 4.340 0.031 0.000 0.205 308 L C 2.380 179.219 176.870 -0.051 0.000 1.083 308 L CA 0.431 55.227 54.840 -0.072 0.000 0.790 308 L CB -0.256 41.794 42.059 -0.015 0.000 0.942 308 L HN 0.186 nan 8.230 nan 0.000 0.452 309 L N 0.141 121.338 121.223 -0.044 0.000 2.127 309 L HA -0.215 4.144 4.340 0.031 0.000 0.211 309 L C 2.809 179.655 176.870 -0.040 0.000 1.089 309 L CA 1.570 56.390 54.840 -0.033 0.000 0.757 309 L CB -0.425 41.617 42.059 -0.029 0.000 0.899 309 L HN 0.395 nan 8.230 nan 0.000 0.434 310 S N -1.208 114.457 115.700 -0.058 0.000 2.447 310 S HA -0.015 4.474 4.470 0.031 0.000 0.233 310 S C 1.526 176.089 174.600 -0.062 0.000 1.006 310 S CA 0.896 59.058 58.200 -0.064 0.000 0.957 310 S CB 0.191 63.339 63.200 -0.086 0.000 0.773 310 S HN 0.555 nan 8.310 nan 0.000 0.507 311 G N 0.351 109.113 108.800 -0.062 0.000 2.902 311 G HA2 -0.074 3.904 3.960 0.031 0.000 0.215 311 G HA3 -0.074 3.904 3.960 0.031 0.000 0.215 311 G C 0.085 174.948 174.900 -0.061 0.000 0.976 311 G CA -0.656 44.416 45.100 -0.048 0.000 0.794 311 G HN 0.427 nan 8.290 nan 0.000 0.557 312 R N 0.774 121.215 120.500 -0.099 0.000 2.734 312 R HA 0.474 4.833 4.340 0.031 0.000 0.266 312 R C -0.393 175.874 176.300 -0.055 0.000 1.044 312 R CA 0.785 56.816 56.100 -0.115 0.000 1.128 312 R CB 0.329 30.520 30.300 -0.182 0.000 1.010 312 R HN 0.127 nan 8.270 nan 0.000 0.461 313 T N 1.607 116.139 114.554 -0.036 0.000 2.792 313 T HA 0.240 4.609 4.350 0.031 0.000 0.280 313 T C -1.331 173.431 174.700 0.103 0.000 0.990 313 T CA -0.480 61.642 62.100 0.036 0.000 0.960 313 T CB 0.845 69.734 68.868 0.034 0.000 0.939 313 T HN 0.394 nan 8.240 nan 0.000 0.439 314 W N 3.772 125.035 121.300 -0.062 0.000 2.600 314 W HA 0.651 5.298 4.660 -0.022 0.000 0.325 314 W C -0.704 175.780 176.519 -0.058 0.000 1.034 314 W CA -1.493 55.810 57.345 -0.070 0.000 1.226 314 W CB 0.928 30.346 29.460 -0.069 0.000 1.379 314 W HN 0.566 nan 8.180 nan 0.000 0.466 315 K N 2.548 123.017 120.400 0.115 0.000 2.533 315 K HA 0.819 5.158 4.320 0.031 0.000 0.272 315 K C -0.286 176.244 176.600 -0.118 0.000 0.985 315 K CA -1.041 55.217 56.287 -0.047 0.000 0.876 315 K CB 2.406 34.907 32.500 0.002 0.000 1.452 315 K HN 0.523 nan 8.250 nan 0.000 0.439 316 G N -0.286 108.427 108.800 -0.146 0.000 2.818 316 G HA2 0.871 4.850 3.960 0.031 0.000 0.286 316 G HA3 0.871 4.850 3.960 0.031 0.000 0.286 316 G C -1.704 173.137 174.900 -0.098 0.000 1.364 316 G CA -0.698 44.326 45.100 -0.126 0.000 0.938 316 G HN 0.629 nan 8.290 nan 0.000 0.490 317 A N -0.627 122.147 122.820 -0.076 0.000 2.608 317 A HA 0.645 4.984 4.320 0.031 0.000 0.292 317 A C -1.580 175.986 177.584 -0.031 0.000 1.066 317 A CA -0.527 