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 2ph9_1_E DATA FIRST_RESID -4 DATA SEQUENCE DDDKLHSQAN LMRLKSDLFN RSXMYPGPTK DDPLTVTLGF TLQDIVKADS DATA SEQUENCE STNEVDLVYY EQQRWKLNSL MWDPNEYGNI TDFRTSAADI WTPDITAYSS DATA SEQUENCE TRPVQVLSPQ IAVVTHDGSV MFIPAQRLSF McDPTGVDSE EGATcAVKFG DATA SEQUENCE SWVYSGFEID LKTDTDQVDL SSYYASSKYE ILSATQTRQV QHYSCCPEPY DATA SEQUENCE IDVNLVVKFR ERR 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 -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.313 176.300 0.022 0.000 2.045 -4 D CA 0.000 54.005 54.000 0.009 0.000 0.868 -4 D CB 0.000 40.806 40.800 0.010 0.000 0.688 -3 D N 1.569 121.976 120.400 0.012 0.000 2.117 -3 D HA -0.083 4.559 4.640 0.003 0.000 0.198 -3 D C 1.162 177.471 176.300 0.014 0.000 0.982 -3 D CA 1.182 55.202 54.000 0.033 0.000 0.828 -3 D CB -0.145 40.638 40.800 -0.028 0.000 0.967 -3 D HN 0.228 nan 8.370 nan 0.000 0.464 -2 D N 0.301 120.664 120.400 -0.062 0.000 2.172 -2 D HA -0.158 4.483 4.640 0.003 0.000 0.196 -2 D C 1.859 178.176 176.300 0.029 0.000 0.999 -2 D CA 1.185 55.149 54.000 -0.059 0.000 0.856 -2 D CB 0.050 40.822 40.800 -0.046 0.000 0.934 -2 D HN 0.185 nan 8.370 nan 0.000 0.453 -1 K N -0.237 120.186 120.400 0.038 0.000 2.116 -1 K HA 0.073 4.395 4.320 0.003 0.000 0.203 -1 K C 2.097 178.736 176.600 0.065 0.000 1.052 -1 K CA 0.200 56.514 56.287 0.045 0.000 0.952 -1 K CB -0.055 32.461 32.500 0.028 0.000 0.729 -1 K HN 0.119 nan 8.250 nan 0.000 0.446 0 L N 0.480 121.757 121.223 0.090 0.000 2.083 0 L HA -0.213 4.129 4.340 0.003 0.000 0.209 0 L C 2.062 178.988 176.870 0.092 0.000 1.083 0 L CA 1.413 56.304 54.840 0.085 0.000 0.752 0 L CB -0.145 41.972 42.059 0.098 0.000 0.899 0 L HN 0.278 nan 8.230 nan 0.000 0.433 1 H N -1.043 118.021 119.070 -0.009 0.000 2.326 1 H HA -0.131 4.427 4.556 0.003 0.000 0.301 1 H C 2.547 177.870 175.328 -0.009 0.000 1.081 1 H CA 1.668 57.710 56.048 -0.010 0.000 1.334 1 H CB -0.271 29.486 29.762 -0.007 0.000 1.385 1 H HN 0.415 nan 8.280 nan 0.000 0.504 2 S N 0.189 115.966 115.700 0.128 0.000 2.399 2 S HA -0.211 4.261 4.470 0.003 0.000 0.231 2 S C 1.970 176.583 174.600 0.022 0.000 1.022 2 S CA 1.199 59.438 58.200 0.066 0.000 0.983 2 S CB -0.177 63.056 63.200 0.056 0.000 0.803 2 S HN 0.458 nan 8.310 nan 0.000 0.480 3 Q N 1.089 120.898 119.800 0.015 0.000 2.046 3 Q HA 0.055 4.397 4.340 0.003 0.000 0.200 3 Q C 2.649 178.622 176.000 -0.045 0.000 0.975 3 Q CA 1.352 57.145 55.803 -0.017 0.000 0.836 3 Q CB -0.525 28.207 28.738 -0.010 0.000 0.896 3 Q HN 0.752 nan 8.270 nan 0.000 0.428 4 A N 1.393 124.183 122.820 -0.050 0.000 1.908 4 A HA -0.229 4.093 4.320 0.003 0.000 0.218 4 A C 1.746 179.289 177.584 -0.069 0.000 1.181 4 A CA 1.640 53.629 52.037 -0.079 0.000 0.627 4 A CB -0.521 18.400 19.000 -0.131 0.000 0.818 4 A HN 0.312 nan 8.150 nan 0.000 0.445 5 N N -0.309 118.368 118.700 -0.039 0.000 2.142 5 N HA -0.120 4.622 4.740 0.003 0.000 0.186 5 N C 1.588 177.060 175.510 -0.063 0.000 1.023 5 N CA 1.416 54.467 53.050 0.001 0.000 0.852 5 N CB -0.541 37.973 38.487 0.044 0.000 0.998 5 N HN 0.404 nan 8.380 nan 0.000 0.424 6 L N 1.024 122.175 121.223 -0.120 0.000 2.056 6 L HA 0.035 4.377 4.340 0.003 0.000 0.207 6 L C 2.120 178.794 176.870 -0.327 0.000 1.078 6 L CA 1.428 56.117 54.840 -0.250 0.000 0.749 6 L CB -0.564 41.389 42.059 -0.177 0.000 0.901 6 L HN 0.112 nan 8.230 nan 0.000 0.433 7 M N -1.255 118.222 119.600 -0.206 0.000 2.175 7 M HA -0.198 4.283 4.480 0.003 0.000 0.264 7 M C 2.436 178.615 176.300 -0.201 0.000 1.063 7 M CA 1.587 56.772 55.300 -0.191 0.000 1.119 7 M CB -0.322 32.210 32.600 -0.114 0.000 1.377 7 M HN 0.212 nan 8.290 nan 0.000 0.415 8 R N 0.625 121.036 120.500 -0.148 0.000 2.081 8 R HA -0.191 4.151 4.340 0.003 0.000 0.235 8 R C 2.124 178.316 176.300 -0.180 0.000 1.131 8 R CA 1.435 57.480 56.100 -0.092 0.000 0.960 8 R CB -0.340 29.968 30.300 0.013 0.000 0.856 8 R HN 0.255 nan 8.270 nan 0.000 0.436 9 L N 1.413 122.405 121.223 -0.385 0.000 1.994 9 L HA -0.162 4.179 4.340 0.003 0.000 0.208 9 L C 1.811 178.143 176.870 -0.897 0.000 1.071 9 L CA 1.944 56.220 54.840 -0.940 0.000 0.745 9 L CB -0.425 40.834 42.059 -1.334 0.000 0.892 9 L HN 0.064 nan 8.230 nan 0.000 0.431 10 K N -0.819 119.043 120.400 -0.896 0.000 2.063 10 K HA -0.192 4.130 4.320 0.003 0.000 0.208 10 K C 2.348 178.540 176.600 -0.680 0.000 1.048 10 K CA 1.600 57.290 56.287 -0.995 0.000 0.928 10 K CB -0.431 31.660 32.500 -0.683 0.000 0.713 10 K HN 0.488 nan 8.250 nan 0.000 0.442 11 S N 1.435 116.915 115.700 -0.367 0.000 2.343 11 S HA -0.201 4.271 4.470 0.003 0.000 0.219 11 S C 1.483 175.979 174.600 -0.174 0.000 1.033 11 S CA 1.855 59.947 58.200 -0.181 0.000 1.014 11 S CB -0.388 62.746 63.200 -0.111 0.000 0.915 11 S HN 0.182 nan 8.310 nan 0.000 0.435 12 D N 1.046 121.333 120.400 -0.188 0.000 2.203 12 D HA -0.085 4.557 4.640 0.003 0.000 0.199 12 D C 1.842 178.055 176.300 -0.144 0.000 0.997 12 D CA 1.029 54.960 54.000 -0.114 0.000 0.863 12 D CB -0.283 40.495 40.800 -0.036 0.000 0.928 12 D HN 0.412 nan 8.370 nan 0.000 0.458 13 L N -1.421 119.606 121.223 -0.327 0.000 2.168 13 L HA 0.044 4.386 4.340 0.003 0.000 0.203 13 L C 