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 1n92_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 0.000 174.585 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 T N 0.467 115.000 114.554 -0.036 0.000 3.044 2 T HA 0.692 5.157 4.350 0.192 0.000 0.260 2 T C 0.591 175.253 174.700 -0.063 0.000 1.019 2 T CA 0.595 62.656 62.100 -0.066 0.000 0.921 2 T CB 0.520 69.320 68.868 -0.115 0.000 1.053 2 T HN 0.677 nan 8.240 nan 0.000 0.533 3 A N 1.019 123.813 122.820 -0.042 0.000 2.546 3 A HA 0.506 4.941 4.320 0.192 0.000 0.243 3 A C 1.804 179.364 177.584 -0.041 0.000 1.063 3 A CA 0.451 52.465 52.037 -0.038 0.000 0.757 3 A CB -1.092 17.892 19.000 -0.026 0.000 0.991 3 A HN 1.480 nan 8.150 nan 0.000 0.503 4 G N 1.683 110.456 108.800 -0.044 0.000 2.189 4 G HA2 -0.265 3.810 3.960 0.192 0.000 0.267 4 G HA3 -0.265 3.810 3.960 0.192 0.000 0.267 4 G C 0.270 175.143 174.900 -0.044 0.000 0.975 4 G CA 1.118 46.193 45.100 -0.041 0.000 0.644 4 G HN 0.891 nan 8.290 nan 0.000 0.537 5 K N -0.131 120.237 120.400 -0.054 0.000 2.208 5 K HA 0.635 5.070 4.320 0.192 0.000 0.247 5 K C 0.400 176.958 176.600 -0.070 0.000 0.953 5 K CA -1.007 55.247 56.287 -0.055 0.000 0.837 5 K CB 2.602 35.069 32.500 -0.054 0.000 1.131 5 K HN 0.009 nan 8.250 nan 0.000 0.431 6 V N 3.324 123.203 119.914 -0.058 0.000 2.599 6 V HA 0.024 4.259 4.120 0.192 0.000 0.300 6 V C 0.321 176.363 176.094 -0.086 0.000 1.034 6 V CA 0.292 62.556 62.300 -0.060 0.000 1.115 6 V CB 0.018 31.822 31.823 -0.032 0.000 0.934 6 V HN 0.547 nan 8.190 nan 0.000 0.485 7 I N 5.396 125.893 120.570 -0.122 0.000 2.354 7 I HA 0.371 4.656 4.170 0.192 0.000 0.292 7 I C 0.244 176.314 176.117 -0.078 0.000 0.989 7 I CA -0.521 60.673 61.300 -0.177 0.000 1.188 7 I CB 1.306 39.048 38.000 -0.429 0.000 1.342 7 I HN 0.532 nan 8.210 nan 0.000 0.457 8 K N 6.006 126.382 120.400 -0.039 0.000 2.211 8 K HA 0.570 5.005 4.320 0.192 0.000 0.275 8 K C -0.745 175.890 176.600 0.058 0.000 1.024 8 K CA -0.429 55.874 56.287 0.027 0.000 0.887 8 K CB 1.301 33.820 32.500 0.033 0.000 1.084 8 K HN 0.790 nan 8.250 nan 0.000 0.463 9 C N 0.189 119.559 119.300 0.118 0.000 3.336 9 C HA 0.546 5.121 4.460 0.192 0.000 0.339 9 C C -1.446 173.656 174.990 0.186 0.000 1.468 9 C CA -1.404 57.721 59.018 0.180 0.000 1.287 9 C CB 1.236 29.155 27.740 0.299 0.000 1.682 9 C HN 0.489 nan 8.230 nan 0.000 0.451 10 K N 1.104 121.636 120.400 0.220 0.000 2.174 10 K HA 0.814 5.250 4.320 0.192 0.000 0.275 10 K C 0.090 176.883 176.600 0.322 0.000 1.015 10 K CA 0.331 56.775 56.287 0.260 0.000 0.933 10 K CB 1.328 34.008 32.500 0.299 0.000 1.025 10 K HN 1.208 nan 8.250 nan 0.000 0.463 11 A N 0.718 123.718 122.820 0.301 0.000 2.569 11 A HA 0.778 5.213 4.320 0.192 0.000 0.290 11 A C -1.386 176.381 177.584 0.306 0.000 1.136 11 A CA -0.683 51.559 52.037 0.342 0.000 0.710 11 A CB 1.578 20.629 19.000 0.084 0.000 1.303 11 A HN 0.557 nan 8.150 nan 0.000 0.413 12 A N 0.666 123.688 122.820 0.338 0.000 2.280 12 A HA 0.591 5.026 4.320 0.192 0.000 0.320 12 A C -0.554 177.105 177.584 0.126 0.000 1.366 12 A CA -0.319 51.786 52.037 0.114 0.000 0.938 12 A CB -0.218 18.690 19.000 -0.152 0.000 1.157 12 A HN 1.073 nan 8.150 nan 0.000 0.536 13 V N 3.354 123.287 119.914 0.032 0.000 2.481 13 V HA 0.318 4.554 4.120 0.192 0.000 0.286 13 V C -0.178 175.821 176.094 -0.159 0.000 1.042 13 V CA -0.460 61.719 62.300 -0.201 0.000 0.928 13 V CB 1.406 32.919 31.823 -0.517 0.000 0.986 13 V HN 0.764 nan 8.190 nan 0.000 0.462 14 L N 4.459 125.561 121.223 -0.201 0.000 2.277 14 L HA 0.426 4.881 4.340 0.192 0.000 0.284 14 L C -0.003 176.720 176.870 -0.245 0.000 1.028 14 L CA 0.284 54.987 54.840 -0.229 0.000 0.835 14 L CB 0.835 42.742 42.059 -0.253 0.000 1.215 14 L HN 0.735 nan 8.230 nan 0.000 0.425 15 W N 2.868 124.125 121.300 -0.072 0.000 2.576 15 W HA 0.135 4.911 4.660 0.193 0.000 0.270 15 W C 0.667 177.154 176.519 -0.054 0.000 1.255 15 W CA 0.201 57.522 57.345 -0.040 0.000 1.314 15 W CB 0.425 29.864 29.460 -0.034 0.000 1.101 15 W HN 0.576 nan 8.180 nan 0.000 0.595 16 E N -0.554 119.710 120.200 0.107 0.000 2.407 16 E HA 0.210 4.676 4.350 0.192 0.000 0.279 16 E C -1.038 175.524 176.600 -0.063 0.000 1.012 16 E CA -0.815 55.602 56.400 0.029 0.000 0.800 16 E CB 1.113 30.841 29.700 0.046 0.000 1.276 16 E HN -0.103 nan 8.360 nan 0.000 0.452 17 E N 1.154 121.316 120.200 -0.063 0.000 2.418 17 E HA 0.041 4.506 4.350 0.192 0.000 0.261 17 E C -0.560 175.981 176.600 -0.099 0.000 1.070 17 E CA 0.211 56.556 56.400 -0.093 0.000 0.931 17 E CB 0.453 30.118 29.700 -0.059 0.000 0.954 17 E HN 0.526 nan 8.360 nan 0.000 0.439 18 K N 0.360 120.686 120.400 -0.124 0.000 3.160 18 K HA -0.175 4.260 4.320 0.192 0.000 0.280 18 K C -0.620 175.910 176.600 -0.116 0.000 1.154 18 K CA 0.721 56.947 56.287 -0.102 0.000 0.822 18 K CB -0.772 31.694 32.500 -0.057 0.000 1.239 18 K HN 0.283 nan 8.250 nan 0.000 0.489 19 K N -0.221 120.074 120.400 -0.174 0.000 2.395 19 K HA 0.474 4.909 4.320 0.192 0.000 0.247 19 K C -2.654 173.782 176.600 -0.273 0.000 0.973 19 K CA -2.321 53.869 56.287 -0.162 0.000 0.828 19 K CB 1.237 33.673 32.500 -0.106 0.000 1.272 19 K HN -0.263 nan 8.250 nan 0.000 0.439 20 P HA 0.081 nan 4.420 nan 0.000 0.268 20 P C -0.410 176.734 177.300 -0.260 0.000 1.208 20 P CA 0.023 63.002 63.100 -0.202 0.000 0.777 20 P CB 0.195 31.853 31.700 -0.070 0.000 0.875 21 F N -0.082 119.754 119.950 -0.190 0.000 2.506 21 F HA 0.143 4.784 4.527 0.191 0.000 0.351 21 F C 1.505 177.250 175.800 -0.091 0.000 1.136 21 F CA 0.520 58.418 58.000 -0.169 0.000 1.298 21 F CB 0.234 39.074 39.000 -0.266 0.000 1.145 21 F HN 0.105 nan 8.300 nan 0.000 0.593 22 S N 4.151 119.950 115.700 0.166 0.000 2.420 22 S HA 0.449 5.035 4.470 0.192 0.000 0.313 22 S C -0.500 174.164 174.600 0.107 0.000 1.079 22 S CA -0.842 57.452 58.200 0.157 0.000 1.104 22 S CB -0.213 63.177 63.200 0.317 0.000 0.969 22 S HN 0.391 nan 8.310 nan 0.000 0.471 23 I N 6.161 126.751 120.570 0.032 0.000 2.363 23 I HA 0.316 4.601 4.170 0.192 0.000 0.292 23 I C 0.495 176.655 176.117 0.071 0.000 1.075 23 I CA 0.222 61.520 61.300 -0.003 0.000 1.333 23 I CB -0.253 37.671 38.000 -0.127 0.000 1.415 23 I HN 0.801 nan 8.210 nan 0.000 0.502 24 E N 4.580 124.850 120.200 0.117 0.000 2.437 24 E HA 0.375 4.841 4.350 0.192 0.000 0.280 24 E C -1.155 175.530 176.600 0.142 0.000 1.044 24 E CA -0.993 55.487 56.400 0.133 0.000 0.826 24 E CB 1.476 31.277 29.700 0.169 0.000 1.358 24 E HN 0.422 nan 8.360 nan 0.000 0.459 25 E N 1.132 121.411 120.200 0.132 0.000 2.344 25 E HA 0.273 4.738 4.350 0.192 0.000 0.270 25 E C -0.349 176.328 176.600 0.128 0.000 1.021 25 E CA -0.553 55.923 56.400 0.127 0.000 0.887 25 E CB 1.054 30.817 29.700 0.106 0.000 0.997 25 E HN 0.443 nan 8.360 nan 0.000 0.429 26 V N 0.833 120.823 119.914 0.127 0.000 3.046 26 V HA 0.564 4.800 4.120 0.192 0.000 0.316 26 V C -0.694 175.481 176.094 0.134 0.000 1.104 26 V CA -0.942 61.434 62.300 0.127 0.000 1.006 26 V CB 1.878 33.764 31.823 0.106 0.000 1.058 26 V HN 0.703 nan 8.190 nan 0.000 0.440 27 E N 0.998 121.280 120.200 0.138 0.000 2.151 27 E HA 0.632 5.098 4.350 0.192 0.000 0.275 27 E C -1.423 175.254 176.600 0.129 0.000 0.936 27 E CA -0.712 55.751 56.400 0.104 0.000 0.777 27 E CB 2.270 32.013 29.700 0.072 0.000 1.108 27 E HN 0.606 nan 8.360 nan 0.000 0.401 28 V N 2.693 122.653 119.914 0.077 0.000 2.334 28 V HA 0.400 4.636 4.120 0.192 0.000 0.281 28 V C 0.296 176.356 176.094 -0.057 0.000 1.016 28 V CA -0.777 61.539 62.300 0.026 0.000 0.832 28 V CB 1.143 33.013 31.823 0.078 0.000 0.999 28 V HN 0.805 nan 8.190 nan 0.000 0.439 29 A N 8.409 131.176 122.820 -0.089 0.000 2.406 29 A HA 0.633 5.068 4.320 0.192 0.000 0.243 29 A C -2.027 175.506 177.584 -0.084 0.000 1.082 29 A CA -1.030 50.963 52.037 -0.075 0.000 0.786 29 A CB -0.097 18.861 19.000 -0.070 0.000 1.029 29 A HN 0.645 nan 8.150 nan 0.000 0.495 30 P HA 0.206 nan 4.420 nan 0.000 0.272 30 P C -2.717 174.546 177.300 -0.061 0.000 1.223 30 P CA -1.214 61.847 63.100 -0.065 0.000 0.784 30 P CB -0.256 31.410 31.700 -0.056 0.000 0.923 31 P HA 0.134 nan 4.420 nan 0.000 0.271 31 P C -0.012 177.258 177.300 -0.051 0.000 1.216 31 P CA 0.299 63.369 63.100 -0.051 0.000 0.771 31 P CB 0.823 32.498 31.700 -0.042 0.000 0.864 32 K N 1.594 121.965 120.400 -0.048 0.000 2.440 32 K HA 0.497 4.933 4.320 0.192 0.000 0.252 32 K C 0.537 177.109 176.600 -0.048 0.000 1.044 32 K CA -0.761 55.501 56.287 -0.043 0.000 0.962 32 K CB 0.280 32.759 32.500 -0.033 0.000 1.269 32 K HN 0.487 nan 8.250 nan 0.000 0.505 33 A N 1.391 124.184 122.820 -0.046 0.000 2.587 33 A HA -0.068 4.367 4.320 0.192 0.000 0.235 33 A C -0.037 177.534 177.584 -0.022 0.000 1.044 33 A CA 0.412 52.394 52.037 -0.092 0.000 0.754 33 A CB -0.535 18.449 19.000 -0.026 0.000 0.968 33 A HN 0.896 nan 8.150 nan 0.000 0.509 34 H N -0.211 118.842 119.070 -0.029 0.000 2.820 34 H HA -0.134 4.538 4.556 0.193 0.000 0.295 34 H C -0.017 175.290 175.328 -0.036 0.000 1.187 34 H CA 1.614 57.643 56.048 -0.030 0.000 1.144 34 H CB -1.488 28.255 29.762 -0.031 0.000 1.354 34 H HN 0.893 nan 8.280 nan 0.000 0.395 35 E N -0.246 119.962 120.200 0.013 0.000 2.320 35 E HA 0.703 5.169 4.350 0.192 0.000 0.264 35 E C -0.321 176.270 176.600 -0.015 0.000 0.923 35 E CA -1.050 55.347 56.400 -0.005 0.000 0.796 35 E CB 2.996 32.680 29.700 -0.026 0.000 1.262 35 E HN -0.029 nan 8.360 nan 0.000 0.428 36 V N 1.567 121.475 119.914 -0.010 0.000 2.623 36 V HA 0.384 4.619 4.120 0.192 0.000 0.304 36 V C -0.636 175.460 176.094 0.003 0.000 1.054 36 V CA -0.776 61.522 62.300 -0.005 0.000 0.882 36 V CB 1.837 33.661 31.823 0.001 0.000 1.002 36 V HN 0.539 nan 8.190 nan 0.000 0.424 37 R N 4.271 124.777 120.500 0.011 0.000 2.346 37 R HA 0.765 5.220 4.340 0.192 0.000 0.311 37 R C -1.258 175.084 176.300 0.070 0.000 0.983 37 R CA -0.405 55.719 56.100 0.040 0.000 0.880 37 R CB 1.038 31.358 30.300 0.032 0.000 1.100 37 R HN 0.722 nan 8.270 nan 0.000 0.453 38 I N 3.701 124.315 120.570 0.073 0.000 2.465 38 I HA 0.271 4.557 4.170 0.192 0.000 0.291 38 I C -0.295 175.773 176.117 -0.082 0.000 1.014 38 I CA -0.861 60.442 61.300 0.006 0.000 1.093 38 I CB 2.027 40.007 38.000 -0.034 0.000 1.267 38 I HN 0.468 nan 8.210 nan 0.000 0.431 39 K N 6.390 126.669 120.400 -0.201 0.000 2.310 39 K HA 0.326 4.762 4.320 0.192 0.000 0.290 39 K C -0.381 175.911 176.600 -0.513 0.000 1.077 39 K CA -0.630 55.275 56.287 -0.638 0.000 0.922 39 K CB 0.706 32.922 32.500 -0.472 0.000 1.057 39 K HN 0.461 nan 8.250 nan 0.000 0.479 40 M N 4.412 123.574 119.600 -0.731 0.000 2.238 40 M HA 0.019 4.614 4.480 0.192 0.000 0.347 40 M C 0.068 176.064 176.300 -0.506 0.000 1.173 40 M CA 0.329 55.202 55.300 -0.712 0.000 1.147 40 M CB 1.474 33.302 32.600 -1.286 0.000 1.547 40 M HN 0.563 nan 8.290 nan 0.000 0.455 41 V N 2.333 122.164 119.914 -0.138 0.000 2.911 41 V HA 0.551 4.786 4.120 0.192 0.000 0.237 41 V C 0.204 176.466 176.094 0.279 0.000 1.156 41 V CA 0.722 63.068 62.300 0.076 0.000 1.180 41 V CB 0.273 32.104 31.823 0.013 0.000 0.932 41 V HN 0.898 nan 8.190 nan 0.000 0.483 42 A N -0.899 122.063 122.820 0.236 0.000 2.515 42 A HA 0.772 5.207 4.320 0.192 0.000 0.298 42 A C -0.720 177.006 177.584 0.237 0.000 1.059 42 A CA -0.176 51.987 52.037 0.210 0.000 0.698 42 A CB 2.143 21.195 19.000 0.086 0.000 1.289 42 A HN 0.059 nan 8.150 nan 0.000 0.404 43 T N 0.184 114.858 114.554 0.200 0.000 2.993 43 T HA 0.629 5.094 4.350 0.192 0.000 0.312 43 T C 0.093 174.873 174.700 0.133 0.000 1.115 43 T CA 0.335 62.562 62.100 0.212 0.000 1.027 43 T CB 1.175 70.289 68.868 0.410 0.000 1.116 43 T HN 1.623 nan 8.240 nan 0.000 0.464 44 G N 2.794 111.650 108.800 0.093 0.000 2.476 44 G HA2 0.628 4.703 3.960 0.192 0.000 0.286 44 G HA3 0.628 4.703 3.960 0.192 0.000 0.286 44 G C -0.400 174.538 174.900 0.063 0.000 1.177 44 G CA -0.715 44.408 45.100 0.038 0.000 0.870 44 G HN 0.837 nan 8.290 nan 0.000 0.528 45 I N 1.059 121.602 120.570 -0.045 0.000 2.291 45 I HA 0.171 4.457 4.170 0.192 0.000 0.290 45 I C 0.441 176.484 176.117 -0.124 0.000 1.050 45 I CA -0.389 60.825 61.300 -0.144 0.000 1.245 45 I CB 0.778 38.467 38.000 -0.518 0.000 1.405 45 I HN 0.341 nan 8.210 nan 0.000 0.478 46 C N 6.247 125.531 119.300 -0.026 0.000 2.405 46 C HA 0.329 4.905 4.460 0.192 0.000 0.365 46 C C 2.077 177.084 174.990 0.028 0.000 1.233 46 C CA -0.588 58.441 59.018 0.018 0.000 2.230 46 C CB 1.162 28.949 27.740 0.078 0.000 2.443 46 C HN 0.947 nan 8.230 nan 0.000 0.556 47 R N 2.270 122.749 120.500 -0.034 0.000 2.159 47 R HA -0.067 4.388 4.340 0.192 0.000 0.237 47 R C 2.090 178.207 176.300 -0.304 0.000 1.131 47 R CA 2.384 58.390 56.100 -0.157 0.000 0.982 47 R CB -0.606 29.587 30.300 -0.179 0.000 0.868 47 R HN 0.836 nan 8.270 nan 0.000 0.453 48 S N 0.697 116.338 115.700 -0.098 0.000 2.419 48 S HA -0.102 4.484 4.470 0.192 0.000 0.233 48 S C 1.086 175.790 174.600 0.172 0.000 1.016 48 S CA 1.310 59.508 58.200 -0.003 0.000 0.974 48 S CB -0.231 62.974 63.200 0.009 0.000 0.786 48 S HN 0.456 nan 8.310 nan 0.000 0.492 49 D N 1.251 121.844 