51.468 52.037 -0.070 0.000 0.676 317 A CB 1.247 20.221 19.000 -0.043 0.000 1.277 317 A HN 0.625 nan 8.150 nan 0.000 0.413 318 I N 1.207 121.767 120.570 -0.016 0.000 2.392 318 I HA 0.426 4.615 4.170 0.031 0.000 0.295 318 I C 0.520 176.793 176.117 0.260 0.000 0.985 318 I CA -0.131 61.245 61.300 0.126 0.000 1.221 318 I CB 0.759 38.814 38.000 0.092 0.000 1.366 318 I HN 0.948 nan 8.210 nan 0.000 0.467 319 F N 5.802 125.855 119.950 0.173 0.000 3.091 319 F HA -0.252 4.293 4.527 0.030 0.000 0.288 319 F C 1.241 177.119 175.800 0.131 0.000 0.907 319 F CA 1.012 59.106 58.000 0.157 0.000 1.028 319 F CB -1.158 37.814 39.000 -0.047 0.000 1.022 319 F HN 0.895 nan 8.300 nan 0.000 0.665 320 G N -0.174 108.612 108.800 -0.024 0.000 2.166 320 G HA2 0.068 4.047 3.960 0.031 0.000 0.260 320 G HA3 0.068 4.047 3.960 0.031 0.000 0.260 320 G C 2.262 176.929 174.900 -0.389 0.000 0.986 320 G CA 1.153 46.111 45.100 -0.237 0.000 0.683 320 G HN 2.328 nan 8.290 nan 0.000 0.527 321 G N -1.957 106.745 108.800 -0.164 0.000 2.184 321 G HA2 -0.222 3.757 3.960 0.031 0.000 0.264 321 G HA3 -0.222 3.757 3.960 0.031 0.000 0.264 321 G C 0.363 175.199 174.900 -0.107 0.000 0.975 321 G CA 0.548 45.560 45.100 -0.147 0.000 0.642 321 G HN 1.203 nan 8.290 nan 0.000 0.536 322 F N 1.751 121.708 119.950 0.012 0.000 2.456 322 F HA 0.409 4.956 4.527 0.033 0.000 0.358 322 F C 1.319 177.216 175.800 0.163 0.000 1.095 322 F CA -0.308 57.719 58.000 0.046 0.000 1.216 322 F CB 0.783 39.738 39.000 -0.074 0.000 1.125 322 F HN -0.078 nan 8.300 nan 0.000 0.549 323 K N 2.380 122.974 120.400 0.322 0.000 2.419 323 K HA 0.029 4.368 4.320 0.031 0.000 0.282 323 K C 1.198 177.935 176.600 0.230 0.000 1.056 323 K CA 0.205 56.624 56.287 0.220 0.000 1.035 323 K CB 0.515 33.108 32.500 0.155 0.000 0.921 323 K HN 0.801 nan 8.250 nan 0.000 0.472 324 S N 3.416 119.227 115.700 0.184 0.000 2.355 324 S HA -0.219 4.270 4.470 0.031 0.000 0.222 324 S C 1.906 176.562 174.600 0.094 0.000 1.031 324 S CA 0.959 59.261 58.200 0.170 0.000 0.993 324 S CB -0.054 63.077 63.200 -0.115 0.000 0.859 324 S HN 0.643 nan 8.310 nan 0.000 0.453 325 K N 0.978 121.401 120.400 0.038 0.000 2.103 325 K HA -0.069 4.269 4.320 0.031 0.000 0.204 325 K C 1.432 178.055 176.600 0.039 0.000 1.052 325 K CA 1.416 57.717 56.287 0.023 0.000 0.945 325 K CB -0.174 32.328 32.500 0.003 0.000 0.722 325 K HN 0.274 nan 8.250 nan 0.000 0.443 326 D N -0.180 120.254 120.400 0.056 0.000 2.144 326 D HA -0.077 4.582 4.640 0.031 0.000 0.200 326 D C 1.803 178.132 176.300 0.049 0.000 0.978 326 D CA 1.117 55.150 54.000 0.055 0.000 0.833 326 D CB 0.024 40.867 40.800 0.071 0.000 0.961 326 D HN 0.105 nan 8.370 nan 0.000 0.470 