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 1oyr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDF ISHPEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMLPRAT NQRTIRESSK GKISGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVLGDS LP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 R N 0.943 121.503 120.500 0.101 0.000 2.457 2 R HA 0.344 4.684 4.340 -0.000 0.000 0.284 2 R C 0.534 176.965 176.300 0.218 0.000 1.024 2 R CA -0.255 55.934 56.100 0.149 0.000 1.025 2 R CB 0.644 30.987 30.300 0.071 0.000 1.063 2 R HN 0.593 nan 8.270 nan 0.000 0.493 3 H N 1.360 120.434 119.070 0.007 0.000 2.353 3 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 3 H C 0.684 176.016 175.328 0.007 0.000 1.103 3 H CA 1.684 57.737 56.048 0.007 0.000 1.293 3 H CB 0.247 30.015 29.762 0.009 0.000 1.372 3 H HN 0.652 nan 8.280 nan 0.000 0.501 4 D N -0.404 120.078 120.400 0.136 0.000 2.221 4 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 4 D C 1.641 177.973 176.300 0.054 0.000 0.982 4 D CA 1.289 55.332 54.000 0.070 0.000 0.857 4 D CB -0.137 40.687 40.800 0.039 0.000 0.934 4 D HN 0.606 nan 8.370 nan 0.000 0.475 5 G N 0.317 109.154 108.800 0.061 0.000 2.130 5 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 5 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 5 G C -0.007 174.915 174.900 0.035 0.000 0.999 5 G CA -0.098 45.027 45.100 0.041 0.000 0.686 5 G HN 0.454 nan 8.290 nan 0.000 0.515 6 R N -0.402 120.122 120.500 0.040 0.000 2.668 6 R HA 0.731 5.071 4.340 -0.000 0.000 0.279 6 R C -0.205 176.127 176.300 0.053 0.000 0.976 6 R CA -1.025 55.096 56.100 0.035 0.000 0.978 6 R CB 1.096 31.409 30.300 0.020 0.000 1.133 6 R HN 0.063 nan 8.270 nan 0.000 0.484 7 Q N 2.208 122.047 119.800 0.065 0.000 2.454 7 Q HA -0.039 4.301 4.340 -0.000 0.000 0.247 7 Q C 1.409 177.506 176.000 0.161 0.000 1.028 7 Q CA 0.177 56.058 55.803 0.130 0.000 0.910 7 Q CB 0.381 29.209 28.738 0.149 0.000 1.276 7 Q HN 0.826 nan 8.270 nan 0.000 0.489 8 H N 1.059 120.127 119.070 -0.003 0.000 2.460 8 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 8 H C 0.107 175.428 175.328 -0.011 0.000 1.103 8 H CA 1.846 57.889 56.048 -0.008 0.000 1.292 8 H CB -0.007 29.751 29.762 -0.007 0.000 1.376 8 H HN 0.544 nan 8.280 nan 0.000 0.531 9 D N -0.311 119.826 120.400 -0.438 0.000 2.643 9 D HA 0.137 4.777 4.640 -0.000 0.000 0.244 9 D C -0.141 176.062 176.300 -0.162 0.000 1.257 9 D CA -0.504 53.257 54.000 -0.398 0.000 0.831 9 D CB -0.128 40.334 40.800 -0.562 0.000 1.043 9 D HN 0.541 nan 8.370 nan 0.000 0.488 10 E N 0.598 120.748 120.200 -0.083 0.000 2.183 10 E HA 0.387 4.737 4.350 -0.000 0.000 0.271 10 E C -0.381 176.193 176.600 -0.043 0.000 0.919 10 E CA -0.742 55.631 56.400 -0.045 0.000 0.781 10 E CB 1.524 31.216 29.700 -0.012 0.000 1.140 10 E HN 0.143 nan 8.360 nan 0.000 0.402 11 L N 3.102 124.299 121.223 -0.043 0.000 2.456 11 L HA 0.410 4.750 4.340 -0.000 0.000 0.257 11 L C 0.919 177.766 176.870 -0.039 0.000 1.162 11 L CA -0.550 54.264 54.840 -0.043 0.000 0.808 11 L CB 0.649 42.680 42.059 -0.046 0.000 1.136 11 L HN 0.503 nan 8.230 nan 0.000 0.466 12 R N 0.779 121.254 120.500 -0.042 0.000 2.637 12 R HA 0.257 4.597 4.340 -0.000 0.000 0.269 12 R C -2.264 174.000 176.300 -0.060 0.000 1.089 12 R CA -1.543 54.532 56.100 -0.042 0.000 1.177 12 R CB -0.054 30.222 30.300 -0.040 0.000 1.091 12 R HN 0.327 nan 8.270 nan 0.000 0.540 13 P HA 0.034 nan 4.420 nan 0.000 0.267 13 P C -0.661 176.565 177.300 -0.122 0.000 1.209 13 P CA 0.598 63.652 63.100 -0.077 0.000 0.763 13 P CB 0.444 32.109 31.700 -0.059 0.000 0.816 14 I N 2.908 123.379 120.570 -0.165 0.000 2.441 14 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 14 I C 0.074 175.983 176.117 -0.346 0.000 0.994 14 I CA -0.277 60.846 61.300 -0.296 0.000 1.144 14 I CB 2.072 39.852 38.000 -0.366 0.000 1.314 14 I HN 0.238 nan 8.210 nan 0.000 0.445 15 T N 5.293 119.587 114.554 -0.433 0.000 2.893 15 T HA 0.554 4.904 4.350 -0.000 0.000 0.293 15 T C -0.900 173.552 174.700 -0.413 0.000 1.027 15 T CA -0.435 61.476 62.100 -0.314 0.000 0.988 15 T CB 1.520 70.293 68.868 -0.157 0.000 1.043 15 T HN 0.112 nan 8.240 nan 0.000 0.461 16 F N 1.861 121.798 119.950 -0.023 0.000 2.513 16 F HA 0.326 4.853 4.527 -0.000 0.000 0.358 16 F C 0.034 175.825 175.800 -0.015 0.000 1.118 16 F CA -1.196 56.791 58.000 -0.022 0.000 1.037 16 F CB 1.213 40.210 39.000 -0.006 0.000 1.276 16 F HN 0.414 nan 8.300 nan 0.000 0.446 17 D N 5.116 125.597 120.400 0.135 0.000 2.380 17 D HA 0.293 4.933 4.640 -0.000 0.000 0.230 17 D C 0.121 176.499 176.300 0.131 0.000 1.154 17 D CA 0.054 54.119 54.000 0.108 0.000 0.859 17 D CB 1.324 42.163 40.800 0.066 0.000 1.045 17 D HN 0.364 nan 8.370 nan 0.000 0.495 18 L N 2.138 123.434 121.223 0.122 0.000 2.418 18 L HA 0.121 4.461 4.340 -0.000 0.000 0.265 18 L C 0.793 177.734 176.870 0.118 0.000 1.143 18 L CA -0.488 54.411 54.840 0.099 0.000 0.809 18 L CB 0.543 42.637 42.059 0.058 0.000 1.124 18 L HN 0.306 nan 8.230 nan 0.000 0.456 19 D N 0.681 121.145 120.400 0.106 0.000 2.837 19 D HA -0.281 4.359 4.640 -0.000 0.000 0.230 19 D C 0.797 177.177 176.300 0.133 0.000 1.152 19 D CA 0.784 54.841 54.000 0.095 0.000 0.736 19 D CB -1.127 39.705 40.800 0.053 0.000 1.084 19 D HN 0.522 nan 8.370 nan 0.000 0.429 20 F N 0.646 120.603 119.950 0.012 0.000 2.087 20 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 20 F C 1.153 176.947 175.800 -0.011 0.000 1.100 20 F CA 1.484 59.488 58.000 0.007 0.000 1.226 20 F CB 0.166 39.177 39.000 0.019 0.000 0.983 20 F HN 0.103 nan 8.300 nan 0.000 0.479 21 I N -0.103 120.501 120.570 0.057 0.000 2.355 21 I HA 0.074 4.244 4.170 -0.000 0.000 0.288 21 I C 1.274 177.359 176.117 -0.055 0.000 0.999 21 I CA -0.342 60.912 61.300 -0.076 0.000 1.163 21 I CB 1.600 39.610 38.000 0.018 0.000 1.316 21 I HN -0.031 nan 8.210 nan 0.000 0.454 22 S N 4.925 120.539 115.700 -0.144 0.000 2.404 22 S HA -0.298 4.172 4.470 -0.000 0.000 0.230 22 S C 1.807 176.393 174.600 -0.022 0.000 1.046 22 S CA 2.235 60.361 58.200 -0.124 0.000 1.135 22 S CB -0.342 62.714 63.200 -0.240 0.000 1.056 22 S HN 0.745 nan 8.310 nan 0.000 0.426 23 H N 2.200 121.265 119.070 -0.010 0.000 2.297 23 H HA -0.057 4.499 4.556 0.000 0.000 0.289 23 H C -1.261 174.072 175.328 0.008 0.000 1.105 23 H CA 0.974 57.020 56.048 -0.003 0.000 1.219 23 H CB -1.569 28.188 29.762 -0.009 0.000 1.351 23 H HN 0.513 nan 8.280 nan 0.000 0.481 24 P HA -0.017 nan 4.420 nan 0.000 0.271 24 P C -0.149 177.195 177.300 0.075 0.000 1.218 24 P CA 0.216 63.376 63.100 0.100 0.000 0.780 24 P CB 1.242 33.000 31.700 0.096 0.000 0.901 25 E N 0.975 121.212 120.200 0.062 0.000 2.110 25 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 25 E C 1.179 177.798 176.600 0.031 0.000 0.988 25 E CA 1.419 57.844 56.400 0.043 0.000 0.804 25 E CB -0.436 29.287 29.700 0.038 0.000 0.745 25 E HN 0.689 nan 8.360 nan 0.000 0.458 26 G N -0.683 108.139 108.800 0.036 0.000 2.666 26 G HA2 0.496 4.456 3.960 -0.000 0.000 0.303 26 G HA3 0.496 4.456 3.960 -0.000 0.000 0.303 26 G C -1.272 173.656 174.900 0.047 0.000 1.412 26 G CA -0.461 44.652 45.100 0.022 0.000 0.979 26 G HN -0.004 nan 8.290 nan 0.000 0.507 27 S N 1.189 116.922 115.700 0.056 0.000 2.677 27 S HA 0.669 5.139 4.470 -0.000 0.000 0.283 27 S C -1.014 173.647 174.600 0.101 0.000 1.159 27 S CA -0.447 57.809 58.200 0.093 0.000 1.001 27 S CB 1.393 64.666 63.200 0.121 0.000 1.032 27 S HN 0.682 nan 8.310 nan 0.000 0.487 28 V N 4.921 124.890 119.914 0.091 0.000 2.709 28 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 28 V C -0.939 175.171 176.094 0.028 0.000 1.062 28 V CA -0.848 61.499 62.300 0.078 0.000 0.901 28 V CB 1.840 33.701 31.823 0.063 0.000 1.003 28 V HN 0.806 nan 8.190 nan 0.000 0.425 29 L N 5.935 127.118 121.223 -0.066 0.000 2.301 29 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 29 L C -0.508 176.297 176.870 -0.109 0.000 1.022 29 L CA 0.189 54.861 54.840 -0.280 0.000 0.854 29 L CB 0.769 42.314 42.059 -0.858 0.000 1.226 29 L HN 0.684 nan 8.230 nan 0.000 0.429 30 I N 4.235 124.793 120.570 -0.020 0.000 2.395 30 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 30 I C -0.664 175.389 176.117 -0.106 0.000 1.023 30 I CA 0.119 61.423 61.300 0.007 0.000 1.350 30 I CB 0.993 39.072 38.000 0.130 0.000 1.409 30 I HN 0.661 nan 8.210 nan 0.000 0.507 31 T N 7.386 121.830 114.554 -0.184 0.000 2.815 31 T HA 0.592 4.942 4.350 -0.000 0.000 0.289 31 T C -0.409 174.184 174.700 -0.178 0.000 1.000 31 T CA -0.480 61.526 62.100 -0.157 0.000 0.958 31 T CB 1.321 70.101 68.868 -0.146 0.000 0.944 31 T HN 0.661 nan 8.240 nan 0.000 0.442 32 A N 2.809 125.558 122.820 -0.118 0.000 2.536 32 A HA 0.797 5.117 4.320 -0.000 0.000 0.329 32 A C 1.087 178.631 177.584 -0.067 0.000 1.321 32 A CA 0.070 52.044 52.037 -0.105 0.000 0.804 32 A CB -0.406 18.548 19.000 -0.076 0.000 1.126 32 A HN 1.359 nan 8.150 nan 0.000 0.480 33 G N 2.296 111.055 108.800 -0.068 0.000 2.557 33 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.292 33 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.292 33 G C 0.666 175.544 174.900 -0.037 0.000 1.162 33 G CA 0.520 45.595 45.100 -0.043 0.000 0.964 33 G HN 0.669 nan 8.290 nan 0.000 0.541 34 N N 1.355 120.042 118.700 -0.021 0.000 2.236 34 N HA 0.182 4.922 4.740 -0.000 0.000 0.196 34 N C 0.287 175.785 175.510 -0.021 0.000 1.114 34 N CA 0.811 53.849 53.050 -0.019 0.000 0.859 34 N CB 0.558 39.041 38.487 -0.006 0.000 0.982 34 N HN 0.474 nan 8.380 nan 0.000 0.493 35 T N 1.596 116.137 114.554 -0.020 0.000 2.780 35 T HA 0.275 4.625 4.350 -0.000 0.000 0.294 35 T C 0.140 174.820 174.700 -0.035 0.000 0.949 35 T CA 0.059 62.151 62.100 -0.014 0.000 1.074 35 T CB 0.990 69.860 68.868 0.004 0.000 0.910 35 T HN -0.080 nan 8.240 nan 0.000 0.501 36 K N 2.677 123.055 120.400 -0.037 0.000 2.426 36 K HA 0.656 4.976 4.320 -0.000 0.000 0.254 36 K C -1.315 175.254 176.600 -0.052 0.000 0.936 36 K CA -0.754 55.495 56.287 -0.063 0.000 0.801 36 K CB 2.239 34.693 32.500 -0.077 0.000 1.139 36 K HN 0.284 nan 8.250 nan 0.000 0.424 37 V N 4.257 124.139 119.914 -0.053 0.000 2.656 37 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 37 V C -0.372 175.693 176.094 -0.048 0.000 1.051 37 V CA -0.898 61.386 62.300 -0.026 0.000 0.893 37 V CB 2.011 33.854 31.823 0.033 0.000 0.999 37 V HN 0.675 nan 8.190 nan 0.000 0.426 38 I N 3.396 123.950 120.570 -0.028 0.000 2.304 38 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 38 I C -0.535 175.611 176.117 0.048 0.000 1.018 38 I CA -0.048 61.250 61.300 -0.004 0.000 1.260 38 I CB 0.957 38.996 38.000 0.065 0.000 1.390 38 I HN 0.542 nan 8.210 nan 0.000 0.475 39 C N 5.491 124.827 119.300 0.060 0.000 2.271 39 C HA 0.398 4.858 4.460 -0.000 0.000 0.323 39 C C 0.146 175.188 174.990 0.087 0.000 1.245 39 C CA -0.859 58.208 59.018 0.081 0.000 1.548 39 C CB -0.621 27.170 27.740 0.086 0.000 2.214 39 C HN 0.718 nan 8.230 nan 0.000 0.477 40 N N 1.166 119.923 118.700 0.094 0.000 2.342 40 N HA 0.675 5.415 4.740 -0.000 0.000 0.293 40 N C -0.751 174.817 175.510 0.097 0.000 1.026 40 N CA -0.252 52.855 53.050 0.096 0.000 0.857 40 N CB 1.606 40.154 38.487 0.103 0.000 1.256 40 N HN 0.788 nan 8.380 nan 0.000 0.484 41 A N 1.442 124.311 122.820 0.082 0.000 2.303 41 A HA 0.639 4.959 4.320 -0.000 0.000 0.320 41 A C -0.680 176.964 177.584 0.100 0.000 1.192 41 A CA -0.496 51.590 52.037 0.082 0.000 0.821 41 A CB 0.768 19.789 19.000 0.035 0.000 1.188 41 A HN 0.501 nan 8.150 nan 0.000 0.492 42 S N 1.093 116.884 115.700 0.153 0.000 2.561 42 S HA 0.556 5.026 4.470 -0.000 0.000 0.303 42 S C -0.136 174.589 174.600 0.208 0.000 1.110 42 S CA -0.510 57.788 58.200 0.163 0.000 1.034 42 S CB 1.517 64.814 63.200 0.162 0.000 1.010 42 S HN 0.607 nan 8.310 nan 0.000 0.482 43 V N 2.529 122.529 119.914 0.144 0.000 2.863 43 V HA 0.604 4.724 4.120 -0.000 0.000 0.307 43 V C 0.224 176.421 176.094 0.171 0.000 1.061 43 V CA -0.447 61.936 62.300 0.138 0.000 1.024 43 V CB 1.481 33.352 31.823 0.078 0.000 1.049 43 V HN 0.944 nan 8.190 nan 0.000 0.471 44 E N 1.361 121.667 120.200 0.178 0.000 2.651 44 E HA 0.102 4.452 4.350 -0.000 0.000 0.360 44 E C -1.585 175.102 176.600 0.145 0.000 0.932 44 E CA -0.611 55.896 56.400 0.179 0.000 0.761 44 E CB 0.810 30.688 29.700 0.296 0.000 1.462 44 E HN 0.823 nan 8.360 nan 0.000 0.392 45 D N 4.991 125.448 120.400 0.094 0.000 2.419 45 D HA 0.019 4.659 4.640 -0.000 0.000 0.281 45 D C 0.176 176.521 176.300 0.075 0.000 1.398 45 D CA 0.718 54.761 54.000 0.072 0.000 1.047 45 D CB 0.174 41.004 40.800 0.049 0.000 1.115 45 D HN 0.286 nan 8.370 nan 0.000 0.540 46 R N 0.747 121.297 120.500 0.082 0.000 3.231 46 R HA 0.264 4.604 4.340 -0.000 0.000 0.279 46 R C -1.844 174.494 176.300 0.063 0.000 0.990 46 R CA -0.584 55.559 56.100 0.072 0.000 0.879 46 R CB 1.084 31.445 30.300 0.101 0.000 1.289 46 R HN 0.213 nan 8.270 nan 0.000 0.529 47 V N -0.653 119.270 119.914 0.015 0.000 3.188 47 V HA 0.753 4.873 4.120 -0.000 0.000 0.305 47 V C -2.660 173.356 176.094 -0.130 0.000 1.232 47 V CA -1.923 60.349 62.300 -0.046 0.000 1.043 47 V CB 1.963 33.748 31.823 -0.063 0.000 1.068 47 V HN 0.598 nan 8.190 nan 0.000 0.439 48 P HA 0.291 nan 4.420 nan 0.000 0.285 48 P C -2.039 174.990 177.300 -0.452 0.000 1.282 48 P CA -0.633 62.214 63.100 -0.422 0.000 0.778 48 P CB -0.177 31.073 31.700 -0.750 0.000 1.222 49 P HA -0.157 nan 4.420 nan 0.000 0.214 49 P C 0.989 178.131 177.300 -0.263 0.000 1.163 49 P CA 1.914 64.812 63.100 -0.337 0.000 0.883 49 P CB -0.497 31.042 31.700 -0.269 0.000 0.788 50 F N -1.456 118.406 119.950 -0.147 0.000 2.716 50 F HA 0.289 4.816 4.527 -0.000 0.000 0.301 50 F C 1.245 176.943 175.800 -0.170 0.000 1.210 50 F CA -0.117 57.792 58.000 -0.152 0.000 1.422 50 F CB -1.460 37.440 39.000 -0.166 0.000 1.073 50 F HN -0.194 nan 8.300 nan 0.000 0.525 51 L N 0.375 121.592 121.223 -0.011 0.000 3.184 51 L HA 0.293 4.633 4.340 -0.000 0.000 0.283 51 L C 0.362 177.221 176.870 -0.018 0.000 1.218 51 L CA -0.498 54.340 54.840 -0.003 0.000 1.028 51 L CB -0.082 41.940 42.059 -0.061 0.000 1.400 51 L HN -0.132 nan 8.230 nan 0.000 0.591 52 R N 1.672 122.156 120.500 -0.026 0.000 2.513 52 R HA 0.086 4.426 4.340 -0.000 0.000 0.333 52 R C 1.286 177.584 176.300 -0.003 0.000 0.925 52 R CA 0.664 56.753 56.100 -0.019 0.000 1.072 52 R CB -0.684 29.604 30.300 -0.020 0.000 0.914 52 R HN 0.416 nan 8.270 nan 0.000 0.408 53 G N 2.289 111.089 108.800 -0.000 0.000 2.200 53 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 53 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 53 G C 1.002 175.908 174.900 0.009 0.000 0.993 53 G CA 0.706 45.809 45.100 0.005 0.000 0.701 53 G HN 0.749 nan 8.290 nan 0.000 0.524 54 G N -0.252 108.555 108.800 0.012 0.000 2.776 54 G HA2 0.448 4.408 3.960 -0.000 0.000 0.209 54 G HA3 0.448 4.408 3.960 -0.000 0.000 0.209 54 G C 1.750 176.663 174.900 0.021 0.000 1.145 54 G CA 1.409 46.519 45.100 0.016 0.000 0.791 54 G HN 1.926 nan 8.290 nan 0.000 0.530 55 G N -0.245 108.568 108.800 0.022 0.000 2.180 55 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 55 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 55 G C 0.410 175.331 174.900 0.036 0.000 0.989 55 G CA 0.765 45.880 45.100 0.025 0.000 0.692 55 G HN 0.587 nan 8.290 nan 0.000 0.526 56 K N 0.391 120.819 120.400 0.046 0.000 2.182 56 K HA 0.573 4.893 4.320 -0.000 0.000 0.262 56 K C 0.727 177.386 176.600 0.098 0.000 0.957 56 K CA -0.163 56.167 56.287 0.072 0.000 0.842 56 K CB 1.930 34.476 32.500 0.077 0.000 1.099 56 K HN 0.201 nan 8.250 nan 0.000 0.438 57 G N 1.346 110.221 108.800 0.125 0.000 2.522 57 G HA2 0.305 4.265 3.960 -0.000 0.000 0.304 57 G HA3 0.305 4.265 3.960 -0.000 0.000 0.304 57 G C -1.382 173.703 174.900 0.309 0.000 1.210 57 G CA -0.635 44.558 45.100 0.155 0.000 0.960 57 G HN 0.637 nan 8.290 nan 0.000 0.497 58 W N -0.483 120.789 121.300 -0.046 0.000 2.992 58 W HA 0.700 5.360 4.660 0.000 0.000 0.342 58 W C -1.506 174.938 176.519 -0.125 0.000 1.176 58 W CA -0.925 56.376 57.345 -0.073 0.000 1.118 58 W CB 1.904 31.305 29.460 -0.099 0.000 1.457 58 W HN 0.221 nan 8.180 nan 0.000 0.573 59 I N 3.301 123.408 120.570 -0.771 0.000 2.563 59 I HA 0.152 4.322 4.170 -0.000 0.000 0.285 59 I C -0.372 175.221 176.117 -0.875 0.000 1.123 59 I CA -0.205 60.702 61.300 -0.655 0.000 1.059 59 I CB 2.262 39.994 38.000 -0.446 0.000 1.229 59 I HN 0.107 nan 8.210 nan 0.000 0.442 60 T N 4.466 118.650 114.554 -0.617 0.000 2.924 60 T HA 0.908 5.258 4.350 -0.000 0.000 0.291 60 T C -1.145 173.440 174.700 -0.192 0.000 1.045 60 T CA -0.411 61.434 62.100 -0.424 0.000 1.015 60 T CB 1.924 70.553 68.868 -0.399 0.000 1.103 60 T HN 0.683 nan 8.240 nan 0.000 0.496 61 A N 2.465 125.259 122.820 -0.043 0.000 2.515 61 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 61 A C -1.150 176.525 177.584 0.151 0.000 1.059 61 A CA -0.714 51.369 52.037 0.076 0.000 0.698 61 A CB 1.481 20.508 19.000 0.044 0.000 1.289 61 A HN 0.760 nan 8.150 nan 0.000 0.404 62 E N 0.339 120.661 120.200 0.202 0.000 2.238 62 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 62 E C -2.015 174.722 176.600 0.229 0.000 0.887 62 E CA -0.463 56.062 56.400 0.209 0.000 0.769 62 E CB 2.669 32.493 29.700 0.207 0.000 1.187 62 E HN 0.609 nan 8.360 nan 0.000 0.416 63 Y N 1.328 121.672 120.300 0.073 0.000 2.442 63 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 63 Y C -1.059 174.871 175.900 