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 3grr_1_A DATA FIRST_RESID 10 DATA SEQUENCE QCFLIDKNFV NKAVESANLT KDDVVLEIGL GKGILTEELA KNAKKVYVIE DATA SEQUENCE IDKSLEPYAN KLKELYNNIE IIWGDALKVD LNKLDFNKVV ANLPYQISSP DATA SEQUENCE ITFKLIKRGF DLAVLMYQYE FAKRMVAAAG TKDYGRLSVA VQSRADVEIV DATA SEQUENCE AKVPPSAFYP KPKVYSAIVK IKPNKGKYHI ENENFFDDFL RAIFQHRNKS DATA SEQUENCE VRKALIDSSK ELNYNKDEMK KILEDFLNTN SEIKNLINEK VFKLSVKDIV DATA SEQUENCE NLSNEFYRFL QNR 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.784 176.000 -0.361 0.000 1.003 10 Q CA 0.000 55.687 55.803 -0.193 0.000 1.022 10 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 11 C N 3.473 122.678 119.300 -0.158 0.000 2.256 11 C HA 0.553 5.011 4.460 -0.004 0.000 0.333 11 C C 0.120 175.239 174.990 0.214 0.000 1.183 11 C CA -0.521 58.430 59.018 -0.112 0.000 1.692 11 C CB -1.384 26.232 27.740 -0.207 0.000 2.274 11 C HN 0.445 nan 8.230 nan 0.000 0.509 12 F N 3.014 123.048 119.950 0.139 0.000 2.399 12 F HA 0.368 4.892 4.527 -0.005 0.000 0.342 12 F C 0.361 176.295 175.800 0.223 0.000 1.106 12 F CA -1.389 56.700 58.000 0.148 0.000 1.196 12 F CB 0.406 39.447 39.000 0.068 0.000 1.163 12 F HN 0.309 nan 8.300 nan 0.000 0.547 13 L N 5.733 127.147 121.223 0.318 0.000 2.385 13 L HA 0.241 4.579 4.340 -0.004 0.000 0.281 13 L C 0.697 177.562 176.870 -0.008 0.000 1.106 13 L CA 0.384 55.220 54.840 -0.007 0.000 0.856 13 L CB -0.216 41.792 42.059 -0.085 0.000 1.186 13 L HN 0.627 nan 8.230 nan 0.000 0.453 14 I N -0.233 120.320 120.570 -0.028 0.000 4.057 14 I HA 0.339 4.506 4.170 -0.004 0.000 0.334 14 I C 0.106 176.216 176.117 -0.013 0.000 1.308 14 I CA -0.137 61.172 61.300 0.015 0.000 1.125 14 I CB 0.242 38.287 38.000 0.075 0.000 1.034 14 I HN 0.415 nan 8.210 nan 0.000 0.401 15 D N 2.911 123.291 120.400 -0.033 0.000 2.347 15 D HA 0.274 4.912 4.640 -0.004 0.000 0.235 15 D C 1.267 177.575 176.300 0.014 0.000 1.149 15 D CA 0.219 54.233 54.000 0.023 0.000 0.850 15 D CB 2.035 42.920 40.800 0.141 0.000 1.061 15 D HN 0.263 nan 8.370 nan 0.000 0.487 16 K N 3.752 124.138 120.400 -0.023 0.000 2.280 16 K HA -0.142 4.175 4.320 -0.004 0.000 0.202 16 K C 1.451 178.006 176.600 -0.075 0.000 1.047 16 K CA 0.977 57.240 56.287 -0.041 0.000 0.942 16 K CB -0.654 31.821 32.500 -0.042 0.000 0.739 16 K HN 0.493 nan 8.250 nan 0.000 0.457 17 N N -0.338 118.281 118.700 -0.134 0.000 2.166 17 N HA -0.069 4.669 4.740 -0.004 0.000 0.186 17 N C 1.548 176.842 175.510 -0.360 0.000 1.019 17 N CA 1.564 54.447 53.050 -0.278 0.000 0.856 17 N CB -0.251 37.996 38.487 -0.400 0.000 0.993 17 N HN 0.501 nan 8.380 nan 0.000 0.426 18 F N 0.950 120.850 119.950 -0.084 0.000 2.234 18 F HA 0.002 4.528 4.527 -0.003 0.000 0.296 18 F C 2.426 178.181 175.800 -0.076 0.000 1.089 18 F CA 0.215 58.164 58.000 -0.085 0.000 1.343 18 F CB -0.780 38.137 39.000 -0.138 0.000 1.040 18 F HN -0.224 nan 8.300 nan 0.000 0.498 19 V N 0.608 120.559 119.914 0.061 0.000 2.282 19 V HA -0.350 3.768 4.120 -0.004 0.000 0.249 19 V C 2.181 178.267 176.094 -0.014 0.000 1.057 19 V CA 2.158 64.460 62.300 0.004 0.000 1.032 19 V CB -0.713 31.093 31.823 -0.029 0.000 0.645 19 V HN 0.327 nan 8.190 nan 0.000 0.447 20 N N 0.033 118.711 118.700 -0.038 0.000 2.104 20 N HA -0.189 4.548 4.740 -0.004 0.000 0.190 20 N C 1.836 177.327 175.510 -0.032 0.000 1.024 20 N CA 1.526 54.549 53.050 -0.045 0.000 0.853 20 N CB -0.367 38.080 38.487 -0.067 0.000 1.008 20 N HN 0.499 nan 8.380 nan 0.000 0.424 21 K N 0.548 120.931 120.400 -0.030 0.000 2.057 21 K HA 0.015 4.332 4.320 -0.004 0.000 0.207 21 K C 1.940 178.560 176.600 0.033 0.000 1.049 21 K CA 1.222 57.509 56.287 0.001 0.000 0.931 21 K CB -0.106 32.406 32.500 0.019 0.000 0.714 21 K HN 0.142 nan 8.250 nan 0.000 0.440 22 A N 0.233 123.081 122.820 0.045 0.000 1.877 22 A HA -0.113 4.204 4.320 -0.004 0.000 0.216 22 A C 2.230 179.821 177.584 0.011 0.000 1.186 22 A CA 1.590 53.650 52.037 0.037 0.000 0.620 22 A CB -0.640 18.378 19.000 0.031 0.000 0.822 22 A HN 0.137 nan 8.150 nan 0.000 0.443 23 V N 0.283 120.194 119.914 -0.005 0.000 2.295 23 V HA -0.229 3.889 4.120 -0.004 0.000 0.246 23 V C 2.660 178.749 176.094 -0.007 0.000 1.049 23 V CA 2.150 64.440 62.300 -0.017 0.000 1.024 23 V CB -0.699 31.106 31.823 -0.031 0.000 0.648 23 V HN 0.666 nan 8.190 nan 0.000 0.447 24 E N 0.258 120.456 120.200 -0.005 0.000 2.097 24 E HA -0.260 4.088 4.350 -0.004 0.000 0.196 24 E C 2.457 179.064 176.600 0.013 0.000 1.000 24 E CA 1.843 58.244 56.400 0.001 0.000 0.804 24 E CB -0.260 29.438 29.700 -0.004 0.000 0.740 24 E HN 0.521 nan 8.360 nan 0.000 0.454 25 S N -0.532 115.181 115.700 0.021 0.000 2.423 25 S HA -0.031 4.437 4.470 -0.004 0.000 0.231 25 S C 1.829 176.450 174.600 0.035 0.000 1.014 25 S CA 1.035 59.255 58.200 0.034 0.000 0.965 25 S CB -0.154 63.075 63.200 0.048 0.000 0.785 25 S HN 0.381 nan 8.310 nan 0.000 0.495 26 A N 1.250 124.085 122.820 0.024 0.000 2.206 26 A HA 0.161 4.479 4.320 -0.004 0.000 0.211 26 A C 0.980 178.580 177.584 0.027 0.000 1.158 26 A CA 0.764 52.815 52.037 0.023 0.000 0.761 26 A CB -0.712 18.291 19.000 0.005 0.000 0.801 26 A HN 0.644 nan 8.150 nan 0.000 0.473 27 N N -0.663 118.051 118.700 0.023 0.000 2.705 27 N HA -0.146 4.592 4.740 -0.004 0.000 0.255 27 N C -0.532 174.989 175.510 0.020 0.000 1.008 27 N CA 0.551 53.614 53.050 0.022 0.000 0.742 27 N CB -1.845 36.660 38.487 0.029 0.000 0.906 27 N HN 0.525 nan 8.380 nan 0.000 0.541 28 L N -0.037 121.193 121.223 0.011 0.000 2.426 28 L HA 0.337 4.674 4.340 -0.004 0.000 0.271 28 L C 1.351 178.225 176.870 0.008 0.000 1.169 28 L CA 0.249 55.095 54.840 0.009 0.000 0.836 28 L CB 0.902 42.959 42.059 -0.004 0.000 1.112 28 L HN 0.458 nan 8.230 nan 0.000 0.465 29 T N -1.863 112.697 114.554 0.011 0.000 2.838 29 T HA 0.333 4.681 4.350 -0.004 0.000 0.292 29 T C 0.464 175.168 174.700 0.007 0.000 1.113 29 T CA -1.021 61.084 62.100 0.009 0.000 1.008 29 T CB 1.702 70.578 68.868 0.013 0.000 1.259 29 T HN 0.322 nan 8.240 nan 0.000 0.520 30 K N 0.440 120.844 120.400 0.007 0.000 2.555 30 K HA 0.031 4.348 4.320 -0.004 0.000 0.193 30 K C 0.226 176.832 176.600 0.009 0.000 1.032 30 K CA 0.502 56.792 56.287 0.005 0.000 1.004 30 K CB -0.196 32.307 32.500 0.006 0.000 0.804 30 K HN 0.532 nan 8.250 nan 0.000 0.496 31 D N 0.434 120.842 120.400 0.014 0.000 2.379 31 D HA 0.006 4.644 4.640 -0.004 0.000 0.208 31 D C -0.157 176.160 176.300 0.028 0.000 1.065 31 D CA 0.211 54.222 54.000 0.019 0.000 0.848 31 D CB 0.447 41.258 40.800 0.018 0.000 0.949 31 D HN 0.056 nan 8.370 nan 0.000 0.509 32 D N 0.506 120.924 120.400 0.029 0.000 2.302 32 D HA 0.193 4.830 4.640 -0.004 0.000 0.248 32 D C 0.022 176.352 176.300 0.050 0.000 1.094 32 D CA -0.155 53.872 54.000 0.046 0.000 0.897 32 D CB 2.444 43.269 40.800 0.043 0.000 1.200 32 D HN -0.241 nan 8.370 nan 0.000 0.429 33 V N 2.461 122.430 119.914 0.093 0.000 2.409 33 V HA 0.273 4.391 4.120 -0.004 0.000 0.291 33 V C 0.063 176.266 176.094 0.182 0.000 1.020 33 V CA -0.770 61.602 62.300 0.119 0.000 0.848 33 V CB 1.887 33.816 31.823 0.176 0.000 0.990 33 V HN 0.240 nan 8.190 nan 0.000 0.430 34 V N 5.998 125.972 119.914 0.100 0.000 2.435 34 V HA 0.462 4.580 4.120 -0.004 0.000 0.290 34 V C -0.278 175.829 176.094 0.021 0.000 1.030 34 V CA -0.679 61.657 62.300 0.060 0.000 0.881 34 V CB 1.772 33.584 31.823 -0.017 0.000 0.983 34 V HN 0.676 nan 8.190 nan 0.000 0.445 35 L N 4.514 125.666 121.223 -0.117 0.000 2.275 35 L HA 0.549 4.886 4.340 -0.004 0.000 0.288 35 L C -0.076 176.648 176.870 -0.244 0.000 1.046 35 L CA 0.384 55.038 54.840 -0.309 0.000 0.805 35 L CB 1.101 42.608 42.059 -0.921 0.000 1.193 35 L HN 0.824 nan 8.230 nan 0.000 0.426 36 E N 5.066 125.153 120.200 -0.188 0.000 2.183 36 E HA 0.385 4.733 4.350 -0.004 0.000 0.271 36 E C -1.268 175.224 176.600 -0.181 0.000 0.919 36 E CA -0.855 55.439 56.400 -0.176 0.000 0.781 36 E CB 1.204 30.813 29.700 -0.151 0.000 1.140 36 E HN 0.533 nan 8.360 nan 0.000 0.402 37 I N 3.604 124.071 120.570 -0.172 0.000 2.312 37 I HA 0.396 4.564 4.170 -0.004 0.000 0.290 37 I C 0.551 176.596 176.117 -0.121 0.000 1.008 37 I CA 0.117 61.329 61.300 -0.148 0.000 1.226 37 I CB 0.019 37.933 38.000 -0.144 0.000 1.371 37 I HN 0.764 nan 8.210 nan 0.000 0.468 38 G N 4.936 113.672 108.800 -0.107 0.000 3.019 38 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.686 38 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.686 38 G C -0.103 174.723 174.900 -0.124 0.000 1.056 38 G CA -0.345 44.705 45.100 -0.082 0.000 0.774 38 G HN 0.600 nan 8.290 nan 0.000 0.583 39 L N 3.231 124.377 121.223 -0.129 0.000 2.200 39 L HA 0.555 4.892 4.340 -0.004 0.000 0.200 39 L C 2.350 179.029 176.870 -0.318 0.000 1.072 39 L CA 2.987 57.719 54.840 -0.180 0.000 0.787 39 L CB -0.819 41.169 42.059 -0.119 0.000 0.957 39 L HN 2.693 nan 8.230 nan 0.000 0.459 40 G N 0.123 108.644 108.800 -0.466 0.000 2.596 40 G HA2 -0.390 3.568 3.960 -0.004 0.000 0.295 40 G HA3 -0.390 3.568 3.960 -0.004 0.000 0.295 40 G C 0.849 175.102 174.900 -1.078 0.000 1.240 40 G CA 0.465 44.820 45.100 -1.241 0.000 0.985 40 G HN 0.287 nan 8.290 nan 0.000 0.555 41 K N 2.113 121.828 120.400 -1.142 0.000 2.486 41 K HA 0.207 4.525 4.320 -0.004 0.000 0.194 41 K C 1.903 178.172 176.600 -0.551 0.000 1.033 41 K CA 1.322 56.999 56.287 -1.015 0.000 1.004 41 K CB -0.170 31.944 32.500 -0.643 0.000 0.798 