120.400 0.322 0.000 2.117 49 D HA -0.113 4.642 4.640 0.192 0.000 0.198 49 D C 1.609 178.174 176.300 0.441 0.000 0.982 49 D CA 1.105 55.343 54.000 0.396 0.000 0.828 49 D CB -0.398 40.799 40.800 0.662 0.000 0.967 49 D HN 0.375 nan 8.370 nan 0.000 0.464 50 D N -0.014 120.687 120.400 0.502 0.000 2.178 50 D HA -0.177 4.578 4.640 0.192 0.000 0.201 50 D C 1.823 178.272 176.300 0.248 0.000 0.980 50 D CA 0.988 55.253 54.000 0.442 0.000 0.842 50 D CB 0.084 41.099 40.800 0.358 0.000 0.948 50 D HN 0.119 nan 8.370 nan 0.000 0.472 51 H N -0.628 118.536 119.070 0.157 0.000 2.421 51 H HA -0.043 4.628 4.556 0.191 0.000 0.298 51 H C 2.256 177.597 175.328 0.022 0.000 1.087 51 H CA 0.898 56.995 56.048 0.081 0.000 1.330 51 H CB -0.480 29.331 29.762 0.081 0.000 1.388 51 H HN 0.133 nan 8.280 nan 0.000 0.526 52 V N 0.138 120.110 119.914 0.097 0.000 2.307 52 V HA -0.193 4.043 4.120 0.192 0.000 0.245 52 V C 2.664 178.716 176.094 -0.071 0.000 1.045 52 V CA 1.341 63.603 62.300 -0.063 0.000 1.024 52 V CB -0.649 30.997 31.823 -0.294 0.000 0.651 52 V HN 0.207 nan 8.190 nan 0.000 0.449 53 V N 1.044 120.916 119.914 -0.070 0.000 2.343 53 V HA -0.209 4.026 4.120 0.192 0.000 0.247 53 V C 2.574 178.623 176.094 -0.075 0.000 1.051 53 V CA 2.285 64.488 62.300 -0.162 0.000 1.036 53 V CB -0.861 30.816 31.823 -0.244 0.000 0.654 53 V HN 0.753 nan 8.190 nan 0.000 0.451 54 S N -0.069 115.638 115.700 0.011 0.000 2.561 54 S HA 0.187 4.772 4.470 0.192 0.000 0.225 54 S C 1.718 176.322 174.600 0.007 0.000 0.977 54 S CA 0.820 59.035 58.200 0.026 0.000 0.926 54 S CB 0.254 63.507 63.200 0.088 0.000 0.769 54 S HN 1.243 nan 8.310 nan 0.000 0.533 55 G N 0.330 109.129 108.800 -0.002 0.000 2.162 55 G HA2 -0.307 3.768 3.960 0.192 0.000 0.260 55 G HA3 -0.307 3.768 3.960 0.192 0.000 0.260 55 G C 0.726 175.616 174.900 -0.017 0.000 0.976 55 G CA 0.667 45.760 45.100 -0.012 0.000 0.655 55 G HN 0.509 nan 8.290 nan 0.000 0.533 56 T N -0.674 113.869 114.554 -0.019 0.000 2.777 56 T HA 0.091 4.556 4.350 0.192 0.000 0.266 56 T C 0.930 175.579 174.700 -0.086 0.000 1.040 56 T CA 1.490 63.526 62.100 -0.106 0.000 1.141 56 T CB 0.046 68.746 68.868 -0.280 0.000 0.868 56 T HN 0.459 nan 8.240 nan 0.000 0.444 57 L N 2.308 123.534 121.223 0.006 0.000 2.298 57 L HA 0.504 4.960 4.340 0.192 0.000 0.284 57 L C -0.900 175.999 176.870 0.049 0.000 1.013 57 L CA -0.634 54.240 54.840 0.056 0.000 0.824 57 L CB 1.212 43.371 42.059 0.167 0.000 1.221 57 L HN -0.153 nan 8.230 nan 0.000 0.418 58 V N 4.710 124.646 119.914 0.036 0.000 2.406 58 V HA 0.606 4.842 4.120 0.192 0.000 0.272 58 V C 0.313 176.433 176.094 0.043 0.000 1.043 58 V CA -0.080 62.233 62.300 0.020 0.000 0.915 58 V CB 1.155 32.982 31.823 0.006 0.000 0.988 58 V HN 0.890 nan 8.190 nan 0.000 0.466 59 T N 6.125 120.691 114.554 0.020 0.000 2.932 59 T HA 0.494 4.960 4.350 0.192 0.000 0.318 59 T C -2.953 171.704 174.700 -0.071 0.000 1.265 59 T CA -1.271 60.846 62.100 0.029 0.000 1.036 59 T CB 2.159 71.128 68.868 0.168 0.000 1.209 59 T HN 0.407 nan 8.240 nan 0.000 0.484 60 P HA 0.307 nan 4.420 nan 0.000 0.265 60 P C -0.799 176.297 177.300 -0.340 0.000 1.193 60 P CA -0.117 62.741 63.100 -0.403 0.000 0.765 60 P CB 0.313 31.465 31.700 -0.913 0.000 0.823 61 L N 4.944 126.087 121.223 -0.134 0.000 2.334 61 L HA 0.564 5.019 4.340 0.192 0.000 0.270 61 L C -1.873 175.117 176.870 0.200 0.000 1.018 61 L CA -2.311 52.544 54.840 0.026 0.000 0.811 61 L CB 1.398 43.461 42.059 0.005 0.000 1.271 61 L HN 0.259 nan 8.230 nan 0.000 0.443 62 P HA 0.227 nan 4.420 nan 0.000 0.274 62 P C -1.063 176.245 177.300 0.013 0.000 1.237 62 P CA -0.203 62.899 63.100 0.003 0.000 0.793 62 P CB 2.225 33.808 31.700 -0.195 0.000 0.977 63 V N 2.023 121.864 119.914 -0.122 0.000 3.012 63 V HA 0.422 4.658 4.120 0.192 0.000 0.307 63 V C -0.939 175.070 176.094 -0.143 0.000 1.166 63 V CA -1.042 61.225 62.300 -0.055 0.000 0.974 63 V CB 2.188 34.001 31.823 -0.018 0.000 1.040 63 V HN 0.344 nan 8.190 nan 0.000 0.428 64 I N 5.712 126.183 120.570 -0.165 0.000 2.307 64 I HA 0.612 4.897 4.170 0.192 0.000 0.289 64 I C 0.773 176.870 176.117 -0.034 0.000 1.021 64 I CA -0.049 61.145 61.300 -0.175 0.000 1.224 64 I CB 1.352 39.032 38.000 -0.533 0.000 1.376 64 I HN 0.824 nan 8.210 nan 0.000 0.470 65 A N 4.923 127.740 122.820 -0.006 0.000 2.336 65 A HA 0.876 5.312 4.320 0.192 0.000 0.278 65 A C 0.542 177.813 177.584 -0.521 0.000 1.371 65 A CA 0.127 52.053 52.037 -0.186 0.000 0.842 65 A CB 0.047 18.902 19.000 -0.241 0.000 1.363 65 A HN 1.011 nan 8.150 nan 0.000 0.517 66 G N -1.779 106.516 108.800 -0.842 0.000 3.225 66 G HA2 0.281 4.356 3.960 0.192 0.000 0.686 66 G HA3 0.281 4.356 3.960 0.192 0.000 0.686 66 G C -0.324 174.500 174.900 -0.126 0.000 1.105 66 G CA 0.345 44.740 45.100 -1.175 0.000 0.831 66 G HN 2.209 nan 8.290 nan 0.000 0.578 67 H N 0.126 119.107 119.070 -0.149 0.000 3.854 67 H HA 0.286 4.958 4.556 0.192 0.000 0.264 67 H C 0.146 175.497 175.328 0.038 0.000 1.170 67 H CA 0.498 56.510 56.048 -0.060 0.000 1.167 67 H CB 0.761 30.388 29.762 -0.226 0.000 1.558 67 H HN 0.607 nan 8.280 nan 0.000 0.751 68 E N 1.573 121.551 120.200 -0.370 0.000 2.101 68 E HA 0.636 5.102 4.350 0.192 0.000 0.260 68 E C -1.148 175.447 176.600 -0.009 0.000 0.897 68 E CA -0.562 55.750 56.400 -0.147 0.000 0.744 68 E CB 0.878 30.437 29.700 -0.235 0.000 1.140 68 E HN 0.502 nan 8.360 nan 0.000 0.419 69 A N 2.709 125.555 122.820 0.043 0.000 2.586 69 A HA 0.891 5.326 4.320 0.192 0.000 0.290 69 A C -1.676 175.935 177.584 0.045 0.000 1.086 69 A CA -0.197 51.878 52.037 0.064 0.000 0.665 69 A CB 1.543 20.589 19.000 0.076 0.000 1.279 69 A HN 0.618 nan 8.150 nan 0.000 0.423 70 A N -0.830 122.012 122.820 0.037 0.000 2.549 70 A HA 0.974 5.409 4.320 0.192 0.000 0.297 70 A C -0.095 177.479 177.584 -0.017 0.000 1.061 70 A CA 0.126 52.169 52.037 0.011 0.000 0.690 70 A CB 1.400 20.406 19.000 0.010 0.000 1.287 70 A HN 2.574 nan 8.150 nan 0.000 0.402 71 G N -0.456 108.322 108.800 -0.038 0.000 2.731 71 G HA2 0.617 4.692 3.960 0.192 0.000 0.309 71 G HA3 0.617 4.692 3.960 0.192 0.000 0.309 71 G C -1.704 173.161 174.900 -0.059 0.000 1.273 71 G CA -0.512 44.541 45.100 -0.080 0.000 0.798 71 G HN 0.801 nan 8.290 nan 0.000 0.509 72 I N 0.638 121.162 120.570 -0.076 0.000 2.498 72 I HA 0.318 4.604 4.170 0.192 0.000 0.290 72 I C -0.054 176.045 176.117 -0.031 0.000 1.032 72 I CA -1.014 60.260 61.300 -0.043 0.000 1.073 72 I CB 2.339 40.317 38.000 -0.037 0.000 1.251 72 I HN 0.168 nan 8.210 nan 0.000 0.426 73 V N 6.010 125.918 119.914 -0.010 0.000 2.509 73 V HA -0.060 4.176 4.120 0.192 0.000 0.297 73 V C 1.361 177.470 176.094 0.025 0.000 1.014 73 V CA 0.452 62.756 62.300 0.006 0.000 1.127 73 V CB 0.503 32.328 31.823 0.004 0.000 0.925 73 V HN 0.868 nan 8.190 nan 0.000 0.480 74 E N 3.529 123.763 120.200 0.057 0.000 2.102 74 E HA 0.001 4.466 4.350 0.192 0.000 0.190 74 E C 0.706 177.330 176.600 0.040 0.000 0.971 74 E CA 1.109 57.560 56.400 0.084 0.000 0.821 74 E CB 0.730 30.550 29.700 0.200 0.000 0.777 74 E HN 0.859 nan 8.360 nan 0.000 0.460 75 S N -0.264 115.451 115.700 0.025 0.000 2.588 75 S HA 0.576 5.161 4.470 0.192 0.000 0.269 75 S C -0.409 174.187 174.600 -0.008 0.000 1.157 75 S CA -0.928 57.272 58.200 0.000 0.000 0.824 75 S CB 1.078 64.270 63.200 -0.013 0.000 1.126 75 S HN 0.248 nan 8.310 nan 0.000 0.464 76 I N -0.876 119.682 120.570 -0.020 0.000 2.646 76 I HA 0.910 5.195 4.170 0.192 0.000 0.299 76 I C 0.419 176.507 176.117 -0.048 0.000 1.036 76 I CA -1.079 60.202 61.300 -0.030 0.000 1.074 76 I CB 1.560 39.542 38.000 -0.030 0.000 1.258 76 I HN 0.861 nan 8.210 nan 0.000 0.430 77 G N 2.626 111.388 108.800 -0.062 0.000 2.599 77 G HA2 0.204 4.279 3.960 0.192 0.000 0.264 77 G HA3 0.204 4.279 3.960 0.192 0.000 0.264 77 G C -0.493 174.328 174.900 -0.133 0.000 1.200 77 G CA -0.536 44.512 45.100 -0.087 0.000 0.896 77 G HN 0.905 nan 8.290 nan 0.000 0.536 78 E N -0.648 119.464 120.200 -0.147 0.000 2.529 78 E HA 0.285 4.751 4.350 0.192 0.000 0.259 78 E C 1.411 177.796 176.600 -0.359 0.000 0.966 78 E CA 1.114 57.405 56.400 -0.182 0.000 0.937 78 E CB -0.048 29.570 29.700 -0.137 0.000 0.923 78 E HN 1.039 nan 8.360 nan 0.000 0.468 79 G N 2.682 111.301 108.800 -0.301 0.000 2.199 79 G HA2 -0.277 3.799 3.960 0.192 0.000 0.254 79 G HA3 -0.277 3.799 3.960 0.192 0.000 0.254 79 G C 0.224 174.956 174.900 -0.279 0.000 0.982 79 G CA 0.079 44.935 45.100 -0.406 0.000 0.632 79 G HN 0.555 nan 8.290 nan 0.000 0.529 80 V N 2.015 121.806 119.914 -0.205 0.000 2.585 80 V HA 0.442 4.677 4.120 0.192 0.000 0.296 80 V C 1.634 177.722 176.094 -0.010 0.000 1.035 80 V CA 1.564 63.837 62.300 -0.046 0.000 1.084 80 V CB 1.266 33.063 31.823 -0.043 0.000 0.953 80 V HN 0.833 nan 8.190 nan 0.000 0.483 81 T N -1.453 113.118 114.554 0.028 0.000 3.016 81 T HA -0.003 4.462 4.350 0.192 0.000 0.271 81 T C 1.159 175.870 174.700 0.018 0.000 0.968 81 T CA 0.483 62.596 62.100 0.021 0.000 0.891 81 T CB 0.247 69.135 68.868 0.033 0.000 1.149 81 T HN 0.711 nan 8.240 nan 0.000 0.524 82 T N 0.337 114.903 114.554 0.020 0.000 3.001 82 T HA 0.489 4.954 4.350 0.192 0.000 0.251 82 T C 0.497 175.203 174.700 0.010 0.000 1.040 82 T CA 0.364 62.474 62.100 0.016 0.000 0.985 82 T CB -0.020 68.859 68.868 0.018 0.000 1.011 82 T HN 0.621 nan 8.240 nan 0.000 0.509 83 V N -1.769 118.149 119.914 0.008 0.000 3.130 83 V HA 0.823 5.058 4.120 0.192 0.000 0.310 83 V C -1.419 174.675 176.094 0.000 0.000 1.158 83 V CA -1.648 60.655 62.300 0.004 0.000 1.029 83 V CB 2.296 34.121 31.823 0.003 0.000 1.057 83 V HN 0.220 nan 8.190 nan 0.000 0.436 84 R N 1.068 121.568 120.500 -0.000 0.000 2.837 84 R HA 0.636 5.091 4.340 0.192 0.000 0.271 84 R C -2.978 173.322 176.300 -0.001 0.000 0.993 84 R CA -2.111 53.988 56.100 -0.002 0.000 0.931 84 R CB 2.396 32.695 30.300 -0.002 0.000 1.206 84 R HN 0.514 nan 8.270 nan 0.000 0.474 85 P HA -0.032 nan 4.420 nan 0.000 0.264 85 P C 0.512 177.814 177.300 0.004 0.000 1.183 85 P CA 1.192 64.294 63.100 0.004 0.000 0.763 85 P CB 0.514 32.216 31.700 0.003 0.000 0.807 86 G N 1.865 110.669 108.800 0.006 0.000 2.217 86 G HA2 -0.197 3.879 3.960 0.192 0.000 0.246 86 G HA3 -0.197 3.879 3.960 0.192 0.000 0.246 86 G C 0.013 174.914 174.900 0.001 0.000 0.990 86 G CA -0.263 44.839 45.100 0.004 0.000 0.627 86 G HN 0.500 nan 8.290 nan 0.000 0.522 87 D N 1.397 121.798 120.400 0.001 0.000 2.414 87 D HA 0.399 5.155 4.640 0.192 0.000 0.242 87 D C 0.805 177.103 176.300 -0.002 0.000 1.129 87 D CA 0.262 54.263 54.000 0.000 0.000 0.885 87 D CB 0.682 41.483 40.800 0.001 0.000 1.198 87 D HN 0.350 nan 8.370 nan 0.000 0.437 88 K N 0.621 121.020 120.400 -0.001 0.000 2.298 88 K HA 0.388 4.823 4.320 0.192 0.000 0.280 88 K C -0.224 176.375 176.600 -0.000 0.000 1.032 88 K CA -0.517 55.768 56.287 -0.002 0.000 0.958 88 K CB 0.981 33.483 32.500 0.002 0.000 0.978 88 K HN 0.255 nan 8.250 nan 0.000 0.472 89 V N 0.085 119.997 119.914 -0.004 0.000 3.049 89 V HA 0.591 4.826 4.120 0.192 0.000 0.309 89 V C -0.732 175.363 176.094 0.001 0.000 1.148 89 V CA -1.117 61.183 62.300 -0.001 0.000 0.990 89 V CB 1.767 33.587 31.823 -0.004 0.000 1.039 89 V HN 0.611 nan 8.190 nan 0.000 0.430 90 I N 2.936 123.511 120.570 0.009 0.000 2.389 90 I HA 0.508 4.794 4.170 0.192 0.000 0.288 90 I C -2.558 173.564 176.117 0.008 0.000 0.999 90 I CA -2.158 59.152 61.300 0.017 0.000 1.129 90 I CB 2.676 40.698 38.000 0.036 0.000 1.288 90 I HN 0.481 nan 8.210 nan 0.000 0.444 91 P HA 0.154 nan 4.420 nan 0.000 0.268 91 P C -0.974 176.315 177.300 -0.019 0.000 1.205 91 P CA -0.045 63.059 63.100 0.007 0.000 0.771 91 P CB 0.479 32.200 31.700 0.034 0.000 0.858 92 L N 4.045 125.225 121.223 -0.072 0.000 2.277 92 L HA 0.339 4.794 4.340 0.192 0.000 0.284 92 L C 1.342 178.090 176.870 -0.203 0.000 1.028 92 L CA -0.589 54.122 54.840 -0.216 0.000 0.835 92 L CB 0.372 42.300 42.059 -0.219 0.000 1.215 92 L HN 0.432 nan 8.230 nan 0.000 0.425 93 F N 0.308 120.112 119.950 -0.243 0.000 2.365 93 F HA 0.035 4.676 4.527 0.189 0.000 0.300 93 F C 0.806 176.481 175.800 -0.209 0.000 1.090 93 F CA 0.081 57.957 58.000 -0.207 0.000 1.408 93 F CB -0.405 38.497 39.000 -0.164 0.000 1.060 93 F HN 0.241 nan 8.300 nan 0.000 0.534 94 T N 4.387 118.460 114.554 -0.802 0.000 2.743 94 T HA 0.361 4.827 4.350 0.192 0.000 0.292 94 T C -2.458 172.043 174.700 -0.332 0.000 0.972 94 T CA -1.480 60.342 62.100 -0.463 0.000 0.967 94 T CB 1.485 70.048 68.868 -0.508 0.000 0.926 94 T HN -0.088 nan 8.240 nan 0.000 0.459 95 P HA 0.205 nan 4.420 nan 0.000 0.275 95 P C -0.712 176.516 177.300 -0.119 0.000 1.266 95 P CA -0.571 62.436 63.100 -0.154 0.000 0.793 95 P CB 0.614 32.236 31.700 -0.129 0.000 1.074 96 Q N 0.157 119.908 119.800 -0.082 0.000 2.695 96 Q HA 0.240 4.695 4.340 0.192 0.000 0.246 96 Q C 0.626 176.599 176.000 -0.044 0.000 0.961 96 Q CA -0.459 55.316 55.803 -0.047 0.000 0.708 96 Q CB 0.009 28.738 28.738 -0.015 0.000 1.282 96 Q HN 0.632 nan 8.270 nan 0.000 0.482 97 C N 0.963 120.229 119.300 -0.055 0.000 2.432 97 C HA 0.291 4.866 4.460 0.192 0.000 0.282 