327 S N -0.213 115.520 115.700 0.056 0.000 2.388 327 S HA -0.028 4.460 4.470 0.031 0.000 0.223 327 S C 2.329 176.882 174.600 -0.077 0.000 1.034 327 S CA 0.097 58.277 58.200 -0.032 0.000 0.963 327 S CB -0.005 63.132 63.200 -0.104 0.000 0.827 327 S HN 0.039 nan 8.310 nan 0.000 0.481 328 V N 3.186 123.104 119.914 0.008 0.000 2.282 328 V HA -0.135 4.004 4.120 0.031 0.000 0.249 328 V C -0.819 175.288 176.094 0.022 0.000 1.057 328 V CA 1.912 64.231 62.300 0.032 0.000 1.032 328 V CB -1.627 30.254 31.823 0.097 0.000 0.645 328 V HN 0.341 nan 8.190 nan 0.000 0.447 329 P HA -0.119 nan 4.420 nan 0.000 0.217 329 P C 1.570 178.886 177.300 0.027 0.000 1.150 329 P CA 1.359 64.475 63.100 0.026 0.000 0.832 329 P CB -0.042 31.672 31.700 0.023 0.000 0.787 330 K N -0.622 119.790 120.400 0.020 0.000 2.097 330 K HA -0.041 4.298 4.320 0.031 0.000 0.205 330 K C 2.071 178.703 176.600 0.053 0.000 1.050 330 K CA 1.033 57.338 56.287 0.030 0.000 0.938 330 K CB -0.673 31.842 32.500 0.026 0.000 0.718 330 K HN 0.141 nan 8.250 nan 0.000 0.442 331 L N 0.574 121.816 121.223 0.032 0.000 2.046 331 L HA -0.187 4.171 4.340 0.031 0.000 0.208 331 L C 2.310 179.306 176.870 0.210 0.000 1.077 331 L CA 0.849 55.770 54.840 0.136 0.000 0.747 331 L CB -0.429 41.633 42.059 0.005 0.000 0.896 331 L HN -0.018 nan 8.230 nan 0.000 0.432 332 V N 0.060 120.042 119.914 0.114 0.000 2.295 332 V HA -0.317 3.822 4.120 0.031 0.000 0.246 332 V C 2.755 178.896 176.094 0.078 0.000 1.049 332 V CA 1.867 64.228 62.300 0.101 0.000 1.024 332 V CB -0.930 30.930 31.823 0.062 0.000 0.648 332 V HN 0.496 nan 8.190 nan 0.000 0.447 333 A N -0.145 122.701 122.820 0.044 0.000 1.933 333 A HA -0.260 4.079 4.320 0.031 0.000 0.218 333 A C 1.975 179.538 177.584 -0.033 0.000 1.175 333 A CA 2.077 54.117 52.037 0.006 0.000 0.628 333 A CB -0.618 18.389 19.000 0.010 0.000 0.814 333 A HN 0.549 nan 8.150 nan 0.000 0.444 334 D N -1.159 119.240 120.400 -0.001 0.000 2.144 334 D HA -0.118 4.541 4.640 0.031 0.000 0.199 334 D C 1.571 177.669 176.300 -0.336 0.000 0.984 334 D CA 1.121 55.090 54.000 -0.052 0.000 0.834 334 D CB -0.455 40.433 40.800 0.147 0.000 0.955 334 D HN 0.464 nan 8.370 nan 0.000 0.465 335 F N 1.273 120.821 119.950 -0.670 0.000 2.095 335 F HA -0.194 4.352 4.527 0.032 0.000 0.298 335 F C 2.088 177.604 175.800 -0.472 0.000 1.104 335 F CA 1.206 58.644 58.000 -0.936 0.000 1.232 335 F CB -0.170 38.376 39.000 -0.757 0.000 0.987 335 F HN -0.174 nan 8.300 nan 0.000 0.475 336 M N 0.192 119.559 119.600 -0.388 0.000 2.279 336 M HA -0.029 4.470 4.480 0.031 0.000 0.264 336 M C 2.058 178.154 176.300 -0.340 0.000 1.062 336 M CA 1.341 56.422 55.300 -0.366 0.000 1.099 336 M CB -1.946 30.569 32.600 -0.142 0.000 1.394 336 M HN 0.309 nan 8.290 nan 0.000 0.426 337 A N -0.069 122.579 122.820 -0.286 0.000 2.370 337 A HA 0.162 4.501 4.320 0.031 0.000 0.238 337 A C 0.653 178.091 177.584 -0.243 0.000 1.289 337 A CA -0.064 51.846 52.037 -0.212 0.000 0.885 337 A CB -0.426 18.497 19.000 -0.128 0.000 0.961 337 A HN 0.497 nan 8.150 nan 0.000 0.499 338 K N -0.829 119.342 120.400 -0.382 0.000 3.129 338 K HA -0.208 4.131 4.320 0.031 0.000 0.273 338 K C 0.611 177.067 176.600 -0.240 0.000 1.123 338 K CA 1.411 57.483 56.287 -0.359 0.000 0.800 338 K CB -1.875 30.472 32.500 -0.254 0.000 1.238 338 K HN 0.648 nan 8.250 nan 0.000 0.492 339 K N -0.107 120.141 120.400 -0.253 0.000 2.365 339 K HA 0.063 4.402 4.320 0.031 0.000 0.197 339 K C 0.430 177.080 176.600 0.085 0.000 1.042 339 K CA 1.071 57.325 56.287 -0.056 0.000 0.987 339 K CB -0.007 32.515 32.500 0.037 0.000 0.779 339 K HN 0.413 nan 8.250 nan 0.000 0.484 340 F N -1.996 117.929 119.950 -0.042 0.000 2.686 340 F HA 0.669 5.215 4.527 0.033 0.000 0.311 340 F C -1.600 174.187 175.800 -0.022 0.000 1.128 340 F CA -1.859 56.120 58.000 -0.037 0.000 0.946 340 F CB 0.844 39.759 39.000 -0.142 0.000 1.336 340 F HN -0.294 nan 8.300 nan 0.000 0.457 341 A N 1.540 124.515 122.820 0.258 0.000 2.340 341 A HA 0.810 5.149 4.320 0.031 0.000 0.331 341 A C -0.527 177.180 177.584 0.206 0.000 1.140 341 A CA -0.733 51.424 52.037 0.200 0.000 0.801 341 A CB 1.304 20.383 19.000 0.131 0.000 1.234 341 A HN 0.989 nan 8.150 nan 0.000 0.469 342 L N 0.109 121.434 121.223 0.171 0.000 2.609 342 L HA 0.111 4.469 4.340 0.031 0.000 0.230 342 L C 1.080 177.977 176.870 0.044 0.000 1.064 342 L CA 0.109 54.957 54.840 0.014 0.000 0.873 342 L CB -0.075 41.845 42.059 -0.232 0.000 1.139 342 L HN 0.653 nan 8.230 nan 0.000 0.490 343 D N 1.106 121.553 120.400 0.077 0.000 2.158 343 D HA -0.156 4.503 4.640 0.031 0.000 0.197 343 D C -0.683 175.646 176.300 0.048 0.000 0.995 343 D CA 1.431 55.463 54.000 0.054 0.000 0.846 343 D CB -1.204 39.628 40.800 0.053 0.000 0.941 343 D HN 0.249 nan 8.370 nan 0.000 0.456 344 P HA -0.054 nan 4.420 nan 0.000 0.222 344 P C 1.439 178.777 177.300 0.063 0.000 1.147 344 P CA 0.706 63.843 63.100 0.063 0.000 0.790 344 P CB -0.029 31.720 31.700 0.082 0.000 0.780 345 L N -1.848 119.417 121.223 0.070 0.000 2.418 345 L HA 0.071 4.430 4.340 0.031 0.000 0.218 345 L C 1.059 177.959 176.870 0.050 0.000 1.125 345 L CA 0.247 55.129 54.840 0.070 0.000 0.835 345 L CB -0.344 41.767 42.059 0.087 0.000 0.953 345 L HN -0.086 nan 8.230 nan 0.000 0.454 346 I N 0.494 121.084 120.570 0.033 0.000 2.297 346 I HA 0.036 4.224 4.170 0.031 0.000 0.291 346 I C 1.266 177.383 