41 K HN 2.107 nan 8.250 nan 0.000 0.495 42 G N 1.747 110.311 108.800 -0.393 0.000 2.136 42 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.242 42 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.242 42 G C 0.834 175.634 174.900 -0.167 0.000 0.989 42 G CA 0.302 45.273 45.100 -0.216 0.000 0.682 42 G HN 0.299 nan 8.290 nan 0.000 0.522 43 I N -0.609 119.852 120.570 -0.181 0.000 2.202 43 I HA -0.091 4.077 4.170 -0.004 0.000 0.242 43 I C 2.642 178.690 176.117 -0.115 0.000 1.091 43 I CA 1.475 62.702 61.300 -0.121 0.000 1.368 43 I CB -0.257 37.681 38.000 -0.103 0.000 1.058 43 I HN 0.322 nan 8.210 nan 0.000 0.410 44 L N 0.484 121.632 121.223 -0.125 0.000 2.046 44 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 44 L C 2.471 179.256 176.870 -0.141 0.000 1.077 44 L CA 2.125 56.896 54.840 -0.116 0.000 0.747 44 L CB -1.048 40.947 42.059 -0.106 0.000 0.896 44 L HN 0.180 nan 8.230 nan 0.000 0.432 45 T N -0.608 113.849 114.554 -0.161 0.000 2.699 45 T HA -0.281 4.066 4.350 -0.004 0.000 0.268 45 T C 1.715 176.269 174.700 -0.243 0.000 1.036 45 T CA 1.786 63.776 62.100 -0.183 0.000 1.147 45 T CB -0.289 68.477 68.868 -0.170 0.000 0.862 45 T HN 0.562 nan 8.240 nan 0.000 0.446 46 E N 0.640 120.695 120.200 -0.241 0.000 2.077 46 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 46 E C 2.173 178.558 176.600 -0.358 0.000 0.989 46 E CA 1.010 57.188 56.400 -0.369 0.000 0.800 46 E CB 0.051 29.654 29.700 -0.161 0.000 0.746 46 E HN 0.299 nan 8.360 nan 0.000 0.452 47 E N 0.541 120.619 120.200 -0.203 0.000 2.106 47 E HA -0.138 4.210 4.350 -0.004 0.000 0.192 47 E C 2.290 178.798 176.600 -0.153 0.000 0.984 47 E CA 0.710 57.023 56.400 -0.145 0.000 0.806 47 E CB -0.180 29.463 29.700 -0.095 0.000 0.750 47 E HN 0.418 nan 8.360 nan 0.000 0.458 48 L N 0.374 121.497 121.223 -0.166 0.000 2.046 48 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 48 L C 2.543 179.306 176.870 -0.178 0.000 1.077 48 L CA 1.183 55.936 54.840 -0.146 0.000 0.747 48 L CB -0.634 41.342 42.059 -0.137 0.000 0.896 48 L HN 0.046 nan 8.230 nan 0.000 0.432 49 A N 0.356 123.004 122.820 -0.287 0.000 1.902 49 A HA -0.219 4.099 4.320 -0.004 0.000 0.217 49 A C 2.334 179.768 177.584 -0.249 0.000 1.181 49 A CA 1.697 53.528 52.037 -0.343 0.000 0.623 49 A CB -0.382 18.219 19.000 -0.666 0.000 0.818 49 A HN 0.314 nan 8.150 nan 0.000 0.443 50 K N -0.494 119.745 120.400 -0.269 0.000 2.103 50 K HA -0.122 4.195 4.320 -0.004 0.000 0.207 50 K C 1.290 177.869 176.600 -0.035 0.000 1.048 50 K CA 1.532 57.778 56.287 -0.069 0.000 0.930 50 K CB -0.125 32.351 32.500 -0.039 0.000 0.716 50 K HN 0.464 nan 8.250 nan 0.000 0.444 51 N N -0.669 117.995 118.700 -0.061 0.000 2.348 51 N HA 0.074 4.812 4.740 -0.004 0.000 0.183 51 N C -0.027 175.467 175.510 -0.028 0.000 1.094 51 N CA 0.156 53.185 53.050 -0.034 0.000 0.885 51 N CB 0.815 39.281 38.487 -0.035 0.000 1.065 51 N HN 0.038 nan 8.380 nan 0.000 0.472 52 A N 0.796 123.591 122.820 -0.043 0.000 2.281 52 A HA 0.333 4.651 4.320 -0.004 0.000 0.329 52 A C 1.253 178.820 177.584 -0.029 0.000 1.122 52 A CA -0.470 51.549 52.037 -0.030 0.000 0.850 52 A CB 1.692 20.670 19.000 -0.037 0.000 1.207 52 A HN -0.024 nan 8.150 nan 0.000 0.495 53 K N -0.363 120.028 120.400 -0.016 0.000 2.032 53 K HA -0.119 4.198 4.320 -0.004 0.000 0.209 53 K C 0.486 177.059 176.600 -0.045 0.000 1.048 53 K CA 2.020 58.296 56.287 -0.018 0.000 0.927 53 K CB -0.068 32.429 32.500 -0.004 0.000 0.712 53 K HN 0.618 nan 8.250 nan 0.000 0.441 54 K N -0.702 119.656 120.400 -0.071 0.000 2.578 54 K HA 0.229 4.547 4.320 -0.004 0.000 0.269 54 K C -2.188 174.309 176.600 -0.172 0.000 0.941 54 K CA -0.763 55.439 56.287 -0.142 0.000 0.847 54 K CB 2.261 34.646 32.500 -0.192 0.000 1.397 54 K HN -0.099 nan 8.250 nan 0.000 0.422 55 V N 4.459 124.233 119.914 -0.232 0.000 2.531 55 V HA 0.540 4.658 4.120 -0.004 0.000 0.301 55 V C -1.770 174.153 176.094 -0.285 0.000 1.034 55 V CA -0.449 61.729 62.300 -0.203 0.000 0.865 55 V CB 1.162 32.888 31.823 -0.162 0.000 0.995 55 V HN 0.715 nan 8.190 nan 0.000 0.424 56 Y N 4.634 124.860 120.300 -0.122 0.000 2.320 56 Y HA 0.638 5.186 4.550 -0.003 0.000 0.334 56 Y C 0.224 176.003 175.900 -0.202 0.000 1.055 56 Y CA -0.561 57.447 58.100 -0.153 0.000 1.143 56 Y CB 1.972 40.338 38.460 -0.157 0.000 1.193 56 Y HN 0.418 nan 8.280 nan 0.000 0.477 57 V N 5.608 125.482 119.914 -0.067 0.000 2.378 57 V HA 0.358 4.476 4.120 -0.004 0.000 0.288 57 V C -0.170 175.802 176.094 -0.204 0.000 1.016 57 V CA -0.943 61.260 62.300 -0.161 0.000 0.840 57 V CB 1.218 32.913 31.823 -0.213 0.000 0.994 57 V HN 0.594 nan 8.190 nan 0.000 0.431 58 I N 4.246 124.709 120.570 -0.178 0.000 2.312 58 I HA 0.502 4.669 4.170 -0.004 0.000 0.291 58 I C -0.088 175.944 176.117 -0.142 0.000 1.031 58 I CA -0.074 61.128 61.300 -0.164 0.000 1.293 58 I CB 1.215 39.136 38.000 -0.131 0.000 1.403 58 I HN 0.614 nan 8.210 nan 0.000 0.484 59 E N 6.220 126.335 120.200 -0.142 0.000 2.246 59 E HA 0.318 4.666 4.350 -0.004 0.000 0.266 59 E C -0.219 176.479 176.600 0.163 0.000 0.880 59 E CA -0.460 55.927 56.400 -0.022 0.000 0.762 59 E CB 1.867 31.515 29.700 -0.088 0.000 1.180 59 E HN 0.606 nan 8.360 nan 0.000 0.416 60 I N 2.161 122.822 120.570 0.152 0.000 2.876 60 I HA 0.083 4.251 4.170 -0.004 0.000 0.264 60 I C -0.022 176.214 176.117 0.199 0.000 1.204 60 I CA 0.485 61.882 61.300 0.161 0.000 1.485 60 I CB 0.536 38.585 38.000 0.082 0.000 1.103 60 I HN 0.432 nan 8.210 nan 0.000 0.446 61 D N 1.148 121.693 120.400 0.241 0.000 2.443 61 D HA 0.098 4.735 4.640 -0.004 0.000 0.221 61 D C 0.804 177.219 176.300 0.192 0.000 1.097 61 D CA -0.079 54.033 54.000 0.187 0.000 0.865 61 D CB 0.990 41.896 40.800 0.177 0.000 1.034 61 D HN 0.031 nan 8.370 nan 0.000 0.511 62 K N 0.995 121.382 120.400 -0.022 0.000 2.362 62 K HA -0.053 4.264 4.320 -0.004 0.000 0.200 62 K C 1.583 178.023 176.600 -0.267 0.000 1.046 62 K CA 0.541 56.586 56.287 -0.403 0.000 0.952 62 K CB 0.251 32.455 32.500 -0.494 0.000 0.753 62 K HN 0.304 nan 8.250 nan 0.000 0.466 63 S N 1.411 117.071 115.700 -0.067 0.000 2.442 63 S HA -0.078 4.389 4.470 -0.004 0.000 0.236 63 S C 1.573 176.202 174.600 0.048 0.000 1.007 63 S CA 0.820 59.010 58.200 -0.017 0.000 0.965 63 S CB -0.136 63.085 63.200 0.034 0.000 0.773 63 S HN 0.275 nan 8.310 nan 0.000 0.504 64 L N 1.143 122.464 121.223 0.163 0.000 2.599 64 L HA 0.115 4.452 4.340 -0.004 0.000 0.230 64 L C 2.294 179.355 176.870 0.319 0.000 1.141 64 L CA 0.249 55.283 54.840 0.323 0.000 0.877 64 L CB -0.437 41.880 42.059 0.430 0.000 1.009 64 L HN 0.323 nan 8.230 nan 0.000 0.447 65 E N 1.258 121.552 120.200 0.156 0.000 2.086 65 E HA -0.245 4.102 4.350 -0.004 0.000 0.200 65 E C -0.605 176.065 176.600 0.116 0.000 1.012 65 E CA 1.764 58.267 56.400 0.170 0.000 0.812 65 E CB -0.485 29.151 29.700 -0.106 0.000 0.743 65 E HN 0.293 nan 8.360 nan 0.000 0.453 66 P HA -0.202 nan 4.420 nan 0.000 0.216 66 P C 0.546 177.779 177.300 -0.111 0.000 1.154 66 P CA 1.507 64.526 63.100 -0.135 0.000 0.865 66 P CB -0.156 31.366 31.700 -0.298 0.000 0.789 67 Y N -0.534 119.820 120.300 0.090 0.000 2.200 67 Y HA -0.082 4.465 4.550 -0.005 0.000 0.290 67 Y C 2.617 178.561 175.900 0.074 0.000 1.137 67 Y CA 1.002 59.142 58.100 0.067 0.000 1.163 67 Y CB -1.651 36.832 38.460 0.038 0.000 0.988 67 Y HN -0.096 nan 8.280 nan 0.000 0.518 68 A N 0.704 123.684 122.820 0.266 0.000 1.858 68 A HA -0.227 4.091 4.320 -0.004 0.000 0.216 68 A C 2.149 179.826 177.584 0.155 0.000 1.190 68 A CA 1.994 54.148 52.037 0.195 0.000 0.617 68 A CB -0.866 18.306 19.000 0.287 0.000 0.827 68 A HN 0.439 nan 8.150 nan 0.000 0.443 69 N N 0.139 118.930 118.700 0.152 0.000 2.061 69 N HA -0.202 4.536 4.740 -0.004 0.000 0.193 69 N C 1.895 177.451 175.510 0.078 0.000 1.030 69 N CA 2.486 55.597 53.050 0.102 0.000 0.856 69 N CB -0.624 37.905 38.487 0.070 0.000 1.023 69 N HN 0.647 nan 8.380 nan 0.000 0.424 70 K N 1.322 121.769 120.400 0.078 0.000 2.147 70 K HA 0.023 4.340 4.320 -0.004 0.000 0.205 70 K C 2.347 179.004 176.600 0.094 0.000 1.049 70 K CA 0.882 57.212 56.287 0.072 0.000 0.936 70 K CB -0.954 31.593 32.500 0.078 0.000 0.722 70 K HN 0.190 nan 8.250 nan 0.000 0.446 71 L N 0.146 121.446 121.223 0.128 0.000 2.072 71 L HA -0.115 4.222 4.340 -0.004 0.000 0.205 71 L C 2.585 179.560 176.870 0.175 0.000 1.079 71 L CA 1.342 56.288 54.840 0.176 0.000 0.752 71 L CB -0.093 42.051 42.059 0.142 0.000 0.906 71 L HN 0.337 nan 8.230 nan 0.000 0.436 72 K N -0.388 120.078 120.400 0.109 0.000 2.362 72 K HA -0.158 4.160 4.320 -0.004 0.000 0.200 72 K C 1.708 178.334 176.600 0.043 0.000 1.046 72 K CA 0.646 56.981 56.287 0.080 0.000 0.952 72 K CB 0.053 32.591 32.500 0.062 0.000 0.753 72 K HN 0.102 nan 8.250 nan 0.000 0.466 73 E N 0.564 120.780 120.200 0.028 0.000 2.285 73 E HA -0.009 4.339 4.350 -0.004 0.000 0.194 73 E C 1.413 177.968 176.600 -0.075 0.000 0.997 73 E CA 0.677 57.069 56.400 -0.013 0.000 0.845 73 E CB 0.193 29.889 29.700 -0.006 0.000 0.782 73 E HN 0.250 nan 8.360 nan 0.000 0.491 74 L N -1.782 119.365 121.223 -0.126 0.000 2.500 74 L HA 0.198 4.535 4.340 -0.004 0.000 0.219 74 L C -0.237 176.260 176.870 -0.622 0.000 1.057 74 L CA 0.062 54.666 54.840 -0.394 0.000 0.854 74 L CB 0.305 42.062 42.059 -0.504 0.000 1.078 74 L HN -0.040 nan 8.230 nan 0.000 0.480 75 Y N 0.323 120.615 120.300 -0.014 0.000 