0.051 0.000 0.976 63 Y CA -0.522 57.613 58.100 0.058 0.000 1.040 63 Y CB 1.547 40.037 38.460 0.050 0.000 1.228 63 Y HN 0.539 nan 8.280 nan 0.000 0.451 64 S N 5.929 121.349 115.700 -0.467 0.000 2.627 64 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 64 S C -1.378 172.886 174.600 -0.560 0.000 1.127 64 S CA -1.049 56.929 58.200 -0.371 0.000 0.863 64 S CB 2.017 65.135 63.200 -0.138 0.000 1.121 64 S HN 0.877 nan 8.310 nan 0.000 0.479 65 M N 2.679 122.094 119.600 -0.309 0.000 2.151 65 M HA 0.478 4.958 4.480 -0.000 0.000 0.290 65 M C -1.505 174.729 176.300 -0.110 0.000 0.965 65 M CA -0.693 54.474 55.300 -0.222 0.000 0.930 65 M CB 1.091 33.613 32.600 -0.130 0.000 1.560 65 M HN 0.759 nan 8.290 nan 0.000 0.438 66 L N 7.591 128.759 121.223 -0.091 0.000 2.525 66 L HA 0.086 4.426 4.340 -0.000 0.000 0.278 66 L C -1.165 175.679 176.870 -0.042 0.000 1.218 66 L CA -1.079 53.728 54.840 -0.054 0.000 0.878 66 L CB 0.024 42.059 42.059 -0.041 0.000 1.127 66 L HN 0.601 nan 8.230 nan 0.000 0.492 67 P HA -0.247 nan 4.420 nan 0.000 0.219 67 P C 0.879 178.162 177.300 -0.028 0.000 1.158 67 P CA 1.591 64.677 63.100 -0.023 0.000 0.895 67 P CB 0.142 31.832 31.700 -0.016 0.000 0.792 68 R N -0.692 119.791 120.500 -0.028 0.000 2.831 68 R HA 0.451 4.791 4.340 -0.000 0.000 0.337 68 R C 1.402 177.678 176.300 -0.039 0.000 1.200 68 R CA 0.029 56.109 56.100 -0.033 0.000 1.088 68 R CB -1.242 29.043 30.300 -0.025 0.000 1.397 68 R HN 0.039 nan 8.270 nan 0.000 0.581 69 A N -1.003 121.790 122.820 -0.045 0.000 2.021 69 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 69 A C 1.169 178.714 177.584 -0.066 0.000 1.163 69 A CA 1.064 53.072 52.037 -0.049 0.000 0.676 69 A CB -0.091 18.877 19.000 -0.052 0.000 0.818 69 A HN 0.391 nan 8.150 nan 0.000 0.453 70 T N -2.199 112.307 114.554 -0.081 0.000 2.918 70 T HA 0.226 4.576 4.350 -0.000 0.000 0.283 70 T C 1.002 175.623 174.700 -0.133 0.000 1.001 70 T CA 0.062 62.083 62.100 -0.133 0.000 1.041 70 T CB 0.983 69.770 68.868 -0.134 0.000 1.028 70 T HN 0.235 nan 8.240 nan 0.000 0.511 71 N N 1.235 119.818 118.700 -0.195 0.000 2.192 71 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 71 N C 0.311 175.765 175.510 -0.093 0.000 1.013 71 N CA 1.389 54.354 53.050 -0.143 0.000 0.863 71 N CB -0.092 38.285 38.487 -0.184 0.000 0.990 71 N HN 0.578 nan 8.380 nan 0.000 0.430 72 Q N 0.010 119.752 119.800 -0.097 0.000 2.337 72 Q HA 0.338 4.678 4.340 -0.000 0.000 0.266 72 Q C -1.206 174.767 176.000 -0.046 0.000 1.023 72 Q CA -0.633 55.138 55.803 -0.054 0.000 0.829 72 Q CB 1.336 30.052 28.738 -0.038 0.000 1.306 72 Q HN 0.086 nan 8.270 nan 0.000 0.449 73 R N 1.827 122.309 120.500 -0.030 0.000 2.399 73 R HA 0.137 4.477 4.340 -0.000 0.000 0.324 73 R C -0.486 175.804 176.300 -0.016 0.000 1.030 73 R CA 0.311 56.397 56.100 -0.024 0.000 0.984 73 R CB -0.044 30.246 30.300 -0.017 0.000 0.961 73 R HN 0.791 nan 8.270 nan 0.000 0.433 74 T N 1.938 116.482 114.554 -0.016 0.000 2.889 74 T HA 0.296 4.646 4.350 -0.000 0.000 0.291 74 T C 0.919 175.618 174.700 -0.001 0.000 0.995 74 T CA -0.782 61.315 62.100 -0.005 0.000 1.092 74 T CB 0.903 69.770 68.868 -0.001 0.000 0.954 74 T HN 0.421 nan 8.240 nan 0.000 0.506 75 I N 2.587 123.160 120.570 0.005 0.000 2.752 75 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 75 I C 1.433 177.554 176.117 0.007 0.000 1.197 75 I CA -0.119 61.184 61.300 0.006 0.000 1.432 75 I CB 0.322 38.328 38.000 0.010 0.000 1.359 75 I HN 0.664 nan 8.210 nan 0.000 0.571 76 R N 5.134 125.636 120.500 0.003 0.000 2.538 76 R HA -0.094 4.246 4.340 -0.000 0.000 0.282 76 R C 1.112 177.418 176.300 0.010 0.000 1.009 76 R CA 0.107 56.209 56.100 0.003 0.000 1.063 76 R CB 0.453 30.753 30.300 0.000 0.000 0.945 76 R HN 0.636 nan 8.270 nan 0.000 0.414 77 E N 1.548 121.756 120.200 0.013 0.000 2.160 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 77 E C 1.188 177.800 176.600 0.021 0.000 0.991 77 E CA 1.960 58.374 56.400 0.022 0.000 0.810 77 E CB 0.237 29.955 29.700 0.030 0.000 0.742 77 E HN 0.708 nan 8.360 nan 0.000 0.466 78 S N -0.255 115.454 115.700 0.015 0.000 2.383 78 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 78 S C 2.055 176.662 174.600 0.012 0.000 1.026 78 S CA 0.952 59.160 58.200 0.013 0.000 0.981 78 S CB -0.140 63.064 63.200 0.008 0.000 0.818 78 S HN 0.190 nan 8.310 nan 0.000 0.472 79 S N 1.255 116.961 115.700 0.010 0.000 2.374 79 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 79 S C 0.947 175.554 174.600 0.012 0.000 1.037 79 S CA 1.145 59.350 58.200 0.009 0.000 1.024 79 S CB -0.151 63.054 63.200 0.008 0.000 0.861 79 S HN 0.376 nan 8.310 nan 0.000 0.456 80 K N 1.229 121.638 120.400 0.015 0.000 2.298 80 K HA 0.199 4.519 4.320 -0.000 0.000 0.280 80 K C 1.152 177.763 176.600 0.019 0.000 1.032 80 K CA 0.060 56.358 56.287 0.018 0.000 0.958 80 K CB 0.781 33.294 32.500 0.022 0.000 0.978 80 K HN 0.290 nan 8.250 nan 0.000 0.472 81 G N 2.651 111.462 108.800 0.018 0.000 2.807 81 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.207 81 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.207 81 G C 0.256 175.170 174.900 0.023 0.000 1.151 81 G CA 0.568 45.680 45.100 0.019 0.000 0.800 81 G HN 0.610 nan 8.290 nan 0.000 0.523 82 K N -0.942 119.474 120.400 0.027 0.000 2.536 82 K HA 0.555 4.875 4.320 -0.000 0.000 0.269 82 K C -1.283 175.340 176.600 0.038 0.000 0.965 82 K CA -1.166 55.141 56.287 0.032 0.000 0.860 82 K CB 1.345 33.864 32.500 0.032 0.000 1.423 82 K HN -0.093 nan 8.250 nan 0.000 0.438 83 I N 2.646 123.244 120.570 0.046 0.000 2.395 83 I HA 0.031 4.201 4.170 -0.000 0.000 0.289 83 I C 0.854 177.005 176.117 0.057 0.000 1.023 83 I CA -0.243 61.090 61.300 0.056 0.000 1.350 83 I CB 1.662 39.702 38.000 0.068 0.000 1.409 83 I HN 0.872 nan 8.210 nan 0.000 0.507 84 S N 4.473 120.210 115.700 0.061 0.000 2.587 84 S HA 0.115 4.585 4.470 -0.000 0.000 0.260 84 S C 1.319 175.954 174.600 0.059 0.000 1.353 84 S CA -0.066 58.169 58.200 0.058 0.000 0.995 84 S CB 1.155 64.393 63.200 0.064 0.000 0.912 84 S HN 0.820 nan 8.310 nan 0.000 0.568 85 G N 0.703 109.532 108.800 0.048 0.000 2.433 85 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 85 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 85 G C 1.564 176.486 174.900 0.038 0.000 1.186 85 G CA 0.556 45.680 45.100 0.040 0.000 0.779 85 G HN 0.759 nan 8.290 nan 0.000 0.543 86 R N -0.248 120.278 120.500 0.043 0.000 2.115 86 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 86 R C 2.927 179.241 176.300 0.024 0.000 1.133 86 R CA 2.137 58.255 56.100 0.029 0.000 0.935 86 R CB -0.954 29.380 30.300 0.056 0.000 0.853 86 R HN 0.326 nan 8.270 nan 0.000 0.433 87 T N 1.047 115.661 114.554 0.100 0.000 2.653 87 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 87 T C 1.677 176.427 174.700 0.083 0.000 1.035 87 T CA 1.848 64.046 62.100 0.162 0.000 1.154 87 T CB -0.231 68.759 68.868 0.204 0.000 0.862 87 T HN 0.134 nan 8.240 nan 0.000 0.441 88 M N 1.222 120.861 119.600 0.065 0.000 2.065 88 M HA -0.058 4.422 4.480 -0.000 0.000 0.259 88 M C 2.213 178.526 176.300 0.022 0.000 1.071 88 M CA 1.707 57.039 55.300 0.052 0.000 1.109 88 M CB -0.610 32.020 32.600 0.049 0.000 1.313 88 M HN 0.238 nan 8.290 nan 0.000 0.408 89 E N -0.413 119.789 120.200 0.004 0.000 2.097 89 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 89 E C 1.909 178.476 176.600 -0.055 0.000 1.000 89 E CA 1.882 58.271 56.400 -0.018 0.000 0.804 89 E CB -0.255 29.433 29.700 -0.020 0.000 0.740 89 E HN 0.625 nan 8.360 nan 0.000 0.454 90 I N 0.225 120.728 120.570 -0.112 0.000 2.333 90 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 90 I C 2.548 178.578 176.117 -0.144 0.000 1.106 90 I CA 0.823 61.992 61.300 -0.218 0.000 1.411 90 I CB -0.282 37.386 38.000 -0.553 0.000 1.082 90 I HN 0.152 nan 8.210 nan 0.000 0.420 91 Q N 0.682 120.449 119.800 -0.054 0.000 2.096 91 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 91 Q C 2.380 178.386 176.000 0.010 0.000 0.982 91 Q CA 1.571 57.391 55.803 0.029 0.000 0.850 91 Q CB -0.108 28.686 28.738 0.092 0.000 0.901 91 Q HN 0.489 nan 8.270 nan 0.000 0.422 92 R N 0.334 120.837 120.500 0.006 0.000 2.075 92 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 92 R C 2.419 178.706 176.300 -0.021 0.000 1.126 92 R CA 0.884 56.988 56.100 0.006 0.000 0.963 92 R CB -0.581 29.732 30.300 0.022 0.000 0.858 92 R HN 0.288 nan 8.270 nan 0.000 0.435 93 L N 1.287 122.490 121.223 -0.033 0.000 2.012 93 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 93 L C 2.293 179.139 176.870 -0.041 0.000 1.073 93 L CA 1.572 56.388 54.840 -0.040 0.000 0.748 93 L CB -0.194 41.831 42.059 -0.056 0.000 0.891 93 L HN 0.182 nan 8.230 nan 0.000 0.431 94 I N -0.475 120.071 120.570 -0.041 0.000 2.226 94 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 94 I C 2.582 178.671 176.117 -0.046 0.000 1.100 94 I CA 1.323 62.609 61.300 -0.024 0.000 1.374 94 I CB -0.955 37.050 38.000 0.007 0.000 1.057 94 I HN 0.367 nan 8.210 nan 0.000 0.413 95 G N 0.472 109.229 108.800 -0.073 0.000 2.404 95 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 95 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 95 G C 1.789 176.583 174.900 -0.177 0.000 1.174 95 G CA 0.476 45.482 45.100 -0.156 0.000 0.780 95 G HN 0.241 nan 8.290 nan 0.000 0.537 96 R N 0.533 120.963 120.500 -0.116 0.000 2.096 96 R HA -0.085 4.255 4.340 -0.000 0.000 0.240 96 R C 2.876 179.130 176.300 -0.077 0.000 1.139 96 R CA 1.631 57.677 56.100 -0.091 0.000 0.952 96 R CB -0.423 29.851 30.300 -0.042 0.000 0.854 96 R HN 0.304 nan 8.270 nan 0.000 0.436 97 A N 1.136 123.922 122.820 -0.057 0.000 1.851 97 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 97 A C 2.260 179.817 177.584 -0.044 0.000 1.195 97 A CA 1.423 53.435 52.037 -0.042 0.000 0.622 97 A CB -0.759 18.224 19.000 -0.028 0.000 0.831 97 A HN 0.350 nan 8.150 nan 0.000 0.444 98 L N -1.000 120.199 121.223 -0.039 0.000 2.042 98 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 98 L C 2.885 179.729 176.870 -0.043 0.000 1.076 98 L CA 1.661 56.497 54.840 -0.008 0.000 0.749 98 L CB -0.513 41.542 42.059 -0.007 0.000 0.893 98 L HN 0.384 nan 8.230 nan 0.000 0.432 99 R N -0.130 120.301 120.500 -0.116 0.000 2.127 99 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 99 R C 2.259 178.522 176.300 -0.061 0.000 1.134 99 R CA 1.219 57.242 56.100 -0.129 0.000 0.975 99 R CB -0.496 29.672 30.300 -0.220 0.000 0.865 99 R HN 0.362 nan 8.270 nan 0.000 0.447 100 A N 0.894 123.684 122.820 -0.050 0.000 2.178 100 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 100 A C 1.732 179.299 177.584 -0.028 0.000 1.157 100 A CA 1.387 53.406 52.037 -0.031 0.000 0.689 100 A CB -0.080 18.903 19.000 -0.029 0.000 0.787 100 A HN 0.258 nan 8.150 nan 0.000 0.465 101 V N -3.996 115.905 119.914 -0.022 0.000 2.991 101 V HA 0.525 4.645 4.120 -0.000 0.000 0.355 101 V C -0.442 175.662 176.094 0.016 0.000 1.384 101 V CA -0.471 61.821 62.300 -0.014 0.000 1.171 101 V CB -0.003 31.796 31.823 -0.041 0.000 1.190 101 V HN -0.015 nan 8.190 nan 0.000 0.540 102 V N 0.645 120.562 119.914 0.005 0.000 2.623 102 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 102 V C -0.760 175.335 176.094 0.002 0.000 1.054 102 V CA -0.327 61.976 62.300 0.004 0.000 0.882 102 V CB 1.975 33.797 31.823 -0.002 0.000 1.002 102 V HN 0.397 nan 8.190 nan 0.000 0.424 103 D N 4.471 124.872 120.400 0.003 0.000 2.455 103 D HA 0.139 4.779 4.640 -0.000 0.000 0.234 103 D C 1.279 177.593 176.300 0.022 0.000 1.224 103 D CA 0.089 54.096 54.000 0.011 0.000 0.999 103 D CB 0.810 41.612 40.800 0.004 0.000 1.072 103 D HN 0.518 nan 8.370 nan 0.000 0.514 104 L N 2.394 123.641 121.223 0.039 0.000 2.263 104 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 104 L C 2.187 179.095 176.870 0.063 0.000 1.111 104 L CA 1.067 55.947 54.840 0.067 0.000 0.773 104 L CB -0.139 41.994 42.059 0.123 0.000 0.906 104 L HN 0.440 nan 8.230 nan 0.000 0.439 105 E N 0.510 120.738 120.200 0.046 0.000 2.033 105 E HA -0.178 4.172 4.350 -0.000 0.000 0.189 105 E C 2.104 178.720 176.600 0.027 0.000 0.979 105 E CA 0.784 57.206 56.400 0.037 0.000 0.802 105 E CB 0.169 29.886 29.700 0.028 0.000 0.763 105 E HN 0.310 nan 8.360 nan 0.000 0.449 106 K N 0.296 120.707 120.400 0.019 0.000 2.280 106 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 106 K C 2.118 178.725 176.600 0.012 0.000 1.047 106 K CA 0.694 56.988 56.287 0.012 0.000 0.942 106 K CB -0.089 32.413 32.500 0.004 0.000 0.739 106 K HN 0.163 nan 8.250 nan 0.000 0.457 107 L N -0.130 121.104 121.223 0.018 0.000 2.093 107 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 107 L C 0.805 177.690 176.870 0.025 0.000 1.085 107 L CA 1.932 56.783 54.840 0.018 0.000 0.755 107 L CB -0.235 41.839 42.059 0.024 0.000 0.904 107 L HN 0.316 nan 8.230 nan 0.000 0.435 108 G N -0.832 107.988 108.800 0.032 0.000 2.422 108 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.607 108 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.607 108 G C -0.128 174.799 174.900 0.044 0.000 1.270 108 G CA -0.032 45.088 45.100 0.033 0.000 0.992 108 G HN 0.182 nan 8.290 nan 0.000 0.499 109 E N 0.307 120.531 120.200 0.040 0.000 2.335 109 E HA 0.145 4.495 4.350 -0.000 0.000 0.191 109 E C 1.437 178.068 176.600 0.051 0.000 1.077 109 E CA -0.086 56.341 56.400 0.044 0.000 1.010 109 E CB -0.157 29.561 29.700 0.030 0.000 1.141 109 E HN 0.560 nan 8.360 nan 0.000 0.452 110 R N -0.972 119.562 120.500 0.057 0.000 2.549 110 R HA 0.432 4.772 4.340 -0.000 0.000 0.259 110 R C -0.208 176.138 176.300 0.077 0.000 1.095 110 R CA -0.590 55.549 56.100 0.065 0.000 1.148 110 R CB 0.941 31.275 30.300 0.056 0.000 1.181 110 R HN -0.145 nan 8.270 nan 0.000 0.571 111 T N 0.537 115.139 114.554 0.080 0.000 2.881 111 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 111 T C -0.758 173.935 174.700 -0.012 0.000 1.000 111 T CA -0.761 61.357 62.100 0.029 0.000 0.978 111 T CB 0.746 69.619 68.868 0.008 0.000 0.997 111 T HN 0.470 nan 8.240 nan 0.000 0.443 112 I N 4.534 125.043 120.570 -0.103 0.000 2.321 112 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 112 I C -0.801 175.223 176.117 -0.156 0.000 0.998 112 I CA -0.752 60.514 61.300 -0.057 0.000 1.227 112 I CB 1.125 39.096 38.000 -0.049 0.000 1.368 112 I HN 0.584 nan 8.210 nan 0.000 0.466 113 W N 7.211 128.525 121.300 0.022 0.000 2.335 113 W HA 0.460 5.120 4.660 -0.000 0.000 0.307 113 W C -0.407 176.124 176.519 0.020 0.000 1.117 113 W CA -0.490 56.870 57.345 0.026 0.000 1.228 113 W CB 0.890 30.372 29.460 0.036 0.000 1.240 113 W HN 0.149 nan 8.180 nan 0.000 0.468 114 I N 4.421 125.114 120.570 0.205 0.000 2.339 114 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 114 I C -0.436 175.787 176.117 0.177 0.000 0.994 114 I CA -0.981 60.407 61.300 0.146 0.000 1.191 114 I CB 1.118 39.162 38.000 0.074 0.000 1.343 114 I HN 0.361 nan 8.210 nan 0.000 0.458 115 D N 6.135 126.628 120.400 0.156 0.000 2.440 115 D HA 0.261 4.901 4.640 -0.000 0.000 0.239 115 D C -0.878 175.489 176.300 0.112 0.000 1.084 115 D CA -0.059 54.024 54.000 0.138 0.000 0.843 115 D CB 2.053 42.921 40.800 0.114 0.000 1.097 115 D HN 0.387 nan 8.370 nan 0.000 0.531 116 C N 2.918 122.291 119.300 0.123 0.000 2.225 116 C HA 0.293 4.753 4.460 -0.000 0.000 0.323 116 C C -0.082 174.911 174.990 0.006 0.000 1.164 116 C CA -0.934 58.150 59.018 0.111 0.000 1.565 116 C CB -0.114 27.754 27.740 0.213 0.000 2.124 116 C HN 0.395 nan 8.230 nan 0.000 0.461 117 D N 2.792 123.177 120.400 -0.025 0.000 2.414 117 D HA 0.223 4.863 4.640 -0.000 0.000 0.232 117 D C -0.405 175.835 176.300 -0.100 0.000 1.070 117 D CA -0.088 53.850 54.000 -0.103 0.000 0.839 117 D CB 2.205 42.979 40.800 -0.042 0.000 1.079 117 D HN 0.225 nan 8.370 nan 0.000 0.521 118 V N 4.006 123.812 119.914 -0.180 0.000 2.439 118 V HA 0.058 4.178 4.120 -0.000 0.000 0.271 118 V C 1.755 177.803 176.094 -0.077 0.000 1.040 118 V CA -0.117 62.119 62.300 -0.107 0.000 1.002 118 V CB 0.597 32.352 31.823 -0.113 0.000 1.000 118 V HN 0.500 nan 8.190 nan 0.000 0.477 119 I N 1.468 122.010 120.570 -0.046 0.000 3.645 119 I HA 0.328 4.498 4.170 -0.000 0.000 0.300 119 I C 0.742 176.841 176.117 -0.030 0.000 1.260 119 I CA 0.551 61.834 61.300 -0.029 0.000 1.365 119 I CB 0.293 38.290 38.000 -0.005 0.000 1.077 119 I HN 0.615 nan 8.210 nan 0.000 0.439 120 Q N 1.894 121.674 119.800 -0.033 0.000 2.296 120 Q HA 0.682 5.022 4.340 -0.000 0.000 0.254 120 Q C -1.693 174.291 176.000 -0.027 0.000 0.936 120 Q CA -0.533 55.251 55.803 -0.032 0.000 0.834 120 Q CB 2.399 31.120 28.738 -0.029 0.000 1.340 120 Q HN 0.428 nan 8.270 nan 0.000 0.428 121 A N 2.955 125.756 122.820 -0.032 0.000 2.318 121 A HA 0.568 4.888 4.320 -0.000 0.000 0.324 121 A C -0.677 176.895 177.584 -0.021 0.000 1.170 121 A CA -0.335 51.693 52.037 -0.015 0.000 0.810 121 A CB 1.066 20.059 19.000 -0.012 0.000 1.198 121 A HN 0.761 nan 8.150 nan 0.000 0.484 122 D N 1.263 121.679 120.400 0.027 0.000 3.118 122 D HA 0.427 5.067 4.640 -0.000 0.000 0.352 122 D C 0.125 176.492 176.300 0.112 0.000 1.498 122 D CA 1.081 55.120 54.000 0.064 0.000 0.759 122 D CB -0.067 40.753 40.800 0.034 0.000 1.251 122 D HN 1.560 nan 8.370 nan 0.000 0.504 123 G N -0.640 108.246 108.800 0.142 0.000 2.719 123 G HA2 0.414 4.374 3.960 -0.000 0.000 0.686 123 G HA3 0.414 4.374 3.960 -0.000 0.000 0.686 123 G C 0.720 175.661 174.900 0.068 0.000 1.201 123 G CA -0.112 45.059 45.100 