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 2dw6_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMAIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 2.751 122.660 119.914 -0.008 0.000 2.483 3 V HA 0.724 4.844 4.120 -0.000 0.000 0.295 3 V C 0.033 176.121 176.094 -0.011 0.000 1.035 3 V CA -0.469 61.825 62.300 -0.011 0.000 0.896 3 V CB 1.585 33.398 31.823 -0.016 0.000 0.986 3 V HN 0.372 nan 8.190 nan 0.000 0.447 4 R N 3.822 124.316 120.500 -0.010 0.000 2.626 4 R HA 0.557 4.897 4.340 -0.000 0.000 0.274 4 R C -1.604 174.691 176.300 -0.009 0.000 1.031 4 R CA -0.758 55.337 56.100 -0.009 0.000 0.898 4 R CB 1.751 32.048 30.300 -0.005 0.000 1.222 4 R HN 0.693 nan 8.270 nan 0.000 0.455 5 I N 4.898 125.462 120.570 -0.009 0.000 2.322 5 I HA 0.073 4.244 4.170 -0.000 0.000 0.292 5 I C 0.976 177.091 176.117 -0.003 0.000 1.060 5 I CA -0.230 61.065 61.300 -0.008 0.000 1.309 5 I CB 1.648 39.645 38.000 -0.006 0.000 1.415 5 I HN 0.503 nan 8.210 nan 0.000 0.492 6 V N 4.494 124.406 119.914 -0.003 0.000 3.052 6 V HA 0.057 4.177 4.120 -0.000 0.000 0.254 6 V C 0.210 176.306 176.094 0.004 0.000 1.100 6 V CA 1.225 63.526 62.300 0.001 0.000 1.112 6 V CB -0.303 31.521 31.823 0.002 0.000 0.738 6 V HN 0.791 nan 8.190 nan 0.000 0.469 7 D N -1.945 118.458 120.400 0.004 0.000 2.706 7 D HA 0.308 4.948 4.640 -0.000 0.000 0.225 7 D C -1.491 174.816 176.300 0.011 0.000 1.241 7 D CA -0.154 53.852 54.000 0.009 0.000 0.784 7 D CB 2.490 43.297 40.800 0.012 0.000 1.521 7 D HN -0.197 nan 8.370 nan 0.000 0.461 8 V N 3.853 123.778 119.914 0.019 0.000 2.325 8 V HA 0.501 4.621 4.120 -0.000 0.000 0.280 8 V C 0.234 176.349 176.094 0.034 0.000 1.016 8 V CA -0.659 61.657 62.300 0.028 0.000 0.818 8 V CB 1.209 33.052 31.823 0.035 0.000 1.019 8 V HN 0.356 nan 8.190 nan 0.000 0.434 9 R N 3.039 123.565 120.500 0.042 0.000 2.486 9 R HA 0.673 5.013 4.340 -0.000 0.000 0.286 9 R C -0.545 175.791 176.300 0.059 0.000 0.999 9 R CA -0.594 55.535 56.100 0.048 0.000 0.993 9 R CB 2.231 32.565 30.300 0.056 0.000 1.084 9 R HN 0.623 nan 8.270 nan 0.000 0.487 10 E N 2.278 122.507 120.200 0.048 0.000 2.331 10 E HA 0.353 4.703 4.350 -0.000 0.000 0.275 10 E C -1.742 174.877 176.600 0.031 0.000 0.895 10 E CA -0.927 55.500 56.400 0.045 0.000 0.753 10 E CB 2.133 31.855 29.700 0.038 0.000 1.216 10 E HN 0.367 nan 8.360 nan 0.000 0.434 11 I N 1.908 122.493 120.570 0.025 0.000 2.571 11 I HA 0.275 4.446 4.170 -0.000 0.000 0.289 11 I C -1.062 175.049 176.117 -0.011 0.000 1.115 11 I CA -0.073 61.232 61.300 0.009 0.000 1.045 11 I CB 2.119 40.127 38.000 0.013 0.000 1.238 11 I HN 0.327 nan 8.210 nan 0.000 0.424 12 T N 7.265 121.808 114.554 -0.019 0.000 2.737 12 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 12 T C -0.217 174.452 174.700 -0.052 0.000 0.922 12 T CA -0.474 61.602 62.100 -0.039 0.000 1.079 12 T CB 0.130 68.982 68.868 -0.026 0.000 0.892 12 T HN 0.293 nan 8.240 nan 0.000 0.514 13 K N 4.525 124.864 120.400 -0.101 0.000 2.182 13 K HA 0.448 4.768 4.320 -0.000 0.000 0.262 13 K C -2.795 173.732 176.600 -0.122 0.000 0.957 13 K CA -2.517 53.707 56.287 -0.104 0.000 0.842 13 K CB 1.773 34.184 32.500 -0.148 0.000 1.099 13 K HN 0.251 nan 8.250 nan 0.000 0.438 14 P HA 0.342 nan 4.420 nan 0.000 0.285 14 P C -0.209 177.065 177.300 -0.044 0.000 1.259 14 P CA -0.482 62.591 63.100 -0.045 0.000 0.794 14 P CB 0.354 32.048 31.700 -0.009 0.000 0.940 15 I N -1.007 119.524 120.570 -0.066 0.000 2.905 15 I HA 0.374 4.544 4.170 -0.000 0.000 0.297 15 I C -0.062 176.066 176.117 0.017 0.000 1.358 15 I CA -0.576 60.712 61.300 -0.022 0.000 0.975 15 I CB 0.810 38.741 38.000 -0.115 0.000 1.857 15 I HN 0.077 nan 8.210 nan 0.000 0.612 16 S N 2.434 118.156 115.700 0.035 0.000 2.488 16 S HA 0.386 4.856 4.470 -0.000 0.000 0.278 16 S C 0.144 174.789 174.600 0.073 0.000 1.259 16 S CA 0.092 58.324 58.200 0.054 0.000 1.061 16 S CB 0.389 63.612 63.200 0.040 0.000 0.910 16 S HN 0.614 nan 8.310 nan 0.000 0.491 17 S N 6.217 121.988 115.700 0.119 0.000 2.502 17 S HA 0.476 4.946 4.470 -0.000 0.000 0.304 17 S C -2.555 172.111 174.600 0.110 0.000 1.097 17 S CA -1.166 57.103 58.200 0.116 0.000 1.045 17 S CB 1.917 65.230 63.200 0.189 0.000 1.019 17 S HN 0.663 nan 8.310 nan 0.000 0.481 18 P HA 0.309 nan 4.420 nan 0.000 0.230 18 P C -0.957 176.339 177.300 -0.008 0.000 1.791 18 P CA 0.184 63.284 63.100 0.001 0.000 1.020 18 P CB -0.651 31.024 31.700 -0.043 0.000 1.977 19 I N 1.284 121.855 120.570 0.001 0.000 2.722 19 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 19 I C 0.217 176.163 176.117 -0.284 0.000 1.161 19 I CA -0.899 60.336 61.300 -0.108 0.000 1.032 19 I CB 3.065 40.963 38.000 -0.170 0.000 1.244 19 I HN -0.166 nan 8.210 nan 0.000 0.421 20 R N 4.379 124.715 120.500 -0.273 0.000 2.412 20 R HA 0.385 4.725 4.340 -0.000 0.000 0.304 20 R C -1.292 174.788 176.300 -0.367 0.000 1.066 20 R CA -0.364 55.548 56.100 -0.312 0.000 0.923 20 R CB 1.521 31.741 30.300 -0.133 0.000 1.156 20 R HN 0.678 nan 8.270 nan 0.000 0.513 21 N N 0.785 119.128 118.700 -0.596 0.000 2.354 21 N HA 0.205 4.945 4.740 -0.000 0.000 0.287 21 N C -0.321 174.994 175.510 -0.324 0.000 1.016 21 N CA 0.164 52.974 53.050 -0.399 0.000 0.871 21 N CB 1.556 39.776 38.487 -0.445 0.000 1.299 21 N HN 0.588 nan 8.380 nan 0.000 0.482 22 A N 3.533 126.164 122.820 -0.316 0.000 2.745 22 A HA -0.257 4.063 4.320 -0.000 0.000 0.296 22 A C 0.021 177.477 177.584 -0.213 0.000 1.500 22 A CA 1.310 53.164 52.037 -0.305 0.000 0.766 22 A CB -2.607 16.358 19.000 -0.059 0.000 1.030 22 A HN 1.050 nan 8.150 nan 0.000 0.489 23 Y N -4.343 115.921 120.300 -0.061 0.000 4.668 23 Y HA -0.234 4.316 4.550 -0.000 0.000 0.234 23 Y C 0.428 176.301 175.900 -0.046 0.000 1.056 23 Y CA 0.642 58.713 58.100 -0.048 0.000 2.025 23 Y CB -1.674 36.774 38.460 -0.020 0.000 1.613 23 Y HN 0.549 nan 8.280 nan 0.000 0.653 24 I N 1.459 121.993 120.570 -0.059 0.000 2.328 24 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 24 I C 0.275 176.297 176.117 -0.159 0.000 1.012 24 I CA -0.948 60.335 61.300 -0.028 0.000 1.195 24 I CB 1.157 39.181 38.000 0.040 0.000 1.350 24 I HN 0.036 nan 8.210 nan 0.000 0.464 25 D N 6.474 126.879 120.400 0.008 0.000 2.374 25 D HA 0.101 4.741 4.640 -0.000 0.000 0.240 25 D C 0.975 177.379 176.300 0.173 0.000 1.229 25 D CA -0.001 54.010 54.000 0.019 0.000 0.895 25 D CB 0.265 41.101 40.800 0.060 0.000 1.046 25 D HN 0.383 nan 8.370 nan 0.000 0.498 26 F N 1.152 121.085 119.950 -0.028 0.000 2.641 26 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 26 F C 2.414 178.207 175.800 -0.012 0.000 1.146 26 F CA 0.548 58.523 58.000 -0.041 0.000 1.464 26 F CB 0.133 39.103 39.000 -0.049 0.000 1.101 26 F HN 0.383 nan 8.300 nan 0.000 0.585 27 T N -2.503 112.158 114.554 0.178 0.000 3.072 27 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 27 T C 1.317 176.076 174.700 0.098 0.000 1.127 27 T CA 0.687 62.852 62.100 0.107 0.000 1.107 27 T CB -0.214 68.694 68.868 0.066 0.000 0.910 27 T HN 0.269 nan 8.240 nan 0.000 0.513 28 K N -0.420 120.062 120.400 0.135 0.000 2.358 28 K HA 0.346 4.666 4.320 -0.000 0.000 0.197 28 K C 0.226 176.949 176.600 0.204 0.000 1.025 28 K CA -0.447 55.934 56.287 0.157 0.000 1.104 28 K CB 0.109 32.722 32.500 0.187 0.000 0.855 28 K HN 0.258 nan 8.250 nan 0.000 0.531 29 M N 2.124 121.776 119.600 0.086 0.000 2.245 29 M HA -0.010 4.470 4.480 -0.000 0.000 0.344 29 M C 0.198 176.459 176.300 -0.065 0.000 1.170 29 M CA 0.571 55.808 55.300 -0.104 0.000 1.135 29 M CB 0.503 32.919 32.600 -0.308 0.000 1.574 29 M HN 0.189 nan 8.290 nan 0.000 0.452 30 T N 0.292 114.804 114.554 -0.069 0.000 2.865 30 T HA 0.833 5.183 4.350 -0.000 0.000 0.294 30 T C -0.561 174.038 174.700 -0.169 0.000 1.119 30 T CA -0.875 61.181 62.100 -0.074 0.000 1.007 30 T CB 1.813 70.700 68.868 0.030 0.000 1.225 30 T HN 0.694 nan 8.240 nan 0.000 0.515 31 T N -0.017 114.411 114.554 -0.210 0.000 2.923 31 T HA 0.588 4.938 4.350 -0.000 0.000 0.311 31 T C -1.223 173.360 174.700 -0.194 0.000 1.183 31 T CA -0.547 61.406 62.100 -0.246 0.000 1.020 31 T CB 1.645 70.258 68.868 -0.424 0.000 1.165 31 T HN 0.739 nan 8.240 nan 0.000 0.482 32 S N 2.928 118.561 115.700 -0.111 0.000 2.457 32 S HA 0.566 5.036 4.470 -0.000 0.000 0.289 32 S C -0.604 173.991 174.600 -0.008 0.000 1.163 32 S CA -0.592 57.576 58.200 -0.053 0.000 1.078 32 S CB 0.755 63.944 63.200 -0.017 0.000 0.987 32 S HN 0.608 nan 8.310 nan 0.000 0.482 33 L N 5.796 127.021 121.223 0.003 0.000 2.264 33 L HA 0.603 4.943 4.340 -0.000 0.000 0.289 33 L C -0.765 176.171 176.870 0.110 0.000 1.044 33 L CA -0.091 54.802 54.840 0.087 0.000 0.807 33 L CB 0.921 43.022 42.059 0.070 0.000 1.192 33 L HN 0.421 nan 8.230 nan 0.000 0.425 34 V N 4.183 124.189 119.914 0.154 0.000 2.815 34 V HA 0.900 5.020 4.120 -0.000 0.000 0.314 34 V C -0.222 175.990 176.094 0.197 0.000 1.064 34 V CA -0.477 61.905 62.300 0.138 0.000 0.952 34 V CB 1.755 33.637 31.823 0.098 0.000 1.020 34 V HN 0.927 nan 8.190 nan 0.000 0.439 35 A N 3.244 126.146 122.820 0.138 0.000 2.353 35 A HA 0.753 5.073 4.320 -0.000 0.000 0.299 35 A C -1.072 176.510 177.584 -0.004 0.000 1.089 35 A CA -0.446 51.636 52.037 0.075 0.000 0.736 35 A CB 1.595 20.681 19.000 0.143 0.000 1.195 35 A HN 0.616 nan 8.150 nan 0.000 0.447 36 V N 4.039 123.914 119.914 -0.066 0.000 2.320 36 V HA 0.203 4.323 4.120 -0.000 0.000 0.265 36 V C 0.031 176.081 176.094 -0.074 0.000 1.048 36 V CA -0.310 61.965 62.300 -0.042 0.000 0.865 36 V CB 0.985 32.794 31.823 -0.023 0.000 1.043 36 V HN 0.623 nan 8.190 nan 0.000 0.474 37 V N 5.500 125.390 119.914 -0.041 0.000 2.432 37 V HA 0.391 4.511 4.120 -0.000 0.000 0.271 37 V C 0.777 176.858 176.094 -0.021 0.000 1.046 37 V CA -0.072 62.208 62.300 -0.033 0.000 0.945 37 V CB 1.393 33.211 31.823 -0.007 0.000 0.992 37 V HN 0.974 nan 8.190 nan 0.000 0.471 38 T N 0.226 114.767 114.554 -0.022 0.000 2.949 38 T HA 0.403 4.753 4.350 -0.000 0.000 0.287 38 T C 0.385 175.083 174.700 -0.004 0.000 1.034 38 T CA -0.410 61.682 62.100 -0.013 0.000 1.018 38 T CB 1.757 70.615 68.868 -0.017 0.000 1.135 38 T HN 0.677 nan 8.240 nan 0.000 0.532 39 D N -0.161 120.238 120.400 -0.002 0.000 2.342 39 D HA 0.115 4.755 4.640 -0.000 0.000 0.221 39 D C 0.159 176.462 176.300 0.004 0.000 1.101 39 D CA -0.318 53.684 54.000 0.003 0.000 0.837 39 D CB -0.457 40.344 40.800 0.002 0.000 0.938 39 D HN 0.318 nan 8.370 nan 0.000 0.508 40 V N 0.981 120.896 119.914 0.003 0.000 2.461 40 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 40 V C 0.027 176.128 176.094 0.012 0.000 1.047 40 V CA -0.781 61.522 62.300 0.005 0.000 0.955 40 V CB 1.656 33.480 31.823 0.001 0.000 0.988 40 V HN 0.127 nan 8.190 nan 0.000 0.471 41 V N 7.560 127.482 119.914 0.014 0.000 2.524 41 V HA 0.588 4.708 4.120 -0.000 0.000 0.297 41 V C -0.461 175.645 176.094 0.019 0.000 1.035 41 V CA -0.569 61.743 62.300 0.020 0.000 0.867 41 V CB 1.620 33.456 31.823 0.021 0.000 1.004 41 V HN 0.928 nan 8.190 nan 0.000 0.426 42 R N 4.736 125.250 120.500 0.023 0.000 2.393 42 R HA 0.620 4.960 4.340 -0.000 0.000 0.315 42 R C -0.185 176.130 176.300 0.025 0.000 0.952 42 R CA -0.540 55.573 56.100 0.021 0.000 0.842 42 R CB 1.426 31.737 30.300 0.019 0.000 1.163 42 R HN 0.830 nan 8.270 nan 0.000 0.450 43 E N 1.139 121.352 120.200 0.022 0.000 3.181 43 E HA -0.206 4.144 4.350 -0.000 0.000 0.293 43 E C 0.775 177.391 176.600 0.027 0.000 0.936 43 E CA 1.300 57.714 56.400 0.023 0.000 0.975 43 E CB -1.377 28.338 29.700 0.025 0.000 1.496 43 E HN 1.172 nan 8.360 nan 0.000 0.429 44 G N -0.387 108.429 108.800 0.027 0.000 2.199 44 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.254 44 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.254 44 G C 0.270 175.193 174.900 0.038 0.000 0.982 44 G CA 0.510 45.628 45.100 0.029 0.000 0.632 44 G HN 0.364 nan 8.290 nan 0.000 0.529 45 K N 1.046 121.472 120.400 0.044 0.000 2.293 45 K HA 0.561 4.881 4.320 -0.000 0.000 0.267 45 K C 0.930 177.563 176.600 0.055 0.000 1.010 45 K CA -0.956 55.366 56.287 0.059 0.000 0.875 45 K CB 0.528 33.070 32.500 0.070 0.000 1.106 45 K HN 0.533 nan 8.250 nan 0.000 0.450 46 R N 1.850 122.384 120.500 0.057 0.000 2.582 46 R HA 0.263 4.603 4.340 -0.000 0.000 0.271 46 R C -0.525 175.806 176.300 0.052 0.000 1.078 46 R CA -0.844 55.283 56.100 0.045 0.000 1.127 46 R CB 1.122 31.444 30.300 0.036 0.000 1.038 46 R HN 0.269 nan 8.270 nan 0.000 0.500 47 V N 3.601 123.533 119.914 0.031 0.000 2.461 47 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 47 V C -0.813 175.270 176.094 -0.018 0.000 1.047 47 V CA -0.339 61.974 62.300 0.022 0.000 0.955 47 V CB 1.125 32.957 31.823 0.014 0.000 0.988 47 V HN 0.614 nan 8.190 nan 0.000 0.471 48 V N 6.516 126.395 119.914 -0.060 0.000 2.531 48 V HA 0.691 4.811 4.120 -0.000 0.000 0.301 48 V C 0.660 176.500 176.094 -0.424 0.000 1.034 48 V CA -0.095 62.065 62.300 -0.232 0.000 0.865 48 V CB 1.513 33.174 31.823 -0.271 0.000 0.995 48 V HN 1.039 nan 8.190 nan 0.000 0.424 49 G N 2.808 111.406 108.800 -0.336 0.000 2.400 49 G HA2 0.608 4.568 3.960 -0.000 0.000 0.301 49 G HA3 0.608 4.568 3.960 -0.000 0.000 0.301 49 G C -1.512 173.184 174.900 -0.340 0.000 1.154 49 G CA -0.137 44.837 45.100 -0.209 0.000 0.852 49 G HN 0.478 nan 8.290 nan 0.000 0.511 50 Y N -0.457 120.015 120.300 0.287 0.000 2.536 50 Y HA 0.739 5.289 4.550 0.000 0.000 0.347 50 Y C 0.650 176.716 175.900 0.276 0.000 1.000 50 Y CA -0.506 57.745 58.100 0.253 0.000 1.051 50 Y CB 2.836 41.434 38.460 0.230 0.000 1.259 50 Y HN 0.887 nan 8.280 nan 0.000 0.468 51 G N 1.024 110.011 108.800 0.311 0.000 2.646 51 G HA2 0.665 4.625 3.960 -0.000 0.000 0.291 51 G HA3 0.665 4.625 3.960 -0.000 0.000 0.291 51 G C -2.076 172.893 174.900 0.114 0.000 1.445 51 G CA -0.858 44.307 45.100 0.109 0.000 0.814 51 G HN 0.611 nan 8.290 nan 0.000 0.495 52 F N -0.845 119.096 119.950 -0.015 0.000 2.719 52 F HA 0.635 5.162 