2.376 75 Y HA 0.206 4.753 4.550 -0.006 0.000 0.340 75 Y C 0.571 176.455 175.900 -0.027 0.000 0.965 75 Y CA -1.364 56.722 58.100 -0.023 0.000 1.078 75 Y CB 0.855 39.297 38.460 -0.031 0.000 1.193 75 Y HN -0.012 nan 8.280 nan 0.000 0.452 76 N N -0.296 118.465 118.700 0.101 0.000 2.336 76 N HA -0.069 4.669 4.740 -0.004 0.000 0.189 76 N C -0.083 175.441 175.510 0.024 0.000 1.113 76 N CA 0.160 53.237 53.050 0.044 0.000 0.858 76 N CB -0.029 38.468 38.487 0.017 0.000 0.970 76 N HN 0.557 nan 8.380 nan 0.000 0.471 77 N N 0.685 119.405 118.700 0.033 0.000 2.328 77 N HA 0.142 4.879 4.740 -0.004 0.000 0.247 77 N C -0.832 174.622 175.510 -0.093 0.000 1.165 77 N CA -0.360 52.669 53.050 -0.036 0.000 0.873 77 N CB 0.071 38.540 38.487 -0.030 0.000 1.125 77 N HN 0.253 nan 8.380 nan 0.000 0.513 78 I N 0.313 120.841 120.570 -0.070 0.000 2.378 78 I HA 0.286 4.453 4.170 -0.004 0.000 0.291 78 I C -0.302 175.743 176.117 -0.121 0.000 0.992 78 I CA -0.736 60.497 61.300 -0.113 0.000 1.154 78 I CB 1.922 39.881 38.000 -0.069 0.000 1.315 78 I HN 0.064 nan 8.210 nan 0.000 0.448 79 E N 7.044 127.137 120.200 -0.179 0.000 2.199 79 E HA 0.450 4.798 4.350 -0.004 0.000 0.265 79 E C -1.235 175.293 176.600 -0.120 0.000 0.882 79 E CA -0.727 55.600 56.400 -0.122 0.000 0.759 79 E CB 1.476 31.107 29.700 -0.114 0.000 1.148 79 E HN 0.391 nan 8.360 nan 0.000 0.412 80 I N 5.528 125.987 120.570 -0.184 0.000 2.385 80 I HA 0.320 4.488 4.170 -0.004 0.000 0.294 80 I C 0.096 175.972 176.117 -0.401 0.000 0.988 80 I CA -0.671 60.382 61.300 -0.412 0.000 1.265 80 I CB 1.015 38.561 38.000 -0.756 0.000 1.388 80 I HN 0.586 nan 8.210 nan 0.000 0.480 81 I N 5.388 125.727 120.570 -0.386 0.000 2.354 81 I HA 0.219 4.386 4.170 -0.004 0.000 0.286 81 I C -0.862 175.088 176.117 -0.278 0.000 1.007 81 I CA -0.451 60.710 61.300 -0.232 0.000 1.167 81 I CB 0.830 38.767 38.000 -0.106 0.000 1.320 81 I HN 0.452 nan 8.210 nan 0.000 0.458 82 W N 6.215 127.525 121.300 0.018 0.000 2.388 82 W HA 0.600 5.258 4.660 -0.005 0.000 0.308 82 W C 0.833 177.356 176.519 0.006 0.000 1.263 82 W CA 0.155 57.507 57.345 0.013 0.000 1.286 82 W CB 1.039 30.509 29.460 0.016 0.000 1.294 82 W HN 0.646 nan 8.180 nan 0.000 0.493 83 G N 2.183 111.104 108.800 0.201 0.000 2.324 83 G HA2 0.093 4.050 3.960 -0.004 0.000 0.293 83 G HA3 0.093 4.050 3.960 -0.004 0.000 0.293 83 G C -2.179 172.760 174.900 0.066 0.000 1.297 83 G CA -1.119 44.051 45.100 0.116 0.000 0.853 83 G HN 0.189 nan 8.290 nan 0.000 0.535 84 D N 0.322 120.746 120.400 0.040 0.000 2.280 84 D HA 0.578 5.216 4.640 -0.004 0.000 0.243 84 D C 1.342 177.643 176.300 0.000 0.000 1.129 84 D CA 0.371 54.382 54.000 0.019 0.000 0.848 84 D CB 1.464 42.274 40.800 0.017 0.000 1.107 84 D HN 0.704 nan 8.370 nan 0.000 0.471 85 A N 4.313 127.123 122.820 -0.017 0.000 2.070 85 A HA -0.097 4.221 4.320 -0.004 0.000 0.220 85 A C 2.135 179.710 177.584 -0.016 0.000 1.159 85 A CA 0.818 52.835 52.037 -0.034 0.000 0.656 85 A CB -0.376 18.588 19.000 -0.059 0.000 0.800 85 A HN 0.734 nan 8.150 nan 0.000 0.453 86 L N -1.772 119.447 121.223 -0.005 0.000 2.395 86 L HA -0.045 4.293 4.340 -0.004 0.000 0.218 86 L C 2.205 179.085 176.870 0.017 0.000 1.130 86 L CA 1.042 55.888 54.840 0.010 0.000 0.826 86 L CB -0.148 41.916 42.059 0.009 0.000 0.941 86 L HN 0.331 nan 8.230 nan 0.000 0.451 87 K N -1.011 119.396 120.400 0.012 0.000 2.335 87 K HA 0.132 4.450 4.320 -0.004 0.000 0.195 87 K C 0.468 177.077 176.600 0.015 0.000 1.058 87 K CA -0.080 56.217 56.287 0.016 0.000 0.988 87 K CB 0.727 33.236 32.500 0.016 0.000 0.880 87 K HN -0.074 nan 8.250 nan 0.000 0.513 88 V N 3.105 123.023 119.914 0.006 0.000 2.585 88 V HA -0.063 4.054 4.120 -0.004 0.000 0.296 88 V C 0.064 176.161 176.094 0.006 0.000 1.035 88 V CA -0.093 62.206 62.300 -0.002 0.000 1.084 88 V CB 0.704 32.511 31.823 -0.026 0.000 0.953 88 V HN 0.194 nan 8.190 nan 0.000 0.483 89 D N 4.474 124.879 120.400 0.009 0.000 2.416 89 D HA 0.124 4.762 4.640 -0.004 0.000 0.240 89 D C 1.057 177.371 176.300 0.023 0.000 1.250 89 D CA 0.103 54.115 54.000 0.020 0.000 0.967 89 D CB 0.558 41.369 40.800 0.018 0.000 1.059 89 D HN 0.484 nan 8.370 nan 0.000 0.512 90 L N 2.846 124.099 121.223 0.051 0.000 2.265 90 L HA -0.160 4.177 4.340 -0.004 0.000 0.215 90 L C 1.781 178.726 176.870 0.125 0.000 1.117 90 L CA 0.425 55.331 54.840 0.109 0.000 0.782 90 L CB -0.356 41.814 42.059 0.185 0.000 0.914 90 L HN 0.319 nan 8.230 nan 0.000 0.441 91 N N 0.388 119.130 118.700 0.070 0.000 2.272 91 N HA -0.146 4.591 4.740 -0.004 0.000 0.185 91 N C 1.495 177.017 175.510 0.021 0.000 1.014 91 N CA 1.039 54.111 53.050 0.038 0.000 0.870 91 N CB -0.108 38.395 38.487 0.027 0.000 0.975 91 N HN 0.324 nan 8.380 nan 0.000 0.433 92 K N 0.425 120.836 120.400 0.017 0.000 2.487 92 K HA 0.168 4.486 4.320 -0.004 0.000 0.192 92 K C 0.362 176.949 176.600 -0.021 0.000 1.027 92 K CA 0.084 56.372 56.287 0.001 0.000 1.054 92 K CB 0.365 32.863 32.500 -0.003 0.000 0.824 92 K HN 0.221 nan 8.250 nan 0.000 0.510 93 L N 1.453 122.669 121.223 -0.012 0.000 2.334 93 L HA 0.307 4.645 4.340 -0.004 0.000 0.276 93 L C -0.462 176.452 176.870 0.074 0.000 1.014 93 L CA -0.758 54.041 54.840 -0.069 0.000 0.815 93 L CB 1.576 43.519 42.059 -0.193 0.000 1.268 93 L HN -0.137 nan 8.230 nan 0.000 0.428 94 D N 3.997 124.464 120.400 0.112 0.000 2.414 94 D HA 0.531 5.168 4.640 -0.004 0.000 0.232 94 D C -0.852 175.635 176.300 0.312 0.000 1.070 94 D CA 0.143 54.213 54.000 0.117 0.000 0.839 94 D CB 1.568 42.429 40.800 0.102 0.000 1.079 94 D HN 0.269 nan 8.370 nan 0.000 0.521 95 F N -0.042 119.971 119.950 0.105 0.000 2.668 95 F HA 0.413 4.938 4.527 -0.004 0.000 0.309 95 F C 0.251 176.113 175.800 0.105 0.000 1.117 95 F CA -1.054 57.026 58.000 0.134 0.000 0.951 95 F CB 1.052 40.137 39.000 0.142 0.000 1.323 95 F HN -0.010 nan 8.300 nan 0.000 0.451 96 N N -0.025 118.797 118.700 0.203 0.000 2.181 96 N HA 0.245 4.983 4.740 -0.004 0.000 0.207 96 N C -0.770 174.897 175.510 0.262 0.000 1.182 96 N CA -0.121 53.002 53.050 0.123 0.000 0.893 96 N CB 0.703 39.237 38.487 0.079 0.000 1.032 96 N HN 0.714 nan 8.380 nan 0.000 0.513 97 K N 0.107 120.714 120.400 0.346 0.000 2.508 97 K HA 0.568 4.885 4.320 -0.004 0.000 0.260 97 K C -1.557 175.119 176.600 0.126 0.000 0.949 97 K CA -0.811 55.604 56.287 0.213 0.000 0.834 97 K CB 3.337 35.907 32.500 0.116 0.000 1.365 97 K HN -0.199 nan 8.250 nan 0.000 0.437 98 V N 1.840 121.697 119.914 -0.095 0.000 2.531 98 V HA 0.483 4.601 4.120 -0.004 0.000 0.301 98 V C -0.935 175.043 176.094 -0.193 0.000 1.034 98 V CA -0.898 61.268 62.300 -0.223 0.000 0.865 98 V CB 1.735 33.311 31.823 -0.413 0.000 0.995 98 V HN 0.459 nan 8.190 nan 0.000 0.424 99 V N 3.125 122.944 119.914 -0.158 0.000 2.569 99 V HA 0.964 5.082 4.120 -0.004 0.000 0.301 99 V C -0.072 175.939 176.094 -0.137 0.000 1.044 99 V CA -0.297 61.928 62.300 -0.126 0.000 0.874 99 V CB 1.566 33.338 31.823 -0.085 0.000 1.002 99 V HN 1.170 nan 8.190 nan 0.000 0.424 100 A N 3.505 126.242 122.820 -0.138 0.000 2.577 100 A HA 0.713 5.030 4.320 -0.004 0.000 0.297 100 A C -1.078 176.431 177.584 -0.125 0.000 1.060 100 A CA -0.663 51.290 52.037 -0.140 0.000 0.697 100 A CB 1.647 20.544 19.000 -0.171 0.000 1.281 100 A HN 0.738 nan 8.150 nan 0.000 0.402 101 N N 2.166 120.816 118.700 -0.082 0.000 2.602 101 N HA 0.379 5.117 4.740 -0.004 0.000 0.238 101 N C -0.659 174.816 175.510 -0.059 0.000 1.084 101 N CA -0.146 52.885 53.050 -0.033 0.000 0.952 101 N CB -0.370 38.149 38.487 0.054 0.000 1.244 101 N HN 0.569 nan 8.380 nan 0.000 0.512 102 L N 3.219 124.357 121.223 -0.141 0.000 2.456 102 L HA 0.285 4.623 4.340 -0.004 0.000 0.272 102 L C -1.606 175.213 176.870 -0.084 0.000 1.189 102 L CA -1.681 53.063 54.840 -0.159 0.000 0.846 102 L CB 0.148 42.032 42.059 -0.292 0.000 1.111 102 L HN 0.370 nan 8.230 nan 0.000 0.475 103 P HA -0.039 nan 4.420 nan 0.000 0.265 103 P C -0.060 177.157 177.300 -0.139 0.000 1.222 103 P CA -0.069 62.977 63.100 -0.089 0.000 0.767 103 P CB 0.178 31.814 31.700 -0.108 0.000 0.801 104 Y N 2.178 122.404 120.300 -0.123 0.000 2.333 104 Y HA -0.195 4.352 4.550 -0.004 0.000 0.290 104 Y C 2.370 178.183 175.900 -0.146 0.000 1.144 104 Y CA 1.715 59.726 58.100 -0.148 0.000 1.228 104 Y CB -1.739 36.644 38.460 -0.129 0.000 0.985 104 Y HN 0.298 nan 8.280 nan 0.000 0.542 105 Q N 2.624 121.974 119.800 -0.751 0.000 2.291 105 Q HA -0.008 4.330 4.340 -0.004 0.000 0.206 105 Q C 2.006 177.870 176.000 -0.225 0.000 0.976 105 Q CA 2.156 57.664 55.803 -0.493 0.000 0.875 105 Q CB -1.309 27.118 28.738 -0.520 0.000 0.927 105 Q HN 0.992 nan 8.270 nan 0.000 0.450 106 I N -3.789 116.666 120.570 -0.191 0.000 3.883 106 I HA 0.240 4.407 4.170 -0.004 0.000 0.326 106 I C 1.760 177.824 176.117 -0.088 0.000 1.283 106 I CA 0.468 61.704 61.300 -0.107 0.000 1.161 106 I CB 0.391 38.339 38.000 -0.086 0.000 1.012 106 I HN 0.069 nan 8.210 nan 0.000 0.421 107 S N 1.307 116.908 115.700 -0.164 0.000 2.368 107 S HA -0.258 4.209 4.470 -0.004 0.000 0.226 107 S C 2.085 176.647 174.600 -0.064 0.000 1.044 107 S CA 2.324 60.388 58.200 -0.228 0.000 1.062 107 S CB -0.411 62.340 63.200 -0.748 0.000 0.931 107 S HN 0.696 nan 8.310 nan 0.000 0.440 108 S N 1.211 116.927 115.700 0.026 0.000 2.338 108 S HA 0.005 4.473 4.470 -0.004 0.000 0.218 108 S C -0.872 173.927 174.600 0.331 0.000 1.032 108 S CA 