176.117 0.001 0.000 1.033 346 I CA -0.071 61.242 61.300 0.022 0.000 1.253 346 I CB 1.468 39.474 38.000 0.010 0.000 1.396 346 I HN 0.071 nan 8.210 nan 0.000 0.476 347 T N 0.627 115.190 114.554 0.015 0.000 3.015 347 T HA 0.196 4.565 4.350 0.031 0.000 0.250 347 T C 0.354 174.843 174.700 -0.352 0.000 1.057 347 T CA 0.318 62.358 62.100 -0.101 0.000 1.066 347 T CB 0.006 68.882 68.868 0.013 0.000 0.959 347 T HN 0.521 nan 8.240 nan 0.000 0.488 348 H N -0.548 118.509 119.070 -0.022 0.000 2.974 348 H HA 0.690 5.265 4.556 0.031 0.000 0.366 348 H C -1.619 173.688 175.328 -0.034 0.000 1.155 348 H CA -0.775 55.255 56.048 -0.029 0.000 1.186 348 H CB 2.293 32.032 29.762 -0.039 0.000 1.799 348 H HN 0.018 nan 8.280 nan 0.000 0.541 349 V N 4.426 124.382 119.914 0.070 0.000 2.447 349 V HA 0.381 4.520 4.120 0.031 0.000 0.292 349 V C -0.681 175.423 176.094 0.016 0.000 1.021 349 V CA -0.476 61.840 62.300 0.026 0.000 0.850 349 V CB 1.032 32.859 31.823 0.007 0.000 1.005 349 V HN 0.499 nan 8.190 nan 0.000 0.426 350 L N 6.115 127.332 121.223 -0.009 0.000 2.333 350 L HA 0.668 5.027 4.340 0.031 0.000 0.263 350 L C -2.460 174.376 176.870 -0.056 0.000 1.014 350 L CA -2.194 52.627 54.840 -0.031 0.000 0.820 350 L CB 3.100 45.127 42.059 -0.054 0.000 1.352 350 L HN 0.348 nan 8.230 nan 0.000 0.421 351 P HA -0.023 nan 4.420 nan 0.000 0.269 351 P C 0.487 177.722 177.300 -0.108 0.000 1.215 351 P CA -0.165 62.900 63.100 -0.058 0.000 0.780 351 P CB 0.538 32.218 31.700 -0.033 0.000 0.898 352 F N 2.646 122.406 119.950 -0.318 0.000 2.154 352 F HA -0.228 4.317 4.527 0.031 0.000 0.301 352 F C 2.048 177.686 175.800 -0.270 0.000 1.087 352 F CA 2.063 59.798 58.000 -0.442 0.000 1.274 352 F CB -0.505 38.044 39.000 -0.752 0.000 1.009 352 F HN 0.369 nan 8.300 nan 0.000 0.485 353 E N 0.740 120.783 120.200 -0.261 0.000 2.331 353 E HA -0.199 4.169 4.350 0.031 0.000 0.199 353 E C 1.232 177.666 176.600 -0.277 0.000 1.008 353 E CA 1.335 57.573 56.400 -0.270 0.000 0.843 353 E CB -0.432 29.210 29.700 -0.096 0.000 0.761 353 E HN 0.435 nan 8.360 nan 0.000 0.507 354 K N 0.286 120.536 120.400 -0.250 0.000 2.577 354 K HA 0.171 4.510 4.320 0.031 0.000 0.210 354 K C 1.365 177.829 176.600 -0.228 0.000 1.048 354 K CA -0.065 56.108 56.287 -0.189 0.000 1.188 354 K CB 0.021 32.449 32.500 -0.121 0.000 0.910 354 K HN 0.262 nan 8.250 nan 0.000 0.483 355 I N 1.175 121.517 120.570 -0.379 0.000 2.151 355 I HA -0.389 3.800 4.170 0.031 0.000 0.243 355 I C 1.525 177.594 176.117 -0.079 0.000 1.080 355 I CA 1.596 62.680 61.300 -0.360 0.000 1.339 355 I CB 0.106 37.668 38.000 -0.729 0.000 1.039 355 I HN 0.321 nan 8.210 nan 0.000 0.409 356 N N 0.710 119.372 118.700 -0.064 0.000 2.120 356 N HA -0.278 4.481 4.740 0.031 0.000 0.188 356 N C 1.755 177.303 175.510 0.063 0.000 1.024 356 N CA 1.750 54.834 53.050 0.058 0.000 0.852 356 N CB -0.436 38.060 38.487 0.014 0.000 1.003 356 N HN 0.568 nan 8.380 nan 0.000 0.424 357 E N 0.469 120.662 120.200 -0.013 0.000 2.118 357 E HA -0.135 4.234 4.350 0.031 0.000 0.195 357 E C 1.948 178.518 176.600 -0.050 0.000 0.992 357 E CA 1.307 57.687 56.400 -0.032 0.000 0.804 357 E CB -0.256 29.409 29.700 -0.059 0.000 0.741 357 E HN 0.349 nan 8.360 nan 0.000 0.458 358 G N -0.029 108.732 108.800 -0.065 0.000 2.418 358 G HA2 -0.248 3.731 3.960 0.031 0.000 0.217 358 G HA3 -0.248 3.731 3.960 0.031 0.000 0.217 358 G C 1.227 176.044 174.900 -0.138 0.000 1.158 358 G CA 0.663 45.680 45.100 -0.137 0.000 0.771 358 G HN 0.251 nan 8.290 nan 0.000 0.545 359 F N 1.451 121.350 119.950 -0.085 0.000 2.186 359 F HA 0.013 4.558 4.527 0.030 0.000 0.299 359 F C 2.424 178.207 175.800 -0.028 0.000 1.090 359 F CA 1.345 59.335 58.000 -0.017 0.000 1.307 359 F CB -0.057 38.989 39.000 0.077 0.000 1.019 359 F HN 0.064 nan 8.300 nan 0.000 0.489 360 D N 0.146 120.616 120.400 0.116 0.000 2.144 360 D HA -0.133 4.526 4.640 0.031 0.000 0.199 360 D C 2.452 178.739 176.300 -0.022 0.000 0.984 360 D CA 0.998 55.022 54.000 0.041 0.000 0.834 360 D CB -0.467 40.344 40.800 0.018 0.000 0.955 360 D HN 0.243 nan 8.370 nan 0.000 0.465 361 L N 0.098 121.268 121.223 -0.089 0.000 2.046 361 L HA -0.164 4.195 4.340 0.031 0.000 0.208 361 L C 2.386 179.187 176.870 -0.115 0.000 1.077 361 L CA 0.473 55.220 54.840 -0.156 0.000 0.747 361 L CB -0.295 41.560 42.059 -0.341 0.000 0.896 361 L HN 0.079 nan 8.230 nan 0.000 0.432 362 L N -0.005 121.150 121.223 -0.114 0.000 2.017 362 L HA -0.183 4.176 4.340 0.031 0.000 0.208 362 L C 2.705 179.562 176.870 -0.022 0.000 1.073 362 L CA 1.709 56.498 54.840 -0.084 0.000 0.745 362 L CB -0.407 41.568 42.059 -0.140 0.000 0.894 362 L HN 0.062 nan 8.230 nan 0.000 0.432 363 R N -0.585 119.922 120.500 0.012 0.000 2.120 363 R HA -0.099 4.259 4.340 0.031 0.000 0.234 363 R C 2.223 178.535 176.300 0.020 0.000 1.123 363 R CA 1.373 57.495 56.100 0.037 0.000 0.975 363 R CB -0.573 29.765 30.300 0.064 0.000 0.866 363 R HN 0.638 nan 8.270 nan 0.000 0.446 364 S N -0.886 114.816 115.700 0.003 0.000 2.603 364 S HA 0.102 4.590 4.470 0.031 0.000 0.220 364 S C 1.442 176.040 174.600 -0.003 0.000 0.967 364 S CA 0.402 58.601 58.200 -0.001 0.000 0.920 364 S CB 0.559 63.753 63.200 -0.010 0.000 0.773 364 S HN 0.515 nan 8.310 nan 0.000 0.529 365 G N 1.045 109.843 108.800 -0.003 0.000 2.176 365 G HA2 -0.285 3.694 3.960 0.031 0.000 0.253 365 G HA3 -0.285 3.694 3.960 0.031 