2.070 178.900 176.870 -0.068 0.000 1.078 13 L CA 0.587 55.254 54.840 -0.290 0.000 0.780 13 L CB -0.171 41.535 42.059 -0.589 0.000 0.939 13 L HN 0.029 nan 8.230 nan 0.000 0.451 14 F N -0.760 119.184 119.950 -0.010 0.000 2.383 14 F HA 0.063 4.591 4.527 0.003 0.000 0.287 14 F C 1.104 176.917 175.800 0.022 0.000 1.069 14 F CA 0.069 58.083 58.000 0.022 0.000 1.402 14 F CB 0.221 39.227 39.000 0.010 0.000 1.116 14 F HN -0.007 nan 8.300 nan 0.000 0.549 15 N N 1.317 120.121 118.700 0.173 0.000 3.170 15 N HA 0.292 5.034 4.740 0.003 0.000 0.305 15 N C -0.933 174.613 175.510 0.060 0.000 1.499 15 N CA -0.129 52.982 53.050 0.103 0.000 1.110 15 N CB 0.476 39.009 38.487 0.076 0.000 1.390 15 N HN 0.151 nan 8.380 nan 0.000 0.508 16 R N 0.368 120.910 120.500 0.071 0.000 6.476 16 R HA -0.103 4.238 4.340 0.003 0.000 0.240 16 R C -1.177 175.165 176.300 0.070 0.000 0.896 16 R CA -0.353 55.780 56.100 0.054 0.000 1.556 16 R CB -0.491 29.828 30.300 0.031 0.000 1.228 16 R HN 0.253 nan 8.270 nan 0.000 0.798 20 Y N 3.083 123.434 120.300 0.084 0.000 2.342 20 Y HA 0.669 5.222 4.550 0.005 0.000 0.338 20 Y C -1.745 174.157 175.900 0.003 0.000 0.965 20 Y CA -1.045 57.071 58.100 0.027 0.000 1.159 20 Y CB 1.509 39.987 38.460 0.031 0.000 1.157 20 Y HN 0.287 nan 8.280 nan 0.000 0.486 21 P HA 0.274 nan 4.420 nan 0.000 0.257 21 P C 0.148 177.103 177.300 -0.575 0.000 1.281 21 P CA 0.737 63.607 63.100 -0.383 0.000 0.826 21 P CB 0.232 31.783 31.700 -0.249 0.000 1.237 22 G N 1.685 109.654 108.800 -1.384 0.000 2.746 22 G HA2 -0.100 3.862 3.960 0.003 0.000 0.685 22 G HA3 -0.100 3.862 3.960 0.003 0.000 0.685 22 G C -3.111 171.187 174.900 -1.004 0.000 1.350 22 G CA -0.795 43.532 45.100 -1.289 0.000 0.837 22 G HN 0.142 nan 8.290 nan 0.000 0.564 23 P HA 0.492 nan 4.420 nan 0.000 0.274 23 P C 0.306 177.470 177.300 -0.227 0.000 1.237 23 P CA 0.612 63.462 63.100 -0.416 0.000 0.793 23 P CB 1.319 32.753 31.700 -0.444 0.000 0.977 24 T N -3.016 111.472 114.554 -0.109 0.000 2.838 24 T HA 0.375 4.727 4.350 0.003 0.000 0.292 24 T C 1.036 175.737 174.700 0.001 0.000 1.113 24 T CA -0.833 61.257 62.100 -0.017 0.000 1.008 24 T CB 1.346 70.197 68.868 -0.028 0.000 1.259 24 T HN 0.141 nan 8.240 nan 0.000 0.520 25 K N 0.054 120.465 120.400 0.018 0.000 2.160 25 K HA -0.104 4.218 4.320 0.003 0.000 0.206 25 K C 1.234 177.803 176.600 -0.051 0.000 1.047 25 K CA 1.840 58.116 56.287 -0.019 0.000 0.930 25 K CB -0.103 32.362 32.500 -0.058 0.000 0.720 25 K HN 0.513 nan 8.250 nan 0.000 0.450 26 D N -0.036 120.340 120.400 -0.040 0.000 2.348 26 D HA -0.054 4.588 4.640 0.003 0.000 0.211 26 D C -0.151 176.132 176.300 -0.027 0.000 0.998 26 D CA 0.847 54.824 54.000 -0.039 0.000 0.873 26 D CB 0.314 41.094 40.800 -0.033 0.000 0.925 26 D HN 0.104 nan 8.370 nan 0.000 0.524 27 D N 0.316 120.701 120.400 -0.025 0.000 2.735 27 D HA 0.151 4.793 4.640 0.003 0.000 0.291 27 D C -2.675 173.611 176.300 -0.024 0.000 1.205 27 D CA -1.738 52.254 54.000 -0.015 0.000 0.777 27 D CB 1.281 42.078 40.800 -0.005 0.000 1.234 27 D HN -0.113 nan 8.370 nan 0.000 0.520 28 P HA 0.369 nan 4.420 nan 0.000 0.276 28 P C -0.863 176.427 177.300 -0.017 0.000 1.261 28 P CA -0.786 62.304 63.100 -0.016 0.000 0.800 28 P CB 1.451 33.163 31.700 0.020 0.000 1.066 29 L N 0.228 121.435 121.223 -0.027 0.000 2.409 29 L HA 0.556 4.897 4.340 0.003 0.000 0.262 29 L C -0.842 176.049 176.870 0.035 0.000 0.992 29 L CA -0.112 54.724 54.840 -0.006 0.000 0.817 29 L CB 2.171 44.188 42.059 -0.071 0.000 1.350 29 L HN 0.265 nan 8.230 nan 0.000 0.411 30 T N 3.181 117.780 114.554 0.075 0.000 2.770 30 T HA 0.602 4.953 4.350 0.003 0.000 0.283 30 T C -0.742 174.046 174.700 0.147 0.000 0.988 30 T CA -0.376 61.779 62.100 0.091 0.000 0.957 30 T CB 1.246 70.159 68.868 0.076 0.000 0.930 30 T HN 0.332 nan 8.240 nan 0.000 0.443 31 V N 3.921 123.918 119.914 0.138 0.000 2.394 31 V HA 0.400 4.521 4.120 0.003 0.000 0.282 31 V C 0.482 176.656 176.094 0.133 0.000 1.031 31 V CA -0.685 61.725 62.300 0.183 0.000 0.881 31 V CB 1.608 33.511 31.823 0.133 0.000 0.982 31 V HN 0.926 nan 8.190 nan 0.000 0.451 32 T N 6.978 121.615 114.554 0.138 0.000 2.744 32 T HA 0.595 4.947 4.350 0.003 0.000 0.291 32 T C -0.249 174.468 174.700 0.029 0.000 0.957 32 T CA -0.172 61.971 62.100 0.072 0.000 1.002 32 T CB 0.460 69.362 68.868 0.055 0.000 0.919 32 T HN 0.334 nan 8.240 nan 0.000 0.468 33 L N 2.659 123.870 121.223 -0.021 0.000 2.325 33 L HA 0.833 5.175 4.340 0.003 0.000 0.278 33 L C 0.651 177.412 176.870 -0.181 0.000 1.023 33 L CA -0.724 54.028 54.840 -0.147 0.000 0.811 33 L CB 1.764 43.725 42.059 -0.162 0.000 1.249 33 L HN 0.765 nan 8.230 nan 0.000 0.431 34 G N 1.594 110.185 108.800 -0.348 0.000 2.719 34 G HA2 0.661 4.623 3.960 0.003 0.000 0.298 34 G HA3 0.661 4.623 3.960 0.003 0.000 0.298 34 G C -1.733 172.876 174.900 -0.485 0.000 1.411 34 G CA -0.329 44.618 45.100 -0.255 0.000 0.991 34 G HN 0.225 nan 8.290 nan 0.000 0.509 35 F N 0.519 120.395 119.950 -0.124 0.000 2.469 35 F HA 0.584 5.113 4.527 0.003 0.000 0.332 35 F C 0.538 176.299 175.800 -0.064 0.000 1.103 35 F CA -0.589 57.327 58.000 -0.141 0.000 0.979 35 F CB 3.008 41.832 39.000 -0.294 