4.527 0.000 0.000 0.309 52 F C -0.626 175.084 175.800 -0.149 0.000 1.138 52 F CA -1.673 56.267 58.000 -0.099 0.000 0.943 52 F CB 1.097 40.018 39.000 -0.131 0.000 1.304 52 F HN 0.622 nan 8.300 nan 0.000 0.445 53 N N 0.754 119.496 118.700 0.070 0.000 2.476 53 N HA 0.433 5.173 4.740 -0.000 0.000 0.275 53 N C -0.742 174.779 175.510 0.019 0.000 1.190 53 N CA -0.482 52.540 53.050 -0.046 0.000 0.977 53 N CB 1.648 40.081 38.487 -0.090 0.000 1.200 53 N HN 0.681 nan 8.380 nan 0.000 0.515 54 S N 0.164 115.854 115.700 -0.016 0.000 2.624 54 S HA 0.048 4.518 4.470 -0.000 0.000 0.263 54 S C 0.497 174.973 174.600 -0.207 0.000 1.287 54 S CA -0.839 57.370 58.200 0.016 0.000 0.990 54 S CB 0.283 63.616 63.200 0.222 0.000 0.950 54 S HN 0.695 nan 8.310 nan 0.000 0.561 55 N N 0.036 118.442 118.700 -0.489 0.000 2.479 55 N HA 0.223 4.963 4.740 -0.000 0.000 0.257 55 N C 0.971 176.166 175.510 -0.524 0.000 1.232 55 N CA 1.096 53.642 53.050 -0.841 0.000 0.920 55 N CB 0.672 38.005 38.487 -1.923 0.000 1.105 55 N HN 0.876 nan 8.380 nan 0.000 0.444 56 G N 3.050 111.493 108.800 -0.594 0.000 2.339 56 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.209 56 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.209 56 G C 0.785 175.462 174.900 -0.372 0.000 1.015 56 G CA -0.258 44.606 45.100 -0.392 0.000 0.635 56 G HN 0.598 nan 8.290 nan 0.000 0.499 57 R N -0.059 120.239 120.500 -0.336 0.000 2.437 57 R HA 0.495 4.835 4.340 -0.000 0.000 0.257 57 R C 0.228 176.472 176.300 -0.092 0.000 0.927 57 R CA -0.327 55.645 56.100 -0.213 0.000 1.078 57 R CB -0.474 29.703 30.300 -0.204 0.000 1.161 57 R HN 0.770 nan 8.270 nan 0.000 0.529 58 Y N -0.882 119.338 120.300 -0.133 0.000 2.510 58 Y HA -0.201 4.349 4.550 -0.000 0.000 0.021 58 Y C 1.178 177.005 175.900 -0.123 0.000 1.705 58 Y CA 0.489 58.517 58.100 -0.121 0.000 1.417 58 Y CB -1.236 37.174 38.460 -0.085 0.000 2.062 58 Y HN 0.231 nan 8.280 nan 0.000 0.254 59 G N 0.789 109.632 108.800 0.071 0.000 2.634 59 G HA2 0.436 4.396 3.960 -0.000 0.000 0.255 59 G HA3 0.436 4.396 3.960 -0.000 0.000 0.255 59 G C -0.186 174.721 174.900 0.012 0.000 1.205 59 G CA -0.527 44.573 45.100 -0.001 0.000 0.884 59 G HN 0.459 nan 8.290 nan 0.000 0.549 60 Q N 0.600 120.399 119.800 -0.003 0.000 2.227 60 Q HA 0.184 4.524 4.340 -0.000 0.000 0.332 60 Q C 1.622 177.634 176.000 0.021 0.000 0.878 60 Q CA 0.066 55.873 55.803 0.008 0.000 1.120 60 Q CB 0.752 29.493 28.738 0.005 0.000 1.315 60 Q HN 0.717 nan 8.270 nan 0.000 0.414 61 G N 1.010 109.815 108.800 0.009 0.000 2.529 61 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 61 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 61 G C 1.248 176.156 174.900 0.014 0.000 1.177 61 G CA 1.222 46.329 45.100 0.011 0.000 0.773 61 G HN 0.513 nan 8.290 nan 0.000 0.573 62 G N 0.702 109.503 108.800 0.002 0.000 2.491 62 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 62 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 62 G C 1.841 176.740 174.900 -0.001 0.000 1.180 62 G CA 0.888 45.984 45.100 -0.007 0.000 0.774 62 G HN 0.419 nan 8.290 nan 0.000 0.562 63 L N -0.004 121.236 121.223 0.028 0.000 2.017 63 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 63 L C 2.943 179.889 176.870 0.128 0.000 1.073 63 L CA 0.769 55.648 54.840 0.064 0.000 0.745 63 L CB -0.320 41.846 42.059 0.177 0.000 0.894 63 L HN 0.233 nan 8.230 nan 0.000 0.432 64 I N -0.662 120.007 120.570 0.164 0.000 2.151 64 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 64 I C 2.776 178.953 176.117 0.101 0.000 1.080 64 I CA 1.499 62.909 61.300 0.183 0.000 1.339 64 I CB -0.257 37.804 38.000 0.102 0.000 1.039 64 I HN 0.218 nan 8.210 nan 0.000 0.409 65 R N 0.346 120.869 120.500 0.040 0.000 2.055 65 R HA -0.101 4.239 4.340 -0.000 0.000 0.226 65 R C 2.252 178.532 176.300 -0.032 0.000 1.135 65 R CA 1.309 57.413 56.100 0.007 0.000 0.959 65 R CB -0.195 30.106 30.300 0.001 0.000 0.854 65 R HN 0.358 nan 8.270 nan 0.000 0.431 66 E N -0.439 119.726 120.200 -0.058 0.000 2.150 66 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 66 E C 1.953 178.450 176.600 -0.171 0.000 0.985 66 E CA 1.033 57.376 56.400 -0.096 0.000 0.814 66 E CB 0.149 29.796 29.700 -0.089 0.000 0.752 66 E HN 0.073 nan 8.360 nan 0.000 0.466 67 R N -0.811 119.519 120.500 -0.284 0.000 2.098 67 R HA 0.105 4.445 4.340 -0.000 0.000 0.203 67 R C 1.578 177.532 176.300 -0.575 0.000 1.166 67 R CA 0.571 56.340 56.100 -0.552 0.000 1.090 67 R CB -0.077 29.639 30.300 -0.973 0.000 0.992 67 R HN 0.012 nan 8.270 nan 0.000 0.477 68 F N 0.375 120.301 119.950 -0.040 0.000 2.147 68 F HA 0.299 4.826 4.527 -0.000 0.000 0.291 68 F C 2.295 178.072 175.800 -0.038 0.000 1.093 68 F CA 0.855 58.826 58.000 -0.050 0.000 1.263 68 F CB -0.951 38.014 39.000 -0.059 0.000 1.036 68 F HN 0.145 nan 8.300 nan 0.000 0.481 69 A N 0.556 123.456 122.820 0.134 0.000 1.908 69 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 69 A C 2.397 179.998 177.584 0.029 0.000 1.181 69 A CA 2.421 54.501 52.037 0.072 0.000 0.627 69 A CB -1.337 17.696 19.000 0.055 0.000 0.818 69 A HN 0.433 nan 8.150 nan 0.000 0.445 70 S N 0.054 115.752 115.700 -0.003 0.000 2.370 70 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 70 S C 2.001 176.592 174.600 -0.016 0.000 1.033 70 S CA 1.394 59.582 58.200 -0.020 0.000 1.011 70 S CB -0.500 62.672 63.200 -0.047 0.000 0.852 70 S HN 0.619 nan 8.310 nan 0.000 0.457 71 R N 0.838 121.327 120.500 -0.018 0.000 2.081 71 R HA 0.122 4.462 4.340 -0.000 0.000 0.235 71 R C 2.399 178.705 176.300 0.010 0.000 1.131 71 R CA 1.718 57.813 56.100 -0.007 0.000 0.960 71 R CB -0.626 29.673 30.300 -0.002 0.000 0.856 71 R HN 0.464 nan 8.270 nan 0.000 0.436 72 I N 0.771 121.356 120.570 0.025 0.000 2.142 72 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 72 I C 2.102 178.226 176.117 0.013 0.000 1.078 72 I CA 1.442 62.756 61.300 0.024 0.000 1.343 72 I CB -0.272 37.748 38.000 0.033 0.000 1.046 72 I HN 0.168 nan 8.210 nan 0.000 0.405 73 L N 0.026 121.256 121.223 0.010 0.000 2.201 73 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 73 L C 2.054 178.924 176.870 0.001 0.000 1.105 73 L CA 1.179 56.022 54.840 0.005 0.000 0.775 73 L CB -0.464 41.598 42.059 0.004 0.000 0.913 73 L HN 0.252 nan 8.230 nan 0.000 0.440 74 E N 0.139 120.339 120.200 -0.001 0.000 2.478 74 E HA 0.117 4.467 4.350 -0.000 0.000 0.194 74 E C 0.787 177.386 176.600 -0.002 0.000 1.045 74 E CA -0.085 56.312 56.400 -0.004 0.000 0.868 74 E CB 0.275 29.970 29.700 -0.010 0.000 0.885 74 E HN 0.408 nan 8.360 nan 0.000 0.505 75 A N 1.460 124.281 122.820 0.002 0.000 2.351 75 A HA 0.055 4.375 4.320 -0.000 0.000 0.257 75 A C -0.090 177.496 177.584 0.003 0.000 1.087 75 A CA -0.509 51.530 52.037 0.004 0.000 0.798 75 A CB 0.454 19.459 19.000 0.009 0.000 1.033 75 A HN 0.002 nan 8.150 nan 0.000 0.488 76 D N 2.495 122.897 120.400 0.003 0.000 2.382 76 D HA 0.115 4.755 4.640 -0.000 0.000 0.259 76 D C -1.112 175.188 176.300 0.001 0.000 1.224 76 D CA -1.695 52.306 54.000 0.002 0.000 0.894 76 D CB 0.892 41.694 40.800 0.002 0.000 1.127 76 D HN 0.222 nan 8.370 nan 0.000 0.487 77 P HA -0.198 nan 4.420 nan 0.000 0.220 77 P C 0.690 177.988 177.300 -0.004 0.000 1.144 77 P CA 1.217 64.315 63.100 -0.003 0.000 0.800 77 P CB 0.355 32.053 31.700 -0.003 0.000 0.772 78 K N -0.175 120.224 120.400 -0.002 0.000 2.228 78 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 78 K C 1.786 178.384 176.600 -0.002 0.000 1.051 78 K CA 0.894 57.179 56.287 -0.003 0.000 0.960 78 K CB -0.091 32.408 32.500 -0.002 0.000 0.743 78 K HN -0.016 nan 8.250 nan 0.000 0.458 79 K N 0.748 121.148 120.400 0.001 0.000 2.487 79 K HA 0.101 4.421 4.320 -0.000 0.000 0.192 79 K C 0.843 177.445 176.600 0.003 0.000 1.027 79 K CA 0.479 56.768 56.287 0.004 0.000 1.054 79 K CB 0.266 32.770 32.500 0.008 0.000 0.824 79 K HN 0.082 nan 8.250 nan 0.000 0.510 80 L N -0.011 121.210 121.223 -0.003 0.000 2.906 80 L HA 0.286 4.626 4.340 -0.000 0.000 0.255 80 L C -0.198 176.659 176.870 -0.022 0.000 1.166 80 L CA -0.204 54.631 54.840 -0.008 0.000 0.977 80 L CB 0.155 42.209 42.059 -0.008 0.000 1.313 80 L HN -0.004 nan 8.230 nan 0.000 0.549 81 L N 0.571 121.783 121.223 -0.019 0.000 2.399 81 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 81 L C 0.298 177.152 176.870 -0.027 0.000 1.089 81 L CA -0.802 54.023 54.840 -0.025 0.000 0.802 81 L CB 0.797 42.846 42.059 -0.018 0.000 1.180 81 L HN 0.188 nan 8.230 nan 0.000 0.454 82 N N 0.322 119.002 118.700 -0.033 0.000 2.294 82 N HA -0.007 4.733 4.740 -0.000 0.000 0.248 82 N C 0.533 176.032 175.510 -0.018 0.000 1.300 82 N CA -0.389 52.644 53.050 -0.030 0.000 0.925 82 N CB 0.300 38.766 38.487 -0.035 0.000 1.188 82 N HN 0.439 nan 8.380 nan 0.000 0.512 83 E N -0.335 119.856 120.200 -0.014 0.000 2.097 83 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 83 E C 1.737 178.332 176.600 -0.008 0.000 1.000 83 E CA 1.949 58.344 56.400 -0.009 0.000 0.804 83 E CB -0.889 28.806 29.700 -0.007 0.000 0.740 83 E HN 0.745 nan 8.360 nan 0.000 0.454 84 A N -0.092 122.723 122.820 -0.009 0.000 1.969 84 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 84 A C 1.935 179.514 177.584 -0.008 0.000 1.169 84 A CA 1.930 53.963 52.037 -0.007 0.000 0.635 84 A CB -0.419 18.577 19.000 -0.007 0.000 0.810 84 A HN 0.364 nan 8.150 nan 0.000 0.445 85 G N -0.294 108.500 108.800 -0.011 0.000 2.141 85 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 85 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 85 G C 0.189 175.082 174.900 -0.011 0.000 0.982 85 G CA 0.787 45.880 45.100 -0.011 0.000 0.662 85 G HN 0.875 nan 8.290 nan 0.000 0.527 86 D N -0.664 119.728 120.400 -0.012 0.000 2.462 86 D HA 0.286 4.926 4.640 -0.000 0.000 0.221 86 D C 0.380 176.670 176.300 -0.016 0.000 1.173 86 D CA -0.177 53.816 54.000 -0.012 0.000 0.831 86 D CB 0.270 41.065 40.800 -0.008 0.000 1.001 86 D HN 0.266 nan 8.370 nan 0.000 0.499 87 N N -0.145 118.541 118.700 -0.024 0.000 3.322 87 N HA 0.231 4.971 4.740 -0.000 0.000 0.233 87 N C -1.418 174.063 175.510 -0.049 0.000 1.399 87 N CA -0.512 52.517 53.050 -0.034 0.000 0.894 87 N CB 1.276 39.742 38.487 -0.035 0.000 1.440 87 N HN -0.087 nan 8.380 nan 0.000 0.503 88 L N 0.629 121.813 121.223 -0.066 0.000 2.436 88 L HA 0.278 4.618 4.340 -0.000 0.000 0.265 88 L C 0.406 177.202 176.870 -0.123 0.000 1.168 88 L CA -0.232 54.558 54.840 -0.084 0.000 0.815 88 L CB 0.386 42.389 42.059 -0.095 0.000 1.109 88 L HN 0.481 nan 8.230 nan 0.000 0.462 89 D N 3.386 123.717 120.400 -0.116 0.000 2.454 89 D HA 0.174 4.814 4.640 -0.000 0.000 0.225 89 D C -1.596 174.589 176.300 -0.192 0.000 1.081 89 D CA -2.150 51.766 54.000 -0.140 0.000 0.864 89 D CB 1.543 42.299 40.800 -0.072 0.000 1.040 89 D HN 0.188 nan 8.370 nan 0.000 0.517 90 P HA -0.171 nan 4.420 nan 0.000 0.217 90 P C 0.645 177.860 177.300 -0.143 0.000 1.148 90 P CA 0.982 63.790 63.100 -0.487 0.000 0.834 90 P CB 0.614 31.467 31.700 -1.412 0.000 0.783 91 D N -0.389 119.967 120.400 -0.074 0.000 2.234 91 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 91 D C 1.935 178.311 176.300 0.127 0.000 0.962 91 D CA 0.810 54.850 54.000 0.068 0.000 0.855 91 D CB 0.021 40.839 40.800 0.029 0.000 0.951 91 D HN 0.273 nan 8.370 nan 0.000 0.500 92 K N 0.592 121.027 120.400 0.057 0.000 2.167 92 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 92 K C 2.198 178.849 176.600 0.085 0.000 1.052 92 K CA 0.277 56.603 56.287 0.066 0.000 0.956 92 K CB 0.015 32.527 32.500 0.020 0.000 0.735 92 K HN 0.050 nan 8.250 nan 0.000 0.451 93 V N 0.114 120.069 119.914 0.068 0.000 2.358 93 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 93 V C 2.004 178.175 176.094 0.128 0.000 1.047 93 V CA 1.463 63.803 62.300 0.066 0.000 1.035 93 V CB -0.521 31.316 31.823 0.022 0.000 0.658 93 V HN 0.381 nan 8.190 nan 0.000 0.452 94 W N 0.970 122.280 121.300 0.016 0.000 2.354 94 W HA -0.215 4.445 4.660 -0.000 0.000 0.315 94 W C 2.533 179.088 176.519 0.060 0.000 1.206 94 W CA 2.395 59.773 57.345 0.054 0.000 1.290 94 W CB -0.344 29.163 29.460 0.079 0.000 1.152 94 W HN 0.186 nan 8.180 nan 0.000 0.489 95 A N 0.397 123.461 122.820 0.408 0.000 1.940 95 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 95 A C 2.028 179.665 177.584 0.087 0.000 1.176 95 A CA 2.553 54.752 52.037 0.268 0.000 0.631 95 A CB -1.544 17.596 19.000 0.232 0.000 0.814 95 A HN 0.402 nan 8.150 nan 0.000 0.446 96 A N 0.591 123.455 122.820 0.073 0.000 1.883 96 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 96 A C 2.285 179.879 177.584 0.017 0.000 1.186 96 A CA 2.141 54.201 52.037 0.038 0.000 0.624 96 A CB -0.692 18.331 19.000 0.037 0.000 0.822 96 A HN 0.879 nan 8.150 nan 0.000 0.444 97 M N -3.041 116.555 119.600 -0.007 0.000 2.619 97 M HA 0.218 4.698 4.480 -0.000 0.000 0.251 97 M C 1.024 177.366 176.300 0.070 0.000 1.106 97 M CA 1.072 56.402 55.300 0.051 0.000 1.086 97 M CB 0.025 32.665 32.600 0.066 0.000 1.465 97 M HN 0.127 nan 8.290 nan 0.000 0.506 98 M N 2.191 121.720 119.600 -0.118 0.000 2.383 98 M HA 0.381 4.861 4.480 -0.000 0.000 0.247 98 M C 0.505 176.796 176.300 -0.015 0.000 1.117 98 M CA -0.358 54.858 55.300 -0.140 0.000 0.995 98 M CB -0.615 31.682 32.600 -0.505 0.000 1.480 98 M HN 0.416 nan 8.290 nan 0.000 0.485 99 I N -0.543 120.032 120.570 0.008 0.000 2.754 99 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 99 I C 0.248 176.371 176.117 0.009 0.000 1.166 99 I CA -0.081 61.229 61.300 0.016 0.000 1.417 99 I CB 0.220 38.227 38.000 0.012 0.000 1.382 99 I HN 0.285 nan 8.210 nan 0.000 0.588 100 N N 1.912 120.618 118.700 0.011 0.000 2.747 100 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 100 N C -0.802 174.712 175.510 0.006 0.000 1.107 100 N CA 0.947 53.997 53.050 0.001 0.000 0.707 100 N CB -1.032 37.443 38.487 -0.019 0.000 1.054 100 N HN 0.705 nan 8.380 nan 0.000 0.555 101 E N 0.856 121.076 120.200 0.033 0.000 2.145 101 E