1.044 59.450 58.200 0.344 0.000 0.999 108 S CB -1.129 62.329 63.200 0.430 0.000 0.905 108 S HN 0.291 nan 8.310 nan 0.000 0.439 109 P HA -0.051 nan 4.420 nan 0.000 0.215 109 P C 1.438 178.846 177.300 0.180 0.000 1.153 109 P CA 0.720 63.951 63.100 0.219 0.000 0.853 109 P CB -0.082 31.688 31.700 0.117 0.000 0.788 110 I N -0.681 119.948 120.570 0.099 0.000 2.226 110 I HA -0.199 3.969 4.170 -0.004 0.000 0.245 110 I C 1.817 177.979 176.117 0.074 0.000 1.100 110 I CA 1.925 63.262 61.300 0.062 0.000 1.374 110 I CB -1.218 36.780 38.000 -0.003 0.000 1.057 110 I HN -0.079 nan 8.210 nan 0.000 0.413 111 T N 0.548 115.129 114.554 0.045 0.000 2.684 111 T HA -0.185 4.163 4.350 -0.004 0.000 0.267 111 T C 1.684 176.314 174.700 -0.117 0.000 1.036 111 T CA 2.085 64.153 62.100 -0.054 0.000 1.148 111 T CB -0.521 68.235 68.868 -0.187 0.000 0.863 111 T HN 0.244 nan 8.240 nan 0.000 0.436 112 F N 1.348 121.407 119.950 0.181 0.000 2.206 112 F HA 0.150 4.675 4.527 -0.003 0.000 0.298 112 F C 2.364 178.250 175.800 0.144 0.000 1.090 112 F CA 0.538 58.630 58.000 0.152 0.000 1.323 112 F CB -0.400 38.669 39.000 0.114 0.000 1.028 112 F HN 0.036 nan 8.300 nan 0.000 0.492 113 K N 0.913 121.476 120.400 0.271 0.000 2.063 113 K HA -0.173 4.144 4.320 -0.004 0.000 0.208 113 K C 1.989 178.717 176.600 0.214 0.000 1.048 113 K CA 1.367 57.774 56.287 0.200 0.000 0.928 113 K CB -0.332 32.255 32.500 0.145 0.000 0.713 113 K HN 0.284 nan 8.250 nan 0.000 0.442 114 L N 0.667 122.032 121.223 0.236 0.000 2.027 114 L HA -0.170 4.168 4.340 -0.004 0.000 0.206 114 L C 2.448 179.615 176.870 0.495 0.000 1.074 114 L CA 1.101 56.158 54.840 0.363 0.000 0.745 114 L CB -0.357 41.875 42.059 0.289 0.000 0.898 114 L HN 0.198 nan 8.230 nan 0.000 0.433 115 I N -0.047 120.764 120.570 0.402 0.000 2.208 115 I HA -0.353 3.814 4.170 -0.004 0.000 0.245 115 I C 2.697 178.865 176.117 0.086 0.000 1.097 115 I CA 1.431 62.828 61.300 0.162 0.000 1.363 115 I CB -0.288 37.803 38.000 0.152 0.000 1.051 115 I HN 0.246 nan 8.210 nan 0.000 0.413 116 K N 0.928 121.425 120.400 0.161 0.000 2.032 116 K HA -0.272 4.045 4.320 -0.004 0.000 0.209 116 K C 2.343 178.992 176.600 0.082 0.000 1.048 116 K CA 1.681 58.038 56.287 0.117 0.000 0.927 116 K CB -0.071 32.512 32.500 0.138 0.000 0.712 116 K HN -0.007 nan 8.250 nan 0.000 0.441 117 R N 0.110 120.687 120.500 0.129 0.000 2.081 117 R HA -0.027 4.311 4.340 -0.004 0.000 0.235 117 R C 0.079 176.401 176.300 0.037 0.000 1.131 117 R CA 1.651 57.818 56.100 0.111 0.000 0.960 117 R CB -0.584 29.848 30.300 0.220 0.000 0.856 117 R HN 0.413 nan 8.270 nan 0.000 0.436 118 G N -1.645 107.178 108.800 0.038 0.000 2.675 118 G HA2 0.147 4.105 3.960 -0.004 0.000 0.686 118 G HA3 0.147 4.105 3.960 -0.004 0.000 0.686 118 G C -0.652 174.233 174.900 -0.024 0.000 1.215 118 G CA -0.418 44.593 45.100 -0.147 0.000 0.777 118 G HN 0.709 nan 8.290 nan 0.000 0.638 119 F N -1.621 118.326 119.950 -0.005 0.000 2.769 119 F HA 0.654 5.179 4.527 -0.003 0.000 0.313 119 F C 0.114 175.928 175.800 0.024 0.000 1.146 119 F CA -0.736 57.270 58.000 0.010 0.000 0.934 119 F CB 0.236 39.325 39.000 0.148 0.000 1.283 119 F HN 0.344 nan 8.300 nan 0.000 0.443 120 D N 0.734 121.292 120.400 0.263 0.000 2.117 120 D HA 0.119 4.757 4.640 -0.004 0.000 0.198 120 D C -0.159 176.309 176.300 0.279 0.000 0.982 120 D CA 1.998 56.105 54.000 0.178 0.000 0.828 120 D CB 0.234 41.111 40.800 0.128 0.000 0.967 120 D HN 0.417 nan 8.370 nan 0.000 0.464 121 L N -1.140 120.343 121.223 0.434 0.000 2.591 121 L HA 0.587 4.925 4.340 -0.004 0.000 0.257 121 L C -2.008 174.980 176.870 0.197 0.000 0.935 121 L CA -0.711 54.337 54.840 0.347 0.000 0.873 121 L CB 1.896 44.059 42.059 0.174 0.000 1.397 121 L HN -0.093 nan 8.230 nan 0.000 0.414 122 A N 3.570 126.435 122.820 0.075 0.000 2.386 122 A HA 0.888 5.206 4.320 -0.004 0.000 0.311 122 A C -1.643 175.914 177.584 -0.044 0.000 1.068 122 A CA -0.572 51.330 52.037 -0.226 0.000 0.743 122 A CB 1.985 20.590 19.000 -0.659 0.000 1.258 122 A HN 0.532 nan 8.150 nan 0.000 0.429 123 V N 3.377 123.251 119.914 -0.067 0.000 2.409 123 V HA 0.475 4.593 4.120 -0.004 0.000 0.290 123 V C -0.691 175.370 176.094 -0.053 0.000 1.017 123 V CA -0.085 62.208 62.300 -0.011 0.000 0.841 123 V CB 0.774 32.602 31.823 0.007 0.000 1.003 123 V HN 0.742 nan 8.190 nan 0.000 0.426 124 L N 4.681 125.881 121.223 -0.038 0.000 2.408 124 L HA 0.650 4.988 4.340 -0.004 0.000 0.268 124 L C -0.468 176.284 176.870 -0.196 0.000 0.986 124 L CA -0.774 53.954 54.840 -0.186 0.000 0.820 124 L CB 2.322 44.187 42.059 -0.323 0.000 1.303 124 L HN 0.581 nan 8.230 nan 0.000 0.411 125 M N 2.696 122.158 119.600 -0.231 0.000 2.146 125 M HA 0.434 4.911 4.480 -0.004 0.000 0.357 125 M C -1.481 174.646 176.300 -0.287 0.000 1.261 125 M CA 0.432 55.666 55.300 -0.110 0.000 1.106 125 M CB 0.331 32.937 32.600 0.011 0.000 1.612 125 M HN 0.299 nan 8.290 nan 0.000 0.470 126 Y N 1.495 121.851 120.300 0.092 0.000 2.633 126 Y HA 0.454 5.001 4.550 -0.003 0.000 0.339 126 Y C -0.036 175.913 175.900 0.082 0.000 1.045 126 Y CA -0.846 57.294 58.100 0.066 0.000 1.098 126 Y CB 1.320 39.874 38.460 0.158 0.000 1.296 126 Y HN 0.529 nan 8.280 nan 0.000 0.494 127 Q N 0.454 120.393 119.800 0.231 0.000 2.395 127 Q HA -0.072 4.265 4.340 -0.004 0.000 0.271 127 Q C 0.245 176.410 176.000 0.275 0.000 1.026 127 Q CA 0.164 56.059 55.803 0.153 0.000 0.900 127 Q CB 0.497 29.250 28.738 0.025 0.000 1.266 127 Q HN 0.765 nan 8.270 nan 0.000 0.430 128 Y N 2.561 122.936 120.300 0.125 0.000 2.145 128 Y HA -0.267 4.281 4.550 -0.003 0.000 0.286 128 Y C 1.728 177.687 175.900 0.098 0.000 1.145 128 Y CA 1.981 60.157 58.100 0.126 0.000 1.148 128 Y CB 0.262 38.793 38.460 0.118 0.000 0.981 128 Y HN 0.677 nan 8.280 nan 0.000 0.507 129 E N -0.265 119.925 120.200 -0.017 0.000 2.085 129 E HA -0.263 4.085 4.350 -0.004 0.000 0.194 129 E C 2.188 178.737 176.600 -0.085 0.000 0.994 129 E CA 1.518 57.848 56.400 -0.117 0.000 0.801 129 E CB -0.994 28.703 29.700 -0.005 0.000 0.743 129 E HN 0.578 nan 8.360 nan 0.000 0.453 130 F N 1.366 121.255 119.950 -0.101 0.000 2.095 130 F HA -0.228 4.297 4.527 -0.004 0.000 0.298 130 F C 2.332 178.002 175.800 -0.217 0.000 1.104 130 F CA 1.695 59.621 58.000 -0.123 0.000 1.232 130 F CB -0.269 38.703 39.000 -0.046 0.000 0.987 130 F HN 0.007 nan 8.300 nan 0.000 0.475 131 A N -0.113 122.719 122.820 0.019 0.000 1.908 131 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 131 A C 2.214 179.678 177.584 -0.200 0.000 1.181 131 A CA 1.956 53.939 52.037 -0.091 0.000 0.627 131 A CB -0.729 18.333 19.000 0.102 0.000 0.818 131 A HN 0.446 nan 8.150 nan 0.000 0.445 132 K N -0.705 119.514 120.400 -0.302 0.000 2.097 132 K HA -0.126 4.191 4.320 -0.004 0.000 0.206 132 K C 2.332 178.799 176.600 -0.220 0.000 1.049 132 K CA 1.529 57.634 56.287 -0.304 0.000 0.933 132 K CB -0.157 32.077 32.500 -0.444 0.000 0.717 132 K HN 0.431 nan 8.250 nan 0.000 0.442 133 R N 0.165 120.503 120.500 -0.271 0.000 2.081 133 R HA -0.048 4.290 4.340 -0.004 0.000 0.235 133 R C 2.344 178.469 176.300 -0.293 0.000 1.131 133 R CA 1.555 57.486 56.100 -0.282 0.000 0.960 133 R CB -0.227 29.850 30.300 -0.371 0.000 0.856 133 R HN 0.182 nan 8.270 nan 0.000 0.436 134 M N 0.341 119.715 119.600 -0.377 0.000 2.108 134 M HA -0.149 4.328 4.480 -0.004 0.000 0.261 134 M C 2.105 178.325 176.300 -0.132 0.000 1.066 134 M CA 1.640 56.758 55.300 -0.303 0.000 1.107 134 M CB -0.117 32.274 32.600 -0.347 0.000 1.356 134 M HN 0.161 nan 8.290 nan 0.000 0.406 135 V N -2.914 116.945 119.914 -0.091 0.000 3.621 135 V HA 0.433 4.551 4.120 -0.004 0.000 0.285 135 V C 0.900 177.011 176.094 0.027 0.000 1.346 135 V CA -0.350 61.945 62.300 -0.010 0.000 1.104 135 V CB -1.464 30.362 31.823 0.006 0.000 0.913 135 V HN 0.217 nan 8.190 nan 0.000 0.432 136 A N 1.309 124.145 122.820 0.026 0.000 2.565 136 A HA 0.606 4.923 4.320 -0.004 0.000 0.237 136 A C 0.803 178.482 177.584 0.158 0.000 1.053 136 A CA 0.605 52.695 52.037 0.088 0.000 0.755 136 A CB -0.224 18.843 19.000 0.113 0.000 0.980 136 A HN 1.406 nan 8.150 nan 0.000 0.506 137 A N 2.303 125.154 122.820 0.052 0.000 2.340 137 A HA 0.609 4.927 4.320 -0.004 0.000 0.268 137 A C 0.959 178.331 177.584 -0.353 0.000 1.100 137 A CA 0.080 52.078 52.037 -0.065 0.000 0.803 137 A CB -0.120 18.848 19.000 -0.054 0.000 1.043 137 A HN 2.379 nan 8.150 nan 0.000 0.488 138 A N 0.798 123.172 122.820 -0.743 0.000 2.587 138 A HA 0.432 4.750 4.320 -0.004 0.000 0.233 138 A C 1.643 178.861 177.584 -0.610 0.000 1.049 138 A CA 1.016 52.218 52.037 -1.391 0.000 0.754 138 A CB -0.794 17.754 19.000 -0.753 0.000 0.977 138 A HN 2.791 nan 8.150 nan 0.000 0.509 139 G N 1.265 109.831 108.800 -0.389 0.000 2.162 139 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.260 139 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.260 139 G C 0.491 175.530 174.900 0.231 0.000 0.976 139 G CA 1.326 46.402 45.100 -0.039 0.000 0.655 139 G HN 2.301 nan 8.290 nan 0.000 0.533 140 T N -2.666 112.005 114.554 0.195 0.000 2.949 140 T HA 0.668 5.016 4.350 -0.004 0.000 0.287 140 T C 1.482 176.292 174.700 0.183 0.000 1.034 140 T CA 0.154 62.354 62.100 0.167 0.000 1.018 140 T CB 1.688 70.601 68.868 0.075 0.000 1.135 140 T HN 0.461 nan 8.240 nan 0.000 0.532 141 K N 0.169 120.615 120.400 0.077 0.000 2.209 141 K HA -0.092 4.226 4.320 -0.004 0.000 0.204 