0.000 1.137 35 F HN 0.233 nan 8.300 nan 0.000 0.463 36 T N 4.583 119.222 114.554 0.140 0.000 2.842 36 T HA 0.329 4.681 4.350 0.003 0.000 0.308 36 T C -0.801 173.891 174.700 -0.013 0.000 1.041 36 T CA -0.410 61.715 62.100 0.041 0.000 0.964 36 T CB 0.654 69.528 68.868 0.010 0.000 0.972 36 T HN 0.337 nan 8.240 nan 0.000 0.460 37 L N 4.063 125.320 121.223 0.056 0.000 2.315 37 L HA 0.316 4.658 4.340 0.003 0.000 0.283 37 L C 1.226 178.171 176.870 0.126 0.000 1.089 37 L CA 0.508 55.420 54.840 0.119 0.000 0.833 37 L CB 0.612 42.756 42.059 0.141 0.000 1.170 37 L HN 0.636 nan 8.230 nan 0.000 0.442 38 Q N 1.849 121.632 119.800 -0.029 0.000 2.226 38 Q HA 0.121 4.463 4.340 0.003 0.000 0.199 38 Q C -0.427 175.383 176.000 -0.318 0.000 0.945 38 Q CA 0.623 56.322 55.803 -0.173 0.000 0.861 38 Q CB 0.682 29.252 28.738 -0.280 0.000 0.953 38 Q HN 0.717 nan 8.270 nan 0.000 0.490 39 D N -1.052 119.248 120.400 -0.167 0.000 2.836 39 D HA 0.248 4.890 4.640 0.003 0.000 0.215 39 D C -1.503 174.846 176.300 0.082 0.000 1.255 39 D CA -0.370 53.490 54.000 -0.233 0.000 0.822 39 D CB 1.389 42.096 40.800 -0.154 0.000 1.656 39 D HN -0.040 nan 8.370 nan 0.000 0.511 40 I N 3.793 124.495 120.570 0.218 0.000 2.322 40 I HA 0.116 4.288 4.170 0.003 0.000 0.292 40 I C 1.503 177.714 176.117 0.157 0.000 1.060 40 I CA -0.430 60.926 61.300 0.094 0.000 1.309 40 I CB 1.367 39.303 38.000 -0.107 0.000 1.415 40 I HN 0.268 nan 8.210 nan 0.000 0.492 41 V N 5.460 125.430 119.914 0.094 0.000 2.446 41 V HA -0.007 4.114 4.120 0.003 0.000 0.244 41 V C 0.793 176.998 176.094 0.185 0.000 1.039 41 V CA 1.282 63.657 62.300 0.125 0.000 1.045 41 V CB -0.334 31.526 31.823 0.063 0.000 0.681 41 V HN 0.718 nan 8.190 nan 0.000 0.459 42 K N -0.516 119.948 120.400 0.106 0.000 2.557 42 K HA 0.620 4.942 4.320 0.003 0.000 0.257 42 K C -1.832 174.756 176.600 -0.019 0.000 0.933 42 K CA -0.251 56.106 56.287 0.116 0.000 0.820 42 K CB 2.157 34.702 32.500 0.074 0.000 1.330 42 K HN 0.101 nan 8.250 nan 0.000 0.432 43 A N 3.030 125.866 122.820 0.028 0.000 2.332 43 A HA 0.342 4.664 4.320 0.003 0.000 0.300 43 A C -1.523 176.082 177.584 0.035 0.000 1.153 43 A CA -0.599 51.414 52.037 -0.040 0.000 0.764 43 A CB 1.185 20.131 19.000 -0.090 0.000 1.174 43 A HN 0.639 nan 8.150 nan 0.000 0.467 44 D N 2.566 122.961 120.400 -0.009 0.000 2.427 44 D HA 0.274 4.916 4.640 0.003 0.000 0.226 44 D C 1.156 177.453 176.300 -0.006 0.000 1.076 44 D CA 0.272 54.275 54.000 0.004 0.000 0.849 44 D CB 1.313 42.107 40.800 -0.009 0.000 1.052 44 D HN 0.408 nan 8.370 nan 0.000 0.515 45 S N 1.404 117.111 115.700 0.012 0.000 2.603 45 S HA -0.090 4.382 4.470 0.003 0.000 0.220 45 S C 1.575 176.174 174.600 -0.002 0.000 0.967 45 S CA 0.546 58.748 58.200 0.003 0.000 0.920 45 S CB -0.122 63.087 63.200 0.014 0.000 0.773 45 S HN 0.324 nan 8.310 nan 0.000 0.529 46 S N 1.291 116.991 115.700 -0.000 0.000 2.501 46 S HA 0.008 4.479 4.470 0.003 0.000 0.220 46 S C 1.611 176.205 174.600 -0.009 0.000 0.997 46 S CA 0.700 58.898 58.200 -0.002 0.000 0.919 46 S CB -0.538 62.663 63.200 0.002 0.000 0.778 46 S HN 0.720 nan 8.310 nan 0.000 0.523 47 T N -2.377 112.168 114.554 -0.015 0.000 3.004 47 T HA 0.283 4.635 4.350 0.003 0.000 0.266 47 T C 0.038 174.717 174.700 -0.035 0.000 0.986 47 T CA -0.177 61.910 62.100 -0.021 0.000 0.902 47 T CB -0.435 68.421 68.868 -0.020 0.000 1.118 47 T HN 0.198 nan 8.240 nan 0.000 0.522 48 N N 2.338 121.013 118.700 -0.042 0.000 2.696 48 N HA -0.124 4.618 4.740 0.003 0.000 0.256 48 N C -1.044 174.399 175.510 -0.112 0.000 1.031 48 N CA 0.865 53.876 53.050 -0.066 0.000 0.730 48 N CB -1.262 37.194 38.487 -0.051 0.000 0.894 48 N HN 0.775 nan 8.380 nan 0.000 0.544 49 E N -0.727 119.396 120.200 -0.128 0.000 2.248 49 E HA 0.656 5.008 4.350 0.003 0.000 0.267 49 E C -0.561 175.892 176.600 -0.244 0.000 0.877 49 E CA -0.881 55.404 56.400 -0.192 0.000 0.759 49 E CB 2.423 32.059 29.700 -0.106 0.000 1.182 49 E HN -0.032 nan 8.360 nan 0.000 0.418 50 V N 2.158 121.805 119.914 -0.445 0.000 2.769 50 V HA 0.314 4.435 4.120 0.003 0.000 0.312 50 V C -1.079 174.889 176.094 -0.209 0.000 1.061 50 V CA -0.829 61.242 62.300 -0.381 0.000 0.931 50 V CB 2.200 33.703 31.823 -0.533 0.000 1.010 50 V HN 0.644 nan 8.190 nan 0.000 0.433 51 D N 3.739 124.099 120.400 -0.068 0.000 2.344 51 D HA 0.630 5.272 4.640 0.003 0.000 0.239 51 D C -0.608 175.749 176.300 0.095 0.000 1.064 51 D CA -0.055 53.978 54.000 0.056 0.000 0.829 51 D CB 1.559 42.378 40.800 0.032 0.000 1.129 51 D HN 0.262 nan 8.370 nan 0.000 0.506 52 L N 1.122 122.468 121.223 0.204 0.000 2.322 52 L HA 0.713 5.055 4.340 0.003 0.000 0.269 52 L C -0.512 176.440 176.870 0.137 0.000 1.012 52 L CA -1.270 53.694 54.840 0.208 0.000 0.815 52 L CB 1.950 44.210 42.059 0.336 0.000 1.295 52 L HN -0.003 nan 8.230 nan 0.000 0.438 53 V N 1.729 121.694 119.914 0.086 0.000 2.531 53 V HA 0.530 4.652 4.120 0.003 0.000 0.301 53 V C -1.164 174.918 176.094 -0.020 0.000 1.034 53 V CA -0.551 61.707 62.300 -0.070 0.000 0.865 53 V CB 1.492 33.270 31.823 -0.075 0.000 0.995 53 V HN 0.702 nan 8.190 nan 0.000 0.424 54 Y N 2.478 122.772 120.300 -0.009 0.000 2.670 54 Y HA 0.757 5.308 