HA 0.293 4.643 4.350 -0.000 0.000 0.270 101 E C 0.351 176.982 176.600 0.051 0.000 0.906 101 E CA -0.391 56.044 56.400 0.059 0.000 0.761 101 E CB 1.490 31.259 29.700 0.116 0.000 1.116 101 E HN 0.136 nan 8.360 nan 0.000 0.408 102 K N 3.038 123.461 120.400 0.038 0.000 2.219 102 K HA 0.254 4.574 4.320 -0.000 0.000 0.258 102 K C -1.840 174.776 176.600 0.027 0.000 1.008 102 K CA -1.265 55.039 56.287 0.028 0.000 0.928 102 K CB 0.177 32.684 32.500 0.012 0.000 0.983 102 K HN 0.311 nan 8.250 nan 0.000 0.484 103 P HA 0.087 nan 4.420 nan 0.000 0.272 103 P C 0.163 177.423 177.300 -0.066 0.000 1.240 103 P CA -0.025 63.092 63.100 0.028 0.000 0.791 103 P CB 0.519 32.252 31.700 0.054 0.000 0.978 104 G N -0.320 108.371 108.800 -0.182 0.000 2.828 104 G HA2 0.222 4.182 3.960 -0.000 0.000 0.463 104 G HA3 0.222 4.182 3.960 -0.000 0.000 0.463 104 G C 0.371 174.951 174.900 -0.534 0.000 1.394 104 G CA 0.302 45.194 45.100 -0.347 0.000 0.862 104 G HN 1.249 nan 8.290 nan 0.000 0.540 105 G N -1.183 107.421 108.800 -0.328 0.000 2.333 105 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.296 105 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.296 105 G C 0.199 175.017 174.900 -0.137 0.000 1.059 105 G CA 0.923 45.925 45.100 -0.163 0.000 1.050 105 G HN 1.659 nan 8.290 nan 0.000 0.508 106 H N 0.278 119.468 119.070 0.199 0.000 3.014 106 H HA 0.531 5.087 4.556 -0.000 0.000 0.266 106 H C 0.895 176.358 175.328 0.224 0.000 1.455 106 H CA 0.716 56.936 56.048 0.288 0.000 1.402 106 H CB 0.552 30.533 29.762 0.365 0.000 1.626 106 H HN 0.894 nan 8.280 nan 0.000 0.520 107 G N 1.103 109.991 108.800 0.146 0.000 2.655 107 G HA2 0.279 4.239 3.960 -0.000 0.000 0.296 107 G HA3 0.279 4.239 3.960 -0.000 0.000 0.296 107 G C -0.190 174.653 174.900 -0.096 0.000 1.485 107 G CA -0.674 44.414 45.100 -0.020 0.000 0.869 107 G HN 0.232 nan 8.290 nan 0.000 0.540 108 E N -0.406 119.673 120.200 -0.202 0.000 4.429 108 E HA -0.385 3.965 4.350 -0.000 0.000 0.185 108 E C 2.144 178.663 176.600 -0.135 0.000 1.272 108 E CA 2.343 58.662 56.400 -0.135 0.000 2.340 108 E CB -1.000 28.674 29.700 -0.043 0.000 1.837 108 E HN 0.935 nan 8.360 nan 0.000 0.389 109 R N 1.825 122.285 120.500 -0.065 0.000 2.148 109 R HA 0.023 4.363 4.340 -0.000 0.000 0.227 109 R C 2.229 178.295 176.300 -0.389 0.000 1.103 109 R CA 2.161 58.240 56.100 -0.034 0.000 0.983 109 R CB -0.560 29.877 30.300 0.229 0.000 0.874 109 R HN 0.366 nan 8.270 nan 0.000 0.451 110 S N 0.695 116.030 115.700 -0.608 0.000 2.423 110 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 110 S C 1.997 176.215 174.600 -0.637 0.000 1.014 110 S CA 0.965 58.439 58.200 -1.210 0.000 0.965 110 S CB -0.241 62.335 63.200 -1.041 0.000 0.785 110 S HN 0.172 nan 8.310 nan 0.000 0.495 111 V N 2.131 121.778 119.914 -0.445 0.000 2.488 111 V HA 0.046 4.166 4.120 -0.000 0.000 0.246 111 V C 3.095 179.057 176.094 -0.219 0.000 1.046 111 V CA 1.321 63.441 62.300 -0.301 0.000 1.053 111 V CB -1.402 30.262 31.823 -0.266 0.000 0.679 111 V HN 0.633 nan 8.190 nan 0.000 0.458 112 A N 0.101 122.791 122.820 -0.217 0.000 1.877 112 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 112 A C 2.391 179.824 177.584 -0.252 0.000 1.186 112 A CA 2.062 54.005 52.037 -0.157 0.000 0.620 112 A CB -0.702 18.280 19.000 -0.031 0.000 0.822 112 A HN 0.307 nan 8.150 nan 0.000 0.443 113 V N 0.010 119.649 119.914 -0.460 0.000 2.358 113 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 113 V C 2.835 178.873 176.094 -0.094 0.000 1.047 113 V CA 1.879 63.938 62.300 -0.401 0.000 1.035 113 V CB -1.479 30.088 31.823 -0.426 0.000 0.658 113 V HN 0.620 nan 8.190 nan 0.000 0.452 114 G N 0.177 108.926 108.800 -0.085 0.000 2.469 114 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 114 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 114 G C 1.809 176.710 174.900 0.001 0.000 1.150 114 G CA 1.901 47.011 45.100 0.018 0.000 0.763 114 G HN 0.576 nan 8.290 nan 0.000 0.561 115 T N -0.954 113.570 114.554 -0.050 0.000 2.942 115 T HA 0.117 4.467 4.350 -0.000 0.000 0.265 115 T C 2.410 177.124 174.700 0.023 0.000 1.062 115 T CA 0.839 62.915 62.100 -0.039 0.000 1.139 115 T CB -0.196 68.647 68.868 -0.042 0.000 0.883 115 T HN 0.257 nan 8.240 nan 0.000 0.468 116 I N 2.043 122.627 120.570 0.024 0.000 2.252 116 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 116 I C 2.773 178.957 176.117 0.113 0.000 1.102 116 I CA 1.740 63.074 61.300 0.056 0.000 1.385 116 I CB -0.475 37.542 38.000 0.027 0.000 1.064 116 I HN 0.363 nan 8.210 nan 0.000 0.414 117 D N 1.223 121.720 120.400 0.162 0.000 2.149 117 D HA -0.276 4.364 4.640 -0.000 0.000 0.198 117 D C 2.243 178.762 176.300 0.364 0.000 0.990 117 D CA 1.533 55.722 54.000 0.317 0.000 0.839 117 D CB 0.003 41.064 40.800 0.435 0.000 0.948 117 D HN 0.315 nan 8.370 nan 0.000 0.460 118 M N 0.370 120.103 119.600 0.222 0.000 2.117 118 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 118 M C 2.211 178.654 176.300 0.239 0.000 1.065 118 M CA 1.953 57.367 55.300 0.191 0.000 1.114 118 M CB -0.048 32.576 32.600 0.039 0.000 1.361 118 M HN 0.074 nan 8.290 nan 0.000 0.408 119 A N -0.610 122.325 122.820 0.192 0.000 1.969 119 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 119 A C 2.006 179.668 177.584 0.130 0.000 1.169 119 A CA 1.515 53.656 52.037 0.173 0.000 0.635 119 A CB -0.928 18.143 19.000 0.118 0.000 0.810 119 A HN 0.424 nan 8.150 nan 0.000 0.445 120 V N -2.082 117.908 119.914 0.126 0.000 2.295 120 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 120 V C 2.251 178.362 176.094 0.028 0.000 1.049 120 V CA 1.867 64.189 62.300 0.037 0.000 1.024 120 V CB -1.060 30.755 31.823 -0.013 0.000 0.648 120 V HN 0.801 nan 8.190 nan 0.000 0.447 121 W N 0.356 121.694 121.300 0.063 0.000 2.374 121 W HA -0.144 4.516 4.660 -0.000 0.000 0.288 121 W C 2.335 178.876 176.519 0.037 0.000 1.218 121 W CA 1.556 58.931 57.345 0.050 0.000 1.245 121 W CB -0.438 29.053 29.460 0.052 0.000 1.126 121 W HN 0.320 nan 8.180 nan 0.000 0.545 122 D N -0.130 120.427 120.400 0.263 0.000 2.097 122 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 122 D C 2.194 178.560 176.300 0.111 0.000 0.989 122 D CA 2.079 56.184 54.000 0.175 0.000 0.827 122 D CB -0.451 40.481 40.800 0.219 0.000 0.966 122 D HN -0.002 nan 8.370 nan 0.000 0.456 123 A N -0.131 122.730 122.820 0.069 0.000 1.898 123 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 123 A C 2.576 180.165 177.584 0.009 0.000 1.181 123 A CA 1.513 53.560 52.037 0.017 0.000 0.620 123 A CB -0.859 18.131 19.000 -0.017 0.000 0.819 123 A HN 0.199 nan 8.150 nan 0.000 0.442 124 V N -0.058 119.850 119.914 -0.009 0.000 2.332 124 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 124 V C 3.043 179.148 176.094 0.018 0.000 1.055 124 V CA 2.081 64.359 62.300 -0.037 0.000 1.038 124 V CB -1.146 30.592 31.823 -0.141 0.000 0.651 124 V HN 0.620 nan 8.190 nan 0.000 0.450 125 A N -0.689 122.175 122.820 0.073 0.000 1.930 125 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 125 A C 2.286 179.891 177.584 0.034 0.000 1.175 125 A CA 1.771 53.850 52.037 0.070 0.000 0.627 125 A CB -0.373 18.686 19.000 0.098 0.000 0.815 125 A HN 0.541 nan 8.150 nan 0.000 0.443 126 K N -0.405 120.017 120.400 0.036 0.000 2.057 126 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 126 K C 1.744 178.354 176.600 0.015 0.000 1.050 126 K CA 1.444 57.748 56.287 0.027 0.000 0.935 126 K CB -0.323 32.200 32.500 0.038 0.000 0.715 126 K HN 0.509 nan 8.250 nan 0.000 0.439 127 I N 0.888 121.464 120.570 0.010 0.000 2.286 127 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 127 I C 2.249 178.367 176.117 0.001 0.000 1.115 127 I CA 1.066 62.367 61.300 0.002 0.000 1.392 127 I CB -0.247 37.748 38.000 -0.008 0.000 1.065 127 I HN 0.147 nan 8.210 nan 0.000 0.418 128 A N 0.323 123.145 122.820 0.002 0.000 2.167 128 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 128 A C 1.857 179.438 177.584 -0.004 0.000 1.151 128 A CA 0.839 52.876 52.037 0.001 0.000 0.735 128 A CB -0.748 18.256 19.000 0.007 0.000 0.802 128 A HN 0.574 nan 8.150 nan 0.000 0.467 129 G N -0.575 108.223 108.800 -0.002 0.000 2.221 129 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 129 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 129 G C -0.034 174.852 174.900 -0.024 0.000 1.041 129 G CA 0.824 45.919 45.100 -0.008 0.000 0.807 129 G HN 0.664 nan 8.290 nan 0.000 0.502 130 K N -0.555 119.825 120.400 -0.033 0.000 2.482 130 K HA 0.558 4.878 4.320 -0.000 0.000 0.257 130 K C -3.003 173.538 176.600 -0.099 0.000 0.969 130 K CA -2.413 53.829 56.287 -0.076 0.000 0.842 130 K CB 2.534 34.984 32.500 -0.084 0.000 1.359 130 K HN -0.092 nan 8.250 nan 0.000 0.441 131 P HA 0.006 nan 4.420 nan 0.000 0.271 131 P C 0.362 177.529 177.300 -0.221 0.000 1.216 131 P CA -0.361 62.612 63.100 -0.211 0.000 0.776 131 P CB 0.555 31.994 31.700 -0.435 0.000 0.881 132 L N 4.935 126.131 121.223 -0.045 0.000 2.013 132 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 132 L C 1.922 178.794 176.870 0.003 0.000 1.073 132 L CA 2.040 56.892 54.840 0.020 0.000 0.753 132 L CB -1.568 40.530 42.059 0.065 0.000 0.890 132 L HN 0.452 nan 8.230 nan 0.000 0.432 133 F N -0.808 119.128 119.950 -0.023 0.000 2.161 133 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 133 F C 2.326 178.122 175.800 -0.008 0.000 1.089 133 F CA 1.298 59.279 58.000 -0.032 0.000 1.282 133 F CB -0.941 38.040 39.000 -0.032 0.000 1.010 133 F HN -0.051 nan 8.300 nan 0.000 0.485 134 R N 0.433 120.516 120.500 -0.695 0.000 2.090 134 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 134 R C 2.199 178.409 176.300 -0.151 0.000 1.110 134 R CA 1.287 57.136 56.100 -0.419 0.000 0.973 134 R CB -0.697 29.269 30.300 -0.557 0.000 0.869 134 R HN 0.376 nan 8.270 nan 0.000 0.440 135 L N 1.152 122.307 121.223 -0.114 0.000 2.131 135 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 135 L C 1.841 178.759 176.870 0.080 0.000 1.092 135 L CA 1.567 56.412 54.840 0.009 0.000 0.759 135 L CB -0.226 41.867 42.059 0.058 0.000 0.903 135 L HN 0.115 nan 8.230 nan 0.000 0.435 136 L N -0.820 120.440 121.223 0.062 0.000 2.044 136 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 136 L C 2.697 179.616 176.870 0.082 0.000 1.075 136 L CA 1.035 55.917 54.840 0.070 0.000 0.747 136 L CB -0.917 41.109 42.059 -0.055 0.000 0.903 136 L HN 0.353 nan 8.230 nan 0.000 0.435 137 A N -0.003 122.848 122.820 0.053 0.000 1.908 137 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 137 A C 2.147 179.791 177.584 0.100 0.000 1.181 137 A CA 1.856 53.936 52.037 0.072 0.000 0.627 137 A CB -0.474 18.570 19.000 0.074 0.000 0.818 137 A HN 0.449 nan 8.150 nan 0.000 0.445 138 E N -0.645 119.601 120.200 0.078 0.000 2.031 138 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 138 E C 2.356 179.019 176.600 0.106 0.000 0.994 138 E CA 1.268 57.712 56.400 0.074 0.000 0.800 138 E CB -0.189 29.539 29.700 0.046 0.000 0.752 138 E HN 0.551 nan 8.360 nan 0.000 0.447 139 R N -0.142 120.447 120.500 0.150 0.000 2.105 139 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 139 R C 1.843 178.224 176.300 0.135 0.000 1.135 139 R CA 1.318 57.514 56.100 0.160 0.000 0.967 139 R CB -0.269 30.178 30.300 0.245 0.000 0.861 139 R HN 0.254 nan 8.270 nan 0.000 0.442 140 H N -1.074 118.028 119.070 0.053 0.000 2.539 140 H HA 0.189 4.745 4.556 0.000 0.000 0.267 140 H C 0.822 176.172 175.328 0.037 0.000 0.982 140 H CA 0.601 56.676 56.048 0.044 0.000 1.146 140 H CB 0.457 30.245 29.762 0.045 0.000 1.382 140 H HN 0.421 nan 8.280 nan 0.000 0.577 141 G N 0.932 109.811 108.800 0.130 0.000 2.295 141 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.287 141 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.287 141 G C 0.242 175.194 174.900 0.085 0.000 1.055 141 G CA 0.599 45.748 45.100 0.082 0.000 0.922 141 G HN 0.560 nan 8.290 nan 0.000 0.503 142 V N -4.350 115.624 119.914 0.100 0.000 3.158 142 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 142 V C 0.189 176.326 176.094 0.071 0.000 1.181 142 V CA -1.411 60.938 62.300 0.083 0.000 1.054 142 V CB 1.983 33.861 31.823 0.093 0.000 1.085 142 V HN 0.372 nan 8.190 nan 0.000 0.446 143 K N 1.253 121.692 120.400 0.065 0.000 2.227 143 K HA 0.741 5.061 4.320 -0.000 0.000 0.280 143 K C 0.059 176.708 176.600 0.082 0.000 1.041 143 K CA -0.031 56.295 56.287 0.065 0.000 0.905 143 K CB 1.257 33.790 32.500 0.054 0.000 1.068 143 K HN 1.191 nan 8.250 nan 0.000 0.470 144 A N 3.482 126.367 122.820 0.107 0.000 2.332 144 A HA 0.207 4.527 4.320 -0.000 0.000 0.258 144 A C -0.301 177.366 177.584 0.138 0.000 1.087 144 A CA -0.437 51.698 52.037 0.164 0.000 0.802 144 A CB 0.360 19.532 19.000 0.285 0.000 1.042 144 A HN 0.810 nan 8.150 nan 0.000 0.489 145 N N 1.250 120.015 118.700 0.108 0.000 2.609 145 N HA 0.283 5.023 4.740 -0.000 0.000 0.268 145 N C -2.259 173.224 175.510 -0.045 0.000 1.106 145 N CA -1.875 51.203 53.050 0.047 0.000 0.823 145 N CB 1.756 40.268 38.487 0.041 0.000 1.263 145 N HN 0.242 nan 8.380 nan 0.000 0.533 146 P HA -0.106 nan 4.420 nan 0.000 0.228 146 P C 0.052 177.234 177.300 -0.197 0.000 1.151 146 P CA 0.517 63.445 63.100 -0.286 0.000 0.770 146 P CB 0.457 32.064 31.700 -0.154 0.000 0.786 147 R N 0.897 121.345 120.500 -0.085 0.000 2.210 147 R HA 0.373 4.713 4.340 -0.000 0.000 0.338 147 R C -1.003 175.330 176.300 0.054 0.000 1.062 147 R CA -0.241 55.841 56.100 -0.029 0.000 0.902 147 R CB 0.316 30.600 30.300 -0.027 0.000 1.050 147 R HN -0.164 nan 8.270 nan 0.000 0.461 148 V N 6.223 126.160 119.914 0.038 0.000 2.513 148 V HA 0.297 4.417 4.120 -0.000 0.000 0.299 148 V C -0.284 175.846 176.094 0.061 0.000 1.035 148 V CA -0.887 61.452 62.300 0.066 0.000 0.889 148 V CB 1.437 33.232 31.823 -0.047 0.000 0.988 148 V HN 0.642 nan 8.190 nan 0.000 0.440 149 F N 6.298 126.189 119.950 -0.097 0.000 2.443 149 F HA 0.607 5.134 4.527 0.000 0.000 