141 K C 0.526 177.127 176.600 0.002 0.000 1.048 141 K CA 1.352 57.639 56.287 0.000 0.000 0.940 141 K CB -0.207 32.278 32.500 -0.024 0.000 0.729 141 K HN 0.445 nan 8.250 nan 0.000 0.451 142 D N -0.158 120.260 120.400 0.030 0.000 2.339 142 D HA -0.028 4.610 4.640 -0.004 0.000 0.217 142 D C -0.424 175.896 176.300 0.033 0.000 1.050 142 D CA 0.062 54.058 54.000 -0.008 0.000 0.856 142 D CB -0.123 40.647 40.800 -0.051 0.000 0.922 142 D HN 0.164 nan 8.370 nan 0.000 0.518 143 Y N 1.558 121.850 120.300 -0.013 0.000 2.465 143 Y HA 0.380 4.927 4.550 -0.004 0.000 0.331 143 Y C 0.806 176.708 175.900 0.004 0.000 1.102 143 Y CA 0.382 58.492 58.100 0.016 0.000 1.358 143 Y CB 0.463 39.004 38.460 0.136 0.000 1.213 143 Y HN -0.040 nan 8.280 nan 0.000 0.525 144 G N 5.164 113.603 108.800 -0.602 0.000 2.634 144 G HA2 0.150 4.107 3.960 -0.004 0.000 0.309 144 G HA3 0.150 4.107 3.960 -0.004 0.000 0.309 144 G C -0.124 173.877 174.900 -1.499 0.000 1.299 144 G CA -0.665 43.924 45.100 -0.852 0.000 0.798 144 G HN 0.579 nan 8.290 nan 0.000 0.490 145 R N -1.016 118.520 120.500 -1.607 0.000 2.103 145 R HA -0.118 4.219 4.340 -0.004 0.000 0.242 145 R C 2.549 178.464 176.300 -0.642 0.000 1.142 145 R CA 2.185 57.545 56.100 -1.234 0.000 0.960 145 R CB -0.400 29.530 30.300 -0.616 0.000 0.858 145 R HN 0.364 nan 8.270 nan 0.000 0.439 146 L N 0.593 121.536 121.223 -0.466 0.000 2.017 146 L HA -0.137 4.200 4.340 -0.004 0.000 0.208 146 L C 2.011 178.736 176.870 -0.243 0.000 1.073 146 L CA 2.070 56.756 54.840 -0.256 0.000 0.745 146 L CB -0.477 41.385 42.059 -0.327 0.000 0.894 146 L HN 0.136 nan 8.230 nan 0.000 0.432 147 S N -0.737 114.748 115.700 -0.359 0.000 2.359 147 S HA -0.216 4.251 4.470 -0.004 0.000 0.223 147 S C 1.950 176.456 174.600 -0.157 0.000 1.039 147 S CA 1.731 59.785 58.200 -0.243 0.000 1.042 147 S CB -0.932 62.114 63.200 -0.257 0.000 0.915 147 S HN 0.373 nan 8.310 nan 0.000 0.439 148 V N 2.150 121.884 119.914 -0.300 0.000 2.379 148 V HA -0.106 4.011 4.120 -0.004 0.000 0.245 148 V C 2.745 178.878 176.094 0.065 0.000 1.044 148 V CA 1.470 63.718 62.300 -0.088 0.000 1.036 148 V CB -1.377 30.400 31.823 -0.076 0.000 0.664 148 V HN 0.561 nan 8.190 nan 0.000 0.453 149 A N -0.143 122.683 122.820 0.010 0.000 1.933 149 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 149 A C 2.363 180.163 177.584 0.360 0.000 1.175 149 A CA 2.139 54.279 52.037 0.172 0.000 0.628 149 A CB -0.526 18.482 19.000 0.014 0.000 0.814 149 A HN 0.352 nan 8.150 nan 0.000 0.444 150 V N -0.583 119.485 119.914 0.257 0.000 2.331 150 V HA -0.223 3.895 4.120 -0.004 0.000 0.242 150 V C 2.518 178.707 176.094 0.157 0.000 1.034 150 V CA 1.946 64.354 62.300 0.181 0.000 1.027 150 V CB -0.870 30.971 31.823 0.030 0.000 0.667 150 V HN 0.608 nan 8.190 nan 0.000 0.457 151 Q N 0.595 120.473 119.800 0.130 0.000 2.224 151 Q HA -0.142 4.195 4.340 -0.004 0.000 0.203 151 Q C 2.327 178.448 176.000 0.203 0.000 0.970 151 Q CA 1.640 57.537 55.803 0.158 0.000 0.865 151 Q CB -0.238 28.588 28.738 0.147 0.000 0.922 151 Q HN 0.788 nan 8.270 nan 0.000 0.445 152 S N 0.019 115.810 115.700 0.153 0.000 2.507 152 S HA -0.056 4.411 4.470 -0.004 0.000 0.235 152 S C 1.562 176.294 174.600 0.221 0.000 0.988 152 S CA 0.552 58.825 58.200 0.121 0.000 0.944 152 S CB 0.099 63.374 63.200 0.124 0.000 0.762 152 S HN 0.291 nan 8.310 nan 0.000 0.526 153 R N 0.345 120.966 120.500 0.201 0.000 2.419 153 R HA 0.596 4.934 4.340 -0.004 0.000 0.235 153 R C 0.105 176.466 176.300 0.102 0.000 0.899 153 R CA 0.553 56.737 56.100 0.141 0.000 1.048 153 R CB 1.113 31.506 30.300 0.155 0.000 1.182 153 R HN 0.417 nan 8.270 nan 0.000 0.544 154 A N 0.741 123.642 122.820 0.135 0.000 2.599 154 A HA 0.340 4.657 4.320 -0.004 0.000 0.294 154 A C -1.917 175.745 177.584 0.129 0.000 1.055 154 A CA -0.952 51.147 52.037 0.103 0.000 0.683 154 A CB 1.273 20.331 19.000 0.097 0.000 1.278 154 A HN -0.040 nan 8.150 nan 0.000 0.412 155 D N 1.598 122.061 120.400 0.106 0.000 2.277 155 D HA 0.452 5.090 4.640 -0.004 0.000 0.249 155 D C 0.071 176.438 176.300 0.112 0.000 1.134 155 D CA 0.335 54.399 54.000 0.107 0.000 0.863 155 D CB 1.560 42.408 40.800 0.080 0.000 1.143 155 D HN 0.868 nan 8.370 nan 0.000 0.458 156 V N -0.260 119.717 119.914 0.106 0.000 2.735 156 V HA 0.817 4.935 4.120 -0.004 0.000 0.310 156 V C -0.580 175.567 176.094 0.089 0.000 1.061 156 V CA -0.952 61.408 62.300 0.101 0.000 0.913 156 V CB 2.177 34.049 31.823 0.082 0.000 1.005 156 V HN 0.633 nan 8.190 nan 0.000 0.428 157 E N 3.571 123.828 120.200 0.096 0.000 2.372 157 E HA 0.602 4.950 4.350 -0.004 0.000 0.279 157 E C -1.571 175.094 176.600 0.109 0.000 0.946 157 E CA -1.066 55.389 56.400 0.090 0.000 0.769 157 E CB 2.583 32.334 29.700 0.084 0.000 1.230 157 E HN 0.660 nan 8.360 nan 0.000 0.442 158 I N 3.158 123.794 120.570 0.111 0.000 2.396 158 I HA 0.032 4.199 4.170 -0.004 0.000 0.289 158 I C 0.868 177.067 176.117 0.137 0.000 1.056 158 I CA -0.286 61.101 61.300 0.144 0.000 1.365 158 I CB 1.323 39.422 38.000 0.165 0.000 1.407 158 I HN 0.537 nan 8.210 nan 0.000 0.509 159 V N 6.246 126.247 119.914 0.145 0.000 2.535 159 V HA 0.146 4.263 4.120 -0.004 0.000 0.246 159 V C 0.768 176.947 176.094 0.143 0.000 1.045 159 V CA 1.151 63.528 62.300 0.128 0.000 1.058 159 V CB -0.217 31.677 31.823 0.119 0.000 0.689 159 V HN 0.871 nan 8.190 nan 0.000 0.461 160 A N -0.678 122.250 122.820 0.179 0.000 2.594 160 A HA 0.544 4.862 4.320 -0.004 0.000 0.296 160 A C -0.861 176.851 177.584 0.214 0.000 1.056 160 A CA -0.636 51.525 52.037 0.207 0.000 0.693 160 A CB 1.213 20.377 19.000 0.272 0.000 1.278 160 A HN 0.056 nan 8.150 nan 0.000 0.408 161 K N 1.005 121.515 120.400 0.183 0.000 2.205 161 K HA 0.625 4.943 4.320 -0.004 0.000 0.279 161 K C -1.151 175.520 176.600 0.119 0.000 1.027 161 K CA -0.314 56.044 56.287 0.119 0.000 0.932 161 K CB 1.114 33.578 32.500 -0.061 0.000 1.032 161 K HN 0.482 nan 8.250 nan 0.000 0.466 162 V N 6.993 126.929 119.914 0.036 0.000 2.376 162 V HA 0.316 4.434 4.120 -0.004 0.000 0.287 162 V C -2.117 173.811 176.094 -0.277 0.000 1.015 162 V CA -1.934 60.133 62.300 -0.388 0.000 0.834 162 V CB 1.133 32.689 31.823 -0.446 0.000 1.001 162 V HN 0.838 nan 8.190 nan 0.000 0.428 163 P HA 0.257 nan 4.420 nan 0.000 0.274 163 P C -2.369 174.715 177.300 -0.360 0.000 1.237 163 P CA -1.701 60.964 63.100 -0.725 0.000 0.793 163 P CB 0.899 32.386 31.700 -0.354 0.000 0.977 164 P HA -0.201 nan 4.420 nan 0.000 0.216 164 P C 1.798 179.146 177.300 0.079 0.000 1.150 164 P CA 2.123 65.183 63.100 -0.068 0.000 0.843 164 P CB -0.475 31.125 31.700 -0.166 0.000 0.787 165 S N -0.670 115.014 115.700 -0.027 0.000 2.465 165 S HA -0.132 4.336 4.470 -0.004 0.000 0.241 165 S C 1.895 176.502 174.600 0.011 0.000 1.000 165 S CA 1.104 59.314 58.200 0.018 0.000 0.964 165 S CB -1.278 61.927 63.200 0.008 0.000 0.763 165 S HN 0.147 nan 8.310 nan 0.000 0.512 166 A N -0.037 122.722 122.820 -0.101 0.000 2.206 166 A HA 0.447 4.765 4.320 -0.004 0.000 0.211 166 A C 0.301 177.624 177.584 -0.435 0.000 1.158 166 A CA 0.072 51.923 52.037 -0.310 0.000 0.761 166 A CB -0.392 18.176 19.000 -0.719 0.000 0.801 166 A HN 0.524 nan 8.150 nan 0.000 0.473 167 F N -3.060 116.886 119.950 -0.007 0.000 2.579 167 F HA 0.616 5.142 4.527 -0.002 0.000 0.324 167 F C -0.549 175.317 175.800 0.110 0.000 1.058 167 F CA -1.161 56.858 58.000 0.032 0.000 0.944 167 F CB 1.382 40.360 39.000 -0.037 0.000 1.245 167 F HN 0.042 nan 8.300 nan 0.000 0.477 168 Y N 2.587 123.005 120.300 0.196 0.000 2.396 168 Y HA 0.517 5.067 4.550 -0.001 0.000 0.332 168 Y C -2.817 173.084 175.900 0.002 0.000 1.034 168 Y CA -2.540 55.611 58.100 0.085 0.000 1.057 168 Y CB 2.018 40.514 38.460 0.061 0.000 1.220 168 Y HN 0.300 nan 8.280 nan 0.000 0.440 169 P HA 0.154 nan 4.420 nan 0.000 0.273 169 P C -1.277 175.820 177.300 -0.338 0.000 1.250 169 P CA -0.329 62.202 63.100 -0.949 0.000 0.793 169 P CB 0.710 31.966 31.700 -0.740 0.000 1.011 170 K N 1.869 122.127 120.400 -0.237 0.000 2.322 170 K HA 0.287 4.605 4.320 -0.004 0.000 0.283 170 K C -2.010 174.487 176.600 -0.172 0.000 1.042 170 K CA -1.280 54.949 56.287 -0.097 0.000 0.958 170 K CB -0.375 32.103 32.500 -0.036 0.000 0.984 170 K HN 0.392 nan 8.250 nan 0.000 0.473 171 P HA 0.087 nan 4.420 nan 0.000 0.274 171 P C 0.315 177.493 177.300 -0.203 0.000 1.256 171 P CA -0.279 62.650 63.100 -0.285 0.000 0.795 171 P CB 0.580 31.999 31.700 -0.469 0.000 1.038 172 K N -0.368 119.920 120.400 -0.186 0.000 2.314 172 K HA 0.237 4.555 4.320 -0.004 0.000 0.198 172 K C 0.923 177.467 176.600 -0.094 0.000 1.045 172 K CA 1.373 57.588 56.287 -0.121 0.000 0.988 172 K CB -0.745 31.695 32.500 -0.100 0.000 0.783 172 K HN 0.476 nan 8.250 nan 0.000 0.484 173 V N -3.660 116.181 119.914 -0.122 0.000 3.113 173 V HA 0.716 4.834 4.120 -0.004 0.000 0.316 173 V C -0.312 175.759 176.094 -0.037 0.000 1.125 173 V CA -1.918 60.368 62.300 -0.023 0.000 1.026 173 V CB 1.061 32.883 31.823 -0.003 0.000 1.080 173 V HN 0.288 nan 8.190 nan 0.000 0.444 174 Y N 0.836 121.103 120.300 -0.054 0.000 2.457 174 Y HA 0.520 5.067 4.550 -0.004 0.000 0.341 174 Y C 1.211 177.116 175.900 0.009 0.000 1.240 174 Y CA 0.840 58.907 58.100 -0.055 0.000 1.437 174 Y CB 0.989 39.348 38.460 -0.169 0.000 1.328 174 Y HN 0.851 nan 8.280 nan 0.000 0.588 175 S N 0.201 116.002 115.700 0.169 0.000 2.767 175 S HA 0.904 