97 C C 1.683 176.650 174.990 -0.039 0.000 1.388 97 C CA 0.798 59.783 59.018 -0.056 0.000 1.777 97 C CB -1.151 26.549 27.740 -0.068 0.000 1.882 97 C HN 1.057 nan 8.230 nan 0.000 0.520 98 G N 0.626 109.412 108.800 -0.024 0.000 2.189 98 G HA2 -0.325 3.750 3.960 0.192 0.000 0.267 98 G HA3 -0.325 3.750 3.960 0.192 0.000 0.267 98 G C 0.843 175.735 174.900 -0.012 0.000 0.975 98 G CA 0.983 46.076 45.100 -0.011 0.000 0.644 98 G HN 0.653 nan 8.290 nan 0.000 0.537 99 K N -0.838 119.549 120.400 -0.022 0.000 2.474 99 K HA 0.269 4.705 4.320 0.192 0.000 0.204 99 K C 1.747 178.337 176.600 -0.017 0.000 1.220 99 K CA 0.423 56.697 56.287 -0.022 0.000 0.966 99 K CB 0.491 32.970 32.500 -0.035 0.000 1.049 99 K HN 0.678 nan 8.250 nan 0.000 0.554 100 C N -0.026 119.261 119.300 -0.021 0.000 2.470 100 C HA 0.353 4.929 4.460 0.192 0.000 0.350 100 C C 1.747 176.738 174.990 0.002 0.000 1.341 100 C CA -0.749 58.257 59.018 -0.019 0.000 2.440 100 C CB 1.087 28.804 27.740 -0.038 0.000 2.295 100 C HN 0.430 nan 8.230 nan 0.000 0.645 101 R N 0.104 120.607 120.500 0.006 0.000 2.120 101 R HA -0.040 4.415 4.340 0.192 0.000 0.234 101 R C 1.812 178.147 176.300 0.058 0.000 1.123 101 R CA 1.644 57.764 56.100 0.033 0.000 0.975 101 R CB -0.247 30.069 30.300 0.027 0.000 0.866 101 R HN 0.793 nan 8.270 nan 0.000 0.446 102 V N -0.468 119.463 119.914 0.029 0.000 2.323 102 V HA -0.276 3.960 4.120 0.192 0.000 0.244 102 V C 2.365 178.500 176.094 0.069 0.000 1.041 102 V CA 1.555 63.877 62.300 0.037 0.000 1.025 102 V CB -0.343 31.484 31.823 0.007 0.000 0.656 102 V HN 0.507 nan 8.190 nan 0.000 0.451 103 C N -0.010 119.313 119.300 0.038 0.000 2.411 103 C HA -0.152 4.423 4.460 0.192 0.000 0.279 103 C C 2.603 177.629 174.990 0.059 0.000 1.288 103 C CA 0.970 60.013 59.018 0.042 0.000 1.764 103 C CB -1.091 26.656 27.740 0.012 0.000 1.974 103 C HN 0.524 nan 8.230 nan 0.000 0.498 104 K N -0.741 119.695 120.400 0.062 0.000 2.432 104 K HA -0.022 4.413 4.320 0.192 0.000 0.196 104 K C 0.864 177.510 176.600 0.078 0.000 1.038 104 K CA 0.178 56.498 56.287 0.055 0.000 0.986 104 K CB -0.111 32.412 32.500 0.038 0.000 0.782 104 K HN 0.626 nan 8.250 nan 0.000 0.485 105 H N 1.147 120.227 119.070 0.016 0.000 2.582 105 H HA 0.060 4.732 4.556 0.194 0.000 0.345 105 H C -1.979 173.363 175.328 0.022 0.000 1.104 105 H CA -1.857 54.202 56.048 0.018 0.000 1.390 105 H CB 1.672 31.446 29.762 0.020 0.000 1.461 105 H HN -0.151 nan 8.280 nan 0.000 0.551 106 P HA -0.113 nan 4.420 nan 0.000 0.218 106 P C 0.766 178.132 177.300 0.110 0.000 1.149 106 P CA 1.104 64.176 63.100 -0.048 0.000 0.817 106 P CB 0.575 32.194 31.700 -0.135 0.000 0.785 107 E N -0.650 119.751 120.200 0.335 0.000 2.251 107 E HA 0.130 4.595 4.350 0.192 0.000 0.194 107 E C 1.429 178.140 176.600 0.186 0.000 0.964 107 E CA 0.317 56.868 56.400 0.251 0.000 0.868 107 E CB -0.686 29.164 29.700 0.251 0.000 0.828 107 E HN 0.123 nan 8.360 nan 0.000 0.481 108 G N 2.451 111.381 108.800 0.217 0.000 2.483 108 G HA2 0.125 4.200 3.960 0.192 0.000 0.248 108 G HA3 0.125 4.200 3.960 0.192 0.000 0.248 108 G C 0.585 175.545 174.900 0.100 0.000 1.248 108 G CA -0.061 45.075 45.100 0.061 0.000 0.838 108 G HN 0.198 nan 8.290 nan 0.000 0.566 109 N N 0.154 118.919 118.700 0.109 0.000 2.129 109 N HA 0.002 4.857 4.740 0.192 0.000 0.222 109 N C 0.056 175.666 175.510 0.167 0.000 1.303 109 N CA -0.425 52.706 53.050 0.135 0.000 0.897 109 N CB 0.251 38.834 38.487 0.160 0.000 1.093 109 N HN 0.296 nan 8.380 nan 0.000 0.501 110 F N 3.579 123.524 119.950 -0.007 0.000 2.678 110 F HA 0.281 4.930 4.527 0.203 0.000 0.358 110 F C 0.629 176.412 175.800 -0.027 0.000 1.256 110 F CA -1.497 56.491 58.000 -0.020 0.000 1.278 110 F CB -0.847 38.141 39.000 -0.020 0.000 1.681 110 F HN 0.125 nan 8.300 nan 0.000 0.661 111 C N 5.680 124.888 119.300 -0.153 0.000 2.538 111 C HA -0.024 4.551 4.460 0.192 0.000 0.408 111 C C 2.012 176.814 174.990 -0.314 0.000 1.421 111 C CA -0.375 58.534 59.018 -0.181 0.000 1.642 111 C CB -0.882 26.774 27.740 -0.139 0.000 2.553 111 C HN 0.856 nan 8.230 nan 0.000 0.604 112 L N 4.512 125.608 121.223 -0.211 0.000 2.551 112 L HA -0.071 4.384 4.340 0.192 0.000 0.230 112 L C 2.149 178.899 176.870 -0.201 0.000 1.163 112 L CA 1.073 55.787 54.840 -0.210 0.000 0.826 112 L CB -0.538 41.450 42.059 -0.119 0.000 0.943 112 L HN 0.698 nan 8.230 nan 0.000 0.452 113 K N 0.589 120.873 120.400 -0.192 0.000 2.404 113 K HA 0.067 4.503 4.320 0.192 0.000 0.194 113 K C 0.304 176.794 176.600 -0.184 0.000 1.023 113 K CA -0.100 56.092 56.287 -0.157 0.000 1.094 113 K CB -0.525 31.901 32.500 -0.123 0.000 0.841 113 K HN 0.507 nan 8.250 nan 0.000 0.523 114 N N 0.813 119.345 118.700 -0.281 0.000 2.344 114 N HA -0.108 4.747 4.740 0.192 0.000 0.236 114 N C 0.052 175.459 175.510 -0.173 0.000 1.279 114 N CA 0.145 53.030 53.050 -0.275 0.000 0.882 114 N CB 0.481 38.650 38.487 -0.529 0.000 1.110 114 N HN -0.204 nan 8.380 nan 0.000 0.436 115 D N -0.175 120.165 120.400 -0.099 0.000 2.559 115 D HA 0.115 4.870 4.640 0.192 0.000 0.234 115 D C 0.360 176.659 176.300 -0.001 0.000 1.226 115 D CA -0.316 53.657 54.000 -0.045 0.000 0.830 115 D CB -0.030 40.752 40.800 -0.030 0.000 1.028 115 D HN 0.535 nan 8.370 nan 0.000 0.492 116 L N -0.662 120.583 121.223 0.037 0.000 2.286 116 L HA 0.260 4.716 4.340 0.192 0.000 0.203 116 L C 1.919 178.888 176.870 0.166 0.000 1.068 116 L CA 1.172 56.096 54.840 0.140 0.000 0.811 116 L CB -0.546 41.701 42.059 0.313 0.000 0.989 116 L HN -0.100 nan 8.230 nan 0.000 0.467 117 S N -0.268 115.550 115.700 0.196 0.000 2.368 117 S HA 0.034 4.620 4.470 0.192 0.000 0.225 117 S C 0.948 175.597 174.600 0.082 0.000 1.030 117 S CA 1.247 59.551 58.200 0.172 0.000 0.999 117 S CB -0.132 63.167 63.200 0.166 0.000 0.844 117 S HN 0.292 nan 8.310 nan 0.000 0.459 118 M N 1.225 120.855 119.600 0.049 0.000 2.073 118 M HA 0.325 4.920 4.480 0.192 0.000 0.218 118 M C -3.126 173.190 176.300 0.026 0.000 0.949 118 M CA -1.845 53.473 55.300 0.031 0.000 0.722 118 M CB 1.071 33.681 32.600 0.017 0.000 1.762 118 M HN -0.148 nan 8.290 nan 0.000 0.348 119 P HA 0.266 nan 4.420 nan 0.000 0.271 119 P C 0.394 177.713 177.300 0.031 0.000 1.226 119 P CA 0.065 63.190 63.100 0.041 0.000 0.765 119 P CB 0.920 32.658 31.700 0.063 0.000 0.835 120 R N 2.276 122.802 120.500 0.043 0.000 2.279 120 R HA 0.215 4.670 4.340 0.192 0.000 0.195 120 R C 1.101 177.472 176.300 0.119 0.000 0.905 120 R CA 0.441 56.577 56.100 0.061 0.000 1.044 120 R CB 0.066 30.402 30.300 0.059 0.000 1.056 120 R HN 0.752 nan 8.270 nan 0.000 0.535 121 G N 2.429 111.315 108.800 0.144 0.000 2.246 121 G HA2 -0.289 3.786 3.960 0.192 0.000 0.273 121 G HA3 -0.289 3.786 3.960 0.192 0.000 0.273 121 G C 0.115 175.236 174.900 0.368 0.000 1.055 121 G CA 0.810 46.075 45.100 0.276 0.000 0.851 121 G HN 0.460 nan 8.290 nan 0.000 0.500 122 T N -3.512 111.149 114.554 0.179 0.000 2.831 122 T HA 0.801 5.267 4.350 0.192 0.000 0.287 122 T C 0.751 175.324 174.700 -0.211 0.000 1.070 122 T CA -1.123 60.997 62.100 0.033 0.000 1.010 122 T CB 1.541 70.429 68.868 0.033 0.000 1.264 122 T HN 0.158 nan 8.240 nan 0.000 0.532 123 M N 1.358 120.719 119.600 -0.398 0.000 2.113 123 M HA 0.191 4.786 4.480 0.192 0.000 0.288 123 M C 1.765 177.975 176.300 -0.150 0.000 1.225 123 M CA -0.206 54.905 55.300 -0.316 0.000 1.148 123 M CB -0.008 32.413 32.600 -0.298 0.000 1.388 123 M HN 0.715 nan 8.290 nan 0.000 0.469 124 Q N 1.210 120.940 119.800 -0.116 0.000 2.152 124 Q HA -0.195 4.260 4.340 0.192 0.000 0.206 124 Q C 1.111 177.073 176.000 -0.064 0.000 0.985 124 Q CA 1.966 57.721 55.803 -0.080 0.000 0.863 124 Q CB -0.574 28.121 28.738 -0.072 0.000 0.904 124 Q HN 0.751 nan 8.270 nan 0.000 0.422 125 D N -1.393 118.968 120.400 -0.065 0.000 2.363 125 D HA 0.029 4.784 4.640 0.192 0.000 0.226 125 D C 1.004 177.282 176.300 -0.036 0.000 1.020 125 D CA 0.859 54.832 54.000 -0.045 0.000 0.892 125 D CB -0.238 40.538 40.800 -0.039 0.000 0.900 125 D HN 0.289 nan 8.370 nan 0.000 0.531 126 G N -0.205 108.570 108.800 -0.040 0.000 2.157 126 G HA2 -0.243 3.832 3.960 0.192 0.000 0.248 126 G HA3 -0.243 3.832 3.960 0.192 0.000 0.248 126 G C 0.411 175.308 174.900 -0.004 0.000 0.979 126 G CA 0.700 45.792 45.100 -0.014 0.000 0.650 126 G HN 0.865 nan 8.290 nan 0.000 0.529 127 T N -2.639 111.897 114.554 -0.029 0.000 2.910 127 T HA 0.789 5.254 4.350 0.192 0.000 0.287 127 T C -0.080 174.606 174.700 -0.023 0.000 1.050 127 T CA 0.291 62.382 62.100 -0.015 0.000 1.011 127 T CB 2.216 71.073 68.868 -0.018 0.000 1.195 127 T HN 1.185 nan 8.240 nan 0.000 0.540 128 S N -0.890 114.833 115.700 0.039 0.000 2.537 128 S HA 0.485 5.071 4.470 0.192 0.000 0.301 128 S C 0.503 175.169 174.600 0.110 0.000 1.092 128 S CA -0.942 57.362 58.200 0.173 0.000 1.048 128 S CB 1.058 64.376 63.200 0.196 0.000 1.053 128 S HN 0.647 nan 8.310 nan 0.000 0.501 129 R N 1.914 122.507 120.500 0.155 0.000 2.334 129 R HA 0.245 4.700 4.340 0.192 0.000 0.216 129 R C -1.003 175.122 176.300 -0.291 0.000 0.905 129 R CA 0.223 56.227 56.100 -0.159 0.000 1.064 129 R CB -0.385 29.739 30.300 -0.294 0.000 1.046 129 R HN 0.510 nan 8.270 nan 0.000 0.508 130 F N -0.119 119.844 119.950 0.022 0.000 2.495 130 F HA 0.392 5.033 4.527 0.191 0.000 0.327 130 F C 0.416 176.200 175.800 -0.026 0.000 1.103 130 F CA -0.616 57.355 58.000 -0.049 0.000 0.949 130 F CB 2.047 40.955 39.000 -0.154 0.000 1.142 130 F HN -0.344 nan 8.300 nan 0.000 0.457 131 T N 1.850 116.525 114.554 0.202 0.000 2.893 131 T HA 0.529 4.995 4.350 0.192 0.000 0.293 131 T C -1.570 173.209 174.700 0.132 0.000 1.027 131 T CA -0.639 61.540 62.100 0.131 0.000 0.988 131 T CB 1.728 70.655 68.868 0.097 0.000 1.043 131 T HN 0.749 nan 8.240 nan 0.000 0.461 132 C N 3.829 123.216 119.300 0.145 0.000 2.607 132 C HA 0.576 5.151 4.460 0.192 0.000 0.350 132 C C 0.510 175.673 174.990 0.288 0.000 1.101 132 C CA -0.523 58.614 59.018 0.198 0.000 1.282 132 C CB -0.281 27.553 27.740 0.156 0.000 1.825 132 C HN 1.092 nan 8.230 nan 0.000 0.460 133 R N 3.818 124.448 120.500 0.217 0.000 3.758 133 R HA -0.190 4.265 4.340 0.192 0.000 0.299 133 R C 1.144 177.518 176.300 0.122 0.000 1.182 133 R CA 1.182 57.376 56.100 0.157 0.000 0.809 133 R CB -2.023 28.364 30.300 0.145 0.000 1.249 133 R HN 2.109 nan 8.270 nan 0.000 0.497 134 G N -0.253 108.616 108.800 0.116 0.000 2.162 134 G HA2 -0.368 3.707 3.960 0.192 0.000 0.260 134 G HA3 -0.368 3.707 3.960 0.192 0.000 0.260 134 G C 0.004 174.964 174.900 0.100 0.000 0.976 134 G CA 0.906 46.059 45.100 0.089 0.000 0.655 134 G HN 0.381 nan 8.290 nan 0.000 0.533 135 K N 1.358 121.846 120.400 0.146 0.000 2.164 135 K HA 0.509 4.945 4.320 0.192 0.000 0.258 135 K C -2.488 174.181 176.600 0.116 0.000 0.951 135 K CA -2.091 54.284 56.287 0.148 0.000 0.844 135 K CB 2.423 35.069 32.500 0.244 0.000 1.099 135 K HN 0.024 nan 8.250 nan 0.000 0.435 136 P HA 0.113 nan 4.420 nan 0.000 0.271 136 P C -0.638 176.644 177.300 -0.029 0.000 1.216 136 P CA -0.037 63.077 63.100 0.024 0.000 0.776 136 P CB 0.622 32.312 31.700 -0.015 0.000 0.881 137 I N 2.738 123.295 120.570 -0.022 0.000 2.530 137 I HA 0.287 4.573 4.170 0.192 0.000 0.297 137 I C 0.829 176.929 176.117 -0.028 0.000 1.011 137 I CA -0.979 60.268 61.300 -0.087 0.000 1.107 137 I CB 0.843 38.752 38.000 -0.151 0.000 1.285 137 I HN 0.415 nan 8.210 nan 0.000 0.436 138 H N 4.218 123.330 119.070 0.070 0.000 2.690 138 H HA 0.220 4.892 4.556 0.193 0.000 0.365 138 H C 0.292 175.738 175.328 0.197 0.000 1.142 138 H CA 0.267 56.418 56.048 0.173 0.000 1.417 138 H CB 0.554 30.393 29.762 0.129 0.000 1.446 138 H HN 0.390 nan 8.280 nan 0.000 0.599 139 H N 0.977 120.272 119.070 0.375 0.000 2.597 139 H HA 0.098 4.770 4.556 0.192 0.000 0.370 139 H C -0.677 174.859 175.328 0.348 0.000 1.281 139 H CA 0.033 56.302 56.048 0.369 0.000 1.422 139 H CB 0.942 30.882 29.762 0.297 0.000 1.524 139 H HN 0.366 nan 8.280 nan 0.000 0.607 140 F N 1.271 121.361 119.950 0.233 0.000 2.536 140 F HA 0.183 4.825 4.527 0.192 0.000 0.322 140 F C 0.006 175.874 175.800 0.113 0.000 1.144 140 F CA -1.097 56.974 58.000 0.118 0.000 0.924 140 F CB 0.185 39.209 39.000 0.038 0.000 1.181 140 F HN 0.559 nan 8.300 nan 0.000 0.438 141 L N 6.128 127.139 121.223 -0.353 0.000 3.976 141 L HA -0.300 4.156 4.340 0.192 0.000 0.418 141 L C 1.220 178.035 176.870 -0.092 0.000 1.177 141 L CA 0.931 55.568 54.840 -0.339 0.000 0.968 141 L CB -2.046 39.629 42.059 -0.640 0.000 1.933 141 L HN 1.224 nan 8.230 nan 0.000 0.976 142 G N -1.269 107.542 108.800 0.017 0.000 2.189 142 G HA2 -0.398 3.677 3.960 0.192 0.000 0.267 142 G HA3 -0.398 3.677 3.960 0.192 0.000 0.267 142 G C 0.700 175.665 174.900 0.109 0.000 0.975 142 G CA 1.444 46.571 45.100 0.044 0.000 0.644 142 G HN 0.687 nan 8.290 nan 0.000 0.537 143 T N -4.296 110.339 114.554 0.135 0.000 3.138 143 T HA 0.449 4.914 4.350 0.192 0.000 0.245 143 T C 1.258 176.084 174.700 0.209 0.000 0.982 143 T CA 1.175 63.363 62.100 0.146 0.000 1.134 143 T CB 0.117 69.048 68.868 0.105 0.000 1.032 143 T HN 1.302 nan 8.240 nan 0.000 0.442 144 S N 