0.118 0.000 0.768 123 G HN 1.192 nan 8.290 nan 0.000 0.629 124 G N 0.211 109.043 108.800 0.054 0.000 2.323 124 G HA2 0.069 4.029 3.960 -0.000 0.000 0.292 124 G HA3 0.069 4.029 3.960 -0.000 0.000 0.292 124 G C 1.398 176.330 174.900 0.053 0.000 1.040 124 G CA 1.680 46.801 45.100 0.036 0.000 0.942 124 G HN 2.603 nan 8.290 nan 0.000 0.506 125 T N -2.730 111.875 114.554 0.085 0.000 2.978 125 T HA 0.041 4.391 4.350 -0.000 0.000 0.262 125 T C 2.121 176.902 174.700 0.135 0.000 1.063 125 T CA 1.262 63.440 62.100 0.131 0.000 1.140 125 T CB -0.013 68.975 68.868 0.201 0.000 0.886 125 T HN 0.573 nan 8.240 nan 0.000 0.470 126 R N 1.625 122.157 120.500 0.055 0.000 2.083 126 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 126 R C 2.599 178.897 176.300 -0.003 0.000 1.137 126 R CA 2.368 58.442 56.100 -0.044 0.000 0.951 126 R CB -0.910 29.339 30.300 -0.086 0.000 0.851 126 R HN 0.635 nan 8.270 nan 0.000 0.434 127 T N -1.656 112.906 114.554 0.013 0.000 2.770 127 T HA 0.089 4.439 4.350 -0.000 0.000 0.263 127 T C 2.122 176.851 174.700 0.048 0.000 1.039 127 T CA 0.799 62.911 62.100 0.021 0.000 1.142 127 T CB -0.497 68.377 68.868 0.011 0.000 0.868 127 T HN 0.329 nan 8.240 nan 0.000 0.435 128 A N 1.843 124.697 122.820 0.056 0.000 1.948 128 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 128 A C 2.675 180.321 177.584 0.104 0.000 1.177 128 A CA 2.191 54.271 52.037 0.072 0.000 0.636 128 A CB -1.249 17.783 19.000 0.054 0.000 0.815 128 A HN 0.534 nan 8.150 nan 0.000 0.449 129 S N -0.288 115.479 115.700 0.112 0.000 2.356 129 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 129 S C 1.823 176.495 174.600 0.120 0.000 1.032 129 S CA 1.469 59.750 58.200 0.136 0.000 1.005 129 S CB -0.483 62.828 63.200 0.184 0.000 0.867 129 S HN 0.567 nan 8.310 nan 0.000 0.449 130 I N 1.411 122.035 120.570 0.091 0.000 2.163 130 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 130 I C 2.533 178.723 176.117 0.122 0.000 1.085 130 I CA 1.255 62.605 61.300 0.084 0.000 1.347 130 I CB -1.014 37.010 38.000 0.041 0.000 1.044 130 I HN 0.282 nan 8.210 nan 0.000 0.408 131 T N 0.463 115.091 114.554 0.123 0.000 2.665 131 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 131 T C 1.827 176.662 174.700 0.225 0.000 1.035 131 T CA 1.731 63.932 62.100 0.168 0.000 1.151 131 T CB -0.736 68.246 68.868 0.189 0.000 0.862 131 T HN 0.610 nan 8.240 nan 0.000 0.438 132 G N 0.480 109.412 108.800 0.220 0.000 2.464 132 G HA2 0.165 4.125 3.960 -0.000 0.000 0.217 132 G HA3 0.165 4.125 3.960 -0.000 0.000 0.217 132 G C 1.787 176.766 174.900 0.132 0.000 1.138 132 G CA 0.680 45.899 45.100 0.197 0.000 0.793 132 G HN 0.570 nan 8.290 nan 0.000 0.539 133 A N 0.522 123.427 122.820 0.141 0.000 1.972 133 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 133 A C 2.042 179.699 177.584 0.122 0.000 1.169 133 A CA 1.394 53.501 52.037 0.116 0.000 0.635 133 A CB -0.467 18.601 19.000 0.114 0.000 0.810 133 A HN 0.368 nan 8.150 nan 0.000 0.446 134 F N 0.491 120.449 119.950 0.013 0.000 2.039 134 F HA -0.112 4.415 4.527 -0.000 0.000 0.294 134 F C 1.966 177.759 175.800 -0.011 0.000 1.130 134 F CA 1.620 59.622 58.000 0.003 0.000 1.189 134 F CB -0.656 38.359 39.000 0.024 0.000 0.983 134 F HN 0.138 nan 8.300 nan 0.000 0.471 135 L N 0.166 121.341 121.223 -0.080 0.000 2.034 135 L HA -0.358 3.982 4.340 -0.000 0.000 0.217 135 L C 2.753 179.495 176.870 -0.213 0.000 1.077 135 L CA 1.647 56.350 54.840 -0.229 0.000 0.769 135 L CB -1.285 40.633 42.059 -0.235 0.000 0.890 135 L HN 0.354 nan 8.230 nan 0.000 0.435 136 A N -0.577 122.179 122.820 -0.106 0.000 1.865 136 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 136 A C 2.313 179.838 177.584 -0.099 0.000 1.191 136 A CA 2.183 54.182 52.037 -0.063 0.000 0.623 136 A CB -0.624 18.378 19.000 0.004 0.000 0.826 136 A HN 0.488 nan 8.150 nan 0.000 0.444 137 M N -0.426 119.098 119.600 -0.127 0.000 2.149 137 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 137 M C 2.239 178.405 176.300 -0.224 0.000 1.064 137 M CA 1.705 56.921 55.300 -0.139 0.000 1.102 137 M CB -0.291 32.239 32.600 -0.116 0.000 1.369 137 M HN 0.445 nan 8.290 nan 0.000 0.408 138 A N 0.970 123.551 122.820 -0.400 0.000 1.865 138 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 138 A C 1.965 179.421 177.584 -0.214 0.000 1.191 138 A CA 1.927 53.719 52.037 -0.409 0.000 0.623 138 A CB -1.065 17.585 19.000 -0.583 0.000 0.826 138 A HN 0.615 nan 8.150 nan 0.000 0.444 139 I N -0.221 120.248 120.570 -0.169 0.000 2.208 139 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 139 I C 2.994 179.072 176.117 -0.065 0.000 1.097 139 I CA 1.132 62.376 61.300 -0.094 0.000 1.363 139 I CB -0.427 37.533 38.000 -0.066 0.000 1.051 139 I HN 0.390 nan 8.210 nan 0.000 0.413 140 A N 1.008 123.791 122.820 -0.060 0.000 1.883 140 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 140 A C 2.314 179.876 177.584 -0.035 0.000 1.186 140 A CA 1.634 53.653 52.037 -0.030 0.000 0.624 140 A CB -0.818 18.174 19.000 -0.014 0.000 0.822 140 A HN 0.384 nan 8.150 nan 0.000 0.444 141 I N -0.523 120.010 120.570 -0.061 0.000 2.315 141 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 141 I C 2.676 178.761 176.117 -0.053 0.000 1.117 141 I CA 0.905 62.171 61.300 -0.056 0.000 1.404 141 I CB -0.546 37.408 38.000 -0.077 0.000 1.071 141 I HN 0.420 nan 8.210 nan 0.000 0.419 142 G N 1.878 110.637 108.800 -0.069 0.000 2.446 142 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 142 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 142 G C 1.569 176.449 174.900 -0.033 0.000 1.168 142 G CA 1.105 46.171 45.100 -0.055 0.000 0.771 142 G HN 0.517 nan 8.290 nan 0.000 0.551 143 K N -0.207 120.177 120.400 -0.027 0.000 2.487 143 K HA 0.303 4.623 4.320 -0.000 0.000 0.192 143 K C 1.949 178.544 176.600 -0.009 0.000 1.027 143 K CA 0.122 56.401 56.287 -0.014 0.000 1.054 143 K CB 0.035 32.530 32.500 -0.008 0.000 0.824 143 K HN 0.255 nan 8.250 nan 0.000 0.510 144 L N 1.289 122.505 121.223 -0.012 0.000 2.270 144 L HA 0.154 4.494 4.340 -0.000 0.000 0.210 144 L C 1.868 178.734 176.870 -0.006 0.000 1.104 144 L CA 0.915 55.752 54.840 -0.005 0.000 0.804 144 L CB 0.010 42.066 42.059 -0.005 0.000 0.937 144 L HN 0.202 nan 8.230 nan 0.000 0.450 145 I N -1.019 119.544 120.570 -0.013 0.000 2.133 145 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 145 I C 2.302 178.415 176.117 -0.007 0.000 1.074 145 I CA 0.721 62.014 61.300 -0.012 0.000 1.342 145 I CB -0.359 37.631 38.000 -0.017 0.000 1.053 145 I HN 0.133 nan 8.210 nan 0.000 0.404 146 K N 1.301 121.696 120.400 -0.008 0.000 2.013 146 K HA -0.244 4.076 4.320 -0.000 0.000 0.225 146 K C 1.935 178.534 176.600 -0.002 0.000 1.056 146 K CA 2.073 58.357 56.287 -0.004 0.000 0.971 146 K CB -1.195 31.303 32.500 -0.004 0.000 0.731 146 K HN 0.370 nan 8.250 nan 0.000 0.450 147 A N 0.686 123.506 122.820 -0.000 0.000 2.292 147 A HA 0.098 4.418 4.320 -0.000 0.000 0.205 147 A C 1.112 178.697 177.584 0.002 0.000 1.243 147 A CA 1.202 53.240 52.037 0.002 0.000 0.783 147 A CB -1.134 17.869 19.000 0.004 0.000 0.760 147 A HN 0.508 nan 8.150 nan 0.000 0.498 148 G N -1.184 107.617 108.800 0.001 0.000 2.393 148 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 148 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 148 G C 0.562 175.464 174.900 0.003 0.000 0.990 148 G CA 0.766 45.867 45.100 0.001 0.000 1.118 148 G HN 0.574 nan 8.290 nan 0.000 0.513 149 T N -0.549 114.007 114.554 0.003 0.000 3.044 149 T HA 0.405 4.755 4.350 -0.000 0.000 0.250 149 T C 1.059 175.763 174.700 0.006 0.000 1.081 149 T CA 1.116 63.220 62.100 0.006 0.000 1.040 149 T CB 0.102 68.975 68.868 0.009 0.000 0.962 149 T HN 1.144 nan 8.240 nan 0.000 0.506 150 I N -2.698 117.873 120.570 0.003 0.000 2.841 150 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 150 I C 0.007 176.124 176.117 -0.001 0.000 1.304 150 I CA -1.165 60.136 61.300 0.002 0.000 1.019 150 I CB 2.434 40.434 38.000 -0.000 0.000 1.282 150 I HN -0.357 nan 8.210 nan 0.000 0.432 151 K N 1.338 121.737 120.400 -0.001 0.000 2.166 151 K HA 0.121 4.441 4.320 -0.000 0.000 0.201 151 K C 0.593 177.190 176.600 -0.005 0.000 1.052 151 K CA 1.208 57.494 56.287 -0.002 0.000 0.969 151 K CB 0.170 32.670 32.500 -0.001 0.000 0.761 151 K HN 0.863 nan 8.250 nan 0.000 0.459 152 T N -0.650 113.900 114.554 -0.006 0.000 2.912 152 T HA 0.225 4.575 4.350 -0.000 0.000 0.288 152 T C -0.503 174.187 174.700 -0.015 0.000 1.030 152 T CA -1.108 60.986 62.100 -0.010 0.000 1.020 152 T CB 1.605 70.468 68.868 -0.008 0.000 1.056 152 T HN -0.083 nan 8.240 nan 0.000 0.480 153 N N 2.653 121.339 118.700 -0.023 0.000 2.405 153 N HA 0.272 5.012 4.740 -0.000 0.000 0.260 153 N C -1.715 173.775 175.510 -0.033 0.000 1.152 153 N CA -1.987 51.043 53.050 -0.033 0.000 0.948 153 N CB 0.897 39.358 38.487 -0.044 0.000 1.111 153 N HN 0.343 nan 8.380 nan 0.000 0.485 154 P HA 0.003 nan 4.420 nan 0.000 0.221 154 P C -0.043 177.242 177.300 -0.025 0.000 1.150 154 P CA 0.737 63.824 63.100 -0.021 0.000 0.800 154 P CB 0.191 31.882 31.700 -0.015 0.000 0.787 155 I N 0.749 121.295 120.570 -0.039 0.000 2.664 155 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 155 I C 1.393 177.480 176.117 -0.050 0.000 1.154 155 I CA 0.629 61.912 61.300 -0.028 0.000 1.402 155 I CB 0.365 38.333 38.000 -0.054 0.000 1.395 155 I HN 0.011 nan 8.210 nan 0.000 0.545 156 T N 0.754 115.286 114.554 -0.036 0.000 3.145 156 T HA 0.226 4.576 4.350 -0.000 0.000 0.255 156 T C 0.142 174.796 174.700 -0.077 0.000 1.039 156 T CA -0.243 61.826 62.100 -0.052 0.000 0.928 156 T CB -0.010 68.839 68.868 -0.032 0.000 1.029 156 T HN 0.648 nan 8.240 nan 0.000 0.554 157 D N -0.956 119.376 120.400 -0.114 0.000 3.064 157 D HA 0.216 4.856 4.640 -0.000 0.000 0.288 157 D C -1.759 174.390 176.300 -0.252 0.000 1.140 157 D CA -0.634 53.270 54.000 -0.160 0.000 0.725 157 D CB 0.464 41.205 40.800 -0.098 0.000 1.295 157 D HN 0.044 nan 8.370 nan 0.000 0.448 158 F N 0.596 120.445 119.950 -0.168 0.000 2.377 158 F HA 0.650 5.177 4.527 -0.000 0.000 0.328 158 F C 0.437 175.808 175.800 -0.714 0.000 1.094 158 F CA -0.445 57.280 58.000 -0.459 0.000 1.093 158 F CB 0.990 39.877 39.000 -0.189 0.000 1.214 158 F HN 0.148 nan 8.300 nan 0.000 0.518 159 L N 1.879 122.501 121.223 -1.003 0.000 2.409 159 L HA 0.905 5.245 4.340 -0.000 0.000 0.262 159 L C -1.183 175.473 176.870 -0.357 0.000 0.992 159 L CA -0.422 54.060 54.840 -0.596 0.000 0.817 159 L CB 1.828 43.529 42.059 -0.598 0.000 1.350 159 L HN 0.730 nan 8.230 nan 0.000 0.411 160 A N 2.590 125.308 122.820 -0.171 0.000 2.586 160 A HA 1.009 5.329 4.320 -0.000 0.000 0.291 160 A C -1.825 175.734 177.584 -0.042 0.000 1.062 160 A CA -0.017 51.980 52.037 -0.067 0.000 0.666 160 A CB 1.171 20.142 19.000 -0.048 0.000 1.281 160 A HN 1.555 nan 8.150 nan 0.000 0.421 161 A N -0.412 122.404 122.820 -0.007 0.000 2.593 161 A HA 0.954 5.274 4.320 -0.000 0.000 0.290 161 A C -1.444 176.142 177.584 0.003 0.000 1.126 161 A CA -0.257 51.779 52.037 -0.002 0.000 0.695 161 A CB 1.356 20.358 19.000 0.004 0.000 1.290 161 A HN 2.306 nan 8.150 nan 0.000 0.414 162 I N -0.116 120.453 120.570 -0.000 0.000 2.800 162 I HA 0.491 4.661 4.170 -0.000 0.000 0.294 162 I C -0.166 175.944 176.117 -0.012 0.000 1.538 162 I CA 0.304 61.600 61.300 -0.007 0.000 1.010 162 I CB 2.260 40.251 38.000 -0.014 0.000 1.381 162 I HN 0.983 nan 8.210 nan 0.000 0.462 163 S N 5.470 121.159 115.700 -0.019 0.000 2.646 163 S HA 0.918 5.388 4.470 -0.000 0.000 0.276 163 S C -0.589 173.988 174.600 -0.039 0.000 1.222 163 S CA -0.546 57.636 58.200 -0.030 0.000 1.014 163 S CB 1.862 65.044 63.200 -0.029 0.000 0.991 163 S HN 0.925 nan 8.310 nan 0.000 0.533 164 V N 0.128 120.009 119.914 -0.054 0.000 3.204 164 V HA 0.856 4.976 4.120 -0.000 0.000 0.298 164 V C -0.102 175.943 176.094 -0.083 0.000 1.328 164 V CA 0.418 62.681 62.300 -0.062 0.000 1.035 164 V CB 1.939 33.728 31.823 -0.057 0.000 1.095 164 V HN 1.491 nan 8.190 nan 0.000 0.442 165 G N 3.342 112.095 108.800 -0.079 0.000 2.548 165 G HA2 0.619 4.579 3.960 -0.000 0.000 0.301 165 G HA3 0.619 4.579 3.960 -0.000 0.000 0.301 165 G C -2.062 172.795 174.900 -0.071 0.000 1.349 165 G CA -0.576 44.468 45.100 -0.094 0.000 0.792 165 G HN 0.768 nan 8.290 nan 0.000 0.481 166 I N 0.833 121.361 120.570 -0.070 0.000 2.436 166 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 166 I C -1.358 174.740 176.117 -0.031 0.000 1.010 166 I CA -0.590 60.687 61.300 -0.039 0.000 1.098 166 I CB 2.163 40.144 38.000 -0.031 0.000 1.266 166 I HN 0.453 nan 8.210 nan 0.000 0.434 167 D N 5.385 125.773 120.400 -0.020 0.000 2.280 167 D HA 0.169 4.809 4.640 -0.000 0.000 0.236 167 D C 0.933 177.228 176.300 -0.009 0.000 1.082 167 D CA -0.446 53.541 54.000 -0.020 0.000 0.834 167 D CB 1.518 42.305 40.800 -0.022 0.000 1.100 167 D HN 0.307 nan 8.370 nan 0.000 0.486 168 K N 2.670 123.065 120.400 -0.008 0.000 2.169 168 K HA -0.252 4.068 4.320 -0.000 0.000 0.213 168 K C -0.014 176.587 176.600 0.002 0.000 1.050 168 K CA 1.832 58.119 56.287 -0.001 0.000 0.935 168 K CB -0.007 32.492 32.500 -0.002 0.000 0.722 168 K HN 0.660 nan 8.250 nan 0.000 0.468 169 E N -0.972 119.229 120.200 0.002 0.000 3.786 169 E HA 0.168 4.518 4.350 -0.000 0.000 0.215 169 E C -0.297 176.306 176.600 0.005 0.000 1.188 169 E CA -0.133 56.270 56.400 0.004 0.000 1.248 169 E CB 0.904 30.608 29.700 0.008 0.000 1.260 169 E HN 0.277 nan 8.360 nan 0.000 0.426 170 Q N -0.076 119.725 119.800 0.003 0.000 1.262 170 Q HA 0.070 4.410 4.340 -0.000 0.000 0.128 170 Q C 0.650 176.654 176.000 0.008 0.000 0.660 170 Q CA 0.494 56.299 55.803 0.003 0.000 0.607 170 Q CB 0.484 29.229 28.738 0.011 0.000 1.076 170 Q HN 0.507 nan 8.270 nan 0.000 0.323 171 G N 1.466 110.272 108.800 0.009 0.000 2.562 171 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.250 171 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.250 171 G C -0.101 174.817 174.900 0.030 0.000 1.269 171 G CA -0.227 44.885 45.100 0.019 0.000 0.919 171 G HN 0.271 nan 8.290 nan 0.000 0.574 172 I N 0.868 121.469 120.570 0.052 0.000 2.775 172 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 172 I C 0.637 176.793 176.117 0.066 0.000 1.203 172 I CA 0.627 61.956 61.300 0.049 0.000 1.433 172 I CB 0.014 38.052 38.000 0.064 0.000 1.354 172 I HN 0.373 nan 8.210 nan 0.000 0.579 173 L N 6.784 128.014 121.223 0.012 0.000 2.436 173 L HA 0.443 4.783 4.340 -0.000 0.000 0.268 173 L C -0.856 175.992 176.870 -0.037 0.000 0.974 173 L CA -0.788 54.053 54.840 0.002 0.000 0.826 173 L CB 2.234 44.289 42.059 -0.007 0.000 1.291 173 L HN 0.404 nan 8.230 nan 0.000 0.406 174 L N 3.454 124.643 121.223 -0.056 0.000 2.289 174 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 174 L C -0.166 176.675 176.870 -0.049 0.000 1.049 174 L CA 0.414 55.215 54.840 -0.066 0.000 0.804 174 L CB 0.997 42.998 42.059 -0.097 0.000 1.195 174 L HN 0.640 nan 8.230 nan 0.000 0.428 175 D N 3.499 123.873 120.400 -0.043 0.000 3.133 175 D HA -0.194 4.446 4.640 -0.000 0.000 0.239 175 D C -0.728 175.553 176.300 -0.032 0.000 1.136 175 D CA 0.765 54.744 54.000 -0.035 0.000 0.898 175 D CB -0.607 40.172 40.800 -0.035 0.000 0.959 175 D HN 0.513 nan 8.370 nan 0.000 0.415 176 L N 0.809 122.010 121.223 -0.036 0.000 2.476 176 L HA 0.285 4.625 4.340 -0.000 0.000 0.264 176 L C 1.513 178.368 176.870 -0.026 0.000 1.224 176 L CA -0.400 54.415 54.840 -0.041 0.000 0.821 176 L CB 0.160 42.186 42.059 -0.056 0.000 1.101 176 L HN 0.423 nan 8.230 nan 0.000 0.488 177 N N -1.259 117.424 118.700 -0.027 0.000 2.815 177 N HA 0.103 4.843 4.740 -0.000 0.000 0.315 177 N C 0.468 175.990 175.510 0.019 0.000 1.320 177 N CA -0.751 52.306 53.050 0.012 0.000 0.846 177 N CB 0.098 38.594 38.487 0.016 0.000 1.344 177 N HN 0.538 nan 8.380 nan 0.000 0.593 178 Y N -0.450 119.834 120.300 -0.027 0.000 2.151 178 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 178 Y C 2.100 177.980 175.900 -0.033 0.000 1.166 178 Y CA 2.178 60.265 58.100 -0.021 0.000 1.163 178 Y CB -0.051 38.402 38.460 -0.011 0.000 0.974 178 Y HN 0.753 nan 8.280 nan 0.000 0.511 179 E N -0.231 119.935 120.200 -0.056 0.000 2.051 179 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 179 E C 2.041 178.517 176.600 -0.207 0.000 0.991 179 E CA 1.563 57.877 56.400 -0.144 0.000 0.799 179 E CB -0.036 29.608 29.700 -0.094 0.000 0.748 179 E HN 0.669 nan 8.360 nan 0.000 0.449 180 E N 0.596 120.693 120.200 -0.171 0.000 2.028 180 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 180 E C 1.996 178.504 176.600 -0.154 0.000 0.988 180 E CA 1.011 57.320 56.400 -0.152 0.000 0.799 180 E CB -0.190 29.440 29.700 -0.117 0.000 0.755 180 E HN 0.233 nan 8.360 nan 0.000 0.447 181 D N 0.610 120.914 120.400 -0.160 0.000 2.221 181 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 181 D C 2.012 178.185 176.300 -0.211 0.000 0.982 181 D CA 0.856 54.763 54.000 -0.156 0.000 0.857 181 D CB 0.066 40.791 40.800 -0.125 0.000 0.934 181 D HN 0.008 nan 8.370 nan 0.000 0.475 182 S N -0.758 114.746 115.700 -0.327 0.000 2.387 182 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 182 S C 1.835 176.322 174.600 -0.189 0.000 1.026 182 S CA 1.550 59.543 58.200 -0.344 0.000 0.972 182 S CB -0.060 62.808 63.200 -0.552 0.000 0.814 182 S HN 0.380 nan 8.310 nan 0.000 0.477 183 S N 0.192 115.800 115.700 -0.154 0.000 2.539 183 S HA 0.612 5.082 4.470 -0.000 0.000 0.221 183 S C 0.515 175.071 