4.550 0.003 0.000 0.334 54 Y C -1.590 174.338 175.900 0.047 0.000 1.185 54 Y CA -2.040 56.018 58.100 -0.070 0.000 1.053 54 Y CB 1.341 39.831 38.460 0.051 0.000 1.298 54 Y HN 0.487 nan 8.280 nan 0.000 0.459 55 Y N 0.642 121.082 120.300 0.234 0.000 2.331 55 Y HA 0.382 4.933 4.550 0.003 0.000 0.338 55 Y C -0.055 175.896 175.900 0.085 0.000 0.992 55 Y CA -1.029 57.116 58.100 0.075 0.000 1.121 55 Y CB 1.838 40.291 38.460 -0.011 0.000 1.184 55 Y HN 0.625 nan 8.280 nan 0.000 0.469 56 E N 4.339 124.612 120.200 0.123 0.000 2.035 56 E HA 0.065 4.416 4.350 0.003 0.000 0.271 56 E C -0.870 175.552 176.600 -0.297 0.000 0.953 56 E CA -0.547 55.677 56.400 -0.293 0.000 0.777 56 E CB 0.783 30.342 29.700 -0.235 0.000 1.104 56 E HN 0.649 nan 8.360 nan 0.000 0.408 57 Q N 3.759 123.383 119.800 -0.292 0.000 2.293 57 Q HA 0.062 4.403 4.340 0.003 0.000 0.263 57 Q C -0.858 175.054 176.000 -0.148 0.000 1.002 57 Q CA 0.154 55.849 55.803 -0.180 0.000 0.910 57 Q CB 0.702 29.369 28.738 -0.118 0.000 1.185 57 Q HN 0.524 nan 8.270 nan 0.000 0.401 58 Q N 3.317 123.113 119.800 -0.008 0.000 2.337 58 Q HA 0.547 4.889 4.340 0.003 0.000 0.266 58 Q C -0.911 175.255 176.000 0.278 0.000 1.023 58 Q CA -0.822 55.090 55.803 0.181 0.000 0.829 58 Q CB 2.225 31.180 28.738 0.362 0.000 1.306 58 Q HN 0.349 nan 8.270 nan 0.000 0.449 59 R N 2.233 122.921 120.500 0.314 0.000 2.604 59 R HA 0.506 4.848 4.340 0.003 0.000 0.281 59 R C -1.967 174.565 176.300 0.386 0.000 1.020 59 R CA -0.358 55.848 56.100 0.177 0.000 0.899 59 R CB 1.669 31.994 30.300 0.042 0.000 1.205 59 R HN 0.855 nan 8.270 nan 0.000 0.450 60 W N 1.874 123.197 121.300 0.038 0.000 2.961 60 W HA 0.591 5.253 4.660 0.003 0.000 0.368 60 W C -1.644 174.871 176.519 -0.006 0.000 1.213 60 W CA -0.948 56.419 57.345 0.037 0.000 1.173 60 W CB 1.004 30.530 29.460 0.110 0.000 1.487 60 W HN 0.407 nan 8.180 nan 0.000 0.585 61 K N 1.875 122.360 120.400 0.142 0.000 2.565 61 K HA 0.584 4.906 4.320 0.003 0.000 0.249 61 K C -1.950 174.650 176.600 0.001 0.000 0.958 61 K CA -0.556 55.711 56.287 -0.034 0.000 0.806 61 K CB 1.432 33.899 32.500 -0.055 0.000 1.194 61 K HN 0.712 nan 8.250 nan 0.000 0.434 62 L N 4.233 125.412 121.223 -0.072 0.000 2.341 62 L HA 0.330 4.672 4.340 0.003 0.000 0.278 62 L C 0.723 177.535 176.870 -0.096 0.000 1.005 62 L CA -0.984 53.776 54.840 -0.133 0.000 0.818 62 L CB 1.625 43.534 42.059 -0.250 0.000 1.259 62 L HN 0.720 nan 8.230 nan 0.000 0.418 63 N N 0.703 119.361 118.700 -0.071 0.000 2.149 63 N HA -0.170 4.571 4.740 0.003 0.000 0.188 63 N C 1.836 177.346 175.510 -0.001 0.000 1.019 63 N CA 1.621 54.653 53.050 -0.031 0.000 0.857 63 N CB 0.001 38.483 38.487 -0.009 0.000 0.997 63 N HN 0.710 nan 8.380 nan 0.000 0.426 64 S N -0.396 115.301 115.700 -0.005 0.000 2.547 64 S HA 0.007 4.478 4.470 0.003 0.000 0.235 64 S C 1.399 176.049 174.600 0.082 0.000 0.980 64 S CA 0.502 58.730 58.200 0.048 0.000 0.941 64 S CB -0.299 62.944 63.200 0.071 0.000 0.763 64 S HN 0.271 nan 8.310 nan 0.000 0.532 65 L N 0.266 121.529 121.223 0.067 0.000 2.700 65 L HA 0.415 4.757 4.340 0.003 0.000 0.234 65 L C 0.491 177.495 176.870 0.222 0.000 1.156 65 L CA -0.181 54.752 54.840 0.155 0.000 0.946 65 L CB -0.128 42.001 42.059 0.117 0.000 1.216 65 L HN 0.283 nan 8.230 nan 0.000 0.493 66 M N 0.361 120.039 119.600 0.129 0.000 2.250 66 M HA 0.251 4.733 4.480 0.003 0.000 0.344 66 M C -0.731 175.735 176.300 0.277 0.000 1.150 66 M CA 0.024 55.366 55.300 0.070 0.000 1.147 66 M CB 0.938 33.535 32.600 -0.005 0.000 1.498 66 M HN 0.136 nan 8.290 nan 0.000 0.461 67 W N 1.172 122.515 121.300 0.073 0.000 3.074 67 W HA 0.516 5.178 4.660 0.003 0.000 0.332 67 W C -1.813 174.813 176.519 0.178 0.000 1.253 67 W CA -0.995 56.423 57.345 0.120 0.000 1.180 67 W CB 0.509 29.995 29.460 0.043 0.000 1.445 67 W HN 0.390 nan 8.180 nan 0.000 0.573 68 D N 2.305 122.944 120.400 0.398 0.000 2.347 68 D HA 0.333 4.974 4.640 0.003 0.000 0.235 68 D C -1.464 175.076 176.300 0.401 0.000 1.149 68 D CA -2.502 51.638 54.000 0.233 0.000 0.850 68 D CB 1.857 42.758 40.800 0.168 0.000 1.061 68 D HN 0.043 nan 8.370 nan 0.000 0.487 69 P HA -0.154 nan 4.420 nan 0.000 0.217 69 P C 0.851 178.282 177.300 0.217 0.000 1.148 69 P CA 0.964 64.221 63.100 0.262 0.000 0.834 69 P CB 0.317 31.967 31.700 -0.084 0.000 0.783 70 N N -0.762 118.008 118.700 0.117 0.000 2.289 70 N HA -0.138 4.604 4.740 0.003 0.000 0.184 70 N C 1.375 176.904 175.510 0.030 0.000 1.016 70 N CA 0.972 54.058 53.050 0.059 0.000 0.872 70 N CB -0.378 38.124 38.487 0.025 0.000 0.973 70 N HN 0.318 nan 8.380 nan 0.000 0.433 71 E N -1.365 118.852 120.200 0.028 0.000 2.442 71 E HA -0.040 4.312 4.350 0.003 0.000 0.195 71 E C -0.213 176.095 176.600 -0.487 0.000 1.030 71 E CA 0.482 56.740 56.400 -0.236 0.000 0.869 71 E CB 0.211 29.716 29.700 -0.326 0.000 0.857 71 E HN 0.526 nan 8.360 nan 0.000 0.505 72 Y N 0.277 120.613 120.300 0.060 0.000 2.516 72 Y HA 0.331 4.882 4.550 0.003 0.000 0.341 72 Y C 0.936 176.850 175.900 0.024 0.000 0.912 72 Y CA -0.466 57.634 58.100 -0.000 0.000 1.167 72 Y CB 1.097 39.502 38.460 -0.092 0.000 1.195 72 Y HN 0.014 nan 8.280 nan 0.000 0.610 73 G N 1.638 110.499 