0.000 0.253 365 G C 0.489 175.390 174.900 0.001 0.000 0.979 365 G CA 0.395 45.495 45.100 -0.001 0.000 0.641 365 G HN 0.550 nan 8.290 nan 0.000 0.530 366 E N 0.267 120.464 120.200 -0.004 0.000 2.385 366 E HA 0.194 4.563 4.350 0.031 0.000 0.194 366 E C 1.248 177.891 176.600 0.072 0.000 1.013 366 E CA 0.893 57.307 56.400 0.023 0.000 0.866 366 E CB 0.106 29.810 29.700 0.006 0.000 0.832 366 E HN 0.708 nan 8.360 nan 0.000 0.500 367 S N -0.755 114.960 115.700 0.025 0.000 2.638 367 S HA 0.401 4.890 4.470 0.031 0.000 0.302 367 S C 0.646 175.280 174.600 0.057 0.000 1.096 367 S CA -0.983 57.268 58.200 0.084 0.000 0.953 367 S CB 1.508 64.674 63.200 -0.056 0.000 1.107 367 S HN -0.049 nan 8.310 nan 0.000 0.503 368 I N 0.094 120.714 120.570 0.084 0.000 4.682 368 I HA 0.358 4.547 4.170 0.031 0.000 0.229 368 I C 0.621 176.759 176.117 0.035 0.000 0.980 368 I CA 0.296 61.629 61.300 0.055 0.000 1.588 368 I CB -0.643 37.394 38.000 0.062 0.000 1.448 368 I HN 0.529 nan 8.210 nan 0.000 0.457 369 R N 1.408 121.936 120.500 0.046 0.000 2.338 369 R HA 0.408 4.767 4.340 0.031 0.000 0.317 369 R C -0.877 175.447 176.300 0.040 0.000 0.968 369 R CA -0.287 55.824 56.100 0.020 0.000 0.849 369 R CB 1.202 31.516 30.300 0.023 0.000 1.128 369 R HN 0.237 nan 8.270 nan 0.000 0.448 370 T N 4.300 118.847 114.554 -0.011 0.000 2.771 370 T HA 0.369 4.738 4.350 0.031 0.000 0.291 370 T C 0.557 175.240 174.700 -0.029 0.000 0.954 370 T CA -0.354 61.740 62.100 -0.009 0.000 1.045 370 T CB 0.629 69.439 68.868 -0.097 0.000 0.917 370 T HN 0.192 nan 8.240 nan 0.000 0.484 371 I N 4.528 125.096 120.570 -0.004 0.000 2.331 371 I HA 0.320 4.509 4.170 0.031 0.000 0.292 371 I C 0.134 176.232 176.117 -0.031 0.000 0.998 371 I CA -0.742 60.552 61.300 -0.009 0.000 1.267 371 I CB 0.893 38.894 38.000 0.003 0.000 1.386 371 I HN 0.477 nan 8.210 nan 0.000 0.476 372 L N 6.254 127.446 121.223 -0.051 0.000 2.292 372 L HA 0.397 4.755 4.340 0.031 0.000 0.284 372 L C 0.488 177.275 176.870 -0.138 0.000 1.065 372 L CA -0.449 54.326 54.840 -0.108 0.000 0.806 372 L CB 1.375 43.352 42.059 -0.136 0.000 1.175 372 L HN 0.648 nan 8.230 nan 0.000 0.431 373 T N -0.658 113.816 114.554 -0.133 0.000 2.797 373 T HA 0.567 4.935 4.350 0.031 0.000 0.279 373 T C -0.116 174.500 174.700 -0.140 0.000 0.991 373 T CA -0.620 61.433 62.100 -0.079 0.000 0.979 373 T CB 0.887 69.751 68.868 -0.006 0.000 0.943 373 T HN 0.088 nan 8.240 nan 0.000 0.444 374 F N 0.000 119.944 119.950 -0.010 0.000 2.286 374 F HA 0.000 4.545 4.527 0.031 0.000 0.279 374 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 374 F CB 0.000 38.893 39.000 -0.178 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574