0.353 149 F C -0.028 175.657 175.800 -0.193 0.000 1.101 149 F CA -0.156 57.594 58.000 -0.415 0.000 1.226 149 F CB 0.991 39.824 39.000 -0.279 0.000 1.140 149 F HN 0.393 nan 8.300 nan 0.000 0.557 150 V N 4.892 124.165 119.914 -1.070 0.000 2.733 150 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 150 V C -1.496 174.137 176.094 -0.768 0.000 1.084 150 V CA -0.974 60.882 62.300 -0.740 0.000 0.905 150 V CB 0.841 32.514 31.823 -0.251 0.000 1.010 150 V HN 0.870 nan 8.190 nan 0.000 0.424 151 Y N 2.668 122.525 120.300 -0.737 0.000 2.487 151 Y HA 0.960 5.510 4.550 0.000 0.000 0.337 151 Y C 0.108 175.678 175.900 -0.549 0.000 1.076 151 Y CA -0.912 56.860 58.100 -0.547 0.000 1.115 151 Y CB 1.866 39.976 38.460 -0.583 0.000 1.235 151 Y HN 1.018 nan 8.280 nan 0.000 0.468 152 A N 2.416 124.776 122.820 -0.767 0.000 2.276 152 A HA 0.749 5.069 4.320 -0.000 0.000 0.300 152 A C -0.357 176.738 177.584 -0.816 0.000 1.235 152 A CA -0.244 51.036 52.037 -1.262 0.000 0.867 152 A CB -0.574 17.301 19.000 -1.875 0.000 1.137 152 A HN 1.182 nan 8.150 nan 0.000 0.527 153 A N 2.401 124.771 122.820 -0.750 0.000 2.292 153 A HA 0.861 5.181 4.320 -0.000 0.000 0.319 153 A C 0.652 178.070 177.584 -0.278 0.000 1.206 153 A CA 0.294 52.121 52.037 -0.351 0.000 0.835 153 A CB 0.805 19.683 19.000 -0.203 0.000 1.164 153 A HN 2.035 nan 8.150 nan 0.000 0.505 154 G N 0.293 108.902 108.800 -0.318 0.000 2.818 154 G HA2 0.536 4.496 3.960 -0.000 0.000 0.109 154 G HA3 0.536 4.496 3.960 -0.000 0.000 0.109 154 G C 0.619 175.063 174.900 -0.760 0.000 1.206 154 G CA 0.646 45.442 45.100 -0.507 0.000 1.243 154 G HN 2.201 nan 8.290 nan 0.000 0.609 155 G N -0.333 108.216 108.800 -0.418 0.000 2.338 155 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.296 155 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.296 155 G C 0.002 174.606 174.900 -0.494 0.000 1.040 155 G CA 0.918 45.791 45.100 -0.378 0.000 1.004 155 G HN 0.855 nan 8.290 nan 0.000 0.509 156 Y N -1.316 118.911 120.300 -0.121 0.000 2.334 156 Y HA 0.653 5.203 4.550 -0.000 0.000 0.325 156 Y C 1.054 176.798 175.900 -0.261 0.000 1.308 156 Y CA -1.191 56.827 58.100 -0.136 0.000 1.389 156 Y CB 0.531 39.017 38.460 0.042 0.000 1.328 156 Y HN 0.261 nan 8.280 nan 0.000 0.532 157 Y N 0.092 120.442 120.300 0.083 0.000 2.458 157 Y HA 0.510 5.060 4.550 -0.000 0.000 0.322 157 Y C -0.816 175.078 175.900 -0.011 0.000 1.259 157 Y CA -0.793 57.256 58.100 -0.086 0.000 1.302 157 Y CB 1.090 39.522 38.460 -0.047 0.000 1.314 157 Y HN 0.461 nan 8.280 nan 0.000 0.509 158 Y N -2.211 118.213 120.300 0.206 0.000 2.469 158 Y HA 0.379 4.929 4.550 0.000 0.000 0.335 158 Y C -3.583 172.365 175.900 0.081 0.000 1.313 158 Y CA -3.266 54.894 58.100 0.100 0.000 1.324 158 Y CB -0.599 37.900 38.460 0.066 0.000 1.321 158 Y HN 0.289 nan 8.280 nan 0.000 0.477 159 P HA 0.376 nan 4.420 nan 0.000 0.261 159 P C 0.936 178.379 177.300 0.237 0.000 1.183 159 P CA 2.192 65.400 63.100 0.180 0.000 0.761 159 P CB 0.673 32.446 31.700 0.122 0.000 0.785 160 G N 2.277 111.171 108.800 0.156 0.000 2.194 160 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 160 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 160 G C 0.286 175.280 174.900 0.157 0.000 0.987 160 G CA -0.183 45.009 45.100 0.154 0.000 0.635 160 G HN 0.648 nan 8.290 nan 0.000 0.520 161 K N 1.448 121.897 120.400 0.081 0.000 2.219 161 K HA 0.517 4.837 4.320 -0.000 0.000 0.280 161 K C 1.119 177.667 176.600 -0.087 0.000 1.104 161 K CA 0.257 56.483 56.287 -0.103 0.000 0.925 161 K CB -0.208 31.827 32.500 -0.775 0.000 1.261 161 K HN 0.311 nan 8.250 nan 0.000 0.445 162 G N 2.476 111.260 108.800 -0.026 0.000 2.562 162 G HA2 0.071 4.031 3.960 -0.000 0.000 0.275 162 G HA3 0.071 4.031 3.960 -0.000 0.000 0.275 162 G C 0.879 175.750 174.900 -0.048 0.000 1.196 162 G CA -0.756 44.329 45.100 -0.026 0.000 0.908 162 G HN 0.467 nan 8.290 nan 0.000 0.524 163 L N 0.523 121.722 121.223 -0.039 0.000 2.129 163 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 163 L C 3.022 179.862 176.870 -0.049 0.000 1.087 163 L CA 1.571 56.383 54.840 -0.048 0.000 0.757 163 L CB -1.363 40.675 42.059 -0.034 0.000 0.896 163 L HN 0.496 nan 8.230 nan 0.000 0.434 164 S N -0.763 114.916 115.700 -0.035 0.000 2.382 164 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 164 S C 1.979 176.554 174.600 -0.041 0.000 1.027 164 S CA 1.312 59.492 58.200 -0.033 0.000 0.991 164 S CB -0.155 63.034 63.200 -0.019 0.000 0.823 164 S HN 0.317 nan 8.310 nan 0.000 0.469 165 M N 0.829 120.406 119.600 -0.038 0.000 2.132 165 M HA 0.033 4.513 4.480 -0.000 0.000 0.263 165 M C 2.057 178.312 176.300 -0.075 0.000 1.065 165 M CA 1.133 56.411 55.300 -0.036 0.000 1.122 165 M CB -0.353 32.245 32.600 -0.003 0.000 1.365 165 M HN 0.246 nan 8.290 nan 0.000 0.411 166 L N -0.181 120.981 121.223 -0.101 0.000 2.012 166 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 166 L C 2.510 179.306 176.870 -0.123 0.000 1.073 166 L CA 1.751 56.513 54.840 -0.131 0.000 0.748 166 L CB -0.338 41.636 42.059 -0.141 0.000 0.891 166 L HN 0.302 nan 8.230 nan 0.000 0.431 167 R N -0.639 119.803 120.500 -0.097 0.000 2.091 167 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 167 R C 2.200 178.438 176.300 -0.103 0.000 1.136 167 R CA 1.327 57.375 56.100 -0.087 0.000 0.959 167 R CB -0.819 29.444 30.300 -0.062 0.000 0.856 167 R HN 0.505 nan 8.270 nan 0.000 0.437 168 G N 1.036 109.777 108.800 -0.099 0.000 2.418 168 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 168 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 168 G C 1.276 176.066 174.900 -0.184 0.000 1.158 168 G CA 0.763 45.797 45.100 -0.110 0.000 0.771 168 G HN 0.439 nan 8.290 nan 0.000 0.545 169 E N -0.358 119.709 120.200 -0.221 0.000 2.077 169 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 169 E C 2.476 178.692 176.600 -0.641 0.000 0.989 169 E CA 1.052 57.213 56.400 -0.399 0.000 0.800 169 E CB -0.127 29.396 29.700 -0.294 0.000 0.746 169 E HN 0.274 nan 8.360 nan 0.000 0.452 170 M N 0.467 119.858 119.600 -0.348 0.000 2.132 170 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 170 M C 2.369 178.580 176.300 -0.149 0.000 1.065 170 M CA 1.189 56.364 55.300 -0.208 0.000 1.122 170 M CB -1.063 31.488 32.600 -0.081 0.000 1.365 170 M HN 0.037 nan 8.290 nan 0.000 0.411 171 R N 0.912 121.330 120.500 -0.136 0.000 2.120 171 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 171 R C 2.139 178.388 176.300 -0.085 0.000 1.123 171 R CA 1.930 57.983 56.100 -0.077 0.000 0.975 171 R CB -1.380 28.880 30.300 -0.066 0.000 0.866 171 R HN 0.395 nan 8.270 nan 0.000 0.446 172 G N -0.849 107.836 108.800 -0.191 0.000 2.442 172 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 172 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 172 G C 0.907 175.773 174.900 -0.057 0.000 1.141 172 G CA 0.965 45.957 45.100 -0.180 0.000 0.763 172 G HN 0.373 nan 8.290 nan 0.000 0.554 173 Y N -0.047 120.255 120.300 0.003 0.000 2.263 173 Y HA 0.138 4.688 4.550 0.000 0.000 0.292 173 Y C 2.634 178.626 175.900 0.153 0.000 1.130 173 Y CA -0.112 58.019 58.100 0.052 0.000 1.179 173 Y CB -0.771 37.623 38.460 -0.110 0.000 0.998 173 Y HN 0.043 nan 8.280 nan 0.000 0.532 174 L N 0.137 121.486 121.223 0.209 0.000 2.083 174 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 174 L C 1.819 178.750 176.870 0.101 0.000 1.083 174 L CA 1.672 56.596 54.840 0.138 0.000 0.752 174 L CB -0.849 41.251 42.059 0.068 0.000 0.899 174 L HN 0.108 nan 8.230 nan 0.000 0.433 175 D N -0.838 119.609 120.400 0.078 0.000 2.263 175 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 175 D C 2.168 178.507 176.300 0.064 0.000 0.971 175 D CA 0.727 54.757 54.000 0.050 0.000 0.867 175 D CB 0.010 40.827 40.800 0.029 0.000 0.929 175 D HN 0.100 nan 8.370 nan 0.000 0.492 176 R N -0.897 119.681 120.500 0.130 0.000 2.297 176 R HA 0.207 4.547 4.340 -0.000 0.000 0.197 176 R C 1.330 177.604 176.300 -0.043 0.000 0.943 176 R CA 0.739 56.907 56.100 0.115 0.000 1.038 176 R CB 0.328 30.813 30.300 0.308 0.000 0.957 176 R HN 0.195 nan 8.270 nan 0.000 0.484 177 G N -1.874 106.905 108.800 -0.035 0.000 2.201 177 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.212 177 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.212 177 G C -0.393 174.394 174.900 -0.189 0.000 0.994 177 G CA -0.423 44.591 45.100 -0.143 0.000 0.644 177 G HN 0.209 nan 8.290 nan 0.000 0.508 178 Y N 1.649 121.932 120.300 -0.028 0.000 2.411 178 Y HA 0.363 4.913 4.550 -0.000 0.000 0.333 178 Y C 1.617 177.491 175.900 -0.042 0.000 1.186 178 Y CA 0.677 58.735 58.100 -0.069 0.000 1.381 178 Y CB 0.610 39.014 38.460 -0.094 0.000 1.273 178 Y HN 0.371 nan 8.280 nan 0.000 0.546 179 N N -0.301 118.455 118.700 0.093 0.000 2.177 179 N HA 0.271 5.011 4.740 -0.000 0.000 0.218 179 N C -1.311 174.183 175.510 -0.027 0.000 1.182 179 N CA 0.006 53.084 53.050 0.047 0.000 0.882 179 N CB 0.690 39.211 38.487 0.056 0.000 1.052 179 N HN 0.248 nan 8.380 nan 0.000 0.519 180 V N 1.567 121.447 119.914 -0.057 0.000 2.733 180 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 180 V C -0.488 175.489 176.094 -0.195 0.000 1.084 180 V CA -0.863 61.290 62.300 -0.244 0.000 0.905 180 V CB 1.826 33.377 31.823 -0.453 0.000 1.010 180 V HN 0.156 nan 8.190 nan 0.000 0.424 181 V N 1.719 121.502 119.914 -0.218 0.000 2.962 181 V HA 0.817 4.937 4.120 -0.000 0.000 0.313 181 V C -0.832 175.139 176.094 -0.205 0.000 1.099 181 V CA -0.955 61.238 62.300 -0.178 0.000 0.971 181 V CB 2.082 33.866 31.823 -0.065 0.000 1.028 181 V HN 0.880 nan 8.190 nan 0.000 0.430 182 K N 3.618 123.925 120.400 -0.155 0.000 2.371 182 K HA 0.848 5.168 4.320 -0.000 0.000 0.251 182 K C -0.856 175.670 176.600 -0.124 0.000 0.934 182 K CA -0.877 55.332 56.287 -0.132 0.000 0.798 182 K CB 2.164 34.662 32.500 -0.004 0.000 1.204 182 K HN 1.061 nan 8.250 nan 0.000 0.427 183 M N 1.333 120.867 119.600 -0.111 0.000 2.619 183 M HA 0.670 5.150 4.480 -0.000 0.000 0.297 183 M C -1.114 175.121 176.300 -0.108 0.000 1.229 183 M CA -0.990 54.206 55.300 -0.172 0.000 0.860 183 M CB 2.059 34.552 32.600 -0.177 0.000 1.741 183 M HN 0.522 nan 8.290 nan 0.000 0.462 184 A N 2.736 125.452 122.820 -0.174 0.000 2.354 184 A HA 0.807 5.127 4.320 -0.000 0.000 0.269 184 A C -0.341 177.226 177.584 -0.029 0.000 1.109 184 A CA -0.730 51.290 52.037 -0.028 0.000 0.800 184 A CB 0.138 19.188 19.000 0.083 0.000 1.045 184 A HN 0.948 nan 8.150 nan 0.000 0.489 185 I N -2.363 118.292 120.570 0.141 0.000 3.145 185 I HA 0.877 5.047 4.170 -0.000 0.000 0.313 185 I C 0.726 176.990 176.117 0.245 0.000 1.122 185 I CA -0.432 61.023 61.300 0.260 0.000 0.987 185 I CB 2.045 40.188 38.000 0.239 0.000 1.236 185 I HN 1.315 nan 8.210 nan 0.000 0.453 186 G N 1.622 110.612 108.800 0.316 0.000 2.175 186 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 186 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 186 G C 0.739 175.737 174.900 0.164 0.000 0.982 186 G CA 0.099 45.348 45.100 0.247 0.000 0.641 186 G HN 1.425 nan 8.290 nan 0.000 0.527 187 G N -0.420 108.392 108.800 0.020 0.000 3.434 187 G HA2 0.764 4.724 3.960 -0.000 0.000 0.258 187 G HA3 0.764 4.724 3.960 -0.000 0.000 0.258 187 G C 0.290 174.807 174.900 -0.638 0.000 1.128 187 G CA 1.409 46.206 45.100 -0.505 0.000 0.792 187 G HN 1.740 nan 8.290 nan 0.000 0.539 188 A N -0.265 122.456 122.820 -0.165 0.000 2.610 188 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 188 A C -3.073 174.584 177.584 0.122 0.000 1.086 188 A CA -1.226 50.786 52.037 -0.042 0.000 0.677 188 A CB 0.884 19.917 19.000 0.055 0.000 1.278 188 A HN -0.005 nan 8.150 nan 0.000 0.414 189 P HA 0.106 nan 4.420 nan 0.000 0.266 189 P C 1.082 178.442 177.300 0.099 0.000 1.193 189 P CA -0.074 63.079 63.100 0.088 0.000 0.770 189 P CB 0.439 32.165 31.700 0.043 0.000 0.836 190 I N 1.822 122.408 120.570 0.027 0.000 2.248 190 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 190 I C 1.763 177.815 176.117 -0.109 0.000 1.107 190 I CA 1.737 62.927 61.300 -0.184 0.000 1.373 190 I CB 0.085 37.791 38.000 -0.490 0.000 1.055 190 I HN 0.356 nan 8.210 nan 0.000 0.418 191 E N 0.328 120.495 120.200 -0.055 0.000 2.150 191 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 191 E C 1.938 178.540 176.600 0.005 0.000 0.985 191 E CA 1.115 57.498 56.400 -0.027 0.000 0.814 191 E CB -0.179 29.511 29.700 -0.016 0.000 0.752 191 E HN 0.619 nan 8.360 nan 0.000 0.466 192 E N 0.478 120.697 120.200 0.032 0.000 2.107 192 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 192 E C 1.305 177.948 176.600 0.072 0.000 0.982 192 E CA 0.807 57.238 56.400 0.052 0.000 0.809 192 E CB 0.197 29.940 29.700 0.071 0.000 0.756 192 E HN 0.084 nan 8.360 nan 0.000 0.459 193 D N 0.268 120.734 120.400 0.110 0.000 2.144 193 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 193 D C 1.949 178.265 176.300 0.027 0.000 0.984 193 D CA 0.644 54.728 54.000 0.139 0.000 0.834 193 D CB -0.213 40.762 40.800 0.292 0.000 0.955 193 D HN 0.153 nan 8.370 nan 0.000 0.465 194 R N 0.147 120.639 120.500 -0.013 0.000 2.083 194 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 194 R C 2.051 178.298 176.300 -0.090 0.000 1.137 194 R CA 1.186 57.243 56.100 -0.072 0.000 0.951 194 R CB -0.055 30.237 30.300 -0.013 0.000 0.851 194 R HN 0.060 nan 8.270 nan 0.000 0.434 195 M N 0.433 120.012 119.600 -0.035 0.000 2.117 195 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 195 M C 2.176 178.445 176.300 -0.052 0.000 1.065 195 M CA 1.644 56.925 55.300 -0.031 0.000 1.114 195 M CB -0.998 31.598 32.600 -0.006 0.000 1.361 195 M HN 0.172 nan 8.290 nan 0.000 0.408 196 R N -0.057 120.417 120.500 -0.044 0.000 2.096 196 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 196 R C 2.249 178.486 176.300 -0.104 0.000 1.127 196 R CA 1.222 57.282 56.100 -0.066 0.000 0.968 196 R CB -0.456 29.810 30.300 -0.056 0.000 0.861 196 R HN 0.344 nan 8.270 