108.800 0.103 0.000 2.356 73 G HA2 -0.436 3.526 3.960 0.003 0.000 0.296 73 G HA3 -0.436 3.526 3.960 0.003 0.000 0.296 73 G C 0.479 175.438 174.900 0.099 0.000 1.022 73 G CA 1.069 46.220 45.100 0.084 0.000 0.961 73 G HN 0.851 nan 8.290 nan 0.000 0.510 74 N N -2.424 116.346 118.700 0.117 0.000 2.776 74 N HA -0.179 4.563 4.740 0.003 0.000 0.250 74 N C 0.404 175.996 175.510 0.137 0.000 1.112 74 N CA 0.838 53.947 53.050 0.100 0.000 0.733 74 N CB -0.893 37.626 38.487 0.053 0.000 1.097 74 N HN 0.731 nan 8.380 nan 0.000 0.558 75 I N 0.512 121.216 120.570 0.223 0.000 2.471 75 I HA 0.059 4.231 4.170 0.003 0.000 0.286 75 I C 1.822 178.208 176.117 0.448 0.000 1.079 75 I CA 0.460 61.926 61.300 0.276 0.000 1.398 75 I CB 1.056 39.179 38.000 0.205 0.000 1.403 75 I HN 0.261 nan 8.210 nan 0.000 0.530 76 T N 0.017 114.773 114.554 0.337 0.000 2.990 76 T HA 0.215 4.567 4.350 0.003 0.000 0.250 76 T C -0.074 174.876 174.700 0.416 0.000 1.041 76 T CA -0.053 62.210 62.100 0.272 0.000 1.010 76 T CB -0.008 68.916 68.868 0.094 0.000 1.003 76 T HN 0.696 nan 8.240 nan 0.000 0.499 77 D N 0.594 121.264 120.400 0.450 0.000 2.671 77 D HA 0.552 5.193 4.640 0.003 0.000 0.273 77 D C -0.989 175.537 176.300 0.376 0.000 1.264 77 D CA -1.123 53.107 54.000 0.384 0.000 0.788 77 D CB 0.679 41.560 40.800 0.137 0.000 1.324 77 D HN 0.314 nan 8.370 nan 0.000 0.424 78 F N -2.778 117.268 119.950 0.161 0.000 2.668 78 F HA 0.804 5.332 4.527 0.003 0.000 0.309 78 F C -1.197 174.639 175.800 0.059 0.000 1.117 78 F CA -1.214 56.823 58.000 0.061 0.000 0.951 78 F CB 1.273 40.253 39.000 -0.032 0.000 1.323 78 F HN 0.168 nan 8.300 nan 0.000 0.451 79 R N 1.216 121.868 120.500 0.254 0.000 2.349 79 R HA 0.733 5.075 4.340 0.003 0.000 0.299 79 R C -0.623 175.857 176.300 0.301 0.000 1.027 79 R CA -0.628 55.567 56.100 0.159 0.000 0.958 79 R CB 1.262 31.633 30.300 0.118 0.000 1.047 79 R HN 0.921 nan 8.270 nan 0.000 0.468 80 T N 0.075 114.749 114.554 0.201 0.000 2.894 80 T HA 0.284 4.636 4.350 0.003 0.000 0.309 80 T C -0.832 173.917 174.700 0.083 0.000 1.208 80 T CA -0.500 61.739 62.100 0.232 0.000 1.016 80 T CB 1.155 70.297 68.868 0.456 0.000 1.192 80 T HN 0.485 nan 8.240 nan 0.000 0.491 81 S N 1.913 117.637 115.700 0.041 0.000 2.546 81 S HA 0.341 4.813 4.470 0.003 0.000 0.290 81 S C 1.651 176.196 174.600 -0.092 0.000 1.290 81 S CA 0.224 58.413 58.200 -0.018 0.000 1.069 81 S CB 0.200 63.383 63.200 -0.029 0.000 0.846 81 S HN 0.896 nan 8.310 nan 0.000 0.495 82 A N 4.965 127.706 122.820 -0.133 0.000 2.070 82 A HA 0.105 4.427 4.320 0.003 0.000 0.220 82 A C 2.302 179.754 177.584 -0.220 0.000 1.159 82 A CA 1.618 53.480 52.037 -0.293 0.000 0.656 82 A CB -1.114 17.555 19.000 -0.551 0.000 0.800 82 A HN 1.252 nan 8.150 nan 0.000 0.453 83 A N -0.236 122.497 122.820 -0.145 0.000 2.125 83 A HA -0.111 4.210 4.320 0.003 0.000 0.219 83 A C 1.474 178.968 177.584 -0.149 0.000 1.156 83 A CA 1.627 53.592 52.037 -0.121 0.000 0.671 83 A CB -0.356 18.596 19.000 -0.079 0.000 0.794 83 A HN 0.418 nan 8.150 nan 0.000 0.459 84 D N -0.512 119.756 120.400 -0.220 0.000 2.347 84 D HA 0.151 4.793 4.640 0.003 0.000 0.213 84 D C 0.706 176.749 176.300 -0.429 0.000 0.985 84 D CA 0.723 54.479 54.000 -0.406 0.000 0.879 84 D CB 0.043 40.459 40.800 -0.641 0.000 0.919 84 D HN 0.726 nan 8.370 nan 0.000 0.526 85 I N -4.864 115.591 120.570 -0.190 0.000 3.074 85 I HA 0.462 4.634 4.170 0.003 0.000 0.310 85 I C -0.791 175.412 176.117 0.143 0.000 1.153 85 I CA -1.575 59.734 61.300 0.016 0.000 0.993 85 I CB 1.727 39.787 38.000 0.101 0.000 1.237 85 I HN -0.239 nan 8.210 nan 0.000 0.443 86 W N 4.042 125.425 121.300 0.139 0.000 2.181 86 W HA 0.510 5.171 4.660 0.002 0.000 0.335 86 W C -0.198 176.393 176.519 0.119 0.000 1.310 86 W CA 0.826 58.265 57.345 0.157 0.000 1.226 86 W CB 0.877 30.539 29.460 0.337 0.000 1.155 86 W HN 0.795 nan 8.180 nan 0.000 0.565 87 T N 4.536 118.502 114.554 -0.979 0.000 2.906 87 T HA 0.609 4.960 4.350 0.003 0.000 0.295 87 T C -2.653 170.864 174.700 -1.971 0.000 1.075 87 T CA -2.192 59.198 62.100 -1.183 0.000 1.005 87 T CB 1.776 70.303 68.868 -0.569 0.000 1.136 87 T HN 0.321 nan 8.240 nan 0.000 0.498 88 P HA 0.266 nan 4.420 nan 0.000 0.277 88 P C -0.511 176.574 177.300 -0.359 0.000 1.240 88 P CA -0.259 62.299 63.100 -0.904 0.000 0.798 88 P CB 0.562 31.960 31.700 -0.504 0.000 0.979 89 D N 1.843 122.204 120.400 -0.065 0.000 3.134 89 D HA 0.079 4.721 4.640 0.003 0.000 0.248 89 D C 0.080 176.489 176.300 0.183 0.000 1.273 89 D CA -0.299 53.747 54.000 0.078 0.000 0.904 89 D CB -0.508 40.408 40.800 0.193 0.000 1.089 89 D HN 0.077 nan 8.370 nan 0.000 0.478 90 I N 1.340 121.992 120.570 0.136 0.000 2.517 90 I HA 0.129 4.301 4.170 0.003 0.000 0.285 90 I C 0.528 176.806 176.117 0.268 0.000 1.106 90 I CA 0.214 61.642 61.300 0.212 0.000 1.402 90 I CB 0.392 38.486 38.000 0.158 0.000 1.399 90 I HN 0.012 nan 8.210 nan 0.000 0.535 91 T N 4.868 119.620 114.554 0.330 0.000 2.900 91 T HA 0.617 4.969 4.350 0.003 0.000 0.295 91 T C 0.020 174.813 174.700 0.156 0.000 1.044 91 T CA -0.619 61.656 62.100 0.292 0.000 0.995 91 T CB 2.075 71.147 68.868 0.340 0.000 1.072 91 T HN 0.674 nan 