2.144 117.977 115.700 0.220 0.000 3.436 144 S HA -0.144 4.441 4.470 0.192 0.000 0.393 144 S C 0.967 175.631 174.600 0.105 0.000 0.914 144 S CA 0.765 59.072 58.200 0.178 0.000 1.317 144 S CB -1.780 61.580 63.200 0.266 0.000 0.920 144 S HN 1.047 nan 8.310 nan 0.000 0.564 145 T N -2.474 112.100 114.554 0.033 0.000 3.107 145 T HA 0.219 4.685 4.350 0.192 0.000 0.249 145 T C 0.446 175.290 174.700 0.240 0.000 1.096 145 T CA -0.029 62.109 62.100 0.064 0.000 1.012 145 T CB -0.196 68.706 68.868 0.057 0.000 0.977 145 T HN 0.327 nan 8.240 nan 0.000 0.527 146 F N 2.971 122.996 119.950 0.125 0.000 2.705 146 F HA 0.649 5.292 4.527 0.193 0.000 0.355 146 F C 0.804 176.686 175.800 0.137 0.000 1.172 146 F CA -1.462 56.671 58.000 0.221 0.000 1.332 146 F CB -1.245 37.847 39.000 0.154 0.000 1.621 146 F HN 0.196 nan 8.300 nan 0.000 0.605 147 S N -0.565 115.172 115.700 0.062 0.000 2.537 147 S HA 0.270 4.855 4.470 0.192 0.000 0.271 147 S C 0.616 174.930 174.600 -0.477 0.000 1.148 147 S CA -0.531 57.620 58.200 -0.082 0.000 0.868 147 S CB 1.370 64.556 63.200 -0.024 0.000 1.115 147 S HN 0.374 nan 8.310 nan 0.000 0.461 148 Q N 1.054 120.653 119.800 -0.335 0.000 2.170 148 Q HA -0.024 4.432 4.340 0.192 0.000 0.203 148 Q C -0.643 174.937 176.000 -0.699 0.000 0.976 148 Q CA 1.465 56.921 55.803 -0.577 0.000 0.858 148 Q CB 0.033 28.706 28.738 -0.108 0.000 0.907 148 Q HN 0.661 nan 8.270 nan 0.000 0.433 149 Y N -1.526 118.668 120.300 -0.177 0.000 2.457 149 Y HA 0.393 5.059 4.550 0.192 0.000 0.343 149 Y C -0.104 175.826 175.900 0.049 0.000 0.994 149 Y CA -0.751 57.297 58.100 -0.086 0.000 1.031 149 Y CB 2.450 40.895 38.460 -0.025 0.000 1.246 149 Y HN -0.307 nan 8.280 nan 0.000 0.449 150 T N 1.616 116.274 114.554 0.174 0.000 2.887 150 T HA 0.796 5.261 4.350 0.192 0.000 0.292 150 T C -1.775 172.986 174.700 0.101 0.000 1.087 150 T CA -0.557 61.686 62.100 0.238 0.000 1.009 150 T CB 1.222 70.241 68.868 0.251 0.000 1.203 150 T HN 0.338 nan 8.240 nan 0.000 0.518 151 V N 3.227 123.156 119.914 0.024 0.000 2.540 151 V HA 0.751 4.987 4.120 0.192 0.000 0.302 151 V C -0.146 175.975 176.094 0.045 0.000 1.035 151 V CA -0.672 61.626 62.300 -0.004 0.000 0.873 151 V CB 1.370 33.140 31.823 -0.088 0.000 0.992 151 V HN 0.857 nan 8.190 nan 0.000 0.428 152 V N 0.288 120.216 119.914 0.023 0.000 2.962 152 V HA 0.674 4.909 4.120 0.192 0.000 0.313 152 V C -0.410 175.675 176.094 -0.013 0.000 1.099 152 V CA -0.867 61.442 62.300 0.016 0.000 0.971 152 V CB 2.144 33.985 31.823 0.029 0.000 1.028 152 V HN 0.743 nan 8.190 nan 0.000 0.430 153 D N 1.793 122.175 120.400 -0.030 0.000 2.382 153 D HA 0.050 4.805 4.640 0.192 0.000 0.240 153 D C 0.919 177.214 176.300 -0.009 0.000 1.146 153 D CA 0.554 54.540 54.000 -0.024 0.000 0.897 153 D CB 1.834 42.608 40.800 -0.043 0.000 1.197 153 D HN 0.951 nan 8.370 nan 0.000 0.432 154 E N 1.286 121.495 120.200 0.014 0.000 2.118 154 E HA -0.201 4.265 4.350 0.192 0.000 0.195 154 E C 1.991 178.588 176.600 -0.004 0.000 0.992 154 E CA 0.956 57.367 56.400 0.020 0.000 0.804 154 E CB -0.074 29.665 29.700 0.065 0.000 0.741 154 E HN 0.620 nan 8.360 nan 0.000 0.458 155 I N -1.829 118.727 120.570 -0.022 0.000 3.083 155 I HA -0.032 4.253 4.170 0.192 0.000 0.273 155 I C 1.137 177.222 176.117 -0.053 0.000 1.297 155 I CA 0.778 62.053 61.300 -0.041 0.000 1.452 155 I CB 0.234 38.200 38.000 -0.058 0.000 1.078 155 I HN -0.123 nan 8.210 nan 0.000 0.484 156 S N 0.564 116.235 115.700 -0.047 0.000 2.588 156 S HA 0.435 5.020 4.470 0.192 0.000 0.245 156 S C -0.114 174.462 174.600 -0.041 0.000 1.021 156 S CA -0.304 57.861 58.200 -0.058 0.000 1.006 156 S CB 0.516 63.687 63.200 -0.048 0.000 0.830 156 S HN 0.303 nan 8.310 nan 0.000 0.468 157 V N 1.129 121.024 119.914 -0.030 0.000 2.932 157 V HA 0.855 5.091 4.120 0.192 0.000 0.307 157 V C -1.644 174.442 176.094 -0.012 0.000 1.147 157 V CA -0.643 61.647 62.300 -0.018 0.000 0.951 157 V CB 1.920 33.740 31.823 -0.006 0.000 1.031 157 V HN 0.243 nan 8.190 nan 0.000 0.426 158 A N 5.329 128.145 122.820 -0.007 0.000 2.343 158 A HA 0.728 5.164 4.320 0.192 0.000 0.316 158 A C -0.554 177.035 177.584 0.008 0.000 1.104 158 A CA -0.759 51.280 52.037 0.003 0.000 0.768 158 A CB 1.343 20.349 19.000 0.010 0.000 1.213 158 A HN 0.900 nan 8.150 nan 0.000 0.456 159 K N 2.544 122.949 120.400 0.009 0.000 2.368 159 K HA 0.473 4.909 4.320 0.192 0.000 0.282 159 K C -0.361 176.248 176.600 0.014 0.000 1.035 159 K CA -0.067 56.225 56.287 0.009 0.000 0.973 159 K CB 0.162 32.668 32.500 0.009 0.000 0.957 159 K HN 0.696 nan 8.250 nan 0.000 0.474 160 I N -0.720 119.858 120.570 0.014 0.000 3.108 160 I HA 0.368 4.653 4.170 0.192 0.000 0.312 160 I C -0.311 175.816 176.117 0.016 0.000 1.095 160 I CA -1.256 60.054 61.300 0.018 0.000 1.000 160 I CB 1.375 39.388 38.000 0.022 0.000 1.229 160 I HN 0.492 nan 8.210 nan 0.000 0.454 161 D N 2.083 122.494 120.400 0.019 0.000 2.586 161 D HA -0.009 4.746 4.640 0.192 0.000 0.234 161 D C 1.178 177.486 176.300 0.012 0.000 1.132 161 D CA 0.842 54.850 54.000 0.014 0.000 0.860 161 D CB 1.629 42.440 40.800 0.018 0.000 1.159 161 D HN 0.753 nan 8.370 nan 0.000 0.490 162 A N 4.001 126.825 122.820 0.007 0.000 2.024 162 A HA -0.080 4.356 4.320 0.192 0.000 0.220 162 A C 1.890 179.477 177.584 0.006 0.000 1.164 162 A CA 1.860 53.900 52.037 0.005 0.000 0.643 162 A CB -0.194 18.807 19.000 0.003 0.000 0.806 162 A HN 0.626 nan 8.150 nan 0.000 0.451 163 A N 0.031 122.854 122.820 0.006 0.000 2.308 163 A HA 0.406 4.841 4.320 0.192 0.000 0.217 163 A C 1.209 178.804 177.584 0.017 0.000 1.216 163 A CA 0.586 52.626 52.037 0.005 0.000 0.864 163 A CB -0.596 18.401 19.000 -0.005 0.000 0.902 163 A HN 0.709 nan 8.150 nan 0.000 0.499 164 S N 1.318 117.036 115.700 0.029 0.000 2.576 164 S HA 0.434 5.019 4.470 0.192 0.000 0.276 164 S C -2.697 171.936 174.600 0.054 0.000 1.339 164 S CA -1.243 56.992 58.200 0.057 0.000 1.039 164 S CB 0.599 63.839 63.200 0.066 0.000 0.902 164 S HN 0.235 nan 8.310 nan 0.000 0.516 165 P HA 0.262 nan 4.420 nan 0.000 0.284 165 P C 0.526 177.842 177.300 0.028 0.000 1.343 165 P CA -0.517 62.621 63.100 0.064 0.000 0.826 165 P CB 0.660 32.423 31.700 0.106 0.000 0.956 166 L N 2.598 123.831 121.223 0.017 0.000 2.201 166 L HA -0.145 4.311 4.340 0.192 0.000 0.212 166 L C 2.396 179.265 176.870 -0.000 0.000 1.105 166 L CA 1.285 56.128 54.840 0.004 0.000 0.775 166 L CB -0.649 41.417 42.059 0.011 0.000 0.913 166 L HN 0.388 nan 8.230 nan 0.000 0.440 167 E N 0.637 120.841 120.200 0.007 0.000 2.418 167 E HA -0.171 4.295 4.350 0.192 0.000 0.197 167 E C 1.319 177.905 176.600 -0.022 0.000 1.026 167 E CA 0.840 57.243 56.400 0.005 0.000 0.862 167 E CB 0.104 29.812 29.700 0.013 0.000 0.799 167 E HN 0.437 nan 8.360 nan 0.000 0.518 168 K N 0.832 121.199 120.400 -0.054 0.000 2.240 168 K HA 0.064 4.499 4.320 0.192 0.000 0.202 168 K C 2.378 178.820 176.600 -0.264 0.000 1.053 168 K CA 1.214 57.410 56.287 -0.151 0.000 0.973 168 K CB -0.490 31.915 32.500 -0.159 0.000 0.924 168 K HN 0.183 nan 8.250 nan 0.000 0.477 169 V N 0.893 120.654 119.914 -0.255 0.000 3.141 169 V HA -0.139 4.096 4.120 0.192 0.000 0.265 169 V C 2.536 178.565 176.094 -0.108 0.000 1.126 169 V CA 1.086 63.222 62.300 -0.274 0.000 1.141 169 V CB -1.828 29.887 31.823 -0.180 0.000 0.743 169 V HN 0.323 nan 8.190 nan 0.000 0.492 170 C N -0.134 119.133 119.300 -0.055 0.000 2.403 170 C HA -0.118 4.458 4.460 0.192 0.000 0.282 170 C C 2.428 177.433 174.990 0.026 0.000 1.297 170 C CA 0.759 59.780 59.018 0.004 0.000 1.785 170 C CB -1.975 25.780 27.740 0.025 0.000 1.963 170 C HN 0.574 nan 8.230 nan 0.000 0.507 171 L N 0.499 121.718 121.223 -0.006 0.000 2.265 171 L HA -0.041 4.414 4.340 0.192 0.000 0.215 171 L C 2.705 179.660 176.870 0.142 0.000 1.117 171 L CA 1.285 56.157 54.840 0.053 0.000 0.782 171 L CB -0.474 41.596 42.059 0.018 0.000 0.914 171 L HN 0.340 nan 8.230 nan 0.000 0.441 172 I N -0.176 120.452 120.570 0.097 0.000 2.756 172 I HA -0.156 4.129 4.170 0.192 0.000 0.262 172 I C 2.373 178.670 176.117 0.300 0.000 1.225 172 I CA 1.015 62.423 61.300 0.181 0.000 1.472 172 I CB -0.477 37.578 38.000 0.092 0.000 1.094 172 I HN 0.238 nan 8.210 nan 0.000 0.454 173 G N -0.958 107.994 108.800 0.253 0.000 2.598 173 G HA2 -0.150 3.925 3.960 0.192 0.000 0.215 173 G HA3 -0.150 3.925 3.960 0.192 0.000 0.215 173 G C 1.170 176.382 174.900 0.520 0.000 1.131 173 G CA 0.856 46.144 45.100 0.314 0.000 0.785 173 G HN 0.499 nan 8.290 nan 0.000 0.539 174 C N -2.494 117.102 119.300 0.494 0.000 3.251 174 C HA 0.460 5.035 4.460 0.192 0.000 0.224 174 C C 2.847 178.086 174.990 0.415 0.000 2.525 174 C CA 1.477 60.872 59.018 0.629 0.000 1.189 174 C CB -0.373 27.617 27.740 0.417 0.000 1.338 174 C HN 0.311 nan 8.230 nan 0.000 0.697 175 G N 0.228 109.179 108.800 0.252 0.000 2.402 175 G HA2 -0.110 3.965 3.960 0.192 0.000 0.216 175 G HA3 -0.110 3.965 3.960 0.192 0.000 0.216 175 G C 1.336 176.313 174.900 0.128 0.000 1.162 175 G CA 1.343 46.550 45.100 0.178 0.000 0.777 175 G HN 0.601 nan 8.290 nan 0.000 0.539 176 F N 2.330 122.297 119.950 0.029 0.000 2.075 176 F HA -0.072 4.573 4.527 0.198 0.000 0.297 176 F C 2.883 178.640 175.800 -0.073 0.000 1.113 176 F CA 2.009 59.975 58.000 -0.056 0.000 1.218 176 F CB -0.364 38.547 39.000 -0.149 0.000 0.984 176 F HN 0.147 nan 8.300 nan 0.000 0.472 177 S N -0.255 115.343 115.700 -0.170 0.000 2.382 177 S HA -0.189 4.396 4.470 0.192 0.000 0.228 177 S C 1.935 176.385 174.600 -0.251 0.000 1.027 177 S CA 1.694 59.696 58.200 -0.330 0.000 0.991 177 S CB -0.795 62.106 63.200 -0.498 0.000 0.823 177 S HN 0.503 nan 8.310 nan 0.000 0.469 178 T N 1.653 116.125 114.554 -0.137 0.000 2.652 178 T HA -0.069 4.396 4.350 0.192 0.000 0.267 178 T C 2.081 176.722 174.700 -0.097 0.000 1.039 178 T CA 1.494 63.577 62.100 -0.029 0.000 1.153 178 T CB -0.878 68.102 68.868 0.187 0.000 0.863 178 T HN 0.559 nan 8.240 nan 0.000 0.428 179 G N -0.521 108.197 108.800 -0.137 0.000 2.404 179 G HA2 -0.190 3.886 3.960 0.192 0.000 0.215 179 G HA3 -0.190 3.886 3.960 0.192 0.000 0.215 179 G C 1.406 176.136 174.900 -0.283 0.000 1.174 179 G CA 0.527 45.519 45.100 -0.181 0.000 0.780 179 G HN 0.496 nan 8.290 nan 0.000 0.537 180 Y N 1.829 121.783 120.300 -0.577 0.000 2.145 180 Y HA -0.033 4.635 4.550 0.195 0.000 0.286 180 Y C 2.846 178.522 175.900 -0.373 0.000 1.145 180 Y CA 1.759 59.506 58.100 -0.588 0.000 1.148 180 Y CB -0.481 37.305 38.460 -1.124 0.000 0.981 180 Y HN 0.141 nan 8.280 nan 0.000 0.507 181 G N -1.366 107.331 108.800 -0.172 0.000 2.422 181 G HA2 -0.244 3.831 3.960 0.192 0.000 0.218 181 G HA3 -0.244 3.831 3.960 0.192 0.000 0.218 181 G C 1.835 176.491 174.900 -0.405 0.000 1.146 181 G CA 1.058 45.853 45.100 -0.507 0.000 0.769 181 G HN 0.434 nan 8.290 nan 0.000 0.547 182 S N 0.921 116.466 115.700 -0.259 0.000 2.383 182 S HA -0.062 4.523 4.470 0.192 0.000 0.229 182 S C 2.697 177.283 174.600 -0.025 0.000 1.030 182 S CA 1.300 59.443 58.200 -0.097 0.000 1.002 182 S CB -0.267 62.935 63.200 0.003 0.000 0.829 182 S HN 0.612 nan 8.310 nan 0.000 0.467 183 A N 1.080 123.739 122.820 -0.269 0.000 1.855 183 A HA 0.039 4.474 4.320 0.192 0.000 0.213 183 A C 2.410 179.826 177.584 -0.280 0.000 1.195 183 A CA 1.428 53.292 52.037 -0.289 0.000 0.610 183 A CB -0.805 17.869 19.000 -0.543 0.000 0.837 183 A HN 0.534 nan 8.150 nan 0.000 0.444 184 V N -2.441 117.235 119.914 -0.397 0.000 2.788 184 V HA 0.103 4.338 4.120 0.192 0.000 0.251 184 V C 1.891 177.840 176.094 -0.242 0.000 1.068 184 V CA 2.261 64.357 62.300 -0.340 0.000 1.090 184 V CB -0.330 31.246 31.823 -0.411 0.000 0.710 184 V HN 0.509 nan 8.190 nan 0.000 0.467 185 K N -0.330 119.898 120.400 -0.287 0.000 2.286 185 K HA 0.211 4.647 4.320 0.192 0.000 0.203 185 K C 1.864 178.356 176.600 -0.179 0.000 1.078 185 K CA 1.055 57.185 56.287 -0.261 0.000 0.957 185 K CB 0.724 32.938 32.500 -0.477 0.000 1.018 185 K HN 0.331 nan 8.250 nan 0.000 0.484 186 V N 1.191 121.004 119.914 -0.167 0.000 2.283 186 V HA -0.035 4.200 4.120 0.192 0.000 0.239 186 V C 2.327 178.411 176.094 -0.018 0.000 1.035 186 V CA 1.904 64.157 62.300 -0.079 0.000 1.018 186 V CB -0.320 31.468 31.823 -0.059 0.000 0.658 186 V HN 0.414 nan 8.190 nan 0.000 0.459 187 A N -1.046 121.784 122.820 0.018 0.000 1.930 187 A HA -0.122 4.313 4.320 0.192 0.000 0.217 187 A C 1.248 178.785 177.584 -0.077 0.000 1.175 187 A CA 1.152 53.204 52.037 0.025 0.000 0.627 187 A CB -0.389 18.642 19.000 0.052 0.000 0.815 187 A HN 0.612 nan 8.150 nan 0.000 0.443 188 K N -0.883 119.422 120.400 -0.159 0.000 3.244 188 K HA -0.110 4.325 4.320 0.192 0.000 0.270 188 K C -0.485 175.878 176.600 -0.396 0.000 1.016 188 K CA 0.303 56.478 56.287 -0.187 0.000 0.754 188 K CB -2.173 30.292 32.500 -0.058 0.000 1.326 188 K HN 0.255 nan 8.250 nan 0.000 0.465 189 V N 1.569 121.089 119.914 -0.657 0.000 2.720 189 V HA -0.070 4.165 4.120 0.192 0.000 0.307 189 V C 1.351 177.207 176.094 -0.396 0.000 1.071 189 V CA 1.013 62.720 62.300 -0.988 0.000 1.199 189 V CB 0.779 32.254 31.823 -0.581 0.000 0.900 189 V HN 0.539 