nan 0.000 0.440 197 I N 0.820 121.307 120.570 -0.138 0.000 2.202 197 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 197 I C 2.116 178.098 176.117 -0.225 0.000 1.091 197 I CA 1.359 62.533 61.300 -0.209 0.000 1.368 197 I CB -0.265 37.538 38.000 -0.328 0.000 1.058 197 I HN 0.190 nan 8.210 nan 0.000 0.410 198 E N 1.029 121.090 120.200 -0.231 0.000 2.118 198 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 198 E C 2.313 178.874 176.600 -0.066 0.000 0.992 198 E CA 1.299 57.621 56.400 -0.130 0.000 0.804 198 E CB -0.190 29.481 29.700 -0.048 0.000 0.741 198 E HN 0.531 nan 8.360 nan 0.000 0.458 199 A N 1.076 123.855 122.820 -0.069 0.000 1.877 199 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 199 A C 2.531 180.082 177.584 -0.055 0.000 1.186 199 A CA 1.188 53.194 52.037 -0.051 0.000 0.620 199 A CB -0.653 18.315 19.000 -0.054 0.000 0.822 199 A HN 0.114 nan 8.150 nan 0.000 0.443 200 V N -0.306 119.564 119.914 -0.073 0.000 2.427 200 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 200 V C 2.479 178.545 176.094 -0.048 0.000 1.051 200 V CA 1.649 63.909 62.300 -0.068 0.000 1.048 200 V CB -0.719 31.054 31.823 -0.083 0.000 0.666 200 V HN 0.463 nan 8.190 nan 0.000 0.456 201 L N 0.070 121.264 121.223 -0.049 0.000 2.083 201 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 201 L C 2.449 179.319 176.870 0.000 0.000 1.083 201 L CA 2.022 56.853 54.840 -0.016 0.000 0.752 201 L CB -0.942 41.115 42.059 -0.003 0.000 0.899 201 L HN 0.476 nan 8.230 nan 0.000 0.433 202 E N -0.813 119.384 120.200 -0.006 0.000 2.047 202 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 202 E C 2.041 178.638 176.600 -0.005 0.000 0.987 202 E CA 1.126 57.527 56.400 0.001 0.000 0.799 202 E CB 0.103 29.802 29.700 -0.001 0.000 0.752 202 E HN 0.412 nan 8.360 nan 0.000 0.449 203 E N 1.097 121.287 120.200 -0.017 0.000 2.023 203 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 203 E C 2.117 178.709 176.600 -0.013 0.000 1.003 203 E CA 2.108 58.495 56.400 -0.021 0.000 0.809 203 E CB -0.475 29.204 29.700 -0.035 0.000 0.755 203 E HN 0.579 nan 8.360 nan 0.000 0.449 204 I N -2.777 117.786 120.570 -0.012 0.000 2.830 204 I HA 0.164 4.334 4.170 -0.000 0.000 0.263 204 I C 1.699 177.819 176.117 0.005 0.000 1.230 204 I CA 0.684 61.982 61.300 -0.003 0.000 1.480 204 I CB -0.945 37.052 38.000 -0.006 0.000 1.095 204 I HN 0.231 nan 8.210 nan 0.000 0.455 205 G N 3.016 111.821 108.800 0.008 0.000 2.698 205 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.337 205 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.337 205 G C 0.970 175.882 174.900 0.020 0.000 1.286 205 G CA 0.995 46.104 45.100 0.015 0.000 1.000 205 G HN 0.431 nan 8.290 nan 0.000 0.547 206 K N 1.413 121.824 120.400 0.019 0.000 2.379 206 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 206 K C 1.707 178.320 176.600 0.022 0.000 1.031 206 K CA 0.987 57.288 56.287 0.022 0.000 1.037 206 K CB 0.104 32.617 32.500 0.020 0.000 0.824 206 K HN 0.570 nan 8.250 nan 0.000 0.516 207 D N 0.822 121.233 120.400 0.018 0.000 2.347 207 D HA 0.029 4.669 4.640 -0.000 0.000 0.215 207 D C 0.509 176.820 176.300 0.019 0.000 0.976 207 D CA 0.348 54.359 54.000 0.019 0.000 0.884 207 D CB 0.490 41.300 40.800 0.017 0.000 0.915 207 D HN 0.075 nan 8.370 nan 0.000 0.526 208 A N -0.028 122.799 122.820 0.012 0.000 2.610 208 A HA 0.510 4.830 4.320 -0.000 0.000 0.291 208 A C -1.305 176.270 177.584 -0.015 0.000 1.086 208 A CA -0.739 51.295 52.037 -0.005 0.000 0.677 208 A CB 1.604 20.602 19.000 -0.003 0.000 1.278 208 A HN -0.099 nan 8.150 nan 0.000 0.414 209 Q N -0.386 119.376 119.800 -0.063 0.000 2.301 209 Q HA 0.638 4.978 4.340 -0.000 0.000 0.267 209 Q C -1.411 174.524 176.000 -0.108 0.000 1.035 209 Q CA -0.874 54.902 55.803 -0.046 0.000 0.856 209 Q CB 2.579 31.312 28.738 -0.009 0.000 1.337 209 Q HN 0.644 nan 8.270 nan 0.000 0.450 210 L N 1.201 122.400 121.223 -0.039 0.000 2.322 210 L HA 0.790 5.130 4.340 -0.000 0.000 0.281 210 L C -1.455 175.367 176.870 -0.080 0.000 1.014 210 L CA -0.216 54.576 54.840 -0.080 0.000 0.815 210 L CB 1.479 43.511 42.059 -0.045 0.000 1.247 210 L HN 0.705 nan 8.230 nan 0.000 0.421 211 A N 4.504 127.187 122.820 -0.229 0.000 2.356 211 A HA 0.838 5.158 4.320 -0.000 0.000 0.323 211 A C -1.044 176.467 177.584 -0.122 0.000 1.119 211 A CA -0.212 51.624 52.037 -0.335 0.000 0.790 211 A CB 1.670 19.989 19.000 -1.134 0.000 1.273 211 A HN 1.187 nan 8.150 nan 0.000 0.452 212 V N -0.666 119.295 119.914 0.077 0.000 2.656 212 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 212 V C -1.220 175.057 176.094 0.305 0.000 1.051 212 V CA -0.751 61.638 62.300 0.150 0.000 0.893 212 V CB 1.870 33.769 31.823 0.127 0.000 0.999 212 V HN 0.783 nan 8.190 nan 0.000 0.426 213 D N 3.125 123.664 120.400 0.232 0.000 2.408 213 D HA 0.705 5.345 4.640 -0.000 0.000 0.243 213 D C 0.506 176.880 176.300 0.123 0.000 1.075 213 D CA 0.000 54.145 54.000 0.241 0.000 0.832 213 D CB 2.225 43.183 40.800 0.263 0.000 1.162 213 D HN 0.858 nan 8.370 nan 0.000 0.515 214 A N 3.781 126.620 122.820 0.033 0.000 2.275 214 A HA 0.069 4.389 4.320 -0.000 0.000 0.212 214 A C 0.919 178.326 177.584 -0.295 0.000 1.201 214 A CA -0.124 51.754 52.037 -0.266 0.000 0.843 214 A CB -0.338 18.344 19.000 -0.531 0.000 0.873 214 A HN 0.758 nan 8.150 nan 0.000 0.492 215 N N -0.744 117.903 118.700 -0.090 0.000 2.710 215 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 215 N C 0.899 176.346 175.510 -0.105 0.000 1.059 215 N CA 1.225 54.250 53.050 -0.041 0.000 0.720 215 N CB -1.479 37.020 38.487 0.019 0.000 0.983 215 N HN 1.263 nan 8.380 nan 0.000 0.544 216 G N 0.436 109.130 108.800 -0.177 0.000 2.233 216 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.270 216 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.270 216 G C 1.014 175.820 174.900 -0.157 0.000 1.011 216 G CA 0.921 45.926 45.100 -0.159 0.000 0.762 216 G HN 0.769 nan 8.290 nan 0.000 0.511 217 R N -1.156 119.171 120.500 -0.289 0.000 2.299 217 R HA 0.241 4.581 4.340 -0.000 0.000 0.197 217 R C 0.177 176.499 176.300 0.037 0.000 0.971 217 R CA 0.192 56.205 56.100 -0.145 0.000 1.030 217 R CB 0.064 30.291 30.300 -0.121 0.000 0.932 217 R HN 0.288 nan 8.270 nan 0.000 0.477 218 F N 2.903 122.844 119.950 -0.016 0.000 2.399 218 F HA 0.263 4.790 4.527 -0.000 0.000 0.334 218 F C 0.639 176.436 175.800 -0.005 0.000 1.097 218 F CA -2.388 55.605 58.000 -0.012 0.000 1.076 218 F CB 0.581 39.568 39.000 -0.020 0.000 1.162 218 F HN 0.019 nan 8.300 nan 0.000 0.495 219 N N 1.397 120.224 118.700 0.212 0.000 2.448 219 N HA 0.212 4.952 4.740 -0.000 0.000 0.274 219 N C 0.824 176.386 175.510 0.088 0.000 1.239 219 N CA -0.663 52.452 53.050 0.107 0.000 0.982 219 N CB 0.100 38.627 38.487 0.068 0.000 1.199 219 N HN 0.464 nan 8.380 nan 0.000 0.576 220 L N -0.043 121.211 121.223 0.050 0.000 1.990 220 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 220 L C 1.851 178.713 176.870 -0.015 0.000 1.072 220 L CA 1.968 56.825 54.840 0.029 0.000 0.755 220 L CB -1.067 41.008 42.059 0.026 0.000 0.889 220 L HN 0.710 nan 8.230 nan 0.000 0.432 221 E N -1.526 118.659 120.200 -0.025 0.000 2.110 221 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 221 E C 1.906 178.459 176.600 -0.079 0.000 0.988 221 E CA 1.664 58.025 56.400 -0.064 0.000 0.804 221 E CB -0.198 29.476 29.700 -0.043 0.000 0.745 221 E HN 0.570 nan 8.360 nan 0.000 0.458 222 T N 0.124 114.639 114.554 -0.065 0.000 2.812 222 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 222 T C 1.929 176.497 174.700 -0.220 0.000 1.042 222 T CA 1.085 63.089 62.100 -0.159 0.000 1.140 222 T CB -0.445 68.298 68.868 -0.208 0.000 0.870 222 T HN 0.352 nan 8.240 nan 0.000 0.445 223 G N 1.328 110.098 108.800 -0.049 0.000 2.422 223 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 223 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 223 G C 1.513 176.489 174.900 0.127 0.000 1.146 223 G CA 0.464 45.651 45.100 0.145 0.000 0.769 223 G HN 0.483 nan 8.290 nan 0.000 0.547 224 I N 1.151 121.697 120.570 -0.041 0.000 2.286 224 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 224 I C 3.267 179.322 176.117 -0.102 0.000 1.104 224 I CA 0.787 61.972 61.300 -0.191 0.000 1.397 224 I CB -0.173 37.490 38.000 -0.561 0.000 1.072 224 I HN 0.237 nan 8.210 nan 0.000 0.417 225 A N 0.240 123.004 122.820 -0.094 0.000 1.908 225 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 225 A C 2.170 179.705 177.584 -0.082 0.000 1.181 225 A CA 1.614 53.595 52.037 -0.093 0.000 0.627 225 A CB -1.014 17.915 19.000 -0.117 0.000 0.818 225 A HN 0.408 nan 8.150 nan 0.000 0.445 226 Y N -0.297 119.924 120.300 -0.131 0.000 2.263 226 Y HA -0.041 4.510 4.550 -0.000 0.000 0.292 226 Y C 2.870 178.759 175.900 -0.020 0.000 1.130 226 Y CA 0.952 58.999 58.100 -0.088 0.000 1.179 226 Y CB -0.238 38.156 38.460 -0.109 0.000 0.998 226 Y HN 0.348 nan 8.280 nan 0.000 0.532 227 A N 0.239 123.202 122.820 0.239 0.000 1.908 227 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 227 A C 2.121 179.911 177.584 0.342 0.000 1.181 227 A CA 1.898 54.143 52.037 0.346 0.000 0.627 227 A CB -0.469 18.823 19.000 0.485 0.000 0.818 227 A HN 0.405 nan 8.150 nan 0.000 0.445 228 K N -1.208 119.311 120.400 0.197 0.000 2.148 228 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 228 K C 2.132 178.795 176.600 0.104 0.000 1.050 228 K CA 1.347 57.723 56.287 0.149 0.000 0.942 228 K CB -0.209 32.340 32.500 0.082 0.000 0.724 228 K HN 0.533 nan 8.250 nan 0.000 0.446 229 M N 0.654 120.292 119.600 0.063 0.000 2.193 229 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 229 M C 1.688 178.119 176.300 0.220 0.000 1.071 229 M CA 1.457 56.801 55.300 0.074 0.000 1.140 229 M CB -0.174 32.392 32.600 -0.057 0.000 1.369 229 M HN 0.032 nan 8.290 nan 0.000 0.423 230 L N 1.379 122.732 121.223 0.217 0.000 2.046 230 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 230 L C 2.655 179.772 176.870 0.412 0.000 1.077 230 L CA 1.829 56.865 54.840 0.325 0.000 0.747 230 L CB -1.158 40.967 42.059 0.110 0.000 0.896 230 L HN 0.435 nan 8.230 nan 0.000 0.432 231 R N -0.916 119.793 120.500 0.349 0.000 2.303 231 R HA -0.136 4.204 4.340 -0.000 0.000 0.225 231 R C 0.590 176.884 176.300 -0.010 0.000 1.114 231 R CA 1.366 57.520 56.100 0.091 0.000 1.007 231 R CB -0.663 29.654 30.300 0.028 0.000 0.861 231 R HN 0.271 nan 8.270 nan 0.000 0.471 232 D N -0.203 120.158 120.400 -0.066 0.000 2.336 232 D HA 0.053 4.693 4.640 -0.000 0.000 0.229 232 D C -0.627 175.337 176.300 -0.559 0.000 1.061 232 D CA 0.606 54.408 54.000 -0.329 0.000 0.875 232 D CB 0.043 40.561 40.800 -0.470 0.000 0.904 232 D HN 0.230 nan 8.370 nan 0.000 0.525 233 Y N -0.276 120.047 120.300 0.039 0.000 2.536 233 Y HA 0.332 4.882 4.550 0.000 0.000 0.347 233 Y C -1.921 174.010 175.900 0.052 0.000 1.000 233 Y CA -2.578 55.548 58.100 0.043 0.000 1.051 233 Y CB 1.546 40.038 38.460 0.053 0.000 1.259 233 Y HN -0.238 nan 8.280 nan 0.000 0.468 234 P HA 0.121 nan 4.420 nan 0.000 0.225 234 P C -0.918 176.489 177.300 0.177 0.000 1.813 234 P CA 0.038 63.225 63.100 0.146 0.000 1.013 234 P CB -0.155 31.613 31.700 0.113 0.000 1.961 235 L N 1.355 122.705 121.223 0.212 0.000 2.395 235 L HA 0.223 4.563 4.340 -0.000 0.000 0.269 235 L C 1.716 178.743 176.870 0.262 0.000 1.133 235 L CA -0.329 54.648 54.840 0.227 0.000 0.812 235 L CB -0.456 41.767 42.059 0.274 0.000 1.125 235 L HN 0.074 nan 8.230 nan 0.000 0.452 236 F N 2.509 122.486 119.950 0.047 0.000 2.186 236 F HA -0.030 4.497 4.527 0.000 0.000 0.299 236 F C 0.193 176.169 175.800 0.294 0.000 1.090 236 F CA 0.949 58.976 58.000 0.045 0.000 1.307 236 F CB 0.245 39.103 39.000 -0.236 0.000 1.019 236 F HN 0.570 nan 8.300 nan 0.000 0.489 237 W N -1.973 119.489 121.300 0.270 0.000 3.057 237 W HA 0.349 5.009 4.660 0.000 0.000 0.328 237 W C -2.491 174.223 176.519 0.325 0.000 1.232 237 W CA -2.198 55.313 57.345 0.278 0.000 1.187 237 W CB -0.400 29.190 29.460 0.217 0.000 1.417 237 W HN -0.162 nan 8.180 nan 0.000 0.569 238 Y N 3.164 123.812 120.300 0.580 0.000 2.388 238 Y HA 0.541 5.091 4.550 -0.000 0.000 0.328 238 Y C -0.499 175.524 175.900 0.204 0.000 0.963 238 Y CA -2.041 56.226 58.100 0.278 0.000 1.240 238 Y CB 0.952 39.319 38.460 -0.156 0.000 1.118 238 Y HN 0.671 nan 8.280 nan 0.000 0.484 239 E N 4.172 124.626 120.200 0.424 0.000 2.214 239 E HA 0.228 4.578 4.350 -0.000 0.000 0.274 239 E C -0.594 175.989 176.600 -0.029 0.000 0.977 239 E CA -0.435 56.014 56.400 0.083 0.000 0.827 239 E CB 0.753 30.572 29.700 0.198 0.000 1.130 239 E HN 0.722 nan 8.360 nan 0.000 0.394 240 E N 2.001 122.129 120.200 -0.119 0.000 2.202 240 E HA -0.220 4.130 4.350 -0.000 0.000 0.169 240 E C 0.831 177.309 176.600 -0.203 0.000 1.536 240 E CA 0.155 56.474 56.400 -0.135 0.000 0.664 240 E CB -0.643 29.011 29.700 -0.077 0.000 1.064 240 E HN 0.444 nan 8.360 nan 0.000 0.327 241 V N 0.090 119.833 119.914 -0.284 0.000 2.233 241 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 241 V C 1.476 177.479 176.094 -0.152 0.000 1.050 241 V CA 2.316 64.449 62.300 -0.279 0.000 1.010 241 V CB -0.314 31.300 31.823 -0.348 0.000 0.637 241 V HN 0.557 nan 8.190 nan 0.000 0.444 242 G N -1.499 107.246 108.800 -0.092 0.000 3.209 242 G HA2 0.315 4.275 3.960 -0.000 0.000 0.236 242 G HA3 0.315 4.275 3.960 -0.000 0.000 0.236 242 G C -1.191 173.669 174.900 -0.067 0.000 1.329 242 G CA -0.287 44.787 45.100 -0.044 0.000 1.015 242 G HN 0.208 nan 8.290 nan 0.000 0.571 243 D N 0.880 121.249 120.400 -0.051 0.000 2.583 243 D HA -0.007 4.633 4.640 -0.000 0.000 0.232 243 D C -0.786 175.453 176.300 -0.101 0.000 1.128 243 D CA -0.888 53.072 54.000 -0.067 0.000 0.859 243 D CB 1.575 42.335 40.800 -0.066 0.000 1.169 243 D HN 0.029 nan 8.370 nan 0.000 0.481 244 P HA -0.122 nan 4.420 nan 0.000 0.226 244 P C 1.168 178.355 177.300 -0.188 0.000 1.146 244 P CA 0.815 63.852 63.100 -0.105 0.000 