8.240 nan 0.000 0.473 92 A N 1.322 124.133 122.820 -0.015 0.000 2.450 92 A HA 0.414 4.736 4.320 0.003 0.000 0.255 92 A C 0.190 177.759 177.584 -0.026 0.000 1.096 92 A CA -0.097 51.644 52.037 -0.493 0.000 0.778 92 A CB -0.136 18.582 19.000 -0.470 0.000 1.031 92 A HN 0.888 nan 8.150 nan 0.000 0.494 93 Y N 1.432 121.636 120.300 -0.159 0.000 2.544 93 Y HA 0.037 4.589 4.550 0.003 0.000 0.286 93 Y C 1.795 177.716 175.900 0.035 0.000 1.141 93 Y CA 0.742 58.874 58.100 0.052 0.000 1.299 93 Y CB -0.079 38.409 38.460 0.047 0.000 1.030 93 Y HN 0.730 nan 8.280 nan 0.000 0.543 94 S N -1.583 114.185 115.700 0.113 0.000 2.902 94 S HA 0.218 4.690 4.470 0.003 0.000 0.250 94 S C 0.234 174.906 174.600 0.119 0.000 1.046 94 S CA -0.467 57.801 58.200 0.114 0.000 1.069 94 S CB -0.555 62.720 63.200 0.125 0.000 0.967 94 S HN 0.147 nan 8.310 nan 0.000 0.530 95 S N 1.469 117.216 115.700 0.079 0.000 2.584 95 S HA 0.401 4.873 4.470 0.003 0.000 0.270 95 S C 0.919 175.562 174.600 0.071 0.000 1.346 95 S CA 0.414 58.672 58.200 0.096 0.000 1.018 95 S CB 0.825 64.058 63.200 0.055 0.000 0.899 95 S HN 0.711 nan 8.310 nan 0.000 0.542 96 T N -1.619 112.974 114.554 0.065 0.000 3.058 96 T HA 0.402 4.753 4.350 0.003 0.000 0.278 96 T C 0.301 175.012 174.700 0.019 0.000 0.974 96 T CA -0.608 61.511 62.100 0.032 0.000 0.893 96 T CB -0.121 68.759 68.868 0.020 0.000 1.138 96 T HN 0.672 nan 8.240 nan 0.000 0.529 97 R N 1.010 121.525 120.500 0.026 0.000 2.739 97 R HA 0.531 4.873 4.340 0.003 0.000 0.271 97 R C -3.223 173.084 176.300 0.012 0.000 1.010 97 R CA -1.983 54.125 56.100 0.014 0.000 0.897 97 R CB 1.074 31.385 30.300 0.018 0.000 1.236 97 R HN 0.035 nan 8.270 nan 0.000 0.466 98 P HA 0.018 nan 4.420 nan 0.000 0.265 98 P C -0.293 177.016 177.300 0.014 0.000 1.193 98 P CA -0.275 62.822 63.100 -0.006 0.000 0.765 98 P CB 0.450 32.141 31.700 -0.015 0.000 0.823 99 V N 3.883 123.813 119.914 0.027 0.000 2.694 99 V HA -0.076 4.046 4.120 0.003 0.000 0.306 99 V C 0.750 176.854 176.094 0.017 0.000 1.054 99 V CA 0.607 62.933 62.300 0.044 0.000 1.161 99 V CB -0.192 31.676 31.823 0.075 0.000 0.916 99 V HN 0.520 nan 8.190 nan 0.000 0.490 100 Q N 2.758 122.559 119.800 0.002 0.000 2.293 100 Q HA 0.519 4.861 4.340 0.003 0.000 0.261 100 Q C -1.008 174.973 176.000 -0.030 0.000 0.960 100 Q CA -0.644 55.152 55.803 -0.012 0.000 0.882 100 Q CB 2.248 30.978 28.738 -0.015 0.000 1.275 100 Q HN 0.612 nan 8.270 nan 0.000 0.445 101 V N 4.633 124.533 119.914 -0.022 0.000 2.432 101 V HA 0.134 4.256 4.120 0.003 0.000 0.275 101 V C 0.744 176.816 176.094 -0.037 0.000 1.043 101 V CA -0.087 62.195 62.300 -0.030 0.000 0.925 101 V CB 0.999 32.820 31.823 -0.004 0.000 0.985 101 V HN 0.796 nan 8.190 nan 0.000 0.466 102 L N 3.534 124.724 121.223 -0.055 0.000 2.616 102 L HA 0.236 4.578 4.340 0.003 0.000 0.229 102 L C 0.839 177.678 176.870 -0.052 0.000 1.110 102 L CA 0.302 55.113 54.840 -0.049 0.000 0.884 102 L CB 0.320 42.351 42.059 -0.046 0.000 1.115 102 L HN 0.800 nan 8.230 nan 0.000 0.481 103 S N -1.598 114.065 115.700 -0.061 0.000 2.595 103 S HA 0.667 5.139 4.470 0.003 0.000 0.281 103 S C -2.846 171.735 174.600 -0.033 0.000 1.117 103 S CA -1.431 56.726 58.200 -0.072 0.000 0.873 103 S CB 1.674 64.792 63.200 -0.137 0.000 1.108 103 S HN -0.238 nan 8.310 nan 0.000 0.477 104 P HA 0.193 nan 4.420 nan 0.000 0.266 104 P C -0.696 176.658 177.300 0.089 0.000 1.195 104 P CA -0.076 63.039 63.100 0.025 0.000 0.768 104 P CB 0.218 31.928 31.700 0.017 0.000 0.838 105 Q N 2.659 122.537 119.800 0.130 0.000 3.026 105 Q HA 0.281 4.622 4.340 0.003 0.000 0.258 105 Q C -0.128 175.995 176.000 0.205 0.000 1.388 105 Q CA 0.362 56.319 55.803 0.256 0.000 1.000 105 Q CB -0.602 28.229 28.738 0.155 0.000 1.634 105 Q HN 0.476 nan 8.270 nan 0.000 0.571 106 I N 0.094 120.827 120.570 0.271 0.000 2.608 106 I HA 0.689 4.861 4.170 0.003 0.000 0.295 106 I C -0.351 175.907 176.117 0.236 0.000 1.049 106 I CA -1.087 60.309 61.300 0.160 0.000 1.063 106 I CB 2.138 40.195 38.000 0.096 0.000 1.248 106 I HN 0.185 nan 8.210 nan 0.000 0.424 107 A N 4.984 127.866 122.820 0.104 0.000 2.386 107 A HA 0.895 5.217 4.320 0.003 0.000 0.308 107 A C -1.134 176.435 177.584 -0.026 0.000 1.128 107 A CA -0.606 51.480 52.037 0.082 0.000 0.789 107 A CB 1.850 20.814 19.000 -0.060 0.000 1.325 107 A HN 0.395 nan 8.150 nan 0.000 0.437 108 V N 1.299 121.160 119.914 -0.087 0.000 2.384 108 V HA 0.450 4.572 4.120 0.003 0.000 0.287 108 V C -0.446 175.481 176.094 -0.278 0.000 1.020 108 V CA -0.455 61.750 62.300 -0.160 0.000 0.850 108 V CB 1.215 32.978 31.823 -0.100 0.000 0.987 108 V HN 0.627 nan 8.190 nan 0.000 0.436 109 V N 3.956 123.595 119.914 -0.457 0.000 2.483 109 V HA 0.572 4.694 4.120 0.003 0.000 0.295 109 V C 0.329 176.270 176.094 -0.256 0.000 1.035 109 V CA -0.263 61.762 62.300 -0.458 0.000 0.896 109 V CB 1.940 33.348 31.823 -0.692 0.000 0.986 109 V HN 0.908 nan 8.190 nan 0.000 0.447 110 T N 2.043 116.484 114.554 -0.188 0.000 2.885 110 T HA 0.317 4.668 4.350 0.003 0.000 0.285 110 T C 1.061 175.406 174.700 -0.593 0.000 1.019 110 T CA -0.114 61.861 62.100 -0.209 0.000 1.010 110 T CB 1.240 69.961 68.868 -0.245 0.000 