174.600 -0.075 0.000 0.987 183 S CA 0.061 58.203 58.200 -0.096 0.000 0.929 183 S CB 0.149 63.300 63.200 -0.081 0.000 0.832 183 S HN 0.552 nan 8.310 nan 0.000 0.492 184 A N 1.817 124.586 122.820 -0.085 0.000 2.425 184 A HA 0.380 4.700 4.320 -0.000 0.000 0.242 184 A C 1.047 178.601 177.584 -0.050 0.000 1.077 184 A CA -0.287 51.711 52.037 -0.066 0.000 0.781 184 A CB 0.248 19.203 19.000 -0.076 0.000 1.020 184 A HN 0.482 nan 8.150 nan 0.000 0.494 185 E N 0.214 120.393 120.200 -0.035 0.000 2.190 185 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 185 E C -0.531 176.059 176.600 -0.018 0.000 0.978 185 E CA 0.747 57.137 56.400 -0.016 0.000 0.839 185 E CB 0.219 29.920 29.700 0.003 0.000 0.787 185 E HN 0.372 nan 8.360 nan 0.000 0.473 186 V N 2.630 122.513 119.914 -0.051 0.000 2.380 186 V HA 0.151 4.271 4.120 -0.000 0.000 0.286 186 V C -0.461 175.549 176.094 -0.141 0.000 1.015 186 V CA -0.858 61.378 62.300 -0.107 0.000 0.834 186 V CB 1.592 33.308 31.823 -0.178 0.000 1.009 186 V HN 0.029 nan 8.190 nan 0.000 0.428 187 D N 4.231 124.560 120.400 -0.119 0.000 2.313 187 D HA 0.625 5.265 4.640 -0.000 0.000 0.247 187 D C -0.463 175.751 176.300 -0.144 0.000 1.094 187 D CA -0.225 53.711 54.000 -0.107 0.000 0.925 187 D CB 1.697 42.453 40.800 -0.072 0.000 1.188 187 D HN 0.529 nan 8.370 nan 0.000 0.430 188 M N 2.742 122.270 119.600 -0.120 0.000 2.396 188 M HA 0.130 4.610 4.480 -0.000 0.000 0.222 188 M C -2.025 174.229 176.300 -0.077 0.000 0.972 188 M CA -0.604 54.621 55.300 -0.125 0.000 0.887 188 M CB 0.879 33.360 32.600 -0.200 0.000 2.378 188 M HN 0.157 nan 8.290 nan 0.000 0.446 189 N N 3.319 121.988 118.700 -0.053 0.000 2.479 189 N HA 0.602 5.342 4.740 -0.000 0.000 0.285 189 N C -1.243 174.264 175.510 -0.006 0.000 1.075 189 N CA -0.265 52.768 53.050 -0.028 0.000 0.967 189 N CB 2.225 40.697 38.487 -0.025 0.000 1.137 189 N HN 0.393 nan 8.380 nan 0.000 0.472 190 V N 3.148 123.073 119.914 0.019 0.000 2.638 190 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 190 V C -0.125 176.009 176.094 0.066 0.000 1.052 190 V CA -0.694 61.652 62.300 0.076 0.000 0.885 190 V CB 1.778 33.672 31.823 0.118 0.000 0.999 190 V HN 0.478 nan 8.190 nan 0.000 0.424 191 I N 5.569 126.194 120.570 0.092 0.000 2.439 191 I HA 0.586 4.756 4.170 -0.000 0.000 0.285 191 I C -0.295 175.839 176.117 0.029 0.000 1.021 191 I CA -0.164 61.159 61.300 0.037 0.000 1.091 191 I CB 1.666 39.678 38.000 0.021 0.000 1.242 191 I HN 0.479 nan 8.210 nan 0.000 0.439 192 M N 3.783 123.346 119.600 -0.061 0.000 2.775 192 M HA 0.563 5.043 4.480 -0.000 0.000 0.296 192 M C -0.048 176.164 176.300 -0.146 0.000 1.248 192 M CA -0.700 54.510 55.300 -0.150 0.000 0.800 192 M CB 2.700 35.124 32.600 -0.292 0.000 1.765 192 M HN 0.593 nan 8.290 nan 0.000 0.472 193 T N -2.397 112.062 114.554 -0.158 0.000 2.938 193 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 193 T C 0.974 175.616 174.700 -0.096 0.000 1.028 193 T CA -0.308 61.716 62.100 -0.127 0.000 1.005 193 T CB 1.274 70.081 68.868 -0.103 0.000 1.157 193 T HN 0.781 nan 8.240 nan 0.000 0.550 194 G N 0.542 109.327 108.800 -0.024 0.000 2.422 194 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 194 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 194 G C 1.490 176.382 174.900 -0.013 0.000 1.146 194 G CA 0.849 45.966 45.100 0.028 0.000 0.769 194 G HN 1.028 nan 8.290 nan 0.000 0.547 195 S N 0.163 115.847 115.700 -0.027 0.000 2.803 195 S HA 0.336 4.806 4.470 -0.000 0.000 0.226 195 S C 1.712 176.266 174.600 -0.076 0.000 0.962 195 S CA 0.754 58.931 58.200 -0.039 0.000 0.968 195 S CB -0.558 62.622 63.200 -0.032 0.000 0.786 195 S HN 1.493 nan 8.310 nan 0.000 0.527 196 G N 1.442 110.172 108.800 -0.116 0.000 2.249 196 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 196 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 196 G C 0.030 174.772 174.900 -0.264 0.000 1.036 196 G CA 0.188 45.177 45.100 -0.185 0.000 0.824 196 G HN 0.647 nan 8.290 nan 0.000 0.504 197 R N -1.422 118.936 120.500 -0.237 0.000 2.828 197 R HA 0.689 5.029 4.340 -0.000 0.000 0.264 197 R C -0.430 175.694 176.300 -0.292 0.000 1.022 197 R CA -0.904 55.068 56.100 -0.214 0.000 1.021 197 R CB 0.997 31.257 30.300 -0.068 0.000 1.163 197 R HN 0.080 nan 8.270 nan 0.000 0.494 198 F N 0.102 120.039 119.950 -0.021 0.000 2.394 198 F HA 0.152 4.679 4.527 0.000 0.000 0.340 198 F C 1.287 177.071 175.800 -0.026 0.000 1.105 198 F CA -0.402 57.584 58.000 -0.024 0.000 1.124 198 F CB 1.329 40.319 39.000 -0.017 0.000 1.145 198 F HN 0.183 nan 8.300 nan 0.000 0.505 199 V N 0.660 120.664 119.914 0.151 0.000 3.048 199 V HA 0.117 4.237 4.120 -0.000 0.000 0.241 199 V C -0.120 176.019 176.094 0.073 0.000 1.129 199 V CA 0.510 62.852 62.300 0.070 0.000 1.128 199 V CB 0.400 32.231 31.823 0.013 0.000 0.849 199 V HN 0.782 nan 8.190 nan 0.000 0.475 200 E N -0.530 119.730 120.200 0.100 0.000 2.363 200 E HA 0.527 4.877 4.350 -0.000 0.000 0.281 200 E C -2.169 174.468 176.600 0.062 0.000 0.953 200 E CA -0.571 55.864 56.400 0.057 0.000 0.778 200 E CB 2.196 31.910 29.700 0.024 0.000 1.220 200 E HN 0.058 nan 8.360 nan 0.000 0.431 201 L N 3.361 124.585 121.223 0.001 0.000 2.406 201 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 201 L C -1.608 175.243 176.870 -0.033 0.000 0.980 201 L CA -0.075 54.742 54.840 -0.038 0.000 0.831 201 L CB 1.759 43.727 42.059 -0.152 0.000 1.253 201 L HN 0.613 nan 8.230 nan 0.000 0.406 202 Q N 3.768 123.551 119.800 -0.028 0.000 2.337 202 Q HA 0.700 5.040 4.340 -0.000 0.000 0.264 202 Q C -1.230 174.748 176.000 -0.037 0.000 1.007 202 Q CA -0.582 55.208 55.803 -0.022 0.000 0.727 202 Q CB 1.676 30.403 28.738 -0.019 0.000 1.256 202 Q HN 0.845 nan 8.270 nan 0.000 0.467 203 G N 1.334 110.121 108.800 -0.022 0.000 2.566 203 G HA2 0.568 4.528 3.960 -0.000 0.000 0.311 203 G HA3 0.568 4.528 3.960 -0.000 0.000 0.311 203 G C -1.337 173.574 174.900 0.019 0.000 1.322 203 G CA -0.415 44.640 45.100 -0.075 0.000 0.969 203 G HN 0.353 nan 8.290 nan 0.000 0.490 204 T N 0.117 114.655 114.554 -0.027 0.000 2.991 204 T HA 0.606 4.956 4.350 -0.000 0.000 0.303 204 T C 0.153 174.893 174.700 0.066 0.000 1.015 204 T CA -0.073 62.071 62.100 0.073 0.000 1.007 204 T CB 1.178 70.069 68.868 0.038 0.000 1.034 204 T HN 0.907 nan 8.240 nan 0.000 0.446 205 G N 3.246 112.169 108.800 0.204 0.000 2.571 205 G HA2 0.323 4.283 3.960 -0.000 0.000 0.327 205 G HA3 0.323 4.283 3.960 -0.000 0.000 0.327 205 G C 0.568 175.523 174.900 0.092 0.000 1.008 205 G CA -0.359 44.843 45.100 0.171 0.000 1.136 205 G HN 0.903 nan 8.290 nan 0.000 0.444 206 E N 1.863 122.089 120.200 0.043 0.000 2.015 206 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 206 E C 1.717 178.331 176.600 0.023 0.000 0.991 206 E CA 0.903 57.318 56.400 0.025 0.000 0.802 206 E CB 0.156 29.859 29.700 0.005 0.000 0.759 206 E HN 0.443 nan 8.360 nan 0.000 0.447 207 E N 0.903 121.114 120.200 0.018 0.000 1.996 207 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 207 E C 1.217 177.833 176.600 0.026 0.000 1.002 207 E CA 1.101 57.510 56.400 0.015 0.000 0.840 207 E CB -0.606 29.098 29.700 0.008 0.000 0.786 207 E HN 0.320 nan 8.360 nan 0.000 0.469 208 A N 0.491 123.333 122.820 0.037 0.000 3.369 208 A HA 0.490 4.810 4.320 -0.000 0.000 0.186 208 A C 0.414 178.044 177.584 0.076 0.000 1.849 208 A CA 0.496 52.560 52.037 0.046 0.000 0.881 208 A CB 0.185 19.212 19.000 0.044 0.000 1.850 208 A HN 0.352 nan 8.150 nan 0.000 0.656 209 T N -2.628 111.979 114.554 0.088 0.000 2.883 209 T HA 0.654 5.004 4.350 -0.000 0.000 0.301 209 T C -0.671 174.131 174.700 0.171 0.000 1.158 209 T CA -0.527 61.636 62.100 0.104 0.000 1.007 209 T CB 1.125 69.976 68.868 -0.029 0.000 1.186 209 T HN 1.122 nan 8.240 nan 0.000 0.499 210 F N -0.067 119.874 119.950 -0.015 0.000 2.557 210 F HA 0.903 5.430 4.527 0.000 0.000 0.336 210 F C 0.230 176.021 175.800 -0.015 0.000 1.058 210 F CA -1.304 56.688 58.000 -0.014 0.000 0.988 210 F CB 0.958 39.949 39.000 -0.016 0.000 1.275 210 F HN 0.876 nan 8.300 nan 0.000 0.488 211 S N 0.336 116.099 115.700 0.106 0.000 2.739 211 S HA 0.496 4.966 4.470 -0.000 0.000 0.306 211 S C 0.810 175.446 174.600 0.060 0.000 1.115 211 S CA -0.946 57.257 58.200 0.004 0.000 0.985 211 S CB 1.772 64.983 63.200 0.018 0.000 1.133 211 S HN 0.680 nan 8.310 nan 0.000 0.541 212 R N 0.620 121.126 120.500 0.011 0.000 2.127 212 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 212 R C 1.972 178.306 176.300 0.056 0.000 1.134 212 R CA 1.645 57.763 56.100 0.031 0.000 0.975 212 R CB -0.708 29.594 30.300 0.003 0.000 0.865 212 R HN 0.846 nan 8.270 nan 0.000 0.447 213 E N 0.343 120.573 120.200 0.050 0.000 2.028 213 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 