0.773 244 P CB 0.271 31.914 31.700 -0.095 0.000 0.772 245 L N -1.187 119.863 121.223 -0.289 0.000 2.766 245 L HA 0.260 4.600 4.340 -0.000 0.000 0.242 245 L C 0.891 177.309 176.870 -0.754 0.000 1.136 245 L CA -0.062 54.423 54.840 -0.592 0.000 0.933 245 L CB 0.008 41.873 42.059 -0.324 0.000 1.241 245 L HN -0.202 nan 8.230 nan 0.000 0.522 246 D N -0.355 119.799 120.400 -0.409 0.000 2.563 246 D HA 0.016 4.656 4.640 -0.000 0.000 0.222 246 D C 0.920 177.137 176.300 -0.138 0.000 1.145 246 D CA -0.236 53.617 54.000 -0.245 0.000 1.001 246 D CB 0.353 41.091 40.800 -0.104 0.000 1.049 246 D HN 0.073 nan 8.370 nan 0.000 0.515 247 Y N 1.390 121.713 120.300 0.038 0.000 2.207 247 Y HA -0.148 4.402 4.550 -0.000 0.000 0.287 247 Y C 2.458 178.401 175.900 0.072 0.000 1.156 247 Y CA 1.020 59.160 58.100 0.068 0.000 1.182 247 Y CB -0.869 37.669 38.460 0.130 0.000 0.979 247 Y HN 0.425 nan 8.280 nan 0.000 0.521 248 A N 0.258 123.194 122.820 0.193 0.000 1.933 248 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 248 A C 2.304 179.957 177.584 0.116 0.000 1.175 248 A CA 1.364 53.484 52.037 0.138 0.000 0.628 248 A CB -0.912 18.140 19.000 0.087 0.000 0.814 248 A HN 0.409 nan 8.150 nan 0.000 0.444 249 L N -0.285 120.989 121.223 0.086 0.000 1.989 249 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 249 L C 2.476 179.401 176.870 0.092 0.000 1.071 249 L CA 2.991 57.876 54.840 0.075 0.000 0.749 249 L CB -1.284 40.798 42.059 0.040 0.000 0.890 249 L HN 0.540 nan 8.230 nan 0.000 0.431 250 Q N 0.138 119.994 119.800 0.092 0.000 2.061 250 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 250 Q C 2.162 178.235 176.000 0.121 0.000 0.984 250 Q CA 2.614 58.471 55.803 0.090 0.000 0.846 250 Q CB -0.479 28.323 28.738 0.106 0.000 0.902 250 Q HN 0.570 nan 8.270 nan 0.000 0.421 251 A N 0.326 123.231 122.820 0.142 0.000 1.908 251 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 251 A C 2.311 179.982 177.584 0.144 0.000 1.181 251 A CA 2.140 54.260 52.037 0.139 0.000 0.627 251 A CB -1.293 17.793 19.000 0.144 0.000 0.818 251 A HN 0.561 nan 8.150 nan 0.000 0.445 252 A N -1.048 121.865 122.820 0.156 0.000 2.019 252 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 252 A C 1.916 179.675 177.584 0.293 0.000 1.164 252 A CA 1.566 53.724 52.037 0.201 0.000 0.644 252 A CB -0.443 18.674 19.000 0.195 0.000 0.805 252 A HN 0.395 nan 8.150 nan 0.000 0.449 253 L N -0.550 120.827 121.223 0.255 0.000 2.201 253 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 253 L C 2.852 179.928 176.870 0.343 0.000 1.105 253 L CA 1.403 56.441 54.840 0.330 0.000 0.775 253 L CB -1.032 41.143 42.059 0.193 0.000 0.913 253 L HN 0.412 nan 8.230 nan 0.000 0.440 254 A N -0.587 122.368 122.820 0.225 0.000 1.986 254 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 254 A C 2.327 179.975 177.584 0.107 0.000 1.171 254 A CA 1.909 54.046 52.037 0.168 0.000 0.640 254 A CB -0.578 18.488 19.000 0.110 0.000 0.811 254 A HN 0.584 nan 8.150 nan 0.000 0.451 255 E N -1.525 118.698 120.200 0.039 0.000 2.204 255 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 255 E C 1.056 177.413 176.600 -0.405 0.000 0.989 255 E CA 1.142 57.393 56.400 -0.247 0.000 0.824 255 E CB -0.160 29.258 29.700 -0.471 0.000 0.756 255 E HN 0.676 nan 8.360 nan 0.000 0.477 256 F N -1.340 118.701 119.950 0.152 0.000 2.724 256 F HA 0.227 4.754 4.527 0.000 0.000 0.306 256 F C -0.033 175.928 175.800 0.268 0.000 1.100 256 F CA -0.361 57.747 58.000 0.180 0.000 1.255 256 F CB 0.650 39.764 39.000 0.190 0.000 1.072 256 F HN -0.069 nan 8.300 nan 0.000 0.589 257 Y N 3.039 123.506 120.300 0.279 0.000 2.445 257 Y HA 0.358 4.908 4.550 -0.000 0.000 0.332 257 Y C -2.026 173.977 175.900 0.171 0.000 1.037 257 Y CA -2.754 55.498 58.100 0.254 0.000 1.296 257 Y CB 1.222 39.903 38.460 0.368 0.000 1.099 257 Y HN -0.205 nan 8.280 nan 0.000 0.496 258 P HA 0.029 nan 4.420 nan 0.000 0.222 258 P C 0.823 178.053 177.300 -0.117 0.000 1.153 258 P CA 0.685 63.739 63.100 -0.077 0.000 0.798 258 P CB 0.419 32.063 31.700 -0.094 0.000 0.796 259 G N 2.349 110.930 108.800 -0.366 0.000 2.664 259 G HA2 0.228 4.188 3.960 -0.000 0.000 0.242 259 G HA3 0.228 4.188 3.960 -0.000 0.000 0.242 259 G C -2.331 172.671 174.900 0.171 0.000 1.225 259 G CA -0.798 44.187 45.100 -0.191 0.000 0.849 259 G HN 0.120 nan 8.290 nan 0.000 0.581 260 P HA 0.114 nan 4.420 nan 0.000 0.268 260 P C -0.442 177.137 177.300 0.465 0.000 1.205 260 P CA 0.403 63.663 63.100 0.267 0.000 0.771 260 P CB 0.920 32.735 31.700 0.193 0.000 0.858 261 M N 1.402 121.192 119.600 0.317 0.000 2.690 261 M HA 0.718 5.198 4.480 -0.000 0.000 0.302 261 M C -0.476 175.863 176.300 0.064 0.000 1.234 261 M CA -0.808 54.627 55.300 0.224 0.000 0.853 261 M CB 2.790 35.465 32.600 0.124 0.000 1.748 261 M HN 0.369 nan 8.290 nan 0.000 0.469 262 A N 0.689 123.427 122.820 -0.135 0.000 2.539 262 A HA 0.928 5.248 4.320 -0.000 0.000 0.296 262 A C -0.887 176.534 177.584 -0.272 0.000 1.073 262 A CA -0.543 51.307 52.037 -0.311 0.000 0.700 262 A CB 2.300 20.757 19.000 -0.905 0.000 1.296 262 A HN 0.764 nan 8.150 nan 0.000 0.405 263 T N -1.356 113.041 114.554 -0.260 0.000 2.677 263 T HA 0.606 4.956 4.350 -0.000 0.000 0.305 263 T C 0.504 175.040 174.700 -0.274 0.000 1.569 263 T CA 0.918 62.894 62.100 -0.207 0.000 0.984 263 T CB 0.729 69.518 68.868 -0.132 0.000 1.629 263 T HN 2.605 nan 8.240 nan 0.000 0.494 264 G N 1.010 109.693 108.800 -0.196 0.000 2.284 264 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.201 264 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.201 264 G C 0.795 175.642 174.900 -0.090 0.000 0.998 264 G CA 1.234 46.211 45.100 -0.205 0.000 0.651 264 G HN 1.062 nan 8.290 nan 0.000 0.489 265 E N 0.455 120.587 120.200 -0.112 0.000 2.209 265 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 265 E C 1.197 177.652 176.600 -0.242 0.000 0.993 265 E CA 1.269 57.597 56.400 -0.119 0.000 0.819 265 E CB -0.228 29.364 29.700 -0.178 0.000 0.745 265 E HN 0.419 nan 8.360 nan 0.000 0.477 266 N N 0.619 119.126 118.700 -0.321 0.000 2.321 266 N HA 0.217 4.957 4.740 -0.000 0.000 0.242 266 N C -0.764 174.127 175.510 -1.030 0.000 1.141 266 N CA 0.114 52.796 53.050 -0.614 0.000 0.864 266 N CB 0.742 39.115 38.487 -0.191 0.000 1.100 266 N HN 0.196 nan 8.380 nan 0.000 0.510 267 L N 0.458 121.193 121.223 -0.813 0.000 2.313 267 L HA 0.428 4.768 4.340 -0.000 0.000 0.283 267 L C -0.243 176.275 176.870 -0.587 0.000 1.013 267 L CA -0.568 53.971 54.840 -0.503 0.000 0.816 267 L CB 0.892 42.938 42.059 -0.022 0.000 1.236 267 L HN -0.060 nan 8.230 nan 0.000 0.419 268 F N 0.585 120.585 119.950 0.084 0.000 2.735 268 F HA 0.225 4.752 4.527 0.000 0.000 0.304 268 F C 0.758 176.609 175.800 0.084 0.000 1.119 268 F CA -0.472 57.575 58.000 0.078 0.000 1.280 268 F CB 0.483 39.523 39.000 0.067 0.000 0.994 268 F HN 0.406 nan 8.300 nan 0.000 0.520 269 S N -2.340 113.371 115.700 0.019 0.000 2.596 269 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 269 S C 0.355 174.761 174.600 -0.323 0.000 1.155 269 S CA -0.546 57.547 58.200 -0.178 0.000 0.827 269 S CB 0.983 63.758 63.200 -0.709 0.000 1.130 269 S HN 0.315 nan 8.310 nan 0.000 0.467 270 H N 0.467 119.361 119.070 -0.294 0.000 2.457 270 H HA 0.120 4.676 4.556 -0.000 0.000 0.294 270 H C 1.552 176.712 175.328 -0.281 0.000 1.064 270 H CA 1.772 57.619 56.048 -0.334 0.000 1.330 270 H CB -0.405 29.193 29.762 -0.274 0.000 1.395 270 H HN 0.565 nan 8.280 nan 0.000 0.541 271 Q N 0.640 119.991 119.800 -0.747 0.000 2.084 271 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 271 Q C 1.679 177.560 176.000 -0.199 0.000 0.978 271 Q CA 1.620 57.184 55.803 -0.398 0.000 0.844 271 Q CB 0.023 28.570 28.738 -0.318 0.000 0.898 271 Q HN 0.561 nan 8.270 nan 0.000 0.426 272 D N -0.323 119.966 120.400 -0.185 0.000 2.178 272 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 272 D C 1.626 177.838 176.300 -0.146 0.000 0.974 272 D CA 1.208 55.172 54.000 -0.061 0.000 0.841 272 D CB -0.023 40.771 40.800 -0.010 0.000 0.953 272 D HN 0.282 nan 8.370 nan 0.000 0.478 273 A N 0.990 123.605 122.820 -0.341 0.000 1.897 273 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 273 A C 2.185 179.545 177.584 -0.374 0.000 1.181 273 A CA 1.329 53.095 52.037 -0.452 0.000 0.620 273 A CB -0.451 17.997 19.000 -0.919 0.000 0.821 273 A HN 0.110 nan 8.150 nan 0.000 0.443 274 R N -0.142 120.148 120.500 -0.351 0.000 2.105 274 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 274 R C 1.634 177.662 176.300 -0.454 0.000 1.135 274 R CA 1.876 57.733 56.100 -0.406 0.000 0.967 274 R CB -0.301 29.874 30.300 -0.209 0.000 0.861 274 R HN 0.491 nan 8.270 nan 0.000 0.442 275 N N 0.688 119.184 118.700 -0.341 0.000 2.244 275 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 275 N C 1.601 176.606 175.510 -0.841 0.000 1.016 275 N CA 0.870 53.667 53.050 -0.422 0.000 0.866 275 N CB -0.261 38.161 38.487 -0.108 0.000 0.980 275 N HN 0.198 nan 8.380 nan 0.000 0.430 276 L N 1.091 121.905 121.223 -0.682 0.000 2.017 276 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 276 L C 1.925 178.519 176.870 -0.460 0.000 1.073 276 L CA 1.374 55.871 54.840 -0.570 0.000 0.745 276 L CB -0.572 41.398 42.059 -0.148 0.000 0.894 276 L HN 0.090 nan 8.230 nan 0.000 0.432 277 L N -0.999 119.920 121.223 -0.507 0.000 2.056 277 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 277 L C 2.751 179.407 176.870 -0.357 0.000 1.078 277 L CA 1.261 55.819 54.840 -0.470 0.000 0.749 277 L CB -0.584 41.045 42.059 -0.716 0.000 0.901 277 L HN 0.233 nan 8.230 nan 0.000 0.433 278 R N -0.909 119.251 120.500 -0.565 0.000 2.092 278 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 278 R C 1.491 177.384 176.300 -0.679 0.000 1.119 278 R CA 1.442 57.135 56.100 -0.677 0.000 0.970 278 R CB -0.018 29.584 30.300 -1.162 0.000 0.864 278 R HN 0.351 nan 8.270 nan 0.000 0.440 279 Y N -2.707 117.480 120.300 -0.188 0.000 2.432 279 Y HA 0.332 4.882 4.550 -0.000 0.000 0.252 279 Y C 1.956 177.845 175.900 -0.019 0.000 1.097 279 Y CA -0.223 57.823 58.100 -0.090 0.000 1.250 279 Y CB -0.081 38.337 38.460 -0.070 0.000 1.245 279 Y HN 0.001 nan 8.280 nan 0.000 0.522 280 G N 0.184 108.995 108.800 0.019 0.000 2.534 280 G HA2 0.156 4.116 3.960 -0.000 0.000 0.217 280 G HA3 0.156 4.116 3.960 -0.000 0.000 0.217 280 G C 1.619 176.594 174.900 0.124 0.000 1.128 280 G CA 0.504 45.673 45.100 0.115 0.000 0.784 280 G HN 0.574 nan 8.290 nan 0.000 0.542 281 G N -0.137 108.729 108.800 0.110 0.000 2.283 281 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.280 281 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.280 281 G C 0.380 175.359 174.900 0.132 0.000 1.029 281 G CA 0.586 45.757 45.100 0.118 0.000 0.840 281 G HN 0.459 nan 8.290 nan 0.000 0.505 282 M N -1.045 118.661 119.600 0.175 0.000 2.291 282 M HA 0.489 4.969 4.480 -0.000 0.000 0.324 282 M C 0.750 177.182 176.300 0.220 0.000 1.148 282 M CA -0.474 54.961 55.300 0.225 0.000 1.104 282 M CB 0.843 33.616 32.600 0.288 0.000 1.483 282 M HN 0.041 nan 8.290 nan 0.000 0.467 283 R N 2.125 122.678 120.500 0.088 0.000 2.205 283 R HA 0.237 4.577 4.340 -0.000 0.000 0.342 283 R C -2.027 174.016 176.300 -0.429 0.000 1.058 283 R CA -1.682 54.349 56.100 -0.115 0.000 0.904 283 R CB -0.283 29.960 30.300 -0.095 0.000 1.089 283 R HN 0.296 nan 8.270 nan 0.000 0.471 284 P HA -0.191 nan 4.420 nan 0.000 0.221 284 P C 0.390 177.138 177.300 -0.920 0.000 1.145 284 P CA 1.168 63.257 63.100 -1.685 0.000 0.795 284 P CB 0.288 31.064 31.700 -1.540 0.000 0.775 285 D N -0.356 119.706 120.400 -0.563 0.000 2.249 285 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 285 D C 1.557 177.621 176.300 -0.394 0.000 0.962 285 D CA 0.961 54.721 54.000 -0.400 0.000 0.860 285 D CB -0.334 40.301 40.800 -0.275 0.000 0.955 285 D HN 0.312 nan 8.370 nan 0.000 0.505 286 R N -0.918 119.338 120.500 -0.408 0.000 2.582 286 R HA 0.233 4.573 4.340 -0.000 0.000 0.285 286 R C -0.339 175.631 176.300 -0.549 0.000 0.940 286 R CA -0.513 55.330 56.100 -0.428 0.000 1.072 286 R CB 0.195 30.352 30.300 -0.238 0.000 1.527 286 R HN -0.147 nan 8.270 nan 0.000 0.538 287 D N 0.900 121.061 120.400 -0.397 0.000 2.383 287 D HA 0.204 4.844 4.640 -0.000 0.000 0.248 287 D C -0.787 175.285 176.300 -0.380 0.000 1.170 287 D CA 0.213 54.068 54.000 -0.242 0.000 0.977 287 D CB 0.622 41.460 40.800 0.062 0.000 1.120 287 D HN 0.048 nan 8.370 nan 0.000 0.481 288 W N -0.077 121.189 121.300 -0.058 0.000 2.819 288 W HA 0.504 5.164 4.660 0.000 0.000 0.337 288 W C -0.650 175.703 176.519 -0.277 0.000 1.077 288 W CA -0.749 56.508 57.345 -0.147 0.000 1.226 288 W CB 0.936 30.188 29.460 -0.348 0.000 1.419 288 W HN -0.080 nan 8.180 nan 0.000 0.502 289 L N 2.650 123.841 121.223 -0.052 0.000 2.287 289 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 289 L C 0.478 177.076 176.870 -0.453 0.000 1.022 289 L CA -0.665 53.883 54.840 -0.487 0.000 0.814 289 L CB 1.355 43.023 42.059 -0.651 0.000 1.217 289 L HN 0.558 nan 8.230 nan 0.000 0.420 290 Q N 2.510 121.986 119.800 -0.539 0.000 2.201 290 Q HA 0.244 4.584 4.340 -0.000 0.000 0.217 290 Q C -0.735 175.237 176.000 -0.047 0.000 0.860 290 Q CA -0.434 55.243 55.803 -0.209 0.000 0.984 290 Q CB 0.204 28.877 28.738 -0.108 0.000 1.095 290 Q HN 0.422 nan 8.270 nan 0.000 0.477 291 F N 1.606 121.633 119.950 0.127 0.000 2.629 291 F HA -0.053 4.474 4.527 -0.000 0.000 0.377 291 F C 0.888 176.874 175.800 0.311 0.000 1.101 291 F CA -0.302 57.805 58.000 0.179 0.000 1.301 291 F CB 0.148 39.247 39.000 0.166 0.000 1.062 291 F HN -0.021 nan 8.300 nan 0.000 0.583 292 D N 2.646 123.341 120.400 0.492 0.000 2.414 292 D HA 0.161 4.801 4.640 -0.000 0.000 0.232 292 D C 0.828 177.365 176.300 0.395 0.000 1.070 292 D CA -0.598 53.662 54.000 0.434 0.000 0.839 292 D CB 1.207 42.317 40.800 0.516 0.000 1.079 292 D HN 0.683 nan 8.370 nan 0.000 0.521 293 C N 3.226 