1.022 110 T HN 1.012 nan 8.240 nan 0.000 0.466 111 H N 1.211 119.651 119.070 -1.051 0.000 2.466 111 H HA -0.148 4.410 4.556 0.003 0.000 0.297 111 H C 1.469 176.219 175.328 -0.962 0.000 1.113 111 H CA 2.120 57.001 56.048 -1.946 0.000 1.273 111 H CB -0.086 28.777 29.762 -1.498 0.000 1.371 111 H HN 0.566 nan 8.280 nan 0.000 0.528 112 D N -0.393 119.333 120.400 -1.124 0.000 2.349 112 D HA 0.052 4.694 4.640 0.003 0.000 0.224 112 D C 1.681 177.748 176.300 -0.389 0.000 1.029 112 D CA 0.690 54.282 54.000 -0.681 0.000 0.879 112 D CB -0.330 40.091 40.800 -0.632 0.000 0.906 112 D HN 0.716 nan 8.370 nan 0.000 0.528 113 G N 0.042 108.626 108.800 -0.361 0.000 2.179 113 G HA2 -0.228 3.734 3.960 0.003 0.000 0.220 113 G HA3 -0.228 3.734 3.960 0.003 0.000 0.220 113 G C 0.213 174.979 174.900 -0.222 0.000 0.990 113 G CA 0.177 45.157 45.100 -0.201 0.000 0.646 113 G HN 0.662 nan 8.290 nan 0.000 0.517 114 S N -0.531 115.001 115.700 -0.281 0.000 2.586 114 S HA 0.793 5.265 4.470 0.003 0.000 0.274 114 S C -0.051 174.308 174.600 -0.402 0.000 1.281 114 S CA -0.547 57.464 58.200 -0.315 0.000 1.035 114 S CB 2.936 65.980 63.200 -0.259 0.000 0.962 114 S HN 0.955 nan 8.310 nan 0.000 0.512 115 V N 3.275 122.807 119.914 -0.636 0.000 2.680 115 V HA 0.574 4.695 4.120 0.003 0.000 0.309 115 V C -0.353 175.323 176.094 -0.697 0.000 1.052 115 V CA -0.704 61.136 62.300 -0.767 0.000 0.908 115 V CB 1.798 32.853 31.823 -1.279 0.000 1.001 115 V HN 1.012 nan 8.190 nan 0.000 0.431 116 M N 4.971 124.327 119.600 -0.405 0.000 2.326 116 M HA 0.680 5.162 4.480 0.003 0.000 0.306 116 M C -2.360 173.940 176.300 0.000 0.000 1.054 116 M CA -0.553 54.627 55.300 -0.200 0.000 0.922 116 M CB 1.980 34.502 32.600 -0.130 0.000 1.632 116 M HN 0.672 nan 8.290 nan 0.000 0.436 117 F N 6.419 126.314 119.950 -0.090 0.000 2.573 117 F HA 0.603 5.132 4.527 0.004 0.000 0.316 117 F C -1.796 174.008 175.800 0.006 0.000 1.148 117 F CA -1.000 56.997 58.000 -0.004 0.000 0.940 117 F CB 1.358 40.442 39.000 0.140 0.000 1.214 117 F HN 0.492 nan 8.300 nan 0.000 0.448 118 I N 7.799 128.084 120.570 -0.475 0.000 2.871 118 I HA 0.234 4.405 4.170 0.003 0.000 0.284 118 I C -2.522 173.283 176.117 -0.520 0.000 1.390 118 I CA -1.560 59.490 61.300 -0.417 0.000 0.958 118 I CB 0.964 38.829 38.000 -0.225 0.000 1.618 118 I HN 0.290 nan 8.210 nan 0.000 0.595 119 P HA 0.201 nan 4.420 nan 0.000 0.271 119 P C -0.227 176.941 177.300 -0.220 0.000 1.216 119 P CA -0.015 62.798 63.100 -0.478 0.000 0.771 119 P CB 1.303 32.728 31.700 -0.459 0.000 0.864 120 A N 4.048 126.773 122.820 -0.158 0.000 2.309 120 A HA 0.460 4.782 4.320 0.003 0.000 0.298 120 A C -0.048 177.456 177.584 -0.134 0.000 1.165 120 A CA -0.326 51.691 52.037 -0.033 0.000 0.821 120 A CB 0.377 19.387 19.000 0.016 0.000 1.102 120 A HN 0.589 nan 8.150 nan 0.000 0.500 121 Q N 0.918 120.536 119.800 -0.305 0.000 2.389 121 Q HA 0.501 4.843 4.340 0.003 0.000 0.277 121 Q C -0.844 174.909 176.000 -0.412 0.000 1.082 121 Q CA -0.814 54.779 55.803 -0.351 0.000 0.810 121 Q CB 2.792 31.317 28.738 -0.355 0.000 1.374 121 Q HN 0.763 nan 8.270 nan 0.000 0.422 122 R N 1.707 122.090 120.500 -0.195 0.000 2.294 122 R HA 0.558 4.900 4.340 0.003 0.000 0.319 122 R C -1.591 174.702 176.300 -0.013 0.000 0.984 122 R CA -0.565 55.469 56.100 -0.109 0.000 0.861 122 R CB 0.782 31.054 30.300 -0.047 0.000 1.104 122 R HN 0.575 nan 8.270 nan 0.000 0.451 123 L N 2.521 123.799 121.223 0.092 0.000 2.385 123 L HA 0.468 4.810 4.340 0.003 0.000 0.273 123 L C -1.275 175.745 176.870 0.250 0.000 0.990 123 L CA -0.023 54.943 54.840 0.210 0.000 0.821 123 L CB 2.485 44.773 42.059 0.382 0.000 1.279 123 L HN 0.510 nan 8.230 nan 0.000 0.412 124 S N 4.922 120.742 115.700 0.199 0.000 2.437 124 S HA 0.781 5.252 4.470 0.003 0.000 0.305 124 S C -0.834 173.910 174.600 0.240 0.000 1.109 124 S CA -0.367 57.932 58.200 0.165 0.000 1.099 124 S CB 0.507 63.746 63.200 0.064 0.000 1.004 124 S HN 0.520 nan 8.310 nan 0.000 0.475 125 F N 0.090 120.038 119.950 -0.003 0.000 2.675 125 F HA 0.703 5.231 4.527 0.003 0.000 0.324 125 F C -0.845 174.947 175.800 -0.014 0.000 1.106 125 F CA -1.685 56.304 58.000 -0.018 0.000 0.970 125 F CB 0.999 39.973 39.000 -0.044 0.000 1.385 125 F HN 0.255 nan 8.300 nan 0.000 0.489 126 M N 2.946 122.552 119.600 0.011 0.000 2.184 126 M HA 0.410 4.892 4.480 0.003 0.000 0.351 126 M C -0.833 175.364 176.300 -0.172 0.000 1.395 126 M CA -0.141 55.111 55.300 -0.081 0.000 1.117 126 M CB 0.677 33.295 32.600 0.030 0.000 1.708 126 M HN 0.735 nan 8.290 nan 0.000 0.468 127 c N 3.490 121.939 118.600 -0.253 0.000 2.989 127 c HA 0.326 4.898 4.570 0.003 0.000 0.397 127 c C -1.507 172.510 174.090 -0.121 0.000 1.022 127 c CA -0.954 55.245 56.329 -0.217 0.000 1.232 127 c CB 1.539 43.747 42.510 -0.503 0.000 1.638 127 c HN 0.890 nan 8.230 nan 0.000 0.534 128 D N 6.489 126.859 120.400 -0.050 0.000 2.380 128 D HA 0.395 5.037 4.640 0.003 0.000 0.230 128 D C -1.253 175.028 176.300 -0.031 0.000 1.154 128 D CA -1.817 52.161 54.000 -0.036 0.000 0.859 128 D CB 1.620 42.406 40.800 -0.024 0.000 1.045 128 D HN 0.559 nan 8.370 nan 0.000 0.495 129 P HA 0.018 nan 4.420 nan 0.000 0.249 