nan 8.190 nan 0.000 0.494 190 T N 2.597 117.059 114.554 -0.154 0.000 2.943 190 T HA 0.495 4.960 4.350 0.192 0.000 0.284 190 T C -0.310 174.422 174.700 0.054 0.000 1.015 190 T CA -0.799 61.324 62.100 0.037 0.000 1.042 190 T CB 1.375 70.342 68.868 0.165 0.000 1.055 190 T HN 0.660 nan 8.240 nan 0.000 0.500 191 Q N 0.091 119.912 119.800 0.036 0.000 2.330 191 Q HA 0.393 4.848 4.340 0.192 0.000 0.279 191 Q C 1.387 177.419 176.000 0.053 0.000 1.024 191 Q CA 1.349 57.173 55.803 0.034 0.000 0.900 191 Q CB -0.339 28.413 28.738 0.023 0.000 1.221 191 Q HN 1.300 nan 8.270 nan 0.000 0.396 192 G N 2.365 111.197 108.800 0.053 0.000 2.179 192 G HA2 -0.317 3.759 3.960 0.192 0.000 0.260 192 G HA3 -0.317 3.759 3.960 0.192 0.000 0.260 192 G C 0.082 175.029 174.900 0.078 0.000 0.977 192 G CA 0.370 45.502 45.100 0.054 0.000 0.641 192 G HN 1.008 nan 8.290 nan 0.000 0.533 193 S N -0.577 115.199 115.700 0.126 0.000 2.624 193 S HA 0.674 5.260 4.470 0.192 0.000 0.263 193 S C 0.121 174.823 174.600 0.170 0.000 1.287 193 S CA 0.516 58.828 58.200 0.188 0.000 0.990 193 S CB 1.816 65.253 63.200 0.394 0.000 0.950 193 S HN 0.536 nan 8.310 nan 0.000 0.561 194 T N 1.366 116.021 114.554 0.169 0.000 2.771 194 T HA 0.524 4.989 4.350 0.192 0.000 0.281 194 T C -0.545 174.278 174.700 0.204 0.000 0.982 194 T CA -0.415 61.769 62.100 0.140 0.000 0.978 194 T CB 0.046 68.963 68.868 0.082 0.000 0.930 194 T HN 0.759 nan 8.240 nan 0.000 0.447 195 C N 2.918 122.343 119.300 0.209 0.000 2.493 195 C HA 0.928 5.504 4.460 0.192 0.000 0.326 195 C C 0.424 175.539 174.990 0.208 0.000 1.200 195 C CA -0.816 58.380 59.018 0.297 0.000 1.739 195 C CB 0.774 28.719 27.740 0.342 0.000 2.300 195 C HN 1.000 nan 8.230 nan 0.000 0.500 196 A N 2.030 125.003 122.820 0.255 0.000 2.343 196 A HA 0.798 5.233 4.320 0.192 0.000 0.316 196 A C -1.118 176.664 177.584 0.330 0.000 1.104 196 A CA -0.294 51.847 52.037 0.173 0.000 0.768 196 A CB 0.882 19.960 19.000 0.131 0.000 1.213 196 A HN 0.726 nan 8.150 nan 0.000 0.456 197 V N 2.847 122.865 119.914 0.174 0.000 2.376 197 V HA 0.380 4.615 4.120 0.192 0.000 0.287 197 V C -1.194 174.988 176.094 0.147 0.000 1.015 197 V CA -0.254 62.200 62.300 0.257 0.000 0.834 197 V CB 0.734 32.621 31.823 0.107 0.000 1.001 197 V HN 0.710 nan 8.190 nan 0.000 0.428 198 F N 3.105 123.149 119.950 0.157 0.000 2.404 198 F HA 0.709 5.356 4.527 0.201 0.000 0.358 198 F C 0.951 176.826 175.800 0.126 0.000 1.120 198 F CA -0.003 58.073 58.000 0.127 0.000 1.144 198 F CB 1.346 40.416 39.000 0.117 0.000 1.133 198 F HN 0.765 nan 8.300 nan 0.000 0.495 199 G N 4.168 113.108 108.800 0.234 0.000 3.421 199 G HA2 -0.124 3.952 3.960 0.192 0.000 0.686 199 G HA3 -0.124 3.952 3.960 0.192 0.000 0.686 199 G C -0.797 174.188 174.900 0.143 0.000 1.056 199 G CA -1.076 44.136 45.100 0.185 0.000 0.891 199 G HN 0.694 nan 8.290 nan 0.000 0.514 200 L N 2.703 124.005 121.223 0.131 0.000 3.154 200 L HA 0.447 4.902 4.340 0.192 0.000 0.266 200 L C 1.610 178.538 176.870 0.096 0.000 1.300 200 L CA 0.010 54.920 54.840 0.117 0.000 1.028 200 L CB 0.195 42.349 42.059 0.158 0.000 1.412 200 L HN 0.769 nan 8.230 nan 0.000 0.564 201 G N -0.380 108.472 108.800 0.087 0.000 2.494 201 G HA2 0.312 4.388 3.960 0.192 0.000 0.270 201 G HA3 0.312 4.388 3.960 0.192 0.000 0.270 201 G C 1.077 176.018 174.900 0.068 0.000 1.423 201 G CA 0.245 45.387 45.100 0.070 0.000 1.055 201 G HN 0.255 nan 8.290 nan 0.000 0.536 202 G N -1.293 107.544 108.800 0.061 0.000 2.476 202 G HA2 -0.177 3.898 3.960 0.192 0.000 0.218 202 G HA3 -0.177 3.898 3.960 0.192 0.000 0.218 202 G C 1.641 176.584 174.900 0.072 0.000 1.164 202 G CA 1.590 46.732 45.100 0.070 0.000 0.768 202 G HN 0.426 nan 8.290 nan 0.000 0.560 203 V N 1.344 121.298 119.914 0.066 0.000 2.379 203 V HA 0.009 4.245 4.120 0.192 0.000 0.245 203 V C 3.127 179.234 176.094 0.022 0.000 1.044 203 V CA 1.813 64.143 62.300 0.050 0.000 1.036 203 V CB -1.032 30.835 31.823 0.073 0.000 0.664 203 V HN 0.435 nan 8.190 nan 0.000 0.453 204 G N -0.090 108.737 108.800 0.046 0.000 2.422 204 G HA2 -0.186 3.890 3.960 0.192 0.000 0.218 204 G HA3 -0.186 3.890 3.960 0.192 0.000 0.218 204 G C 1.594 176.498 174.900 0.007 0.000 1.146 204 G CA 0.762 45.881 45.100 0.032 0.000 0.769 204 G HN 0.458 nan 8.290 nan 0.000 0.547 205 L N 0.791 122.037 121.223 0.039 0.000 2.093 205 L HA -0.062 4.394 4.340 0.192 0.000 0.208 205 L C 3.107 180.003 176.870 0.043 0.000 1.085 205 L CA 1.086 55.956 54.840 0.051 0.000 0.755 205 L CB -0.258 41.849 42.059 0.081 0.000 0.904 205 L HN 0.171 nan 8.230 nan 0.000 0.435 206 S N -0.642 115.074 115.700 0.027 0.000 2.402 206 S HA -0.111 4.474 4.470 0.192 0.000 0.229 206 S C 2.036 176.563 174.600 -0.123 0.000 1.021 206 S CA 0.864 59.055 58.200 -0.015 0.000 0.974 206 S CB -0.098 63.043 63.200 -0.099 0.000 0.800 206 S HN 0.157 nan 8.310 nan 0.000 0.484 207 V N 2.257 122.057 119.914 -0.190 0.000 2.343 207 V HA -0.164 4.071 4.120 0.192 0.000 0.247 207 V C 2.072 177.968 176.094 -0.331 0.000 1.051 207 V CA 1.481 63.551 62.300 -0.384 0.000 1.036 207 V CB -0.663 30.854 31.823 -0.511 0.000 0.654 207 V HN 0.453 nan 8.190 nan 0.000 0.451 208 I N -0.636 119.831 120.570 -0.172 0.000 2.163 208 I HA -0.349 3.937 4.170 0.192 0.000 0.243 208 I C 2.565 178.655 176.117 -0.045 0.000 1.085 208 I CA 1.976 63.219 61.300 -0.094 0.000 1.347 208 I CB -0.353 37.633 38.000 -0.023 0.000 1.044 208 I HN 0.281 nan 8.210 nan 0.000 0.408 209 M N 0.283 119.903 119.600 0.034 0.000 2.082 209 M HA -0.200 4.395 4.480 0.192 0.000 0.258 209 M C 2.378 178.740 176.300 0.103 0.000 1.069 209 M CA 2.281 57.677 55.300 0.160 0.000 1.102 209 M CB -1.009 31.797 32.600 0.342 0.000 1.336 209 M HN 0.405 nan 8.290 nan 0.000 0.404 210 G N -0.650 108.072 108.800 -0.130 0.000 2.418 210 G HA2 -0.198 3.878 3.960 0.192 0.000 0.217 210 G HA3 -0.198 3.878 3.960 0.192 0.000 0.217 210 G C 1.496 176.178 174.900 -0.363 0.000 1.158 210 G CA 1.041 45.794 45.100 -0.580 0.000 0.771 210 G HN 0.490 nan 8.290 nan 0.000 0.545 211 C N 0.079 119.214 119.300 -0.276 0.000 2.429 211 C HA 0.034 4.610 4.460 0.192 0.000 0.277 211 C C 2.723 177.660 174.990 -0.088 0.000 1.262 211 C CA 1.195 60.107 59.018 -0.177 0.000 1.733 211 C CB -0.608 27.058 27.740 -0.123 0.000 2.010 211 C HN 0.556 nan 8.230 nan 0.000 0.483 212 K N 1.117 121.490 120.400 -0.045 0.000 2.057 212 K HA -0.103 4.333 4.320 0.192 0.000 0.206 212 K C 2.144 178.754 176.600 0.017 0.000 1.050 212 K CA 1.486 57.776 56.287 0.006 0.000 0.935 212 K CB -0.297 32.227 32.500 0.040 0.000 0.715 212 K HN 0.397 nan 8.250 nan 0.000 0.439 213 A N 0.931 123.766 122.820 0.025 0.000 1.972 213 A HA -0.088 4.347 4.320 0.192 0.000 0.219 213 A C 2.164 179.747 177.584 -0.002 0.000 1.169 213 A CA 1.805 53.877 52.037 0.058 0.000 0.635 213 A CB -0.599 18.487 19.000 0.142 0.000 0.810 213 A HN 0.463 nan 8.150 nan 0.000 0.446 214 A N -1.950 120.825 122.820 -0.075 0.000 2.238 214 A HA 0.406 4.841 4.320 0.192 0.000 0.208 214 A C 1.733 179.294 177.584 -0.039 0.000 1.177 214 A CA 1.219 53.206 52.037 -0.083 0.000 0.804 214 A CB -0.851 18.050 19.000 -0.164 0.000 0.823 214 A HN 1.908 nan 8.150 nan 0.000 0.482 215 G N -1.885 106.906 108.800 -0.014 0.000 2.131 215 G HA2 0.129 4.204 3.960 0.192 0.000 0.223 215 G HA3 0.129 4.204 3.960 0.192 0.000 0.223 215 G C 0.391 175.302 174.900 0.018 0.000 0.990 215 G CA 0.186 45.291 45.100 0.008 0.000 0.671 215 G HN 1.577 nan 8.290 nan 0.000 0.521 216 A N -0.106 122.724 122.820 0.016 0.000 2.531 216 A HA 0.701 5.137 4.320 0.192 0.000 0.236 216 A C 1.699 179.311 177.584 0.046 0.000 1.062 216 A CA 1.140 53.206 52.037 0.049 0.000 0.760 216 A CB 0.428 19.463 19.000 0.058 0.000 0.995 216 A HN 1.816 nan 8.150 nan 0.000 0.501 217 A N 2.963 125.817 122.820 0.056 0.000 1.970 217 A HA 0.158 4.593 4.320 0.192 0.000 0.216 217 A C 1.198 178.806 177.584 0.039 0.000 1.170 217 A CA 0.879 52.942 52.037 0.042 0.000 0.645 217 A CB 0.056 19.081 19.000 0.042 0.000 0.816 217 A HN 0.777 nan 8.150 nan 0.000 0.447 218 R N -1.011 119.518 120.500 0.050 0.000 2.574 218 R HA 0.668 5.123 4.340 0.192 0.000 0.288 218 R C -1.785 174.545 176.300 0.049 0.000 1.004 218 R CA -0.303 55.820 56.100 0.038 0.000 0.895 218 R CB 1.842 32.162 30.300 0.033 0.000 1.191 218 R HN 0.219 nan 8.270 nan 0.000 0.444 219 I N 4.748 125.335 120.570 0.028 0.000 2.476 219 I HA 0.349 4.634 4.170 0.192 0.000 0.281 219 I C -0.532 175.580 176.117 -0.008 0.000 1.040 219 I CA -0.468 60.849 61.300 0.029 0.000 1.094 219 I CB 1.694 39.705 38.000 0.019 0.000 1.219 219 I HN 0.432 nan 8.210 nan 0.000 0.450 220 I N 5.378 125.939 120.570 -0.015 0.000 2.304 220 I HA 0.383 4.668 4.170 0.192 0.000 0.291 220 I C 0.936 176.983 176.117 -0.117 0.000 1.018 220 I CA -0.265 60.986 61.300 -0.082 0.000 1.260 220 I CB 1.277 39.222 38.000 -0.093 0.000 1.390 220 I HN 0.584 nan 8.210 nan 0.000 0.475 221 G N 5.660 114.367 108.800 -0.155 0.000 2.395 221 G HA2 0.542 4.617 3.960 0.192 0.000 0.283 221 G HA3 0.542 4.617 3.960 0.192 0.000 0.283 221 G C -0.650 174.116 174.900 -0.224 0.000 1.178 221 G CA -0.254 44.759 45.100 -0.144 0.000 0.837 221 G HN 0.370 nan 8.290 nan 0.000 0.518 222 V N 2.896 122.698 119.914 -0.187 0.000 2.483 222 V HA 0.534 4.769 4.120 0.192 0.000 0.297 222 V C -0.869 175.255 176.094 0.051 0.000 1.027 222 V CA -0.732 61.445 62.300 -0.205 0.000 0.855 222 V CB 1.707 33.124 31.823 -0.677 0.000 0.995 222 V HN 0.805 nan 8.190 nan 0.000 0.424 223 D N 2.560 123.118 120.400 0.263 0.000 2.736 223 D HA 0.369 5.124 4.640 0.192 0.000 0.223 223 D C 0.568 177.006 176.300 0.230 0.000 1.231 223 D CA -0.480 53.678 54.000 0.264 0.000 0.818 223 D CB 2.621 43.594 40.800 0.287 0.000 1.587 223 D HN 0.503 nan 8.370 nan 0.000 0.463 224 I N -0.343 120.305 120.570 0.130 0.000 3.428 224 I HA 0.195 4.480 4.170 0.192 0.000 0.286 224 I C 0.528 176.633 176.117 -0.020 0.000 1.287 224 I CA 0.101 61.449 61.300 0.081 0.000 1.396 224 I CB -0.072 37.977 38.000 0.081 0.000 1.062 224 I HN -0.045 nan 8.210 nan 0.000 0.471 225 N N 2.952 121.603 118.700 -0.082 0.000 2.546 225 N HA 0.112 4.967 4.740 0.192 0.000 0.238 225 N C 0.870 176.092 175.510 -0.480 0.000 0.984 225 N CA -0.415 52.526 53.050 -0.182 0.000 0.935 225 N CB 1.068 39.498 38.487 -0.096 0.000 1.122 225 N HN 0.406 nan 8.380 nan 0.000 0.510 226 K N 1.592 121.616 120.400 -0.627 0.000 2.362 226 K HA -0.036 4.399 4.320 0.192 0.000 0.200 226 K C 0.003 176.150 176.600 -0.755 0.000 1.046 226 K CA 0.873 56.418 56.287 -1.236 0.000 0.952 226 K CB 0.280 32.404 32.500 -0.627 0.000 0.753 226 K HN 0.209 nan 8.250 nan 0.000 0.466 227 D N 1.570 121.749 120.400 -0.367 0.000 2.309 227 D HA -0.081 4.674 4.640 0.192 0.000 0.212 227 D C 1.196 177.425 176.300 -0.117 0.000 0.968 227 D CA 0.807 54.701 54.000 -0.177 0.000 0.882 227 D CB 0.143 40.885 40.800 -0.097 0.000 0.918 227 D HN 0.224 nan 8.370 nan 0.000 0.503 228 K N -0.101 120.199 120.400 -0.166 0.000 2.459 228 K HA 0.030 4.465 4.320 0.192 0.000 0.193 228 K C 1.406 178.122 176.600 0.193 0.000 1.030 228 K CA 0.043 56.338 56.287 0.014 0.000 1.026 228 K CB -0.034 32.495 32.500 0.049 0.000 0.809 228 K HN 0.178 nan 8.250 nan 0.000 0.504 229 F N 1.250 121.215 119.950 0.025 0.000 2.234 229 F HA 0.040 4.682 4.527 0.192 0.000 0.296 229 F C 2.404 178.217 175.800 0.022 0.000 1.089 229 F CA 0.091 58.104 58.000 0.022 0.000 1.343 229 F CB -1.217 37.795 39.000 0.020 0.000 1.040 229 F HN -0.040 nan 8.300 nan 0.000 0.498 230 A N 0.090 123.039 122.820 0.214 0.000 1.877 230 A HA -0.236 4.199 4.320 0.192 0.000 0.216 230 A C 2.240 179.884 177.584 0.100 0.000 1.186 230 A CA 2.037 54.151 52.037 0.129 0.000 0.620 230 A CB -0.636 18.416 19.000 0.087 0.000 0.822 230 A HN 0.212 nan 8.150 nan 0.000 0.443 231 K N 0.215 120.674 120.400 0.098 0.000 2.097 231 K HA 0.090 4.525 4.320 0.192 0.000 0.205 231 K C 1.936 178.588 176.600 0.087 0.000 1.050 231 K CA 1.500 57.836 56.287 0.082 0.000 0.938 231 K CB -0.577 31.968 32.500 0.075 0.000 0.718 231 K HN 0.309 nan 8.250 nan 0.000 0.442 232 A N 1.013 123.898 122.820 0.109 0.000 1.908 232 A HA -0.201 4.234 4.320 0.192 0.000 0.218 232 A C 1.977 179.596 177.584 0.058 0.000 1.181 232 A CA 1.934 54.023 52.037 0.087 0.000 0.627 232 A CB -0.471 18.591 19.000 0.104 0.000 0.818 232 A HN 0.375 nan 8.150 nan 0.000 0.445 233 K N -0.452 119.983 120.400 0.058 0.000 2.097 233 K HA -0.151 4.284 4.320 0.192 0.000 0.206 233 K C 1.962 178.587 176.600 0.043 0.000 1.049 233 K CA 1.560 57.869 56.287 0.037 0.000 0.933 233 K CB -0.185 32.337 32.500 0.036 0.000 0.717 233 K HN 0.628 nan 8.250 nan 0.000 0.442 234 E N 0.354 120.586 120.200 0.053 0.000 2.118 234 E HA -0.166 4.299 4.350 0.192 0.000 0.195 234 E C 1.734 178.367 176.600 0.056 0.000 0.992 234 E CA 1.598 58.029 56.400 0.051 0.000 0.804 234 E CB 0.020 29.751 29.700 0.052 0.000 0.741 234 E HN 0.246 nan 8.360 nan 0.000 0.458 235 V N -3.780 116.172 119.914 0.064 0.000 3.649 235 V HA 0.433 4.669 4.120 0.192 0.000 0.275 235 V C 1.120 177.253 176.094 0.065 0.000 1.281 235 V CA 0.630 62.975 62.300 0.076 0.000 