122.691 119.300 0.275 0.000 2.422 293 C HA 0.088 4.548 4.460 -0.000 0.000 0.279 293 C C 2.393 177.480 174.990 0.163 0.000 1.305 293 C CA 0.812 59.962 59.018 0.220 0.000 1.757 293 C CB -1.252 26.484 27.740 -0.006 0.000 1.962 293 C HN 0.604 nan 8.230 nan 0.000 0.499 294 A N 0.785 123.678 122.820 0.121 0.000 2.067 294 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 294 A C 2.136 179.708 177.584 -0.020 0.000 1.158 294 A CA 1.555 53.561 52.037 -0.052 0.000 0.661 294 A CB -0.490 18.323 19.000 -0.313 0.000 0.801 294 A HN 0.760 nan 8.150 nan 0.000 0.452 295 L N -1.485 119.784 121.223 0.076 0.000 2.664 295 L HA 0.176 4.516 4.340 -0.000 0.000 0.233 295 L C 0.538 177.392 176.870 -0.027 0.000 1.113 295 L CA 0.138 54.953 54.840 -0.042 0.000 0.896 295 L CB 0.520 42.608 42.059 0.048 0.000 1.163 295 L HN 0.120 nan 8.230 nan 0.000 0.497 296 S N -0.676 115.120 115.700 0.159 0.000 2.457 296 S HA 0.270 4.740 4.470 -0.000 0.000 0.237 296 S C -0.422 174.376 174.600 0.330 0.000 1.213 296 S CA -0.439 57.906 58.200 0.242 0.000 1.218 296 S CB -0.059 63.372 63.200 0.385 0.000 0.922 296 S HN 0.366 nan 8.310 nan 0.000 0.488 297 Y N 0.026 120.446 120.300 0.199 0.000 4.841 297 Y HA -0.246 4.304 4.550 0.000 0.000 0.242 297 Y C 1.101 177.254 175.900 0.421 0.000 1.002 297 Y CA 0.901 59.195 58.100 0.324 0.000 2.011 297 Y CB -1.945 36.816 38.460 0.501 0.000 1.554 297 Y HN 0.764 nan 8.280 nan 0.000 0.618 298 G N -0.323 108.689 108.800 0.354 0.000 2.741 298 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.222 298 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.222 298 G C 0.310 175.343 174.900 0.222 0.000 1.364 298 G CA -0.229 45.041 45.100 0.283 0.000 0.866 298 G HN 0.807 nan 8.290 nan 0.000 0.555 299 L N 0.007 121.285 121.223 0.092 0.000 2.131 299 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 299 L C 3.021 179.904 176.870 0.021 0.000 1.092 299 L CA 3.074 57.853 54.840 -0.101 0.000 0.759 299 L CB -0.929 40.720 42.059 -0.683 0.000 0.903 299 L HN 0.777 nan 8.230 nan 0.000 0.435 300 C N -0.303 119.110 119.300 0.189 0.000 2.413 300 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 300 C C 2.713 177.535 174.990 -0.280 0.000 1.265 300 C CA 1.109 60.129 59.018 0.003 0.000 1.752 300 C CB -0.834 26.755 27.740 -0.252 0.000 1.998 300 C HN 0.683 nan 8.230 nan 0.000 0.489 301 E N -0.524 119.545 120.200 -0.219 0.000 2.122 301 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 301 E C 1.836 178.424 176.600 -0.020 0.000 0.977 301 E CA 0.905 57.208 56.400 -0.162 0.000 0.820 301 E CB -0.542 29.229 29.700 0.118 0.000 0.770 301 E HN 0.679 nan 8.360 nan 0.000 0.462 302 Y N 1.282 121.557 120.300 -0.041 0.000 2.256 302 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 302 Y C 2.001 177.872 175.900 -0.048 0.000 1.155 302 Y CA 2.074 60.159 58.100 -0.025 0.000 1.203 302 Y CB 0.058 38.516 38.460 -0.004 0.000 0.980 302 Y HN 0.148 nan 8.280 nan 0.000 0.530 303 Q N -0.612 119.221 119.800 0.055 0.000 2.167 303 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 303 Q C 2.233 178.179 176.000 -0.090 0.000 0.970 303 Q CA 1.341 57.161 55.803 0.028 0.000 0.855 303 Q CB -0.137 28.649 28.738 0.080 0.000 0.911 303 Q HN 0.474 nan 8.270 nan 0.000 0.438 304 R N -0.453 119.938 120.500 -0.181 0.000 2.148 304 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 304 R C 2.089 178.217 176.300 -0.286 0.000 1.088 304 R CA 1.281 57.204 56.100 -0.296 0.000 0.985 304 R CB 0.025 30.035 30.300 -0.483 0.000 0.880 304 R HN 0.173 nan 8.270 nan 0.000 0.451 305 T N 1.308 115.699 114.554 -0.271 0.000 2.857 305 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 305 T C 1.802 176.328 174.700 -0.289 0.000 1.048 305 T CA 0.743 62.645 62.100 -0.331 0.000 1.139 305 T CB 0.009 68.564 68.868 -0.521 0.000 0.874 305 T HN 0.119 nan 8.240 nan 0.000 0.455 306 L N 0.785 121.847 121.223 -0.268 0.000 2.141 306 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 306 L C 2.764 179.600 176.870 -0.057 0.000 1.094 306 L CA 1.110 55.873 54.840 -0.130 0.000 0.763 306 L CB -0.379 41.655 42.059 -0.042 0.000 0.908 306 L HN 0.203 nan 8.230 nan 0.000 0.437 307 E N 0.135 120.288 120.200 -0.078 0.000 2.110 307 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 307 E C 2.088 178.665 176.600 -0.039 0.000 0.988 307 E CA 1.119 57.485 56.400 -0.057 0.000 0.804 307 E CB -0.118 29.522 29.700 -0.100 0.000 0.745 307 E HN 0.191 nan 8.360 nan 0.000 0.458 308 V N 0.775 120.643 119.914 -0.078 0.000 2.427 308 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 308 V C 2.396 178.508 176.094 0.030 0.000 1.051 308 V CA 1.332 63.616 62.300 -0.026 0.000 1.048 308 V CB -0.445 31.301 31.823 -0.128 0.000 0.666 308 V HN 0.327 nan 8.190 nan 0.000 0.456 309 L N -0.024 121.181 121.223 -0.030 0.000 1.989 309 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 309 L C 2.575 179.552 176.870 0.178 0.000 1.071 309 L CA 2.336 57.202 54.840 0.043 0.000 0.749 309 L CB -0.893 41.207 42.059 0.069 0.000 0.890 309 L HN 0.365 nan 8.230 nan 0.000 0.431 310 K N -0.061 120.409 120.400 0.117 0.000 2.032 310 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 310 K C 1.923 178.580 176.600 0.095 0.000 1.048 310 K CA 2.046 58.395 56.287 0.103 0.000 0.927 310 K CB -0.059 32.475 32.500 0.058 0.000 0.712 310 K HN 0.211 nan 8.250 nan 0.000 0.441 311 T N 0.257 114.864 114.554 0.088 0.000 2.849 311 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 311 T C 0.957 175.613 174.700 -0.073 0.000 1.066 311 T CA 1.134 63.244 62.100 0.017 0.000 1.130 311 T CB -0.234 68.656 68.868 0.036 0.000 0.864 311 T HN 0.400 nan 8.240 nan 0.000 0.481 312 H N -0.731 118.373 119.070 0.058 0.000 2.542 312 H HA 0.370 4.926 4.556 0.000 0.000 0.283 312 H C 1.658 177.111 175.328 0.209 0.000 1.059 312 H CA 0.219 56.335 56.048 0.113 0.000 1.162 312 H CB 0.503 30.322 29.762 0.095 0.000 1.539 312 H HN 0.467 nan 8.280 nan 0.000 0.543 313 G N 1.011 109.942 108.800 0.218 0.000 2.147 313 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 313 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 313 G C -0.518 174.443 174.900 0.101 0.000 1.005 313 G CA -0.065 45.105 45.100 0.117 0.000 0.713 313 G HN 0.265 nan 8.290 nan 0.000 0.515 314 W N 0.276 121.581 121.300 0.009 0.000 2.512 314 W HA 0.712 5.372 4.660 -0.000 0.000 0.335 314 W C 0.646 177.160 176.519 -0.008 0.000 1.088 314 W CA -0.329 57.008 57.345 -0.012 0.000 1.236 314 W CB 1.681 31.134 29.460 -0.011 0.000 1.307 314 W HN 0.272 nan 8.180 nan 0.000 0.567 315 S N 2.570 118.380 115.700 0.183 0.000 2.508 315 S HA 0.334 4.804 4.470 -0.000 0.000 0.284 315 S C -1.647 173.056 174.600 0.173 0.000 1.192 315 S CA -1.508 56.767 58.200 0.124 0.000 1.070 315 S CB 1.190 64.413 63.200 0.040 0.000 1.004 315 S HN 0.200 nan 8.310 nan 0.000 0.493 316 P HA -0.087 nan 4.420 nan 0.000 0.223 316 P C 1.195 178.610 177.300 0.191 0.000 1.144 316 P CA 0.954 64.154 63.100 0.166 0.000 0.783 316 P CB -0.050 31.733 31.700 0.139 0.000 0.771 317 S N -1.620 114.177 115.700 0.161 0.000 2.595 317 S HA -0.015 4.455 4.470 -0.000 0.000 0.235 317 S C 1.636 176.371 174.600 0.225 0.000 0.974 317 S CA 0.406 58.715 58.200 0.182 0.000 0.942 317 S CB -0.600 62.671 63.200 0.118 0.000 0.766 317 S HN 0.044 nan 8.310 nan 0.000 0.536 318 R N 0.148 120.771 120.500 0.206 0.000 2.317 318 R HA 0.281 4.621 4.340 -0.000 0.000 0.208 318 R C -0.176 176.352 176.300 0.381 0.000 0.914 318 R CA -0.043 56.173 56.100 0.194 0.000 1.060 318 R CB -0.735 29.728 30.300 0.271 0.000 1.015 318 R HN 0.412 nan 8.270 nan 0.000 0.498 319 C N 1.734 121.243 119.300 0.348 0.000 2.347 319 C HA 0.527 4.987 4.460 -0.000 0.000 0.353 319 C C 0.713 175.908 174.990 0.342 0.000 1.273 319 C CA -0.631 58.571 59.018 0.306 0.000 1.861 319 C CB 0.009 27.937 27.740 0.314 0.000 2.420 319 C HN 0.254 nan 8.230 nan 0.000 0.542 320 I N 4.715 125.446 120.570 0.268 0.000 2.641 320 I HA 0.221 4.391 4.170 -0.000 0.000 0.275 320 I C -2.440 173.788 176.117 0.186 0.000 1.129 320 I CA -1.504 59.942 61.300 0.242 0.000 1.094 320 I CB 0.993 39.132 38.000 0.230 0.000 1.232 320 I HN 0.306 nan 8.210 nan 0.000 0.503 321 P HA -0.111 nan 4.420 nan 0.000 0.263 321 P C -0.216 177.166 177.300 0.137 0.000 1.175 321 P CA 0.554 63.739 63.100 0.141 0.000 0.761 321 P CB 0.243 31.960 31.700 0.028 0.000 0.794 322 H N 2.289 121.425 119.070 0.111 0.000 2.603 322 H HA 0.316 4.872 4.556 0.000 0.000 0.370 322 H C 1.311 176.715 175.328 0.126 0.000 1.225 322 H CA 0.947 57.080 56.048 0.142 0.000 1.410 322 H CB 0.469 30.346 29.762 0.191 0.000 1.495 322 H HN 0.693 nan 8.280 nan 0.000 0.602 323 G N 0.849 109.263 108.800 -0.644 0.000 2.436 323 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.204 323 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.204 323 G C 1.079 176.037 174.900 0.098 0.000 1.026 323 G CA 0.444 45.460 45.100 -0.140 0.000 0.658 323 G HN 1.648 nan 8.290 nan 0.000 0.499 324 G N 0.275 108.943 108.800 -0.220 0.000 2.283 324 G HA2 0.069 4.029 3.960 -0.000 0.000 0.280 324 G HA3 0.069 4.029 3.960 -0.000 0.000 0.280 324 G C 0.104 175.010 174.900 0.010 0.000 1.029 324 G CA 1.645 46.620 45.100 -0.208 0.000 0.840 324 G HN 2.392 nan 8.290 nan 0.000 0.505 325 H N -3.976 115.140 119.070 0.076 0.000 2.616 325 H HA 0.745 5.301 4.556 -0.000 0.000 0.353 325 H C 1.108 176.496 175.328 0.101 0.000 1.170 325 H CA -0.782 55.368 56.048 0.169 0.000 1.212 325 H CB 0.828 30.714 29.762 0.207 0.000 1.653 325 H HN 0.023 nan 8.280 nan 0.000 0.537 326 Q N 0.590 120.581 119.800 0.319 0.000 2.291 326 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 326 Q C 1.795 177.844 176.000 0.081 0.000 0.976 326 Q CA 1.627 57.527 55.803 0.161 0.000 0.875 326 Q CB -0.159 28.659 28.738 0.132 0.000 0.927 326 Q HN 0.742 nan 8.270 nan 0.000 0.450 327 M N -0.184 119.548 119.600 0.219 0.000 2.117 327 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 327 M C 1.744 178.047 176.300 0.006 0.000 1.065 327 M CA 1.699 57.064 55.300 0.109 0.000 1.114 327 M CB -0.365 32.323 32.600 0.147 0.000 1.361 327 M HN 0.024 nan 8.290 nan 0.000 0.408 328 S N 0.509 116.164 115.700 -0.076 0.000 2.356 328 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 328 S C 1.878 176.394 174.600 -0.140 0.000 1.032 328 S CA 1.545 59.608 58.200 -0.230 0.000 1.005 328 S CB -0.596 62.343 63.200 -0.436 0.000 0.867 328 S HN 0.578 nan 8.310 nan 0.000 0.449 329 L N 1.820 122.988 121.223 -0.092 0.000 2.043 329 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 329 L C 2.335 179.158 176.870 -0.077 0.000 1.075 329 L CA 1.071 55.876 54.840 -0.058 0.000 0.752 329 L CB -0.651 41.411 42.059 0.005 0.000 0.891 329 L HN 0.363 nan 8.230 nan 0.000 0.432 330 N N 0.172 118.844 118.700 -0.047 0.000 2.188 330 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 330 N C 1.900 177.405 175.510 -0.009 0.000 1.018 330 N CA 1.311 54.368 53.050 0.011 0.000 0.858 330 N CB 0.031 38.540 38.487 0.037 0.000 0.989 330 N HN 0.377 nan 8.380 nan 0.000 0.426 331 I N 1.029 121.545 120.570 -0.091 0.000 2.353 331 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 331 I C 2.437 178.520 176.117 -0.057 0.000 1.119 331 I CA 0.411 61.637 61.300 -0.124 0.000 1.417 331 I CB -0.266 37.588 38.000 -0.244 0.000 1.078 331 I HN 0.020 nan 8.210 nan 0.000 0.421 332 A N 1.183 123.976 122.820 -0.045 0.000 1.845 332 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 332 A C 2.570 180.156 177.584 0.004 0.000 1.195 332 A CA 1.998 54.038 52.037 0.006 0.000 0.616 332 A CB -0.974 18.032 19.000 0.010 0.000 0.832 332 A HN 0.399 nan 8.150 nan 0.000 0.443 333 A N -0.842 121.946 122.820 -0.054 0.000 1.972 333 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 333 A C 2.317 179.935 177.584 0.057 0.000 1.169 333 A CA 1.999 53.984 52.037 -0.088 0.000 0.635 333 A CB -1.174 17.576 19.000 -0.417 0.000 0.810 333 A HN 0.721 nan 8.150 nan 0.000 0.446 334 G N -0.666 108.193 108.800 0.097 0.000 2.395 334 G HA2 0.076 4.036 3.960 -0.000 0.000 0.214 334 G HA3 0.076 4.036 3.960 -0.000 0.000 0.214 334 G C 1.248 176.153 174.900 0.009 0.000 1.177 334 G CA 0.803 45.971 45.100 0.113 0.000 0.794 334 G HN 0.417 nan 8.290 nan 0.000 0.532 335 L N 0.487 121.685 121.223 -0.041 0.000 2.728 335 L HA 0.350 4.690 4.340 -0.000 0.000 0.238 335 L C 1.364 178.247 176.870 0.021 0.000 1.143 335 L CA 0.152 54.949 54.840 -0.072 0.000 0.937 335 L CB 0.130 42.091 42.059 -0.164 0.000 1.225 335 L HN 0.305 nan 8.230 nan 0.000 0.507 336 G N 1.760 110.590 108.800 0.049 0.000 2.353 336 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.294 336 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.294 336 G C -0.118 174.853 174.900 0.118 0.000 1.077 336 G CA -0.100 45.048 45.100 0.081 0.000 1.098 336 G HN 0.214 nan 8.290 nan 0.000 0.511 337 L N -0.538 120.766 121.223 0.134 0.000 2.454 337 L HA 0.614 4.954 4.340 -0.000 0.000 0.256 337 L C 2.033 179.042 176.870 0.232 0.000 1.136 337 L CA -0.298 54.658 54.840 0.194 0.000 0.804 337 L CB 0.557 42.733 42.059 0.194 0.000 1.181 337 L HN 0.255 nan 8.230 nan 0.000 0.469 338 G N -0.755 108.238 108.800 0.322 0.000 2.598 338 G HA2 0.359 4.319 3.960 -0.000 0.000 0.215 338 G HA3 0.359 4.319 3.960 -0.000 0.000 0.215 338 G C 0.544 175.694 174.900 0.417 0.000 1.131 338 G CA 0.744 46.095 45.100 0.418 0.000 0.785 338 G HN 0.966 nan 8.290 nan 0.000 0.539 339 G N -1.189 107.813 108.800 0.338 0.000 2.350 339 G HA2 0.199 4.159 3.960 -0.000 0.000 0.282 339 G HA3 0.199 4.159 3.960 -0.000 0.000 0.282 339 G C -1.730 173.271 174.900 0.169 0.000 1.314 339 G CA -0.373 44.911 45.100 0.307 0.000 0.915 339 G HN 0.413 nan 8.290 nan 0.000 0.499 340 N N -0.660 118.066 118.700 0.044 0.000 2.284 340 N HA 0.465 5.205 4.740 -0.000 0.000 0.289 340 N C -0.727 174.688 175.510 -0.159 0.000 1.179 340 N CA -0.566 52.463 53.050 -0.035 0.000 0.774 340 N CB 2.558 40.990 38.487 -0.091 0.000 1.548 340 N HN 