5.372 4.470 -0.004 0.000 0.300 175 S C -0.950 173.823 174.600 0.287 0.000 1.123 175 S CA -0.571 57.750 58.200 0.201 0.000 0.992 175 S CB 1.611 64.912 63.200 0.168 0.000 1.138 175 S HN 0.727 nan 8.310 nan 0.000 0.550 176 A N 0.830 123.833 122.820 0.306 0.000 2.520 176 A HA 0.705 5.022 4.320 -0.004 0.000 0.298 176 A C -1.138 176.606 177.584 0.267 0.000 1.051 176 A CA -0.640 51.587 52.037 0.318 0.000 0.690 176 A CB 0.643 19.896 19.000 0.422 0.000 1.281 176 A HN 0.694 nan 8.150 nan 0.000 0.402 177 I N 2.067 122.771 120.570 0.222 0.000 2.371 177 I HA 0.377 4.545 4.170 -0.004 0.000 0.290 177 I C -0.605 175.641 176.117 0.214 0.000 1.028 177 I CA -0.483 60.931 61.300 0.190 0.000 1.345 177 I CB 1.394 39.492 38.000 0.164 0.000 1.407 177 I HN 0.296 nan 8.210 nan 0.000 0.501 178 V N 6.925 126.983 119.914 0.239 0.000 2.487 178 V HA 0.302 4.420 4.120 -0.004 0.000 0.298 178 V C -0.020 176.189 176.094 0.191 0.000 1.028 178 V CA -0.866 61.581 62.300 0.245 0.000 0.860 178 V CB 1.908 33.950 31.823 0.365 0.000 0.991 178 V HN 0.624 nan 8.190 nan 0.000 0.427 179 K N 5.039 125.531 120.400 0.153 0.000 2.211 179 K HA 0.667 4.985 4.320 -0.004 0.000 0.275 179 K C -1.187 175.507 176.600 0.156 0.000 1.024 179 K CA -0.443 55.925 56.287 0.134 0.000 0.887 179 K CB 0.885 33.451 32.500 0.110 0.000 1.084 179 K HN 0.636 nan 8.250 nan 0.000 0.463 180 I N 4.472 125.155 120.570 0.188 0.000 2.410 180 I HA 0.247 4.415 4.170 -0.004 0.000 0.286 180 I C -0.576 175.725 176.117 0.306 0.000 1.009 180 I CA -0.701 60.750 61.300 0.251 0.000 1.111 180 I CB 1.798 40.002 38.000 0.340 0.000 1.262 180 I HN 0.483 nan 8.210 nan 0.000 0.443 181 K N 8.379 128.902 120.400 0.206 0.000 2.449 181 K HA 0.493 4.811 4.320 -0.004 0.000 0.257 181 K C -2.666 173.977 176.600 0.072 0.000 0.989 181 K CA -1.703 54.678 56.287 0.157 0.000 0.916 181 K CB 1.522 34.087 32.500 0.108 0.000 1.136 181 K HN 0.137 nan 8.250 nan 0.000 0.439 182 P HA -0.016 nan 4.420 nan 0.000 0.267 182 P C -1.057 176.211 177.300 -0.053 0.000 1.200 182 P CA -0.027 63.005 63.100 -0.114 0.000 0.772 182 P CB 0.430 31.937 31.700 -0.323 0.000 0.855 183 N N 1.332 120.012 118.700 -0.033 0.000 2.732 183 N HA 0.149 4.887 4.740 -0.004 0.000 0.247 183 N C 0.747 176.239 175.510 -0.031 0.000 1.305 183 N CA -0.162 52.869 53.050 -0.032 0.000 0.762 183 N CB 0.469 38.941 38.487 -0.025 0.000 1.361 183 N HN 0.135 nan 8.380 nan 0.000 0.545 184 K N 0.857 121.232 120.400 -0.043 0.000 2.057 184 K HA 0.045 4.363 4.320 -0.004 0.000 0.206 184 K C 1.780 178.354 176.600 -0.044 0.000 1.050 184 K CA 1.605 57.870 56.287 -0.037 0.000 0.935 184 K CB -0.988 31.487 32.500 -0.043 0.000 0.715 184 K HN 0.498 nan 8.250 nan 0.000 0.439 185 G N 0.778 109.541 108.800 -0.061 0.000 2.408 185 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.217 185 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.217 185 G C 2.070 176.901 174.900 -0.115 0.000 1.150 185 G CA 2.086 47.144 45.100 -0.071 0.000 0.776 185 G HN 0.760 nan 8.290 nan 0.000 0.542 186 K N 0.042 120.327 120.400 -0.192 0.000 2.034 186 K HA -0.156 4.162 4.320 -0.004 0.000 0.214 186 K C 2.190 178.513 176.600 -0.461 0.000 1.051 186 K CA 2.068 58.110 56.287 -0.408 0.000 0.931 186 K CB -0.972 31.152 32.500 -0.627 0.000 0.715 186 K HN 0.618 nan 8.250 nan 0.000 0.446 187 Y N -3.009 117.273 120.300 -0.029 0.000 2.607 187 Y HA 0.275 4.823 4.550 -0.004 0.000 0.276 187 Y C 1.349 177.206 175.900 -0.072 0.000 1.117 187 Y CA 0.477 58.551 58.100 -0.043 0.000 1.273 187 Y CB 0.316 38.748 38.460 -0.047 0.000 1.282 187 Y HN 0.737 nan 8.280 nan 0.000 0.514 188 H N 0.733 119.831 119.070 0.047 0.000 3.094 188 H HA -0.128 4.425 4.556 -0.004 0.000 0.336 188 H C -0.198 175.088 175.328 -0.070 0.000 1.069 188 H CA -0.015 56.023 56.048 -0.017 0.000 1.079 188 H CB -2.649 27.106 29.762 -0.011 0.000 1.599 188 H HN 0.378 nan 8.280 nan 0.000 0.380 189 I N 2.364 122.848 120.570 -0.143 0.000 2.517 189 I HA 0.112 4.280 4.170 -0.004 0.000 0.285 189 I C 1.676 177.705 176.117 -0.146 0.000 1.106 189 I CA 0.659 61.810 61.300 -0.248 0.000 1.402 189 I CB 1.368 39.127 38.000 -0.402 0.000 1.399 189 I HN 0.848 nan 8.210 nan 0.000 0.535 190 E N 4.986 125.107 120.200 -0.131 0.000 2.028 190 E HA -0.132 4.216 4.350 -0.004 0.000 0.191 190 E C 0.545 177.022 176.600 -0.206 0.000 0.988 190 E CA 1.246 57.574 56.400 -0.120 0.000 0.799 190 E CB 0.253 29.906 29.700 -0.079 0.000 0.755 190 E HN 0.593 nan 8.360 nan 0.000 0.447 191 N N -0.316 118.203 118.700 -0.302 0.000 2.519 191 N HA 0.010 4.747 4.740 -0.004 0.000 0.286 191 N C -0.132 175.336 175.510 -0.069 0.000 1.079 191 N CA -0.129 52.731 53.050 -0.317 0.000 0.878 191 N CB 1.235 39.213 38.487 -0.849 0.000 1.375 191 N HN -0.015 nan 8.380 nan 0.000 0.514 192 E N 2.485 122.684 120.200 -0.001 0.000 2.038 192 E HA -0.173 4.175 4.350 -0.004 0.000 0.195 192 E C 0.831 177.516 176.600 0.142 0.000 1.000 192 E CA 1.474 57.935 56.400 0.102 0.000 0.803 192 E CB 0.048 29.789 29.700 0.069 0.000 0.750 192 E HN 0.595 nan 8.360 nan 0.000 0.448 193 N N 0.658 119.411 118.700 0.088 0.000 2.036 193 N HA -0.175 4.563 4.740 -0.004 0.000 0.195 193 N C 1.683 177.268 175.510 0.126 0.000 1.037 193 N CA 0.928 54.032 53.050 0.089 0.000 0.855 193 N CB -0.762 37.773 38.487 0.081 0.000 1.033 193 N HN 0.138 nan 8.380 nan 0.000 0.423 194 F N 0.481 120.448 119.950 0.028 0.000 2.134 194 F HA -0.151 4.373 4.527 -0.004 0.000 0.299 194 F C 2.201 178.114 175.800 0.188 0.000 1.097 194 F CA 1.002 59.061 58.000 0.098 0.000 1.264 194 F CB -0.407 38.624 39.000 0.052 0.000 1.001 194 F HN -0.011 nan 8.300 nan 0.000 0.479 195 F N 1.583 121.600 119.950 0.112 0.000 2.095 195 F HA -0.233 4.292 4.527 -0.004 0.000 0.298 195 F C 2.152 177.979 175.800 0.046 0.000 1.104 195 F CA 2.166 60.217 58.000 0.085 0.000 1.232 195 F CB -0.907 38.137 39.000 0.072 0.000 0.987 195 F HN -0.051 nan 8.300 nan 0.000 0.475 196 D N 0.339 120.690 120.400 -0.080 0.000 2.123 196 D HA -0.178 4.460 4.640 -0.004 0.000 0.196 196 D C 1.905 178.086 176.300 -0.198 0.000 0.992 196 D CA 1.639 55.518 54.000 -0.200 0.000 0.833 196 D CB -0.535 40.208 40.800 -0.095 0.000 0.954 196 D HN 0.343 nan 8.370 nan 0.000 0.455 197 D N -0.570 119.732 120.400 -0.162 0.000 2.117 197 D HA -0.109 4.529 4.640 -0.004 0.000 0.198 197 D C 1.805 177.983 176.300 -0.204 0.000 0.982 197 D CA 0.311 54.206 54.000 -0.175 0.000 0.828 197 D CB -0.421 40.274 40.800 -0.174 0.000 0.967 197 D HN 0.177 nan 8.370 nan 0.000 0.464 198 F N 1.242 120.920 119.950 -0.453 0.000 2.102 198 F HA -0.108 4.417 4.527 -0.004 0.000 0.298 198 F C 2.148 177.814 175.800 -0.222 0.000 1.105 198 F CA 1.103 58.893 58.000 -0.349 0.000 1.239 198 F CB -0.210 38.592 39.000 -0.329 0.000 0.991 198 F HN -0.119 nan 8.300 nan 0.000 0.474 199 L N -0.108 121.022 121.223 -0.153 0.000 2.042 199 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 199 L C 2.709 179.528 176.870 -0.085 0.000 1.076 199 L CA 1.712 56.466 54.840 -0.144 0.000 0.749 199 L CB -0.717 41.140 42.059 -0.337 0.000 0.893 199 L HN 0.114 nan 8.230 nan 0.000 0.432 200 R N -0.067 120.343 120.500 -0.149 0.000 2.081 200 R HA -0.181 4.157 4.340 -0.004 0.000 0.235 200 R C 2.331 178.567 176.300 -0.107 0.000 1.131 200 R CA 1.458 57.489 56.100 -0.115 0.000 0.960 200 R CB -0.190 30.036 30.300 -0.124 0.000 0.856 200 R HN 0.371 nan 8.270 nan 0.000 0.436 201 A N 1.439 124.166 122.820 -0.155 0.000 1.855 201 A HA -0.145 4.173 4.320 -0.004 0.000 0.215 201 A C 2.155 179.647 177.584 -0.153 0.000 1.191 201 A CA 1.616 53.569 52.037 -0.141 0.000 0.613 201 A CB -0.664 18.230 19.000 -0.176 0.000 0.829 201 A HN 0.552 nan 8.150 nan 0.000 0.442 202 I N -4.801 115.576 120.570 -0.322 0.000 2.353 202 I HA -0.061 4.106 4.170 -0.004 0.000 0.248 202 I C 1.915 177.825 176.117 -0.346 0.000 1.119 202 I CA 1.502 62.568 61.300 -0.389 0.000 1.417 202 I CB -0.473 37.151 38.000 -0.626 0.000 1.078 202 I HN 0.094 nan 8.210 nan 0.000 0.421 203 F N 1.497 121.349 119.950 -0.162 0.000 2.802 203 F HA 0.110 4.635 4.527 -0.004 0.000 0.300 203 F C 2.364 178.055 175.800 -0.181 0.000 1.168 203 F CA 0.613 58.526 58.000 -0.144 0.000 1.433 203 F CB -0.509 38.392 39.000 -0.166 0.000 1.115 203 F HN 0.128 nan 8.300 nan 0.000 0.582 204 Q N -0.649 119.077 119.800 -0.123 0.000 2.436 204 Q HA -0.067 4.271 4.340 -0.004 0.000 0.209 204 Q C -0.082 175.477 176.000 -0.735 0.000 0.965 204 Q CA 0.861 56.434 55.803 -0.383 0.000 0.910 204 Q CB 0.020 28.499 28.738 -0.431 0.000 0.980 204 Q HN 0.468 nan 8.270 nan 0.000 0.491 205 H N -1.160 117.872 119.070 -0.063 0.000 2.695 205 H HA 0.131 4.685 4.556 -0.004 0.000 0.222 205 H C 0.304 175.588 175.328 -0.073 0.000 1.412 205 H CA -0.122 55.889 56.048 -0.063 0.000 1.347 205 H CB 0.503 30.220 29.762 -0.075 0.000 1.858 205 H HN 0.167 nan 8.280 nan 0.000 0.519 206 R N -0.133 120.381 120.500 0.022 0.000 2.193 206 R HA -0.097 4.240 4.340 -0.004 0.000 0.229 206 R C 1.076 177.471 176.300 0.158 0.000 1.110 206 R CA 1.441 57.566 56.100 0.041 0.000 0.988 206 R CB -0.078 30.330 30.300 0.180 0.000 0.871 206 R HN 0.027 nan 8.270 nan 0.000 0.458 207 N N 0.210 118.971 118.700 0.102 0.000 2.336 207 N HA 0.051 4.789 4.740 -0.004 0.000 0.189 207 N C -0.675 174.918 175.510 0.138 0.000 1.113 207 N CA 0.148 53.289 53.050 0.150 0.000 0.858 207 N CB 0.344 38.847 38.487 0.027 0.000 0.970 207 N HN 0.293 