1.143 235 V CB 0.388 32.267 31.823 0.094 0.000 0.892 235 V HN 0.287 nan 8.190 nan 0.000 0.441 236 G N -0.649 108.179 108.800 0.047 0.000 2.613 236 G HA2 0.121 4.197 3.960 0.192 0.000 0.199 236 G HA3 0.121 4.197 3.960 0.192 0.000 0.199 236 G C 0.401 175.312 174.900 0.018 0.000 0.991 236 G CA -0.021 45.100 45.100 0.035 0.000 0.756 236 G HN 1.313 nan 8.290 nan 0.000 0.515 237 A N 1.051 123.878 122.820 0.011 0.000 2.511 237 A HA 0.556 4.991 4.320 0.192 0.000 0.242 237 A C 1.643 179.218 177.584 -0.016 0.000 1.069 237 A CA 1.583 53.613 52.037 -0.011 0.000 0.763 237 A CB 0.270 19.251 19.000 -0.031 0.000 1.001 237 A HN 1.243 nan 8.150 nan 0.000 0.498 238 T N -0.743 113.798 114.554 -0.022 0.000 3.057 238 T HA 0.220 4.685 4.350 0.192 0.000 0.254 238 T C 0.310 174.985 174.700 -0.041 0.000 1.094 238 T CA 0.813 62.901 62.100 -0.020 0.000 1.088 238 T CB -0.323 68.540 68.868 -0.008 0.000 0.934 238 T HN 0.866 nan 8.240 nan 0.000 0.497 239 E N -0.815 119.339 120.200 -0.076 0.000 2.388 239 E HA 0.518 4.983 4.350 0.192 0.000 0.280 239 E C -1.889 174.581 176.600 -0.217 0.000 1.019 239 E CA -1.070 55.259 56.400 -0.118 0.000 0.806 239 E CB 0.990 30.638 29.700 -0.087 0.000 1.246 239 E HN 0.101 nan 8.360 nan 0.000 0.443 240 C N 0.988 120.073 119.300 -0.359 0.000 2.712 240 C HA 0.799 5.375 4.460 0.192 0.000 0.308 240 C C -0.466 174.132 174.990 -0.653 0.000 1.201 240 C CA -0.509 58.091 59.018 -0.697 0.000 1.554 240 C CB 1.392 28.295 27.740 -1.395 0.000 2.117 240 C HN 0.602 nan 8.230 nan 0.000 0.480 241 V N 1.115 120.719 119.914 -0.515 0.000 2.709 241 V HA 0.685 4.921 4.120 0.192 0.000 0.308 241 V C -0.926 175.248 176.094 0.134 0.000 1.062 241 V CA -0.436 61.795 62.300 -0.115 0.000 0.901 241 V CB 1.913 33.708 31.823 -0.048 0.000 1.003 241 V HN 0.821 nan 8.190 nan 0.000 0.425 242 N N 4.490 123.427 118.700 0.396 0.000 2.469 242 N HA 0.534 5.390 4.740 0.192 0.000 0.253 242 N C -1.923 173.802 175.510 0.359 0.000 0.970 242 N CA -2.367 50.933 53.050 0.417 0.000 0.940 242 N CB 2.054 40.772 38.487 0.384 0.000 1.128 242 N HN 0.402 nan 8.380 nan 0.000 0.503 243 P HA -0.147 nan 4.420 nan 0.000 0.218 243 P C 0.679 178.145 177.300 0.276 0.000 1.146 243 P CA 1.333 64.581 63.100 0.247 0.000 0.813 243 P CB 0.335 32.130 31.700 0.158 0.000 0.778 244 Q N -1.047 118.873 119.800 0.200 0.000 2.364 244 Q HA -0.127 4.328 4.340 0.192 0.000 0.207 244 Q C 0.985 177.041 176.000 0.093 0.000 0.970 244 Q CA 0.861 56.740 55.803 0.127 0.000 0.888 244 Q CB -0.331 28.458 28.738 0.086 0.000 0.951 244 Q HN 0.323 nan 8.270 nan 0.000 0.469 245 D N -1.001 119.454 120.400 0.092 0.000 2.348 245 D HA -0.007 4.749 4.640 0.192 0.000 0.211 245 D C -0.509 175.616 176.300 -0.291 0.000 0.998 245 D CA 0.618 54.538 54.000 -0.133 0.000 0.873 245 D CB 0.267 40.896 40.800 -0.285 0.000 0.925 245 D HN 0.146 nan 8.370 nan 0.000 0.524 246 Y N 0.153 120.474 120.300 0.035 0.000 2.446 246 Y HA 0.298 4.965 4.550 0.195 0.000 0.338 246 Y C 1.532 177.447 175.900 0.025 0.000 1.055 246 Y CA -0.807 57.309 58.100 0.027 0.000 1.101 246 Y CB 1.657 40.132 38.460 0.026 0.000 1.221 246 Y HN -0.401 nan 8.280 nan 0.000 0.460 247 K N 1.034 121.531 120.400 0.163 0.000 2.228 247 K HA 0.025 4.460 4.320 0.192 0.000 0.202 247 K C 0.027 176.692 176.600 0.108 0.000 1.051 247 K CA 0.827 57.177 56.287 0.105 0.000 0.960 247 K CB 0.190 32.729 32.500 0.066 0.000 0.743 247 K HN 0.510 nan 8.250 nan 0.000 0.458 248 K N 1.435 121.917 120.400 0.136 0.000 2.087 248 K HA 0.211 4.646 4.320 0.192 0.000 0.255 248 K C -2.548 174.089 176.600 0.061 0.000 0.988 248 K CA -2.207 54.127 56.287 0.079 0.000 0.915 248 K CB 0.747 33.285 32.500 0.062 0.000 1.043 248 K HN -0.173 nan 8.250 nan 0.000 0.457 249 P HA -0.004 nan 4.420 nan 0.000 0.269 249 P C 0.403 177.692 177.300 -0.018 0.000 1.209 249 P CA -0.083 63.029 63.100 0.021 0.000 0.776 249 P CB 0.485 32.192 31.700 0.012 0.000 0.876 250 I N 2.023 122.589 120.570 -0.007 0.000 2.614 250 I HA -0.233 4.052 4.170 0.192 0.000 0.258 250 I C 2.317 178.417 176.117 -0.029 0.000 1.189 250 I CA 1.284 62.539 61.300 -0.075 0.000 1.462 250 I CB -0.647 37.343 38.000 -0.018 0.000 1.092 250 I HN 0.398 nan 8.210 nan 0.000 0.442 251 Q N -0.191 119.623 119.800 0.024 0.000 2.124 251 Q HA -0.250 4.205 4.340 0.192 0.000 0.202 251 Q C 1.727 177.705 176.000 -0.036 0.000 0.977 251 Q CA 1.819 57.630 55.803 0.013 0.000 0.850 251 Q CB -0.693 28.035 28.738 -0.018 0.000 0.901 251 Q HN 0.579 nan 8.270 nan 0.000 0.429 252 E N 0.811 120.982 120.200 -0.048 0.000 2.072 252 E HA -0.112 4.353 4.350 0.192 0.000 0.191 252 E C 2.236 178.790 176.600 -0.076 0.000 0.985 252 E CA 1.297 57.665 56.400 -0.053 0.000 0.801 252 E CB 0.048 29.727 29.700 -0.036 0.000 0.750 252 E HN 0.190 nan 8.360 nan 0.000 0.452 253 V N 1.699 121.534 119.914 -0.131 0.000 2.287 253 V HA -0.270 3.965 4.120 0.192 0.000 0.248 253 V C 2.344 178.343 176.094 -0.158 0.000 1.053 253 V CA 1.569 63.746 62.300 -0.206 0.000 1.027 253 V CB -0.463 31.053 31.823 -0.512 0.000 0.646 253 V HN 0.252 nan 8.190 nan 0.000 0.447 254 L N -0.522 120.619 121.223 -0.137 0.000 2.093 254 L HA -0.143 4.312 4.340 0.192 0.000 0.208 254 L C 2.627 179.460 176.870 -0.061 0.000 1.085 254 L CA 1.777 56.561 54.840 -0.093 0.000 0.755 254 L CB -0.915 41.114 42.059 -0.049 0.000 0.904 254 L HN 0.338 nan 8.230 nan 0.000 0.435 255 T N -0.738 113.780 114.554 -0.059 0.000 2.746 255 T HA -0.194 4.272 4.350 0.192 0.000 0.267 255 T C 1.742 176.412 174.700 -0.049 0.000 1.039 255 T CA 1.357 63.422 62.100 -0.058 0.000 1.142 255 T CB -0.121 68.709 68.868 -0.064 0.000 0.866 255 T HN 0.377 nan 8.240 nan 0.000 0.444 256 E N 0.634 120.805 120.200 -0.048 0.000 2.051 256 E HA -0.051 4.415 4.350 0.192 0.000 0.192 256 E C 2.219 178.803 176.600 -0.027 0.000 0.991 256 E CA 1.058 57.438 56.400 -0.033 0.000 0.799 256 E CB -0.196 29.488 29.700 -0.027 0.000 0.748 256 E HN 0.462 nan 8.360 nan 0.000 0.449 257 M N 0.378 119.956 119.600 -0.037 0.000 2.213 257 M HA -0.111 4.484 4.480 0.192 0.000 0.263 257 M C 2.016 178.305 176.300 -0.019 0.000 1.062 257 M CA 1.300 56.583 55.300 -0.028 0.000 1.105 257 M CB 0.022 32.595 32.600 -0.045 0.000 1.385 257 M HN 0.040 nan 8.290 nan 0.000 0.417 258 S N -1.129 114.557 115.700 -0.023 0.000 2.597 258 S HA 0.170 4.756 4.470 0.192 0.000 0.224 258 S C 0.145 174.739 174.600 -0.009 0.000 0.955 258 S CA -0.360 57.833 58.200 -0.012 0.000 0.933 258 S CB -0.718 62.474 63.200 -0.015 0.000 0.788 258 S HN 0.577 nan 8.310 nan 0.000 0.488 259 N N 1.123 119.815 118.700 -0.013 0.000 2.727 259 N HA -0.136 4.719 4.740 0.192 0.000 0.249 259 N C 0.603 176.102 175.510 -0.019 0.000 1.048 259 N CA 0.604 53.648 53.050 -0.011 0.000 0.714 259 N CB -1.466 37.021 38.487 0.001 0.000 0.959 259 N HN 0.879 nan 8.380 nan 0.000 0.544 260 G N -2.259 106.518 108.800 -0.038 0.000 2.198 260 G HA2 0.405 4.481 3.960 0.192 0.000 0.156 260 G HA3 0.405 4.481 3.960 0.192 0.000 0.156 260 G C 0.339 175.178 174.900 -0.100 0.000 1.012 260 G CA 0.024 45.087 45.100 -0.062 0.000 0.692 260 G HN 1.378 nan 8.290 nan 0.000 0.492 261 G N -1.846 106.902 108.800 -0.087 0.000 2.465 261 G HA2 0.506 4.581 3.960 0.192 0.000 0.681 261 G HA3 0.506 4.581 3.960 0.192 0.000 0.681 261 G C -0.051 174.793 174.900 -0.093 0.000 1.340 261 G CA 0.158 45.190 45.100 -0.114 0.000 0.884 261 G HN 1.882 nan 8.290 nan 0.000 0.650 262 V N -0.988 118.878 119.914 -0.079 0.000 3.036 262 V HA 0.638 4.873 4.120 0.192 0.000 0.308 262 V C 1.078 177.112 176.094 -0.101 0.000 1.070 262 V CA 0.573 62.849 62.300 -0.040 0.000 1.056 262 V CB 1.622 33.453 31.823 0.014 0.000 1.084 262 V HN 0.717 nan 8.190 nan 0.000 0.471 263 D N 0.730 121.081 120.400 -0.083 0.000 2.123 263 D HA 0.074 4.829 4.640 0.192 0.000 0.200 263 D C -0.088 175.743 176.300 -0.781 0.000 0.976 263 D CA 1.940 55.728 54.000 -0.353 0.000 0.831 263 D CB 0.090 40.720 40.800 -0.284 0.000 0.974 263 D HN 0.559 nan 8.370 nan 0.000 0.469 264 F N 0.024 119.974 119.950 0.001 0.000 2.557 264 F HA 0.245 4.879 4.527 0.179 0.000 0.316 264 F C 0.082 175.782 175.800 -0.165 0.000 1.141 264 F CA -0.998 56.926 58.000 -0.126 0.000 0.922 264 F CB 2.049 41.017 39.000 -0.054 0.000 1.194 264 F HN -0.310 nan 8.300 nan 0.000 0.443 265 S N 1.583 117.171 115.700 -0.188 0.000 2.600 265 S HA 0.891 5.476 4.470 0.192 0.000 0.300 265 S C -1.373 172.975 174.600 -0.420 0.000 1.087 265 S CA -0.712 57.439 58.200 -0.082 0.000 0.965 265 S CB 1.928 65.168 63.200 0.065 0.000 1.089 265 S HN 0.320 nan 8.310 nan 0.000 0.496 266 F N 0.337 120.428 119.950 0.235 0.000 2.557 266 F HA 0.472 5.129 4.527 0.216 0.000 0.316 266 F C 0.100 176.023 175.800 0.205 0.000 1.141 266 F CA -0.631 57.477 58.000 0.180 0.000 0.922 266 F CB 1.932 41.017 39.000 0.142 0.000 1.194 266 F HN 0.601 nan 8.300 nan 0.000 0.443 267 E N 2.934 123.282 120.200 0.247 0.000 2.115 267 E HA 0.433 4.899 4.350 0.192 0.000 0.282 267 E C -0.788 175.939 176.600 0.212 0.000 0.987 267 E CA -0.120 56.382 56.400 0.170 0.000 0.797 267 E CB 1.604 31.328 29.700 0.039 0.000 1.086 267 E HN 0.521 nan 8.360 nan 0.000 0.397 268 V N 6.478 126.535 119.914 0.238 0.000 2.771 268 V HA 0.224 4.459 4.120 0.192 0.000 0.355 268 V C 0.739 176.938 176.094 0.175 0.000 1.289 268 V CA -0.083 62.332 62.300 0.192 0.000 1.231 268 V CB -0.384 31.543 31.823 0.173 0.000 1.396 268 V HN 0.615 nan 8.190 nan 0.000 0.628 269 I N 0.375 121.047 120.570 0.171 0.000 3.746 269 I HA 0.564 4.849 4.170 0.192 0.000 0.262 269 I C 1.601 177.817 176.117 0.165 0.000 1.153 269 I CA 0.743 62.142 61.300 0.166 0.000 1.395 269 I CB 0.630 38.732 38.000 0.170 0.000 1.589 269 I HN 0.431 nan 8.210 nan 0.000 0.441 270 G N 2.533 111.411 108.800 0.130 0.000 2.226 270 G HA2 -0.140 3.935 3.960 0.192 0.000 0.176 270 G HA3 -0.140 3.935 3.960 0.192 0.000 0.176 270 G C -0.209 174.723 174.900 0.053 0.000 1.042 270 G CA -0.617 44.541 45.100 0.096 0.000 0.732 270 G HN 0.239 nan 8.290 nan 0.000 0.494 271 R N -0.619 119.913 120.500 0.055 0.000 2.670 271 R HA 0.642 5.098 4.340 0.192 0.000 0.289 271 R C 1.555 177.872 176.300 0.028 0.000 0.965 271 R CA -0.985 55.138 56.100 0.039 0.000 0.899 271 R CB 1.334 31.667 30.300 0.054 0.000 1.173 271 R HN 0.086 nan 8.270 nan 0.000 0.456 272 L N 1.437 122.672 121.223 0.020 0.000 2.046 272 L HA -0.244 4.211 4.340 0.192 0.000 0.208 272 L C 1.830 178.719 176.870 0.031 0.000 1.077 272 L CA 1.497 56.353 54.840 0.027 0.000 0.747 272 L CB -0.466 41.605 42.059 0.019 0.000 0.896 272 L HN 0.755 nan 8.230 nan 0.000 0.432 273 D N -0.565 119.848 120.400 0.022 0.000 2.117 273 D HA -0.194 4.561 4.640 0.192 0.000 0.197 273 D C 1.939 178.228 176.300 -0.018 0.000 0.987 273 D CA 1.990 55.997 54.000 0.011 0.000 0.829 273 D CB -0.938 39.874 40.800 0.020 0.000 0.961 273 D HN 0.378 nan 8.370 nan 0.000 0.460 274 T N -1.863 112.680 114.554 -0.020 0.000 2.951 274 T HA -0.006 4.460 4.350 0.192 0.000 0.268 274 T C 2.202 176.779 174.700 -0.205 0.000 1.073 274 T CA 0.736 62.767 62.100 -0.114 0.000 1.134 274 T CB -0.452 68.405 68.868 -0.018 0.000 0.884 274 T HN 0.075 nan 8.240 nan 0.000 0.479 275 M N 0.854 120.425 119.600 -0.049 0.000 2.117 275 M HA -0.052 4.543 4.480 0.192 0.000 0.262 275 M C 2.399 178.729 176.300 0.050 0.000 1.065 275 M CA 1.334 56.667 55.300 0.056 0.000 1.114 275 M CB -0.503 32.194 32.600 0.163 0.000 1.361 275 M HN 0.157 nan 8.290 nan 0.000 0.408 276 V N -0.591 119.322 119.914 -0.002 0.000 2.379 276 V HA -0.193 4.042 4.120 0.192 0.000 0.245 276 V C 2.275 178.237 176.094 -0.221 0.000 1.044 276 V CA 2.012 64.243 62.300 -0.115 0.000 1.036 276 V CB -0.931 30.858 31.823 -0.056 0.000 0.664 276 V HN 0.471 nan 8.190 nan 0.000 0.453 277 T N 0.675 115.110 114.554 -0.200 0.000 2.684 277 T HA -0.200 4.265 4.350 0.192 0.000 0.267 277 T C 2.076 176.571 174.700 -0.341 0.000 1.036 277 T CA 1.821 63.795 62.100 -0.211 0.000 1.148 277 T CB -0.428 68.351 68.868 -0.147 0.000 0.863 277 T HN 0.564 nan 8.240 nan 0.000 0.436 278 A N 1.065 123.511 122.820 -0.624 0.000 1.902 278 A HA -0.016 4.419 4.320 0.192 0.000 0.217 278 A C 2.242 179.625 177.584 -0.334 0.000 1.181 278 A CA 1.358 53.004 52.037 -0.653 0.000 0.623 278 A CB -0.782 17.757 19.000 -0.768 0.000 0.818 278 A HN 0.427 nan 8.150 nan 0.000 0.443 279 L N 0.030 121.010 121.223 -0.405 0.000 2.017 279 L HA -0.117 4.339 4.340 0.192 0.000 0.208 279 L C 2.485 179.113 176.870 -0.404 0.000 1.073 279 L CA 2.657 57.161 54.840 -0.560 0.000 0.745 279 L CB -0.705 40.694 42.059 -1.100 0.000 0.894 279 L HN 0.279 nan 8.230 nan 0.000 0.432 280 S N -0.822 114.677 115.700 -0.335 0.000 2.383 280 S HA -0.248 4.338 4.470 0.192 0.000 0.229 280 S C 2.117 176.612 174.600 -0.174 0.000 1.030 280 S CA 1.451 59.509 58.200 -0.237 0.000 1.002 280 S CB -1.041 62.050 63.200 -0.182 0.000 0.829 280 S HN 0.839 nan 8.310 nan 0.000 0.467 281 C N 1.915 121.140 119.300 -0.124 0.000 2.500 281 C HA 0.267 4.842 4.460 0.192 0.000 0.273 281 C C 1.623 176.561 174.990 -0.088 0.000 1.428 281 C CA -1.220 57.764 59.018 -0.055 0.000 1.766 281 C CB -2.428 25.358 27.740 0.078 0.000 1.817 