0.689 nan 8.380 nan 0.000 0.473 341 E N 0.643 120.681 120.200 -0.270 0.000 2.349 341 E HA 0.261 4.611 4.350 -0.000 0.000 0.262 341 E C -1.347 174.769 176.600 -0.807 0.000 1.088 341 E CA -0.295 55.614 56.400 -0.818 0.000 0.899 341 E CB 1.126 30.434 29.700 -0.653 0.000 1.044 341 E HN 0.346 nan 8.360 nan 0.000 0.420 342 S N 2.357 117.425 115.700 -1.053 0.000 2.575 342 S HA 0.389 4.859 4.470 -0.000 0.000 0.278 342 S C -1.925 172.155 174.600 -0.867 0.000 1.139 342 S CA -0.641 57.115 58.200 -0.740 0.000 0.954 342 S CB 0.466 63.502 63.200 -0.275 0.000 1.054 342 S HN 0.456 nan 8.310 nan 0.000 0.483 343 Y N 4.467 124.567 120.300 -0.334 0.000 2.587 343 Y HA 0.373 4.923 4.550 -0.000 0.000 0.328 343 Y C -1.820 173.894 175.900 -0.310 0.000 0.980 343 Y CA -2.008 55.891 58.100 -0.336 0.000 1.272 343 Y CB 0.867 39.169 38.460 -0.263 0.000 1.094 343 Y HN 0.517 nan 8.280 nan 0.000 0.503 344 P HA -0.139 nan 4.420 nan 0.000 0.218 344 P C 0.249 177.543 177.300 -0.009 0.000 1.148 344 P CA 1.659 64.711 63.100 -0.081 0.000 0.822 344 P CB 0.459 32.112 31.700 -0.079 0.000 0.784 345 D N -1.851 118.535 120.400 -0.023 0.000 2.563 345 D HA 0.237 4.877 4.640 -0.000 0.000 0.237 345 D C 0.376 176.584 176.300 -0.155 0.000 1.282 345 D CA 0.143 54.120 54.000 -0.038 0.000 0.816 345 D CB 0.875 41.693 40.800 0.031 0.000 1.066 345 D HN 0.201 nan 8.370 nan 0.000 0.501 346 L N -0.840 120.193 121.223 -0.318 0.000 2.309 346 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 346 L C 0.275 176.757 176.870 -0.646 0.000 1.021 346 L CA -1.025 53.403 54.840 -0.687 0.000 0.823 346 L CB 1.616 42.851 42.059 -1.373 0.000 1.366 346 L HN -0.049 nan 8.230 nan 0.000 0.423 347 F N -1.564 118.328 119.950 -0.096 0.000 3.048 347 F HA -0.284 4.243 4.527 -0.000 0.000 0.287 347 F C 0.744 176.545 175.800 0.002 0.000 0.796 347 F CA -0.051 57.907 58.000 -0.070 0.000 1.111 347 F CB -1.630 37.291 39.000 -0.132 0.000 1.320 347 F HN 0.577 nan 8.300 nan 0.000 0.430 348 Q N 2.617 122.436 119.800 0.031 0.000 2.392 348 Q HA 0.038 4.378 4.340 -0.000 0.000 0.262 348 Q C -1.159 174.758 176.000 -0.138 0.000 1.003 348 Q CA -0.861 54.900 55.803 -0.070 0.000 0.888 348 Q CB 0.427 29.113 28.738 -0.088 0.000 1.260 348 Q HN 0.051 nan 8.270 nan 0.000 0.435 349 P HA -0.045 nan 4.420 nan 0.000 0.255 349 P C -0.858 176.095 177.300 -0.579 0.000 1.248 349 P CA 0.311 63.133 63.100 -0.462 0.000 0.807 349 P CB 0.287 31.698 31.700 -0.482 0.000 1.150 350 Y N 1.238 121.364 120.300 -0.291 0.000 2.397 350 Y HA 0.383 4.933 4.550 -0.000 0.000 0.335 350 Y C 1.947 177.786 175.900 -0.102 0.000 1.213 350 Y CA 1.242 59.027 58.100 -0.524 0.000 1.391 350 Y CB -0.328 37.607 38.460 -0.875 0.000 1.293 350 Y HN 0.185 nan 8.280 nan 0.000 0.557 351 G N 0.232 109.216 108.800 0.307 0.000 2.698 351 G HA2 0.299 4.259 3.960 -0.000 0.000 0.233 351 G HA3 0.299 4.259 3.960 -0.000 0.000 0.233 351 G C 0.130 175.074 174.900 0.074 0.000 1.352 351 G CA -0.290 45.020 45.100 0.350 0.000 0.879 351 G HN 1.958 nan 8.290 nan 0.000 0.567 352 G N -2.634 106.052 108.800 -0.189 0.000 2.615 352 G HA2 0.421 4.381 3.960 -0.000 0.000 0.218 352 G HA3 0.421 4.381 3.960 -0.000 0.000 0.218 352 G C -0.346 174.164 174.900 -0.650 0.000 1.339 352 G CA 0.410 45.178 45.100 -0.554 0.000 0.884 352 G HN 1.937 nan 8.290 nan 0.000 0.559 353 F N 0.792 120.782 119.950 0.066 0.000 2.603 353 F HA 0.696 5.223 4.527 -0.000 0.000 0.317 353 F C -1.819 174.012 175.800 0.052 0.000 1.066 353 F CA -1.970 56.057 58.000 0.044 0.000 0.941 353 F CB 1.495 40.494 39.000 -0.002 0.000 1.291 353 F HN 0.395 nan 8.300 nan 0.000 0.472 354 P HA 0.027 nan 4.420 nan 0.000 0.268 354 P C -0.705 176.673 177.300 0.129 0.000 1.208 354 P CA -0.130 63.061 63.100 0.152 0.000 0.777 354 P CB 0.533 32.301 31.700 0.113 0.000 0.875 355 D N 0.664 121.119 120.400 0.092 0.000 2.472 355 D HA 0.180 4.820 4.640 -0.000 0.000 0.237 355 D C 1.654 177.987 176.300 0.057 0.000 1.141 355 D CA 1.501 55.543 54.000 0.070 0.000 0.875 355 D CB 0.093 40.924 40.800 0.052 0.000 1.192 355 D HN 0.707 nan 8.370 nan 0.000 0.450 356 G N 0.755 109.582 108.800 0.046 0.000 2.317 356 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.227 356 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.227 356 G C 0.377 175.284 174.900 0.011 0.000 1.042 356 G CA 0.076 45.191 45.100 0.025 0.000 0.623 356 G HN 0.550 nan 8.290 nan 0.000 0.509 357 V N 3.118 123.045 119.914 0.020 0.000 2.521 357 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 357 V C 0.903 176.956 176.094 -0.068 0.000 1.034 357 V CA 0.326 62.604 62.300 -0.036 0.000 1.045 357 V CB 0.908 32.710 31.823 -0.034 0.000 0.974 357 V HN 0.523 nan 8.190 nan 0.000 0.480 358 R N 3.158 123.575 120.500 -0.138 0.000 2.892 358 R HA 0.727 5.067 4.340 -0.000 0.000 0.265 358 R C -1.431 174.694 176.300 -0.291 0.000 1.025 358 R CA -1.006 54.999 56.100 -0.158 0.000 0.982 358 R CB 2.027 32.269 30.300 -0.097 0.000 1.185 358 R HN 0.421 nan 8.270 nan 0.000 0.484 359 V N 1.876 121.591 119.914 -0.331 0.000 2.406 359 V HA 0.203 4.323 4.120 -0.000 0.000 0.272 359 V C -0.231 175.689 176.094 -0.291 0.000 1.043 359 V CA -0.193 61.839 62.300 -0.447 0.000 0.915 359 V CB 1.084 32.451 31.823 -0.759 0.000 0.988 359 V HN 0.689 nan 8.190 nan 0.000 0.466 360 E N 4.717 124.794 120.200 -0.205 0.000 2.216 360 E HA 0.380 4.730 4.350 -0.000 0.000 0.260 360 E C -0.543 176.036 176.600 -0.036 0.000 0.880 360 E CA -0.692 55.642 56.400 -0.111 0.000 0.765 360 E CB 1.077 30.724 29.700 -0.088 0.000 1.174 360 E HN 0.692 nan 8.360 nan 0.000 0.417 361 N N 2.262 120.951 118.700 -0.018 0.000 2.725 361 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 361 N C 0.605 176.234 175.510 0.198 0.000 1.031 361 N CA 1.226 54.314 53.050 0.064 0.000 0.720 361 N CB -1.160 37.361 38.487 0.056 0.000 0.930 361 N HN 1.069 nan 8.380 nan 0.000 0.543 362 G N -0.987 107.830 108.800 0.029 0.000 2.168 362 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 362 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 362 G C -0.198 174.543 174.900 -0.266 0.000 0.997 362 G CA 1.163 46.221 45.100 -0.068 0.000 0.708 362 G HN 0.854 nan 8.290 nan 0.000 0.520 363 H N -1.153 117.826 119.070 -0.152 0.000 2.961 363 H HA 0.693 5.249 4.556 -0.000 0.000 0.371 363 H C 0.195 175.352 175.328 -0.284 0.000 1.190 363 H CA -0.306 55.646 56.048 -0.159 0.000 1.138 363 H CB 1.474 31.204 29.762 -0.053 0.000 1.816 363 H HN 0.543 nan 8.280 nan 0.000 0.551 364 I N -1.905 118.539 120.570 -0.210 0.000 3.067 364 I HA 0.770 4.940 4.170 -0.000 0.000 0.312 364 I C -0.536 175.456 176.117 -0.209 0.000 1.073 364 I CA -0.569 60.522 61.300 -0.348 0.000 1.016 364 I CB 2.210 39.783 38.000 -0.712 0.000 1.227 364 I HN 0.436 nan 8.210 nan 0.000 0.456 365 T N 4.285 118.718 114.554 -0.202 0.000 2.815 365 T HA 0.454 4.804 4.350 -0.000 0.000 0.289 365 T C -0.187 174.415 174.700 -0.162 0.000 1.000 365 T CA -0.445 61.563 62.100 -0.153 0.000 0.958 365 T CB 0.875 69.681 68.868 -0.103 0.000 0.944 365 T HN 0.430 nan 8.240 nan 0.000 0.442 366 M N 6.084 125.545 119.600 -0.232 0.000 2.356 366 M HA 0.177 4.657 4.480 -0.000 0.000 0.348 366 M C -1.907 174.356 176.300 -0.061 0.000 1.595 366 M CA -2.302 52.847 55.300 -0.250 0.000 1.095 366 M CB -0.503 31.661 32.600 -0.727 0.000 1.963 366 M HN 0.330 nan 8.290 nan 0.000 0.459 367 P HA 0.212 nan 4.420 nan 0.000 0.276 367 P C -0.977 176.439 177.300 0.193 0.000 1.261 367 P CA -0.384 62.766 63.100 0.084 0.000 0.800 367 P CB 0.711 32.442 31.700 0.053 0.000 1.066 368 D N 0.371 120.863 120.400 0.154 0.000 2.563 368 D HA 0.304 4.944 4.640 -0.000 0.000 0.222 368 D C -0.351 175.992 176.300 0.072 0.000 1.145 368 D CA 0.167 54.249 54.000 0.137 0.000 1.001 368 D CB -0.679 40.166 40.800 0.075 0.000 1.049 368 D HN 0.151 nan 8.370 nan 0.000 0.515 369 L N 2.893 124.170 121.223 0.090 0.000 2.322 369 L HA 0.503 4.843 4.340 -0.000 0.000 0.279 369 L C -1.932 174.950 176.870 0.020 0.000 1.036 369 L CA -2.116 52.751 54.840 0.044 0.000 0.807 369 L CB 1.535 43.621 42.059 0.046 0.000 1.226 369 L HN 0.079 nan 8.230 nan 0.000 0.433 370 P HA 0.142 nan 4.420 nan 0.000 0.272 370 P C 0.358 177.660 177.300 0.004 0.000 1.230 370 P CA 0.429 63.525 63.100 -0.007 0.000 0.788 370 P CB 0.922 32.621 31.700 -0.001 0.000 0.949 371 G N 1.333 110.138 108.800 0.008 0.000 2.575 371 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 371 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 371 G C 0.936 175.822 174.900 -0.024 0.000 1.264 371 G CA 0.152 45.264 45.100 0.020 0.000 0.935 371 G HN 0.456 nan 8.290 nan 0.000 0.568 372 I N 1.556 122.054 120.570 -0.119 0.000 2.493 372 I HA 0.176 4.346 4.170 -0.000 0.000 0.254 372 I C 2.380 178.318 176.117 -0.298 0.000 1.160 372 I CA 1.744 62.868 61.300 -0.293 0.000 1.445 372 I CB -0.395 37.180 38.000 -0.708 0.000 1.086 372 I HN 1.858 nan 8.210 nan 0.000 0.433 373 G N -0.182 108.485 108.800 -0.222 0.000 2.168 373 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.197 373 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.197 373 G C 0.672 175.570 174.900 -0.004 0.000 0.997 373 G CA -0.176 44.877 45.100 -0.080 0.000 0.658 373 G HN 0.317 nan 8.290 nan 0.000 0.513 374 F N 0.978 121.006 119.950 0.130 0.000 2.120 374 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 374 F C 2.535 178.351 175.800 0.027 0.000 1.095 374 F CA 1.524 59.606 58.000 0.136 0.000 1.249 374 F CB -0.076 39.061 39.000 0.228 0.000 0.995 374 F HN 0.218 nan 8.300 nan 0.000 0.480 375 E N 0.154 120.382 120.200 0.045 0.000 2.333 375 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 375 E C 2.205 178.721 176.600 -0.140 0.000 1.010 375 E CA 0.959 57.134 56.400 -0.376 0.000 0.841 375 E CB -0.700 28.735 29.700 -0.441 0.000 0.757 375 E HN 0.409 nan 8.360 nan 0.000 0.508 376 G N -0.061 108.742 108.800 0.004 0.000 2.813 376 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.209 376 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.209 376 G C 0.479 175.424 174.900 0.076 0.000 1.150 376 G CA -0.258 44.864 45.100 0.036 0.000 0.785 376 G HN 0.066 nan 8.290 nan 0.000 0.535 377 K N 1.355 121.826 120.400 0.118 0.000 2.414 377 K HA 0.281 4.601 4.320 -0.000 0.000 0.251 377 K C 1.638 178.306 176.600 0.114 0.000 1.037 377 K CA 0.007 56.362 56.287 0.114 0.000 0.980 377 K CB 0.830 33.414 32.500 0.141 0.000 1.280 377 K HN 0.137 nan 8.250 nan 0.000 0.451 378 S N 2.558 118.313 115.700 0.092 0.000 2.365 378 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 378 S C 1.457 176.083 174.600 0.042 0.000 1.039 378 S CA 1.824 60.086 58.200 0.104 0.000 1.033 378 S CB -0.338 62.905 63.200 0.072 0.000 0.887 378 S HN 0.824 nan 8.310 nan 0.000 0.447 379 D N 1.642 122.034 120.400 -0.014 0.000 2.178 379 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 379 D C 1.854 178.062 176.300 -0.154 0.000 0.980 379 D CA 0.945 54.896 54.000 -0.081 0.000 0.842 379 D CB -0.609 40.134 40.800 -0.095 0.000 0.948 379 D HN 0.500 nan 8.370 nan 0.000 0.472 380 L N -0.888 120.248 121.223 -0.144 0.000 2.102 380 L HA 0.033 4.373 4.340 -0.000 0.000 0.202 380 L C 2.291 179.053 176.870 -0.179 0.000 1.076 380 L CA 1.023 55.711 54.840 -0.254 0.000 0.761 380 L CB -1.016 40.919 42.059 -0.205 0.000 0.921 380 L HN -0.018 nan 8.230 nan 0.000 0.444 381 Y N 0.661 120.864 120.300 -0.162 0.000 2.403 381 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 381 Y C 2.515 178.310 175.900 -0.175 0.000 1.143 381 Y CA 1.867 59.868 58.100 -0.166 0.000 1.257 381 Y CB -0.264 38.169 38.460 -0.045 0.000 0.984 381 Y HN 0.289 nan 8.280 nan 0.000 0.550 382 K N -0.023 120.229 120.400 -0.247 0.000 2.057 382 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 382 K C 1.855 178.280 176.600 -0.293 0.000 1.049 382 K CA 1.692 57.816 56.287 -0.272 0.000 0.931 382 K CB 0.025 32.435 32.500 -0.149 0.000 0.714 382 K HN 0.253 nan 8.250 nan 0.000 0.440 383 E N 0.447 120.486 120.200 -0.268 0.000 2.106 383 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 383 E C 2.046 178.496 176.600 -0.251 0.000 0.984 383 E CA 1.230 57.500 56.400 -0.215 0.000 0.806 383 E CB -0.171 29.413 29.700 -0.193 0.000 0.750 383 E HN 0.451 nan 8.360 nan 0.000 0.458 384 M N 0.914 120.269 119.600 -0.408 0.000 2.099 384 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 384 M C 2.270 178.287 176.300 -0.472 0.000 1.067 384 M CA 1.656 56.597 55.300 -0.598 0.000 1.124 384 M CB -0.375 31.510 32.600 -1.191 0.000 1.353 384 M HN 0.010 nan 8.290 nan 0.000 0.410 385 K N 0.339 120.387 120.400 -0.587 0.000 2.365 385 K HA 0.098 4.418 4.320 -0.000 0.000 0.199 385 K C 1.741 178.248 176.600 -0.155 0.000 1.045 385 K CA 1.155 57.244 56.287 -0.330 0.000 0.962 385 K CB -0.256 31.925 32.500 -0.531 0.000 0.759 385 K HN 0.208 nan 8.250 nan 0.000 0.469 386 A N 1.571 124.288 122.820 -0.171 0.000 1.968 386 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 386 A C 2.075 179.639 177.584 -0.033 0.000 1.169 386 A CA 0.755 52.737 52.037 -0.091 0.000 0.638 386 A CB -0.329 18.613 19.000 -0.097 0.000 0.812 386 A HN 0.327 nan 8.150 nan 0.000 0.446 387 L N -1.330 119.885 121.223 -0.013 0.000 2.072 387 L HA 0.387 4.727 4.340 -0.000 0.000 0.205 387 L C 0.743 177.665 176.870 0.086 0.000 1.079 387 L CA 1.732 56.600 54.840 0.047 0.000 0.752 387 L CB -0.228 41.882 42.059 0.085 0.000 0.906 387 L HN 0.431 nan 8.230 nan 0.000 0.436 388 A N -0.976 121.930 122.820 0.142 0.000 2.532 388 A HA 0.610 4.930 4.320 -0.000 0.000 0.296 388 A C -0.781 176.920 177.584 0.195 0.000 1.058 388 A CA -0.584 51.540 52.037 0.146 0.000 0.729 388 A CB 0.819 19.902 19.000 0.139 0.000 1.285 388 A HN 0.216 nan 8.150 nan 0.000 0.396 389 E N 0.000 120.276 120.200 0.127 0.000 2.725 389 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 389 E CA 0.000 56.484 56.400 0.140 0.000 0.976 389 E CB 0.000 29.750 29.700 0.083 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440