213 E C 1.347 177.987 176.600 0.067 0.000 0.984 213 E CA 1.092 57.522 56.400 0.049 0.000 0.800 213 E CB 0.137 29.859 29.700 0.037 0.000 0.758 213 E HN 0.204 nan 8.360 nan 0.000 0.448 214 D N 0.752 121.209 120.400 0.095 0.000 2.103 214 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 214 D C 2.036 178.390 176.300 0.091 0.000 0.997 214 D CA 0.759 54.820 54.000 0.102 0.000 0.833 214 D CB -0.538 40.363 40.800 0.168 0.000 0.961 214 D HN 0.110 nan 8.370 nan 0.000 0.447 215 L N 1.731 123.057 121.223 0.172 0.000 1.978 215 L HA -0.224 4.116 4.340 -0.000 0.000 0.218 215 L C 1.614 178.515 176.870 0.052 0.000 1.075 215 L CA 1.844 56.761 54.840 0.129 0.000 0.767 215 L CB -0.846 41.346 42.059 0.222 0.000 0.890 215 L HN 0.005 nan 8.230 nan 0.000 0.434 216 N N -0.238 118.496 118.700 0.057 0.000 2.348 216 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 216 N C 1.643 177.177 175.510 0.039 0.000 1.019 216 N CA 1.272 54.348 53.050 0.044 0.000 0.880 216 N CB -0.393 38.118 38.487 0.041 0.000 0.965 216 N HN 0.636 nan 8.380 nan 0.000 0.437 217 G N 1.632 110.452 108.800 0.034 0.000 2.424 217 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 217 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 217 G C 1.732 176.639 174.900 0.012 0.000 1.202 217 G CA 0.176 45.292 45.100 0.027 0.000 0.793 217 G HN 0.155 nan 8.290 nan 0.000 0.534 218 L N 0.113 121.332 121.223 -0.008 0.000 1.989 218 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 218 L C 2.976 179.846 176.870 -0.000 0.000 1.071 218 L CA 0.820 55.642 54.840 -0.031 0.000 0.749 218 L CB -0.662 41.343 42.059 -0.089 0.000 0.890 218 L HN 0.163 nan 8.230 nan 0.000 0.431 219 L N -0.181 121.056 121.223 0.024 0.000 2.043 219 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 219 L C 2.669 179.601 176.870 0.104 0.000 1.075 219 L CA 1.555 56.454 54.840 0.098 0.000 0.752 219 L CB -1.155 40.970 42.059 0.111 0.000 0.891 219 L HN 0.377 nan 8.230 nan 0.000 0.432 220 G N -0.362 108.476 108.800 0.062 0.000 2.408 220 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 220 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 220 G C 1.550 176.455 174.900 0.008 0.000 1.150 220 G CA 0.553 45.677 45.100 0.039 0.000 0.776 220 G HN 0.190 nan 8.290 nan 0.000 0.542 221 L N 1.244 122.463 121.223 -0.007 0.000 2.027 221 L HA 0.244 4.584 4.340 -0.000 0.000 0.206 221 L C 3.119 179.967 176.870 -0.036 0.000 1.074 221 L CA 2.000 56.816 54.840 -0.041 0.000 0.745 221 L CB -0.790 41.234 42.059 -0.058 0.000 0.898 221 L HN 0.227 nan 8.230 nan 0.000 0.433 222 A N -0.637 122.176 122.820 -0.012 0.000 1.865 222 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 222 A C 2.301 179.876 177.584 -0.015 0.000 1.191 222 A CA 2.029 54.063 52.037 -0.004 0.000 0.623 222 A CB -0.926 18.095 19.000 0.035 0.000 0.826 222 A HN 0.603 nan 8.150 nan 0.000 0.444 223 E N -0.272 119.925 120.200 -0.006 0.000 2.097 223 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 223 E C 2.140 178.705 176.600 -0.060 0.000 1.000 223 E CA 1.751 58.118 56.400 -0.055 0.000 0.804 223 E CB -0.118 29.553 29.700 -0.050 0.000 0.740 223 E HN 0.525 nan 8.360 nan 0.000 0.454 224 K N -0.011 120.361 120.400 -0.046 0.000 2.026 224 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 224 K C 2.135 178.703 176.600 -0.054 0.000 1.048 224 K CA 1.609 57.866 56.287 -0.050 0.000 0.929 224 K CB -0.613 31.855 32.500 -0.053 0.000 0.713 224 K HN 0.265 nan 8.250 nan 0.000 0.439 225 G N 1.708 110.476 108.800 -0.054 0.000 2.421 225 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 225 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 225 G C 1.728 176.601 174.900 -0.045 0.000 1.171 225 G CA 0.876 45.946 45.100 -0.050 0.000 0.775 225 G HN 0.311 nan 8.290 nan 0.000 0.543 226 I N 0.163 120.704 120.570 -0.049 0.000 2.208 226 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 226 I C 2.994 179.071 176.117 -0.066 0.000 1.097 226 I CA 0.936 62.203 61.300 -0.055 0.000 1.363 226 I CB -0.184 37.772 38.000 -0.073 0.000 1.051 226 I HN 0.129 nan 8.210 nan 0.000 0.413 227 Q N 0.510 120.267 119.800 -0.071 0.000 2.124 227 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 227 Q C 2.014 177.975 176.000 -0.066 0.000 0.977 227 Q CA 1.510 57.269 55.803 -0.074 0.000 0.850 227 Q CB -0.305 28.393 28.738 -0.067 0.000 0.901 227 Q HN 0.541 nan 8.270 nan 0.000 0.429 228 E N -0.004 120.164 120.200 -0.052 0.000 2.110 228 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 228 E C 2.064 178.645 176.600 -0.031 0.000 0.988 228 E CA 0.583 56.958 56.400 -0.041 0.000 0.804 228 E CB 0.027 29.704 29.700 -0.038 0.000 0.745 228 E HN 0.263 nan 8.360 nan 0.000 0.458 229 L N 0.494 121.702 121.223 -0.024 0.000 2.027 229 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 229 L C 2.425 179.288 176.870 -0.011 0.000 1.074 229 L CA 0.868 55.718 54.840 0.016 0.000 0.745 229 L CB -0.273 41.803 42.059 0.027 0.000 0.898 229 L HN 0.253 nan 8.230 nan 0.000 0.433 230 I N -0.320 120.197 120.570 -0.087 0.000 2.454 230 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 230 I C 1.915 177.863 176.117 -0.283 0.000 1.156 230 I CA 0.847 62.020 61.300 -0.211 0.000 1.433 230 I CB -0.427 37.441 38.000 -0.220 0.000 1.082 230 I HN 0.306 nan 8.210 nan 0.000 0.432 231 D N 1.464 121.769 120.400 -0.159 0.000 2.075 231 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 231 D C 2.125 178.364 176.300 -0.102 0.000 0.985 231 D CA 1.250 55.167 54.000 -0.137 0.000 0.834 231 D CB -0.234 40.522 40.800 -0.073 0.000 0.987 231 D HN 0.225 nan 8.370 nan 0.000 0.452 232 K N 0.445 120.837 120.400 -0.014 0.000 2.173 232 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 232 K C 2.161 178.799 176.600 0.063 0.000 1.046 232 K CA 1.062 57.401 56.287 0.087 0.000 0.929 232 K CB -0.108 32.514 32.500 0.204 0.000 0.720 232 K HN 0.191 nan 8.250 nan 0.000 0.453 233 Q N 1.003 120.768 119.800 -0.057 0.000 2.079 233 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 233 Q C 1.697 177.543 176.000 -0.257 0.000 0.974 233 Q CA 1.440 57.114 55.803 -0.215 0.000 0.840 233 Q CB 0.222 28.828 28.738 -0.219 0.000 0.898 233 Q HN 0.212 nan 8.270 nan 0.000 0.430 234 K N 0.283 120.467 120.400 -0.360 0.000 2.025 234 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 234 K C 2.069 178.623 176.600 -0.076 0.000 1.049 234 K CA 1.661 57.781 56.287 -0.278 0.000 0.933 234 K CB -0.095 32.220 32.500 -0.307 0.000 0.714 234 K HN 0.398 nan 8.250 nan 0.000 0.438 235 E N 0.935 121.099 120.200 -0.060 0.000 2.017 235 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 235 E C 2.071 178.669 176.600 -0.003 0.000 0.997 235 E CA 1.481 57.873 56.400 -0.013 0.000 0.804 235 E CB -0.658 29.042 29.700 0.001 0.000 0.757 235 E HN -0.041 nan 8.360 nan 0.000 0.448 236 V N 1.573 121.482 119.914 -0.008 0.000 2.231 236 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 236 V C 2.573 178.647 176.094 -0.033 0.000 1.054 236 V CA 2.032 64.324 62.300 -0.012 0.000 1.015 236 V CB -0.700 31.096 31.823 -0.045 0.000 0.638 236 V HN 0.240 nan 8.190 nan 0.000 0.444 237 L N 0.522 121.714 121.223 -0.052 0.000 2.013 237 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 237 L C 1.947 178.826 176.870 0.014 0.000 1.073 237 L CA 2.370 57.200 54.840 -0.017 0.000 0.753 237 L CB -1.364 40.732 42.059 0.062 0.000 0.890 237 L HN 0.505 nan 8.230 nan 0.000 0.432 238 G N -0.781 108.038 108.800 0.031 0.000 2.987 238 G HA2 -0.513 3.447 3.960 -0.000 0.000 0.363 238 G HA3 -0.513 3.447 3.960 -0.000 0.000 0.363 238 G C 1.002 175.923 174.900 0.035 0.000 1.224 238 G CA 0.972 46.092 45.100 0.034 0.000 1.042 238 G HN 0.460 nan 8.290 nan 0.000 0.644 239 D N 0.208 120.620 120.400 0.019 0.000 2.324 239 D HA 0.170 4.809 4.640 -0.000 0.000 0.212 239 D C 2.610 178.911 176.300 0.003 0.000 0.984 239 D CA 1.057 55.064 54.000 0.013 0.000 0.885 239 D CB -0.696 40.109 40.800 0.009 0.000 0.996 239 D HN 0.354 nan 8.370 nan 0.000 0.505 240 S N 0.222 115.919 115.700 -0.004 0.000 2.448 240 S HA -0.165 4.305 4.470 -0.000 0.000 0.247 240 S C 0.710 175.293 174.600 -0.029 0.000 1.033 240 S CA 0.776 58.965 58.200 -0.019 0.000 1.003 240 S CB -0.100 63.081 63.200 -0.031 0.000 0.786 240 S HN 0.190 nan 8.310 nan 0.000 0.495 241 L N 1.390 122.599 121.223 -0.022 0.000 2.464 241 L HA 0.481 4.821 4.340 -0.000 0.000 0.266 241 L C -2.383 174.478 176.870 -0.016 0.000 0.965 241 L CA -1.830 52.989 54.840 -0.036 0.000 0.833 241 L CB 1.503 43.520 42.059 -0.070 0.000 1.296 241 L HN -0.197 nan 8.230 nan 0.000 0.405 242 P HA 0.000 nan 4.420 nan 0.000 0.216 242 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 242 P CB 0.000 31.691 31.700 -0.015 0.000 0.726