281 C HN 0.684 nan 8.230 nan 0.000 0.543 282 C N 0.949 120.162 119.300 -0.146 0.000 2.534 282 C HA 0.420 4.995 4.460 0.192 0.000 0.385 282 C C 0.590 175.433 174.990 -0.246 0.000 1.264 282 C CA -0.610 58.297 59.018 -0.185 0.000 2.342 282 C CB 0.079 27.693 27.740 -0.210 0.000 2.564 282 C HN 0.673 nan 8.230 nan 0.000 0.603 283 Q N 1.874 121.483 119.800 -0.319 0.000 2.286 283 Q HA 0.007 4.462 4.340 0.192 0.000 0.290 283 Q C 1.411 177.137 176.000 -0.455 0.000 1.049 283 Q CA 0.954 56.489 55.803 -0.446 0.000 0.923 283 Q CB 0.755 29.041 28.738 -0.753 0.000 1.183 283 Q HN 1.026 nan 8.270 nan 0.000 0.383 284 E N 3.040 123.028 120.200 -0.353 0.000 2.204 284 E HA -0.160 4.305 4.350 0.192 0.000 0.195 284 E C 0.962 177.413 176.600 -0.248 0.000 0.990 284 E CA 1.228 57.471 56.400 -0.263 0.000 0.821 284 E CB 0.015 29.599 29.700 -0.193 0.000 0.750 284 E HN 0.571 nan 8.360 nan 0.000 0.477 285 A N 0.493 123.119 122.820 -0.323 0.000 1.997 285 A HA 0.051 4.487 4.320 0.192 0.000 0.212 285 A C 1.196 178.714 177.584 -0.110 0.000 1.178 285 A CA 0.711 52.636 52.037 -0.187 0.000 0.698 285 A CB -0.194 18.744 19.000 -0.103 0.000 0.842 285 A HN 0.553 nan 8.150 nan 0.000 0.458 286 Y N -3.222 117.012 120.300 -0.110 0.000 2.729 286 Y HA 0.512 5.174 4.550 0.187 0.000 0.266 286 Y C 0.672 176.457 175.900 -0.192 0.000 1.064 286 Y CA -1.166 56.859 58.100 -0.125 0.000 1.251 286 Y CB -0.825 37.569 38.460 -0.110 0.000 1.379 286 Y HN 0.095 nan 8.280 nan 0.000 0.569 287 G N 1.345 109.978 108.800 -0.279 0.000 2.594 287 G HA2 0.457 4.532 3.960 0.192 0.000 0.243 287 G HA3 0.457 4.532 3.960 0.192 0.000 0.243 287 G C -1.021 173.751 174.900 -0.214 0.000 1.229 287 G CA -0.123 44.810 45.100 -0.278 0.000 0.843 287 G HN 0.113 nan 8.290 nan 0.000 0.578 288 V N 0.321 120.081 119.914 -0.257 0.000 2.588 288 V HA 0.588 4.824 4.120 0.192 0.000 0.304 288 V C -0.036 175.984 176.094 -0.124 0.000 1.042 288 V CA -0.730 61.501 62.300 -0.114 0.000 0.877 288 V CB 1.833 33.671 31.823 0.025 0.000 0.996 288 V HN 0.801 nan 8.190 nan 0.000 0.425 289 S N 3.469 119.126 115.700 -0.071 0.000 2.502 289 S HA 0.777 5.363 4.470 0.192 0.000 0.304 289 S C -0.967 173.672 174.600 0.065 0.000 1.097 289 S CA -0.443 57.712 58.200 -0.075 0.000 1.045 289 S CB 1.560 64.693 63.200 -0.111 0.000 1.019 289 S HN 0.487 nan 8.310 nan 0.000 0.481 290 V N 6.454 126.314 119.914 -0.090 0.000 2.409 290 V HA 0.470 4.705 4.120 0.192 0.000 0.291 290 V C -0.155 175.994 176.094 0.092 0.000 1.020 290 V CA -0.682 61.624 62.300 0.010 0.000 0.848 290 V CB 1.358 33.187 31.823 0.010 0.000 0.990 290 V HN 0.824 nan 8.190 nan 0.000 0.430 291 I N 4.899 125.503 120.570 0.057 0.000 2.396 291 I HA 0.196 4.482 4.170 0.192 0.000 0.289 291 I C 0.765 176.911 176.117 0.048 0.000 1.056 291 I CA 0.129 61.453 61.300 0.040 0.000 1.365 291 I CB 1.400 39.348 38.000 -0.087 0.000 1.407 291 I HN 0.415 nan 8.210 nan 0.000 0.509 292 V N 5.151 125.125 119.914 0.101 0.000 3.359 292 V HA 0.169 4.404 4.120 0.192 0.000 0.245 292 V C 1.267 177.420 176.094 0.099 0.000 1.247 292 V CA 0.245 62.607 62.300 0.104 0.000 1.145 292 V CB 0.229 32.137 31.823 0.142 0.000 0.906 292 V HN 0.854 nan 8.190 nan 0.000 0.464 293 G N 0.516 109.380 108.800 0.106 0.000 2.594 293 G HA2 0.383 4.459 3.960 0.192 0.000 0.243 293 G HA3 0.383 4.459 3.960 0.192 0.000 0.243 293 G C -0.591 174.362 174.900 0.089 0.000 1.229 293 G CA -0.008 45.164 45.100 0.119 0.000 0.843 293 G HN 0.079 nan 8.290 nan 0.000 0.578 294 V N 4.429 124.420 119.914 0.129 0.000 2.383 294 V HA 0.307 4.542 4.120 0.192 0.000 0.275 294 V C -1.411 174.670 176.094 -0.022 0.000 1.036 294 V CA -1.133 61.209 62.300 0.071 0.000 0.889 294 V CB 1.477 33.395 31.823 0.159 0.000 0.985 294 V HN 0.701 nan 8.190 nan 0.000 0.459 295 P HA 0.391 nan 4.420 nan 0.000 0.278 295 P C -2.874 174.357 177.300 -0.115 0.000 1.258 295 P CA -2.105 60.953 63.100 -0.070 0.000 0.811 295 P CB 0.524 32.192 31.700 -0.053 0.000 1.063 296 P HA 0.118 nan 4.420 nan 0.000 0.271 296 P C -0.374 176.885 177.300 -0.068 0.000 1.216 296 P CA 0.175 63.213 63.100 -0.105 0.000 0.776 296 P CB -0.040 31.617 31.700 -0.071 0.000 0.881 297 D N 1.850 122.214 120.400 -0.060 0.000 2.533 297 D HA -0.007 4.748 4.640 0.192 0.000 0.236 297 D C 0.108 176.391 176.300 -0.028 0.000 1.137 297 D CA 1.203 55.182 54.000 -0.036 0.000 0.867 297 D CB -0.070 40.715 40.800 -0.024 0.000 1.170 297 D HN 0.323 nan 8.370 nan 0.000 0.474 298 S N 0.507 116.193 115.700 -0.024 0.000 3.127 298 S HA -0.253 4.332 4.470 0.192 0.000 0.281 298 S C -0.096 174.492 174.600 -0.020 0.000 1.293 298 S CA 0.685 58.873 58.200 -0.019 0.000 1.156 298 S CB -1.416 61.777 63.200 -0.013 0.000 1.389 298 S HN 0.749 nan 8.310 nan 0.000 0.672 299 Q N 0.916 120.701 119.800 -0.024 0.000 2.243 299 Q HA 0.426 4.881 4.340 0.192 0.000 0.252 299 Q C 0.001 175.988 176.000 -0.021 0.000 0.909 299 Q CA -0.233 55.558 55.803 -0.020 0.000 0.922 299 Q CB 0.789 29.515 28.738 -0.020 0.000 1.215 299 Q HN 0.440 nan 8.270 nan 0.000 0.427 300 N N 1.618 120.310 118.700 -0.014 0.000 2.487 300 N HA 0.344 5.200 4.740 0.192 0.000 0.292 300 N C -0.777 174.734 175.510 0.001 0.000 1.108 300 N CA -0.582 52.461 53.050 -0.011 0.000 0.956 300 N CB 0.965 39.448 38.487 -0.007 0.000 1.176 300 N HN 0.299 nan 8.380 nan 0.000 0.484 301 L N -0.568 120.662 121.223 0.011 0.000 2.416 301 L HA 0.648 5.103 4.340 0.192 0.000 0.262 301 L C 0.273 177.171 176.870 0.047 0.000 1.093 301 L CA -0.423 54.440 54.840 0.039 0.000 0.801 301 L CB 1.048 43.153 42.059 0.077 0.000 1.191 301 L HN 0.311 nan 8.230 nan 0.000 0.459 302 S N 1.438 117.168 115.700 0.049 0.000 2.473 302 S HA 0.909 5.494 4.470 0.192 0.000 0.307 302 S C -0.602 174.025 174.600 0.045 0.000 1.094 302 S CA -0.635 57.590 58.200 0.040 0.000 1.070 302 S CB 0.753 63.965 63.200 0.020 0.000 1.019 302 S HN 0.891 nan 8.310 nan 0.000 0.480 303 M N 2.845 122.472 119.600 0.045 0.000 2.644 303 M HA 0.589 5.184 4.480 0.192 0.000 0.273 303 M C -1.262 175.036 176.300 -0.004 0.000 1.253 303 M CA -0.786 54.521 55.300 0.012 0.000 0.852 303 M CB 1.096 33.711 32.600 0.024 0.000 1.708 303 M HN 0.404 nan 8.290 nan 0.000 0.471 304 N N 2.054 120.729 118.700 -0.042 0.000 2.414 304 N HA 0.449 5.304 4.740 0.192 0.000 0.256 304 N C -2.065 173.415 175.510 -0.050 0.000 1.029 304 N CA -1.916 51.110 53.050 -0.041 0.000 0.948 304 N CB 1.362 39.817 38.487 -0.053 0.000 1.102 304 N HN 0.583 nan 8.380 nan 0.000 0.496 305 P HA -0.088 nan 4.420 nan 0.000 0.228 305 P C 1.401 178.677 177.300 -0.040 0.000 1.151 305 P CA 0.592 63.681 63.100 -0.018 0.000 0.770 305 P CB 0.278 31.981 31.700 0.006 0.000 0.786 306 M N -0.746 118.825 119.600 -0.049 0.000 2.346 306 M HA -0.074 4.521 4.480 0.192 0.000 0.263 306 M C 2.080 178.329 176.300 -0.085 0.000 1.064 306 M CA 1.083 56.348 55.300 -0.058 0.000 1.083 306 M CB -1.408 31.160 32.600 -0.054 0.000 1.399 306 M HN 0.036 nan 8.290 nan 0.000 0.435 307 L N -0.767 120.387 121.223 -0.115 0.000 2.131 307 L HA -0.217 4.238 4.340 0.192 0.000 0.210 307 L C 2.229 179.003 176.870 -0.160 0.000 1.092 307 L CA 0.944 55.684 54.840 -0.168 0.000 0.759 307 L CB -0.527 41.382 42.059 -0.250 0.000 0.903 307 L HN 0.283 nan 8.230 nan 0.000 0.435 308 L N -1.462 119.692 121.223 -0.115 0.000 2.202 308 L HA -0.122 4.333 4.340 0.192 0.000 0.205 308 L C 2.394 179.233 176.870 -0.052 0.000 1.083 308 L CA 0.213 55.009 54.840 -0.073 0.000 0.790 308 L CB -0.302 41.750 42.059 -0.012 0.000 0.942 308 L HN 0.172 nan 8.230 nan 0.000 0.452 309 L N 0.348 121.544 121.223 -0.046 0.000 2.127 309 L HA -0.211 4.244 4.340 0.192 0.000 0.211 309 L C 2.740 179.585 176.870 -0.042 0.000 1.089 309 L CA 1.982 56.801 54.840 -0.034 0.000 0.757 309 L CB -0.423 41.619 42.059 -0.029 0.000 0.899 309 L HN 0.339 nan 8.230 nan 0.000 0.434 310 S N -1.592 114.071 115.700 -0.061 0.000 2.447 310 S HA 0.118 4.703 4.470 0.192 0.000 0.233 310 S C 1.583 176.144 174.600 -0.064 0.000 1.006 310 S CA 0.735 58.896 58.200 -0.066 0.000 0.957 310 S CB -0.168 62.978 63.200 -0.090 0.000 0.773 310 S HN 0.654 nan 8.310 nan 0.000 0.507 311 G N 0.406 109.167 108.800 -0.065 0.000 2.613 311 G HA2 -0.086 3.989 3.960 0.192 0.000 0.199 311 G HA3 -0.086 3.989 3.960 0.192 0.000 0.199 311 G C 0.076 174.938 174.900 -0.063 0.000 0.991 311 G CA -0.679 44.392 45.100 -0.049 0.000 0.756 311 G HN 0.420 nan 8.290 nan 0.000 0.515 312 R N 0.814 121.252 120.500 -0.103 0.000 2.756 312 R HA 0.455 4.911 4.340 0.192 0.000 0.264 312 R C -0.345 175.923 176.300 -0.053 0.000 1.026 312 R CA 0.842 56.870 56.100 -0.119 0.000 1.121 312 R CB 0.304 30.492 30.300 -0.187 0.000 0.999 312 R HN 0.131 nan 8.270 nan 0.000 0.449 313 T N 1.751 116.286 114.554 -0.032 0.000 2.797 313 T HA 0.249 4.715 4.350 0.192 0.000 0.279 313 T C -1.296 173.472 174.700 0.113 0.000 0.991 313 T CA -0.462 61.664 62.100 0.043 0.000 0.979 313 T CB 0.865 69.757 68.868 0.040 0.000 0.943 313 T HN 0.391 nan 8.240 nan 0.000 0.444 314 W N 5.540 126.803 121.300 -0.063 0.000 2.600 314 W HA 0.596 5.229 4.660 -0.044 0.000 0.325 314 W C -0.631 175.852 176.519 -0.060 0.000 1.034 314 W CA -1.593 55.709 57.345 -0.072 0.000 1.226 314 W CB 0.991 30.408 29.460 -0.072 0.000 1.379 314 W HN 0.691 nan 8.180 nan 0.000 0.466 315 K N 3.670 124.129 120.400 0.099 0.000 2.522 315 K HA 0.939 5.374 4.320 0.192 0.000 0.275 315 K C -0.629 175.892 176.600 -0.133 0.000 1.006 315 K CA -1.005 55.242 56.287 -0.067 0.000 0.890 315 K CB 1.832 34.324 32.500 -0.013 0.000 1.475 315 K HN 0.519 nan 8.250 nan 0.000 0.441 316 G N -0.622 108.085 108.800 -0.154 0.000 2.733 316 G HA2 0.808 4.883 3.960 0.192 0.000 0.288 316 G HA3 0.808 4.883 3.960 0.192 0.000 0.288 316 G C -1.704 173.133 174.900 -0.104 0.000 1.373 316 G CA -0.684 44.338 45.100 -0.131 0.000 0.895 316 G HN 0.799 nan 8.290 nan 0.000 0.479 317 A N -0.467 122.305 122.820 -0.079 0.000 2.605 317 A HA 0.646 5.081 4.320 0.192 0.000 0.294 317 A C -1.440 176.127 177.584 -0.027 0.000 1.062 317 A CA -0.526 51.469 52.037 -0.070 0.000 0.682 317 A CB 1.290 20.262 19.000 -0.046 0.000 1.278 317 A HN 0.612 nan 8.150 nan 0.000 0.410 318 I N 1.544 122.107 120.570 -0.011 0.000 2.385 318 I HA 0.396 4.681 4.170 0.192 0.000 0.294 318 I C 0.552 176.825 176.117 0.261 0.000 0.988 318 I CA -0.017 61.366 61.300 0.139 0.000 1.265 318 I CB 0.777 38.850 38.000 0.122 0.000 1.388 318 I HN 0.948 nan 8.210 nan 0.000 0.480 319 F N 5.793 125.844 119.950 0.170 0.000 3.091 319 F HA -0.250 4.391 4.527 0.190 0.000 0.288 319 F C 1.222 177.102 175.800 0.133 0.000 0.907 319 F CA 0.933 59.024 58.000 0.151 0.000 1.028 319 F CB -1.225 37.722 39.000 -0.088 0.000 1.022 319 F HN 0.883 nan 8.300 nan 0.000 0.665 320 G N -0.010 108.775 108.800 -0.026 0.000 2.187 320 G HA2 0.078 4.153 3.960 0.192 0.000 0.261 320 G HA3 0.078 4.153 3.960 0.192 0.000 0.261 320 G C 2.240 176.895 174.900 -0.407 0.000 1.000 320 G CA 1.181 46.140 45.100 -0.236 0.000 0.718 320 G HN 2.360 nan 8.290 nan 0.000 0.519 321 G N -2.057 106.635 108.800 -0.180 0.000 2.184 321 G HA2 -0.222 3.853 3.960 0.192 0.000 0.264 321 G HA3 -0.222 3.853 3.960 0.192 0.000 0.264 321 G C 0.353 175.179 174.900 -0.123 0.000 0.975 321 G CA 0.497 45.505 45.100 -0.153 0.000 0.642 321 G HN 1.186 nan 8.290 nan 0.000 0.536 322 F N 1.676 121.624 119.950 -0.005 0.000 2.504 322 F HA 0.394 5.043 4.527 0.202 0.000 0.369 322 F C 1.331 177.225 175.800 0.157 0.000 1.082 322 F CA -0.240 57.779 58.000 0.032 0.000 1.216 322 F CB 0.757 39.696 39.000 -0.102 0.000 1.108 322 F HN -0.067 nan 8.300 nan 0.000 0.554 323 K N 2.328 122.923 120.400 0.324 0.000 2.419 323 K HA 0.032 4.467 4.320 0.192 0.000 0.282 323 K C 1.176 177.920 176.600 0.240 0.000 1.056 323 K CA 0.202 56.624 56.287 0.225 0.000 1.035 323 K CB 0.534 33.128 32.500 0.156 0.000 0.921 323 K HN 0.788 nan 8.250 nan 0.000 0.472 324 S N 3.311 119.124 115.700 0.189 0.000 2.355 324 S HA -0.192 4.394 4.470 0.192 0.000 0.222 324 S C 1.891 176.554 174.600 0.105 0.000 1.031 324 S CA 0.836 59.152 58.200 0.193 0.000 0.993 324 S CB -0.034 63.100 63.200 -0.110 0.000 0.859 324 S HN 0.635 nan 8.310 nan 0.000 0.453 325 K N 0.997 121.424 120.400 0.044 0.000 2.155 325 K HA -0.057 4.379 4.320 0.192 0.000 0.203 325 K C 1.334 177.960 176.600 0.043 0.000 1.052 325 K CA 1.372 57.674 56.287 0.026 0.000 0.948 325 K CB -0.140 32.363 32.500 0.004 0.000 0.728 325 K HN 0.260 nan 8.250 nan 0.000 0.448 326 D N -0.244 120.192 120.400 0.061 0.000 2.149 326 D HA -0.067 4.688 4.640 0.192 0.000 0.201 326 D C 1.756 178.090 176.300 0.057 0.000 0.972 326 D CA 1.069 55.105 54.000 0.060 0.000 0.835 326 D CB 0.070 40.916 40.800 0.077 0.000 0.966 326 D HN 0.090 nan 8.370 nan 0.000 0.476 327 S N -0.284 115.456 115.700 0.067 0.000 2.421 327 S HA -0.017 4.568 4.470 0.192 0.000 0.224 327 S C 2.302 176.859 174.600 -0.073 0.000 1.035 327 S CA 0.037 58.225 58.200 -0.020 0.000 0.953 327 S CB 0.101 63.251 63.200 -0.083 0.000 0.810 327 S HN 0.032 nan 8.310 nan 0.000 0.497 328 V N 3.187 123.109 119.914 0.014 0.000 2.287 328 V HA -0.133 4.103 4.120 0.192 0.000 0.248 328 