nan 8.380 nan 0.000 0.471 208 K N -0.109 120.342 120.400 0.086 0.000 2.106 208 K HA 0.264 4.582 4.320 -0.004 0.000 0.246 208 K C 0.288 176.887 176.600 -0.002 0.000 0.987 208 K CA -0.691 55.614 56.287 0.031 0.000 0.904 208 K CB 1.060 33.557 32.500 -0.004 0.000 1.071 208 K HN 0.093 nan 8.250 nan 0.000 0.453 209 S N -0.232 115.450 115.700 -0.031 0.000 2.566 209 S HA -0.027 4.441 4.470 -0.004 0.000 0.280 209 S C 1.424 175.970 174.600 -0.090 0.000 1.343 209 S CA -0.748 57.418 58.200 -0.058 0.000 1.036 209 S CB 0.694 63.860 63.200 -0.057 0.000 0.866 209 S HN 0.355 nan 8.310 nan 0.000 0.526 210 V N 2.824 122.677 119.914 -0.103 0.000 2.287 210 V HA -0.210 3.908 4.120 -0.004 0.000 0.248 210 V C 2.887 178.899 176.094 -0.136 0.000 1.053 210 V CA 2.408 64.626 62.300 -0.137 0.000 1.027 210 V CB -1.184 30.584 31.823 -0.092 0.000 0.646 210 V HN 0.986 nan 8.190 nan 0.000 0.447 211 R N 0.283 120.721 120.500 -0.103 0.000 2.112 211 R HA -0.239 4.098 4.340 -0.004 0.000 0.242 211 R C 2.418 178.657 176.300 -0.101 0.000 1.137 211 R CA 2.170 58.214 56.100 -0.094 0.000 0.944 211 R CB -0.252 30.005 30.300 -0.072 0.000 0.857 211 R HN 0.462 nan 8.270 nan 0.000 0.435 212 K N -0.500 119.837 120.400 -0.105 0.000 2.148 212 K HA -0.060 4.258 4.320 -0.004 0.000 0.204 212 K C 2.071 178.549 176.600 -0.203 0.000 1.050 212 K CA 1.056 57.267 56.287 -0.127 0.000 0.942 212 K CB -0.042 32.394 32.500 -0.107 0.000 0.724 212 K HN 0.270 nan 8.250 nan 0.000 0.446 213 A N 1.540 124.242 122.820 -0.197 0.000 1.898 213 A HA -0.118 4.199 4.320 -0.004 0.000 0.216 213 A C 2.111 179.586 177.584 -0.183 0.000 1.181 213 A CA 1.171 53.072 52.037 -0.227 0.000 0.620 213 A CB -0.573 18.357 19.000 -0.117 0.000 0.819 213 A HN 0.143 nan 8.150 nan 0.000 0.442 214 L N -0.620 120.508 121.223 -0.158 0.000 2.093 214 L HA -0.151 4.186 4.340 -0.004 0.000 0.208 214 L C 2.439 179.287 176.870 -0.038 0.000 1.085 214 L CA 1.025 55.806 54.840 -0.099 0.000 0.755 214 L CB -0.466 41.536 42.059 -0.094 0.000 0.904 214 L HN 0.385 nan 8.230 nan 0.000 0.435 215 I N -0.297 120.233 120.570 -0.065 0.000 2.202 215 I HA -0.278 3.890 4.170 -0.004 0.000 0.242 215 I C 2.079 178.157 176.117 -0.064 0.000 1.091 215 I CA 1.203 62.479 61.300 -0.040 0.000 1.368 215 I CB -0.389 37.582 38.000 -0.049 0.000 1.058 215 I HN 0.214 nan 8.210 nan 0.000 0.410 216 D N 0.503 120.802 120.400 -0.168 0.000 2.149 216 D HA -0.129 4.509 4.640 -0.004 0.000 0.198 216 D C 1.743 178.018 176.300 -0.043 0.000 0.990 216 D CA 1.296 55.172 54.000 -0.206 0.000 0.839 216 D CB -0.096 40.334 40.800 -0.617 0.000 0.948 216 D HN 0.122 nan 8.370 nan 0.000 0.460 217 S N -0.446 115.257 115.700 0.006 0.000 2.573 217 S HA 0.042 4.510 4.470 -0.004 0.000 0.244 217 S C 1.677 176.314 174.600 0.062 0.000 0.984 217 S CA 0.007 58.263 58.200 0.095 0.000 1.001 217 S CB 0.260 63.543 63.200 0.139 0.000 0.788 217 S HN 0.261 nan 8.310 nan 0.000 0.456 218 S N 2.402 118.143 115.700 0.068 0.000 2.383 218 S HA -0.141 4.327 4.470 -0.004 0.000 0.229 218 S C 1.604 176.284 174.600 0.133 0.000 1.030 218 S CA 0.936 59.213 58.200 0.129 0.000 1.002 218 S CB -0.334 62.950 63.200 0.139 0.000 0.829 218 S HN 0.453 nan 8.310 nan 0.000 0.467 219 K N 0.821 121.269 120.400 0.079 0.000 2.280 219 K HA -0.006 4.312 4.320 -0.004 0.000 0.202 219 K C 1.989 178.604 176.600 0.025 0.000 1.047 219 K CA 1.151 57.466 56.287 0.046 0.000 0.942 219 K CB -0.089 32.429 32.500 0.030 0.000 0.739 219 K HN 0.399 nan 8.250 nan 0.000 0.457 220 E N 0.508 120.726 120.200 0.030 0.000 2.268 220 E HA -0.103 4.244 4.350 -0.004 0.000 0.195 220 E C 1.392 177.996 176.600 0.007 0.000 0.995 220 E CA 0.880 57.282 56.400 0.003 0.000 0.836 220 E CB 0.138 29.828 29.700 -0.017 0.000 0.763 220 E HN 0.366 nan 8.360 nan 0.000 0.491 221 L N 0.570 121.832 121.223 0.064 0.000 2.728 221 L HA 0.167 4.505 4.340 -0.004 0.000 0.238 221 L C -0.155 176.707 176.870 -0.014 0.000 1.143 221 L CA -0.189 54.721 54.840 0.118 0.000 0.937 221 L CB -0.071 42.180 42.059 0.320 0.000 1.225 221 L HN -0.028 nan 8.230 nan 0.000 0.507 222 N N -0.190 118.465 118.700 -0.074 0.000 2.758 222 N HA -0.217 4.520 4.740 -0.004 0.000 0.248 222 N C -1.026 174.229 175.510 -0.426 0.000 1.076 222 N CA 0.980 53.901 53.050 -0.215 0.000 0.696 222 N CB -1.436 36.911 38.487 -0.234 0.000 0.979 222 N HN 0.305 nan 8.380 nan 0.000 0.550 223 Y N 0.261 120.592 120.300 0.052 0.000 2.524 223 Y HA 0.377 4.925 4.550 -0.004 0.000 0.344 223 Y C 0.952 176.879 175.900 0.044 0.000 1.012 223 Y CA -1.209 56.922 58.100 0.052 0.000 1.068 223 Y CB 1.037 39.544 38.460 0.077 0.000 1.249 223 Y HN 0.127 nan 8.280 nan 0.000 0.468 224 N N 0.007 118.827 118.700 0.199 0.000 2.408 224 N HA 0.289 5.027 4.740 -0.004 0.000 0.260 224 N C 0.836 176.417 175.510 0.119 0.000 1.242 224 N CA 0.046 53.169 53.050 0.121 0.000 0.959 224 N CB 0.613 39.149 38.487 0.082 0.000 1.201 224 N HN 0.683 nan 8.380 nan 0.000 0.511 225 K N -0.135 120.311 120.400 0.075 0.000 2.147 225 K HA -0.131 4.186 4.320 -0.004 0.000 0.205 225 K C 1.267 177.897 176.600 0.051 0.000 1.049 225 K CA 1.938 58.258 56.287 0.056 0.000 0.936 225 K CB -1.133 31.385 32.500 0.029 0.000 0.722 225 K HN 0.743 nan 8.250 nan 0.000 0.446 226 D N 0.221 120.652 120.400 0.051 0.000 2.123 226 D HA -0.105 4.533 4.640 -0.004 0.000 0.200 226 D C 1.873 178.205 176.300 0.054 0.000 0.976 226 D CA 1.130 55.156 54.000 0.045 0.000 0.831 226 D CB -0.109 40.715 40.800 0.039 0.000 0.974 226 D HN 0.678 nan 8.370 nan 0.000 0.469 227 E N 0.004 120.250 120.200 0.076 0.000 2.051 227 E HA -0.180 4.167 4.350 -0.004 0.000 0.192 227 E C 1.950 178.573 176.600 0.039 0.000 0.991 227 E CA 0.833 57.280 56.400 0.079 0.000 0.799 227 E CB -0.055 29.740 29.700 0.158 0.000 0.748 227 E HN 0.053 nan 8.360 nan 0.000 0.449 228 M N 1.389 121.025 119.600 0.060 0.000 2.117 228 M HA -0.181 4.297 4.480 -0.004 0.000 0.262 228 M C 1.981 178.311 176.300 0.051 0.000 1.065 228 M CA 1.731 57.059 55.300 0.045 0.000 1.114 228 M CB -0.124 32.533 32.600 0.096 0.000 1.361 228 M HN -0.166 nan 8.290 nan 0.000 0.408 229 K N -0.485 119.941 120.400 0.042 0.000 2.032 229 K HA -0.264 4.053 4.320 -0.004 0.000 0.209 229 K C 2.146 178.772 176.600 0.044 0.000 1.048 229 K CA 1.918 58.224 56.287 0.032 0.000 0.927 229 K CB -0.159 32.353 32.500 0.022 0.000 0.712 229 K HN 0.197 nan 8.250 nan 0.000 0.441 230 K N 0.979 121.409 120.400 0.049 0.000 2.057 230 K HA -0.049 4.269 4.320 -0.004 0.000 0.207 230 K C 1.888 178.548 176.600 0.100 0.000 1.049 230 K CA 1.352 57.676 56.287 0.062 0.000 0.931 230 K CB -0.200 32.334 32.500 0.055 0.000 0.714 230 K HN 0.186 nan 8.250 nan 0.000 0.440 231 I N 0.455 121.086 120.570 0.103 0.000 2.151 231 I HA -0.340 3.827 4.170 -0.004 0.000 0.243 231 I C 1.966 178.226 176.117 0.239 0.000 1.080 231 I CA 1.397 62.814 61.300 0.194 0.000 1.339 231 I CB -0.218 37.833 38.000 0.085 0.000 1.039 231 I HN 0.169 nan 8.210 nan 0.000 0.409 232 L N -0.099 121.216 121.223 0.153 0.000 2.217 232 L HA -0.155 4.183 4.340 -0.004 0.000 0.211 232 L C 2.406 179.316 176.870 0.068 0.000 1.107 232 L CA 1.019 55.928 54.840 0.115 0.000 0.783 232 L CB -0.536 41.548 42.059 0.042 0.000 0.919 232 L HN 0.246 nan 8.230 nan 0.000 0.442 233 E N 0.284 120.521 120.200 0.062 0.000 2.058 233 E HA -0.233 4.115 4.350 -0.004 0.000 0.194 233 E C 1.691 178.321 176.600 0.050 0.000 0.997 233 E CA 1.544 57.967 56.400 0.039 0.000 0.801 233 E CB -0.043 29.684 29.700 0.044 0.000 0.746 233 E HN 0.469 nan 8.360 nan 0.000 0.450 234 D N 0.159 120.631 120.400 0.119 0.000 2.117 234 D HA -0.138 4.500 4.640 -0.004 0.000 0.198 234 D C 1.700 178.040 176.300 0.067 0.000 0.982 234 D CA 0.638 54.748 54.000 0.182 0.000 0.828 234 D CB -0.373 40.653 40.800 0.378 0.000 0.967 234 D HN 0.056 nan 8.370 nan 0.000 0.464 235 F N 1.752 121.465 119.950 -0.396 0.000 2.095 235 F HA -0.138 4.387 4.527 -0.004 0.000 0.298 235 F C 2.189 177.755 175.800 -0.391 0.000 1.104 235 F CA 0.818 58.298 58.000 -0.868 0.000 1.232 235 F CB -0.715 37.813 39.000 -0.786 0.000 0.987 235 F HN -0.081 nan 8.300 nan 0.000 0.475 236 L N 0.490 121.539 121.223 -0.290 0.000 2.187 236 L HA -0.247 4.091 4.340 -0.004 0.000 0.213 236 L C 1.681 178.419 176.870 -0.220 0.000 1.100 236 L CA 1.658 56.319 54.840 -0.298 0.000 0.765 236 L CB -0.656 41.308 42.059 -0.158 0.000 0.904 236 L HN 0.064 nan 8.230 nan 0.000 0.437 237 N N -0.533 118.086 118.700 -0.134 0.000 2.515 237 N HA -0.094 4.644 4.740 -0.004 0.000 0.185 237 N C 1.722 177.192 175.510 -0.067 0.000 1.109 237 N CA 1.276 54.283 53.050 -0.071 0.000 0.903 237 N CB -0.211 38.273 38.487 -0.005 0.000 0.969 237 N HN 0.598 nan 8.380 nan 0.000 0.450 238 T N -1.646 112.835 114.554 -0.123 0.000 2.770 238 T HA -0.049 4.298 4.350 -0.004 0.000 0.263 238 T C 0.630 175.279 174.700 -0.084 0.000 1.039 238 T CA 0.609 62.670 62.100 -0.064 0.000 1.142 238 T CB -0.174 68.671 68.868 -0.039 0.000 0.868 238 T HN 0.418 nan 8.240 nan 0.000 0.435 239 N N -0.299 118.307 118.700 -0.156 0.000 2.961 239 N HA 0.361 5.099 4.740 -0.004 0.000 0.245 239 N C 0.589 176.013 175.510 -0.144 0.000 1.404 239 N CA -0.193 52.786 53.050 -0.118 0.000 0.880 239 N CB 1.098 39.533 38.487 -0.086 0.000 1.461 239 N HN -0.005 nan 8.380 nan 0.000 0.510 240 S N -0.684 114.955 115.700 -0.101 0.000 2.423 240 S HA -0.124 4.343 4.470 -0.004 0.000 0.231 240 S C 1.095 175.632 174.600 -0.104 0.000 1.014 240 S CA 0.990 59.132 58.200 -0.096 0.000 0.965 240 S CB -0.446 62.715 63.200 -0.066 0.000 0.785 240 S HN 0.588 nan 8.310 nan 0.000 0.495 241 E N 1.693 121.832 120.200 -0.101 0.000 2.051 241 E HA -0.008 4.340 4.350 -0.004 0.000 0.192 241 E C 2.011 178.533 176.600 -0.130 0.000 0.991 241 E CA 1.030 57.375 56.400 -0.092 0.000 0.799 241 E CB -0.426 29.234 29.700 -0.067 0.000 0.748 241 E HN 0.435 nan 8.360 nan 0.000 0.449 242 I N 1.154 121.598 120.570 -0.210 0.000 2.208 242 I HA -0.278 3.889 4.170 -0.004 0.000 0.245 242 I C 2.273 178.229 176.117 -0.270 0.000 1.097 242 I CA 1.361 62.463 61.300 -0.329 0.000 1.363 242 I CB -1.015 36.573 38.000 -0.687 0.000 1.051 242 I HN 0.193 nan 8.210 nan 0.000 0.413 243 K N 1.212 121.475 120.400 -0.228 0.000 2.009 243 K HA -0.232 4.085 4.320 -0.004 0.000 0.210 243 K C 1.823 178.352 176.600 -0.119 0.000 1.049 243 K CA 1.973 58.161 56.287 -0.165 0.000 0.929 243 K CB -0.045 32.376 32.500 -0.132 0.000 0.714 243 K HN 0.265 nan 8.250 nan 0.000 0.440 244 N N 0.964 119.603 118.700 -0.101 0.000 2.166 244 N HA -0.131 4.606 4.740 -0.004 0.000 0.186 244 N C 1.926 177.393 175.510 -0.071 0.000 1.019 244 N CA 1.061 54.065 53.050 -0.077 0.000 0.856 244 N CB -0.278 38.170 38.487 -0.064 0.000 0.993 244 N HN 0.216 nan 8.380 nan 0.000 0.426 245 L N 0.876 122.055 121.223 -0.074 0.000 2.005 245 L HA -0.076 4.262 4.340 -0.004 0.000 0.207 245 L C 2.206 179.047 176.870 -0.048 0.000 1.072 245 L CA 0.994 55.805 54.840 -0.049 0.000 0.744 245 L CB -0.550 41.492 42.059 -0.028 0.000 0.895 245 L HN 0.179 nan 8.230 nan 0.000 0.433 246 I N -3.189 117.340 120.570 -0.068 0.000 2.676 246 I HA -0.107 4.060 4.170 -0.004 0.000 0.259 246 I C 1.735 177.810 176.117 -0.070 0.000 1.194 246 I CA 1.202 62.465 61.300 -0.062 0.000 1.473 246 I CB -0.410 37.546 38.000 -0.074 0.000 1.096 246 I HN 0.200 nan 8.210 nan 0.000 0.443 247 N N 1.233 119.890 118.700 -0.071 0.000 2.463 247 N HA -0.016 4.721 4.740 -0.004 0.000 0.181 247 N C 0.565 176.037 175.510 -0.063 0.000 1.078 247 N CA 0.472 53.483 53.050 -0.065 0.000 0.902 247 N CB -0.137 38.313 38.487 -0.061 0.000 0.970 247 N HN 0.533 nan 8.380 nan 0.000 0.451 248 E N 1.301 121.459 120.200 -0.070 0.000 2.319 248 E HA 0.149 4.497 4.350 -0.004 0.000 0.268 248 E C -0.427 176.117 176.600 -0.094 0.000 1.050 248 E CA -0.422 55.928 56.400 -0.084 0.000 0.878 248 E CB 0.729 30.375 29.700 -0.090 0.000 1.066 248 E HN -0.092 nan 8.360 nan 0.000 0.406 249 K N 2.596 122.926 120.400 -0.117 0.000 2.448 249 K HA 0.020 4.338 4.320 -0.004 0.000 0.278 249 K C 1.018 177.538 176.600 -0.133 0.000 1.009 249 K CA -0.234 55.996 56.287 -0.096 0.000 0.995 249 K CB 0.735 33.194 32.500 -0.068 0.000 0.917 249 K HN 0.370 nan 8.250 nan 0.000 0.481 250 V N 3.659 123.526 119.914 -0.079 0.000 2.250 250 V HA -0.329 3.788 4.120 -0.004 0.000 0.253 250 V C 1.871 177.928 176.094 -0.062 0.000 1.065 250 V CA 2.284 64.475 62.300 -0.181 0.000 1.039 250 V CB -0.763 30.836 31.823 -0.373 0.000 0.647 250 V HN 0.852 nan 8.190 nan 0.000 0.446 251 F N 0.618 120.575 119.950 0.011 0.000 2.699 251 F HA 0.070 4.594 4.527 -0.004 0.000 0.298 251 F C 1.838 177.807 175.800 0.283 0.000 1.154 251 F CA 0.953 59.133 58.000 0.299 0.000 1.457 251 F CB -0.672 38.500 39.000 0.287 0.000 1.106 251 F HN 0.028 nan 8.300 nan 0.000 0.585 252 K N 0.319 120.383 120.400 -0.559 0.000 2.356 252 K HA 0.154 4.472 4.320 -0.004 0.000 0.195 252 K C 0.055 176.537 176.600 -0.197 0.000 1.037 252 K CA -0.112 55.864 56.287 -0.518 0.000 1.014 252 K CB 0.056 32.176 32.500 -0.632 0.000 0.815 252 K HN 0.191 nan 8.250 nan 0.000 0.507 253 L N 2.287 123.482 121.223 -0.047 0.000 2.410 253 L HA -0.003 4.335 4.340 -0.004 0.000 0.273 253 L C 0.675 177.609 176.870 0.107 0.000 1.152 253 L CA 0.212 55.072 54.840 0.033 0.000 0.855 253 L CB 0.938 43.042 42.059 0.076 0.000 1.129 253 L HN 0.077 nan 8.230 nan 0.000 0.463 254 S N 2.122 117.846 115.700 0.041 0.000 2.584 254 S HA 0.134 4.602 4.470 -0.004 0.000 0.270 254 S C 1.398 176.078 174.600 0.133 0.000 1.346 254 S CA -0.728 57.502 58.200 0.050 0.000 1.018 254 S CB 0.813 64.027 63.200 0.023 0.000 0.899 254 S HN 0.341 nan 8.310 nan 0.000 0.542 255 V N 2.347 122.332 119.914 0.117 0.000 2.282 255 V HA -0.229 3.889 4.120 -0.004 0.000 0.249 255 V C 2.741 178.687 176.094 -0.246 0.000 1.057 255 V CA 2.454 64.733 62.300 -0.035 0.000 1.032 255 V CB -1.179 30.535 31.823 -0.182 0.000 0.645 255 V HN 1.052 nan 8.190 nan 0.000 0.447 256 K N -0.063 120.210 120.400 -0.211 0.000 2.044 256 K HA -0.274 4.044 4.320 -0.004 0.000 0.210 256 K C 1.862 178.490 176.600 0.047 0.000 1.049 256 K CA 2.292 58.576 56.287 -0.006 0.000 0.927 256 K CB -0.282 32.359 32.500 0.235 0.000 0.713 256 K HN 0.466 nan 8.250 nan 0.000 0.443 257 D N 0.368 120.806 120.400 0.063 0.000 2.149 257 D HA -0.092 4.546 4.640 -0.004 0.000 0.201 257 D C 1.969 178.339 176.300 0.115 0.000 0.972 257 D CA 1.030 55.077 54.000 0.079 0.000 0.835 257 D CB -0.082 40.756 40.800 0.062 0.000 0.966 257 D HN 0.312 nan 8.370 nan 0.000 0.476 258 I N 0.421 121.085 120.570 0.156 0.000 2.179 258 I HA -0.231 3.937 4.170 -0.004 0.000 0.242 258 I C 2.428 178.701 176.117 0.261 0.000 1.088 258 I CA 0.606 62.066 61.300 0.266 0.000 1.357 258 I CB -0.199 38.010 38.000 0.349 0.000 1.051 258 I HN -0.117 nan 8.210 nan 0.000 0.409 259 V N 1.232 121.243 119.914 0.161 0.000 2.261 259 V HA -0.318 3.800 4.120 -0.004 0.000 0.246 259 V C 2.288 178.408 176.094 0.044 0.000 1.047 259 V CA 2.491 64.817 62.300 0.044 0.000 1.015 259 V CB -0.927 30.825 31.823 -0.118 0.000 0.642 259 V HN 0.503 nan 8.190 nan 0.000 0.446 260 N N 0.105 118.846 118.700 0.067 0.000 2.069 260 N HA -0.188 4.550 4.740 -0.004 0.000 0.191 260 N C 1.653 177.218 175.510 0.093 0.000 1.031 260 N CA 1.708 54.804 53.050 0.077 0.000 0.852 260 N CB -0.337 38.198 38.487 0.080 0.000 1.018 260 N HN 0.338 nan 8.380 nan 0.000 0.423 261 L N 0.613 121.896 121.223 0.100 0.000 1.989 261 L HA -0.149 4.188 4.340 -0.004 0.000 0.211 261 L C 2.446 179.342 176.870 0.044 0.000 1.071 261 L CA 2.334 57.250 54.840 0.127 0.000 0.749 261 L CB -1.277 40.882 42.059 0.167 0.000 0.890 261 L HN 0.422 nan 8.230 nan 0.000 0.431 262 S N -0.695 114.869 115.700 -0.227 0.000 2.370 262 S HA -0.222 4.246 4.470 -0.004 0.000 0.226 262 S C 1.893 176.539 174.600 0.078 0.000 1.033 262 S CA 1.373 59.331 58.200 -0.403 0.000 1.011 262 S CB -1.038 61.907 63.200 -0.426 0.000 0.852 262 S HN 0.545 nan 8.310 nan 0.000 0.457 263 N N 1.979 120.729 118.700 0.083 0.000 2.061 263 N HA -0.099 4.638 4.740 -0.004 0.000 0.193 263 N C 1.810 177.413 175.510 0.155 0.000 1.030 263 N CA 1.856 54.968 53.050 0.104 0.000 0.856 263 N CB -0.515 38.011 38.487 0.064 0.000 1.023 263 N HN 0.687 nan 8.380 nan 0.000 0.424 264 E N -0.784 119.538 120.200 0.203 0.000 2.107 264 E HA -0.114 4.234 4.350 -0.004 0.000 0.191 264 E C 1.524 178.334 176.600 0.350 0.000 0.982 264 E CA 0.432 57.012 56.400 0.301 0.000 0.809 264 E CB -0.162 29.759 29.700 0.367 0.000 0.756 264 E HN 0.233 nan 8.360 nan 0.000 0.459 265 F N 0.830 120.800 119.950 0.033 0.000 2.146 265 F HA -0.216 4.308 4.527 -0.004 0.000 0.298 265 F C 2.178 177.802 175.800 -0.292 0.000 1.096 265 F CA 1.074 58.840 58.000 -0.389 0.000 1.275 265 F CB -0.672 38.173 39.000 -0.259 0.000 1.008 265 F HN 0.016 nan 8.300 nan 0.000 0.480 266 Y N 1.244 121.242 120.300 -0.503 0.000 2.081 266 Y HA -0.269 4.279 4.550 -0.004 0.000 0.280 266 Y C 2.654 178.283 175.900 -0.452 0.000 1.163 266 Y CA 2.308 59.863 58.100 -0.909 0.000 1.135 266 Y CB -0.612 37.380 38.460 -0.781 0.000 0.970 266 Y HN -0.032 nan 8.280 nan 0.000 0.498 267 R N -1.138 119.224 120.500 -0.230 0.000 2.091 267 R HA -0.201 4.137 4.340 -0.004 0.000 0.238 267 R C 2.260 178.453 176.300 -0.179 0.000 1.136 267 R CA 1.740 57.723 56.100 -0.195 0.000 0.959 267 R CB -0.910 29.401 30.300 0.018 0.000 0.856 267 R HN 0.436 nan 8.270 nan 0.000 0.437 268 F N 1.588 121.416 119.950 -0.204 0.000 2.095 268 F HA -0.194 4.331 4.527 -0.004 0.000 0.298 268 F C 1.929 177.552 175.800 -0.296 0.000 1.104 268 F CA 1.528 59.434 58.000 -0.158 0.000 1.232 268 F CB -0.233 38.719 39.000 -0.081 0.000 0.987 268 F HN -0.098 nan 8.300 nan 0.000 0.475 269 L N -0.225 120.732 121.223 -0.444 0.000 2.093 269 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 269 L C 2.556 179.149 176.870 -0.462 0.000 1.085 269 L CA 0.849 55.383 54.840 -0.511 0.000 0.755 269 L CB -0.744 40.982 42.059 -0.555 0.000 0.904 269 L HN 0.175 nan 8.230 nan 0.000 0.435 270 Q N -0.367 119.099 119.800 -0.558 0.000 2.167 270 Q HA -0.181 4.156 4.340 -0.004 0.000 0.202 270 Q C 1.806 177.610 176.000 -0.327 0.000 0.970 270 Q CA 1.219 56.740 55.803 -0.471 0.000 0.855 270 Q CB -0.497 27.875 28.738 -0.609 0.000 0.911 270 Q HN 0.406 nan 8.270 nan 0.000 0.438 271 N N 0.608 119.106 118.700 -0.335 0.000 2.515 271 N HA -0.062 4.676 4.740 -0.004 0.000 0.185 271 N C 0.364 175.692 175.510 -0.304 0.000 1.109 271 N CA 0.226 53.113 53.050 -0.271 0.000 0.903 271 N CB 0.311 38.658 38.487 -0.234 0.000 0.969 271 N HN 0.086 nan 8.380 nan 0.000 0.450 272 R N 0.000 120.273 120.500 -0.378 0.000 2.786 272 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 272 R CA 0.000 55.901 56.100 -0.331 0.000 0.921 272 R CB 0.000 30.006 30.300 -0.491 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535