V C -0.837 175.273 176.094 0.026 0.000 1.053 328 V CA 1.920 64.241 62.300 0.036 0.000 1.027 328 V CB -1.619 30.265 31.823 0.101 0.000 0.646 328 V HN 0.348 nan 8.190 nan 0.000 0.447 329 P HA -0.144 nan 4.420 nan 0.000 0.217 329 P C 1.571 178.890 177.300 0.031 0.000 1.150 329 P CA 1.230 64.347 63.100 0.029 0.000 0.832 329 P CB -0.007 31.709 31.700 0.025 0.000 0.787 330 K N 0.345 120.760 120.400 0.025 0.000 2.057 330 K HA -0.075 4.360 4.320 0.192 0.000 0.206 330 K C 1.941 178.577 176.600 0.060 0.000 1.050 330 K CA 1.437 57.745 56.287 0.036 0.000 0.935 330 K CB -1.376 31.145 32.500 0.034 0.000 0.715 330 K HN 0.056 nan 8.250 nan 0.000 0.439 331 L N -0.169 121.077 121.223 0.038 0.000 2.046 331 L HA -0.160 4.295 4.340 0.192 0.000 0.208 331 L C 2.288 179.293 176.870 0.226 0.000 1.077 331 L CA 0.947 55.875 54.840 0.145 0.000 0.747 331 L CB -0.475 41.590 42.059 0.010 0.000 0.896 331 L HN -0.033 nan 8.230 nan 0.000 0.432 332 V N 0.062 120.050 119.914 0.123 0.000 2.343 332 V HA -0.316 3.920 4.120 0.192 0.000 0.247 332 V C 2.758 178.902 176.094 0.083 0.000 1.051 332 V CA 1.845 64.211 62.300 0.110 0.000 1.036 332 V CB -0.897 30.966 31.823 0.067 0.000 0.654 332 V HN 0.497 nan 8.190 nan 0.000 0.451 333 A N -0.136 122.713 122.820 0.048 0.000 1.902 333 A HA -0.259 4.176 4.320 0.192 0.000 0.217 333 A C 1.981 179.546 177.584 -0.032 0.000 1.181 333 A CA 2.098 54.140 52.037 0.009 0.000 0.623 333 A CB -0.601 18.407 19.000 0.014 0.000 0.818 333 A HN 0.550 nan 8.150 nan 0.000 0.443 334 D N -1.231 119.169 120.400 -0.000 0.000 2.144 334 D HA -0.100 4.655 4.640 0.192 0.000 0.200 334 D C 1.575 177.663 176.300 -0.354 0.000 0.978 334 D CA 1.067 55.031 54.000 -0.061 0.000 0.833 334 D CB -0.442 40.444 40.800 0.144 0.000 0.961 334 D HN 0.471 nan 8.370 nan 0.000 0.470 335 F N 1.417 120.957 119.950 -0.682 0.000 2.134 335 F HA -0.176 4.467 4.527 0.192 0.000 0.299 335 F C 2.094 177.594 175.800 -0.500 0.000 1.097 335 F CA 1.189 58.590 58.000 -0.998 0.000 1.264 335 F CB -0.190 38.352 39.000 -0.762 0.000 1.001 335 F HN -0.183 nan 8.300 nan 0.000 0.479 336 M N 0.181 119.554 119.600 -0.378 0.000 2.279 336 M HA -0.065 4.530 4.480 0.192 0.000 0.264 336 M C 2.031 178.118 176.300 -0.355 0.000 1.062 336 M CA 1.405 56.484 55.300 -0.368 0.000 1.099 336 M CB -1.794 30.723 32.600 -0.138 0.000 1.394 336 M HN 0.339 nan 8.290 nan 0.000 0.426 337 A N -0.250 122.387 122.820 -0.306 0.000 2.379 337 A HA 0.119 4.555 4.320 0.192 0.000 0.236 337 A C 0.566 177.989 177.584 -0.268 0.000 1.272 337 A CA -0.079 51.821 52.037 -0.228 0.000 0.886 337 A CB -0.068 18.849 19.000 -0.138 0.000 0.962 337 A HN 0.373 nan 8.150 nan 0.000 0.504 338 K N -0.531 119.613 120.400 -0.427 0.000 3.129 338 K HA -0.154 4.281 4.320 0.192 0.000 0.273 338 K C 0.350 176.790 176.600 -0.267 0.000 1.123 338 K CA 1.006 57.055 56.287 -0.398 0.000 0.800 338 K CB -1.819 30.514 32.500 -0.278 0.000 1.238 338 K HN 0.514 nan 8.250 nan 0.000 0.492 339 K N -0.075 120.149 120.400 -0.292 0.000 2.296 339 K HA 0.065 4.500 4.320 0.192 0.000 0.200 339 K C 1.125 177.769 176.600 0.074 0.000 1.048 339 K CA 1.045 57.285 56.287 -0.077 0.000 0.966 339 K CB -0.125 32.390 32.500 0.025 0.000 0.754 339 K HN 0.468 nan 8.250 nan 0.000 0.466 340 F N -2.221 117.696 119.950 -0.056 0.000 2.711 340 F HA 0.704 5.349 4.527 0.196 0.000 0.313 340 F C -1.288 174.487 175.800 -0.042 0.000 1.141 340 F CA -2.004 55.965 58.000 -0.052 0.000 0.941 340 F CB 0.835 39.734 39.000 -0.169 0.000 1.349 340 F HN -0.223 nan 8.300 nan 0.000 0.464 341 A N 1.260 124.226 122.820 0.243 0.000 2.337 341 A HA 0.783 5.218 4.320 0.192 0.000 0.329 341 A C -0.463 177.246 177.584 0.209 0.000 1.146 341 A CA -0.726 51.422 52.037 0.186 0.000 0.800 341 A CB 1.234 20.308 19.000 0.123 0.000 1.220 341 A HN 0.976 nan 8.150 nan 0.000 0.472 342 L N 0.302 121.644 121.223 0.197 0.000 2.537 342 L HA 0.095 4.550 4.340 0.192 0.000 0.224 342 L C 1.113 178.019 176.870 0.061 0.000 1.065 342 L CA 0.139 54.999 54.840 0.033 0.000 0.860 342 L CB -0.085 41.840 42.059 -0.223 0.000 1.086 342 L HN 0.661 nan 8.230 nan 0.000 0.482 343 D N 1.020 121.476 120.400 0.094 0.000 2.158 343 D HA -0.151 4.605 4.640 0.192 0.000 0.197 343 D C -0.648 175.685 176.300 0.055 0.000 0.995 343 D CA 1.408 55.445 54.000 0.063 0.000 0.846 343 D CB -1.177 39.658 40.800 0.059 0.000 0.941 343 D HN 0.240 nan 8.370 nan 0.000 0.456 344 P HA -0.062 nan 4.420 nan 0.000 0.221 344 P C 1.434 178.776 177.300 0.070 0.000 1.145 344 P CA 0.723 63.864 63.100 0.069 0.000 0.795 344 P CB -0.030 31.723 31.700 0.089 0.000 0.775 345 L N -1.892 119.378 121.223 0.078 0.000 2.418 345 L HA 0.057 4.512 4.340 0.192 0.000 0.218 345 L C 1.073 177.977 176.870 0.056 0.000 1.125 345 L CA 0.317 55.203 54.840 0.077 0.000 0.835 345 L CB -0.358 41.758 42.059 0.095 0.000 0.953 345 L HN -0.082 nan 8.230 nan 0.000 0.454 346 I N 0.465 121.059 120.570 0.040 0.000 2.297 346 I HA 0.050 4.335 4.170 0.192 0.000 0.291 346 I C 1.139 177.262 176.117 0.010 0.000 1.033 346 I CA -0.059 61.257 61.300 0.028 0.000 1.253 346 I CB 1.469 39.478 38.000 0.014 0.000 1.396 346 I HN 0.060 nan 8.210 nan 0.000 0.476 347 T N 0.397 114.970 114.554 0.032 0.000 2.990 347 T HA 0.234 4.699 4.350 0.192 0.000 0.250 347 T C 0.323 174.822 174.700 -0.334 0.000 1.041 347 T CA 0.213 62.270 62.100 -0.073 0.000 1.010 347 T CB 0.011 68.921 68.868 0.070 0.000 1.003 347 T HN 0.511 nan 8.240 nan 0.000 0.499 348 H N 0.335 119.392 119.070 -0.022 0.000 2.996 348 H HA 0.642 5.313 4.556 0.192 0.000 0.368 348 H C -1.179 174.128 175.328 -0.035 0.000 1.185 348 H CA -0.996 55.034 56.048 -0.030 0.000 1.160 348 H CB 2.313 32.051 29.762 -0.040 0.000 1.820 348 H HN 0.238 nan 8.280 nan 0.000 0.547 349 V N 1.061 121.016 119.914 0.069 0.000 2.656 349 V HA 0.783 5.018 4.120 0.192 0.000 0.307 349 V C -0.994 175.107 176.094 0.012 0.000 1.051 349 V CA -0.660 61.654 62.300 0.023 0.000 0.893 349 V CB 1.614 33.438 31.823 0.002 0.000 0.999 349 V HN 0.590 nan 8.190 nan 0.000 0.426 350 L N 4.392 125.603 121.223 -0.020 0.000 2.415 350 L HA 0.680 5.136 4.340 0.192 0.000 0.256 350 L C -2.597 174.234 176.870 -0.065 0.000 1.010 350 L CA -1.931 52.884 54.840 -0.041 0.000 0.826 350 L CB 3.487 45.509 42.059 -0.061 0.000 1.405 350 L HN 0.473 nan 8.230 nan 0.000 0.410 351 P HA 0.020 nan 4.420 nan 0.000 0.275 351 P C 0.576 177.806 177.300 -0.116 0.000 1.228 351 P CA -0.240 62.818 63.100 -0.071 0.000 0.786 351 P CB 0.684 32.359 31.700 -0.042 0.000 0.927 352 F N 2.876 122.615 119.950 -0.352 0.000 2.147 352 F HA -0.251 4.391 4.527 0.192 0.000 0.301 352 F C 1.658 177.289 175.800 -0.282 0.000 1.084 352 F CA 1.982 59.696 58.000 -0.477 0.000 1.268 352 F CB -0.696 37.840 39.000 -0.774 0.000 1.009 352 F HN 0.290 nan 8.300 nan 0.000 0.486 353 E N 0.145 120.174 120.200 -0.285 0.000 2.333 353 E HA -0.156 4.309 4.350 0.192 0.000 0.198 353 E C 1.261 177.692 176.600 -0.282 0.000 1.007 353 E CA 1.131 57.345 56.400 -0.310 0.000 0.845 353 E CB -0.264 29.366 29.700 -0.116 0.000 0.766 353 E HN 0.407 nan 8.360 nan 0.000 0.507 354 K N 0.221 120.479 120.400 -0.236 0.000 2.675 354 K HA 0.216 4.652 4.320 0.192 0.000 0.213 354 K C 1.231 177.713 176.600 -0.196 0.000 1.074 354 K CA -0.169 56.015 56.287 -0.172 0.000 1.172 354 K CB 0.176 32.612 32.500 -0.107 0.000 0.927 354 K HN 0.135 nan 8.250 nan 0.000 0.471 355 I N 1.123 121.494 120.570 -0.332 0.000 2.194 355 I HA -0.391 3.894 4.170 0.192 0.000 0.246 355 I C 1.468 177.553 176.117 -0.052 0.000 1.093 355 I CA 1.546 62.658 61.300 -0.313 0.000 1.355 355 I CB 0.129 37.738 38.000 -0.652 0.000 1.046 355 I HN 0.346 nan 8.210 nan 0.000 0.413 356 N N 0.669 119.343 118.700 -0.044 0.000 2.120 356 N HA -0.267 4.588 4.740 0.192 0.000 0.188 356 N C 1.743 177.303 175.510 0.083 0.000 1.024 356 N CA 1.576 54.675 53.050 0.082 0.000 0.852 356 N CB -0.405 38.102 38.487 0.034 0.000 1.003 356 N HN 0.552 nan 8.380 nan 0.000 0.424 357 E N 0.440 120.642 120.200 0.003 0.000 2.118 357 E HA -0.135 4.331 4.350 0.192 0.000 0.195 357 E C 1.907 178.486 176.600 -0.034 0.000 0.992 357 E CA 1.214 57.603 56.400 -0.017 0.000 0.804 357 E CB -0.202 29.473 29.700 -0.042 0.000 0.741 357 E HN 0.365 nan 8.360 nan 0.000 0.458 358 G N -0.036 108.736 108.800 -0.047 0.000 2.418 358 G HA2 -0.243 3.832 3.960 0.192 0.000 0.217 358 G HA3 -0.243 3.832 3.960 0.192 0.000 0.217 358 G C 1.222 176.031 174.900 -0.152 0.000 1.158 358 G CA 0.560 45.583 45.100 -0.129 0.000 0.771 358 G HN 0.235 nan 8.290 nan 0.000 0.545 359 F N 1.526 121.433 119.950 -0.071 0.000 2.186 359 F HA 0.024 4.666 4.527 0.191 0.000 0.299 359 F C 2.406 178.195 175.800 -0.019 0.000 1.090 359 F CA 1.261 59.258 58.000 -0.005 0.000 1.307 359 F CB -0.024 39.035 39.000 0.098 0.000 1.019 359 F HN 0.065 nan 8.300 nan 0.000 0.489 360 D N 0.226 120.697 120.400 0.118 0.000 2.144 360 D HA -0.146 4.610 4.640 0.192 0.000 0.199 360 D C 2.434 178.719 176.300 -0.026 0.000 0.984 360 D CA 1.119 55.145 54.000 0.043 0.000 0.834 360 D CB -0.551 40.259 40.800 0.017 0.000 0.955 360 D HN 0.248 nan 8.370 nan 0.000 0.465 361 L N 0.115 121.280 121.223 -0.096 0.000 2.083 361 L HA -0.148 4.307 4.340 0.192 0.000 0.209 361 L C 2.388 179.168 176.870 -0.151 0.000 1.083 361 L CA 0.423 55.152 54.840 -0.185 0.000 0.752 361 L CB -0.281 41.551 42.059 -0.377 0.000 0.899 361 L HN 0.060 nan 8.230 nan 0.000 0.433 362 L N -0.060 121.079 121.223 -0.139 0.000 2.027 362 L HA -0.169 4.286 4.340 0.192 0.000 0.206 362 L C 2.689 179.538 176.870 -0.035 0.000 1.074 362 L CA 1.705 56.480 54.840 -0.108 0.000 0.745 362 L CB -0.383 41.576 42.059 -0.166 0.000 0.898 362 L HN 0.061 nan 8.230 nan 0.000 0.433 363 R N -0.636 119.867 120.500 0.005 0.000 2.148 363 R HA -0.077 4.378 4.340 0.192 0.000 0.227 363 R C 2.283 178.593 176.300 0.016 0.000 1.103 363 R CA 1.231 57.352 56.100 0.035 0.000 0.983 363 R CB -0.518 29.822 30.300 0.067 0.000 0.874 363 R HN 0.635 nan 8.270 nan 0.000 0.451 364 S N -0.746 114.951 115.700 -0.004 0.000 2.522 364 S HA 0.050 4.636 4.470 0.192 0.000 0.227 364 S C 1.540 176.134 174.600 -0.010 0.000 0.986 364 S CA 0.605 58.800 58.200 -0.008 0.000 0.929 364 S CB 0.355 63.543 63.200 -0.019 0.000 0.769 364 S HN 0.514 nan 8.310 nan 0.000 0.529 365 G N 1.001 109.793 108.800 -0.012 0.000 2.176 365 G HA2 -0.281 3.795 3.960 0.192 0.000 0.253 365 G HA3 -0.281 3.795 3.960 0.192 0.000 0.253 365 G C 0.599 175.493 174.900 -0.010 0.000 0.979 365 G CA 0.402 45.496 45.100 -0.009 0.000 0.641 365 G HN 0.581 nan 8.290 nan 0.000 0.530 366 E N 0.393 120.579 120.200 -0.024 0.000 2.158 366 E HA 0.129 4.594 4.350 0.192 0.000 0.191 366 E C 1.639 178.265 176.600 0.043 0.000 0.982 366 E CA 0.961 57.362 56.400 0.001 0.000 0.823 366 E CB 0.046 29.730 29.700 -0.027 0.000 0.766 366 E HN 0.702 nan 8.360 nan 0.000 0.468 367 S N -0.379 115.298 115.700 -0.038 0.000 2.690 367 S HA 0.346 4.932 4.470 0.192 0.000 0.291 367 S C 0.686 175.313 174.600 0.044 0.000 1.138 367 S CA -0.912 57.299 58.200 0.018 0.000 1.013 367 S CB 1.585 64.680 63.200 -0.175 0.000 1.053 367 S HN -0.097 nan 8.310 nan 0.000 0.539 368 I N 0.048 120.671 120.570 0.089 0.000 4.518 368 I HA 0.327 4.612 4.170 0.192 0.000 0.231 368 I C 0.665 176.801 176.117 0.032 0.000 1.003 368 I CA 0.482 61.816 61.300 0.056 0.000 1.610 368 I CB -0.598 37.444 38.000 0.070 0.000 1.481 368 I HN 0.521 nan 8.210 nan 0.000 0.462 369 R N 1.297 121.825 120.500 0.048 0.000 2.387 369 R HA 0.430 4.886 4.340 0.192 0.000 0.314 369 R C -0.888 175.433 176.300 0.035 0.000 0.958 369 R CA -0.294 55.816 56.100 0.018 0.000 0.846 369 R CB 1.315 31.630 30.300 0.024 0.000 1.147 369 R HN 0.193 nan 8.270 nan 0.000 0.447 370 T N 4.187 118.728 114.554 -0.021 0.000 2.767 370 T HA 0.414 4.879 4.350 0.192 0.000 0.288 370 T C 0.475 175.155 174.700 -0.034 0.000 0.963 370 T CA -0.436 61.656 62.100 -0.014 0.000 1.019 370 T CB 0.761 69.572 68.868 -0.096 0.000 0.923 370 T HN 0.189 nan 8.240 nan 0.000 0.468 371 I N 4.483 125.046 120.570 -0.011 0.000 2.331 371 I HA 0.340 4.625 4.170 0.192 0.000 0.292 371 I C 0.080 176.173 176.117 -0.039 0.000 0.998 371 I CA -0.745 60.546 61.300 -0.016 0.000 1.267 371 I CB 0.897 38.895 38.000 -0.003 0.000 1.386 371 I HN 0.473 nan 8.210 nan 0.000 0.476 372 L N 5.849 127.034 121.223 -0.063 0.000 2.289 372 L HA 0.446 4.901 4.340 0.192 0.000 0.285 372 L C 0.336 177.102 176.870 -0.174 0.000 1.049 372 L CA -0.295 54.467 54.840 -0.131 0.000 0.804 372 L CB 1.476 43.434 42.059 -0.169 0.000 1.195 372 L HN 0.534 nan 8.230 nan 0.000 0.428 373 T N 2.507 116.960 114.554 -0.168 0.000 2.797 373 T HA 0.524 4.989 4.350 0.192 0.000 0.279 373 T C -0.146 174.440 174.700 -0.189 0.000 0.991 373 T CA -0.297 61.737 62.100 -0.110 0.000 0.979 373 T CB 0.820 69.675 68.868 -0.022 0.000 0.943 373 T HN 0.088 nan 8.240 nan 0.000 0.444 374 F N 0.000 119.936 119.950 -0.023 0.000 2.286 374 F HA 0.000 4.642 4.527 0.191 0.000 0.279 374 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 374 F CB 0.000 38.886 39.000 -0.190 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574