129 P C 0.029 177.278 177.300 -0.085 0.000 1.241 129 P CA -0.173 62.900 63.100 -0.044 0.000 0.781 129 P CB -0.132 31.577 31.700 0.015 0.000 1.088 130 T N 1.038 115.555 114.554 -0.061 0.000 2.849 130 T HA 0.243 4.595 4.350 0.003 0.000 0.289 130 T C 1.504 176.153 174.700 -0.085 0.000 1.010 130 T CA 1.809 63.876 62.100 -0.055 0.000 1.161 130 T CB -0.351 68.494 68.868 -0.038 0.000 0.989 130 T HN 0.415 nan 8.240 nan 0.000 0.523 131 G N 2.342 111.098 108.800 -0.072 0.000 2.176 131 G HA2 -0.286 3.675 3.960 0.003 0.000 0.232 131 G HA3 -0.286 3.675 3.960 0.003 0.000 0.232 131 G C 1.102 175.935 174.900 -0.111 0.000 0.986 131 G CA 0.210 45.261 45.100 -0.082 0.000 0.643 131 G HN 0.747 nan 8.290 nan 0.000 0.522 132 V N 1.817 121.649 119.914 -0.136 0.000 2.688 132 V HA -0.040 4.082 4.120 0.003 0.000 0.256 132 V C 1.983 178.063 176.094 -0.023 0.000 1.084 132 V CA 2.922 65.136 62.300 -0.143 0.000 1.103 132 V CB -0.170 31.610 31.823 -0.071 0.000 0.688 132 V HN 0.673 nan 8.190 nan 0.000 0.480 133 D N -0.258 120.135 120.400 -0.012 0.000 2.427 133 D HA 0.123 4.765 4.640 0.003 0.000 0.224 133 D C 0.595 176.887 176.300 -0.013 0.000 1.157 133 D CA 0.611 54.612 54.000 0.003 0.000 0.828 133 D CB -0.032 40.774 40.800 0.011 0.000 0.974 133 D HN 0.603 nan 8.370 nan 0.000 0.498 134 S N -1.224 114.459 115.700 -0.028 0.000 2.677 134 S HA 0.347 4.818 4.470 0.003 0.000 0.304 134 S C 0.957 175.540 174.600 -0.029 0.000 1.108 134 S CA -0.696 57.488 58.200 -0.028 0.000 0.944 134 S CB 2.587 65.768 63.200 -0.033 0.000 1.127 134 S HN -0.052 nan 8.310 nan 0.000 0.511 135 E N 0.577 120.763 120.200 -0.023 0.000 2.160 135 E HA -0.195 4.157 4.350 0.003 0.000 0.195 135 E C 1.218 177.802 176.600 -0.028 0.000 0.991 135 E CA 1.832 58.220 56.400 -0.020 0.000 0.810 135 E CB -0.193 29.498 29.700 -0.016 0.000 0.742 135 E HN 0.752 nan 8.360 nan 0.000 0.466 136 E N -0.141 120.038 120.200 -0.036 0.000 2.158 136 E HA 0.157 4.509 4.350 0.003 0.000 0.191 136 E C 0.924 177.483 176.600 -0.068 0.000 0.982 136 E CA 0.724 57.098 56.400 -0.043 0.000 0.823 136 E CB -0.067 29.609 29.700 -0.040 0.000 0.766 136 E HN 0.407 nan 8.360 nan 0.000 0.468 137 G N 0.170 108.915 108.800 -0.092 0.000 2.782 137 G HA2 -0.016 3.946 3.960 0.003 0.000 0.228 137 G HA3 -0.016 3.946 3.960 0.003 0.000 0.228 137 G C -0.108 174.647 174.900 -0.241 0.000 1.372 137 G CA -0.586 44.414 45.100 -0.168 0.000 0.862 137 G HN 0.553 nan 8.290 nan 0.000 0.547 138 A N -1.198 121.339 122.820 -0.471 0.000 2.269 138 A HA 0.968 5.290 4.320 0.003 0.000 0.327 138 A C 0.347 177.728 177.584 -0.339 0.000 1.112 138 A CA 0.631 52.385 52.037 -0.472 0.000 0.865 138 A CB 1.501 20.090 19.000 -0.686 0.000 1.227 138 A HN 1.704 nan 8.150 nan 0.000 0.498 139 T N -0.044 114.440 114.554 -0.116 0.000 2.921 139 T HA 0.551 4.902 4.350 0.003 0.000 0.297 139 T C -1.037 173.747 174.700 0.140 0.000 1.013 139 T CA -0.196 61.934 62.100 0.050 0.000 0.990 139 T CB 0.845 69.727 68.868 0.023 0.000 1.023 139 T HN 0.769 nan 8.240 nan 0.000 0.447 140 c N 2.084 120.835 118.600 0.252 0.000 2.994 140 c HA 1.016 5.588 4.570 0.003 0.000 0.304 140 c C -0.477 173.756 174.090 0.238 0.000 1.273 140 c CA -0.581 55.913 56.329 0.276 0.000 1.537 140 c CB 1.452 44.186 42.510 0.373 0.000 2.001 140 c HN 1.109 nan 8.230 nan 0.000 0.471 141 A N 0.748 123.716 122.820 0.246 0.000 2.520 141 A HA 0.855 5.177 4.320 0.003 0.000 0.298 141 A C -1.602 176.000 177.584 0.030 0.000 1.051 141 A CA -0.439 51.649 52.037 0.085 0.000 0.690 141 A CB 1.607 20.641 19.000 0.056 0.000 1.281 141 A HN 1.557 nan 8.150 nan 0.000 0.402 142 V N 2.327 122.129 119.914 -0.187 0.000 2.711 142 V HA 0.535 4.656 4.120 0.003 0.000 0.304 142 V C -1.077 174.800 176.094 -0.362 0.000 1.097 142 V CA -0.716 61.376 62.300 -0.346 0.000 0.906 142 V CB 1.908 33.247 31.823 -0.805 0.000 1.015 142 V HN 0.909 nan 8.190 nan 0.000 0.427 143 K N 5.720 125.933 120.400 -0.312 0.000 2.174 143 K HA 0.588 4.910 4.320 0.003 0.000 0.275 143 K C -1.416 174.749 176.600 -0.724 0.000 1.015 143 K CA -0.091 56.012 56.287 -0.307 0.000 0.933 143 K CB 1.397 33.837 32.500 -0.099 0.000 1.025 143 K HN 0.547 nan 8.250 nan 0.000 0.463 144 F N 0.264 119.957 119.950 -0.428 0.000 2.520 144 F HA 0.604 5.133 4.527 0.003 0.000 0.322 144 F C 0.691 176.243 175.800 -0.413 0.000 1.103 144 F CA -0.297 57.458 58.000 -0.408 0.000 0.926 144 F CB 2.508 41.474 39.000 -0.057 0.000 1.154 144 F HN 0.662 nan 8.300 nan 0.000 0.453 145 G N 0.373 109.044 108.800 -0.215 0.000 2.506 145 G HA2 0.384 4.345 3.960 0.003 0.000 0.292 145 G HA3 0.384 4.345 3.960 0.003 0.000 0.292 145 G C -1.606 173.520 174.900 0.376 0.000 1.425 145 G CA -0.886 44.285 45.100 0.118 0.000 0.788 145 G HN 0.624 nan 8.290 nan 0.000 0.490 146 S N -0.648 115.290 115.700 0.397 0.000 2.572 146 S HA 0.163 4.635 4.470 0.003 0.000 0.279 146 S C 0.886 175.783 174.600 0.495 0.000 1.341 146 S CA 0.002 58.456 58.200 0.424 0.000 1.043 146 S CB 0.419 63.863 63.200 0.407 0.000 0.887 146 S HN 0.629 nan 8.310 nan 0.000 0.516 147 W N 4.014 125.464 121.300 0.251 0.000 2.576 147 W HA 0.059 4.720 4.660 0.002 0.000 0.275 147 W C 1.178 177.732 176.519 0.057 0.000 1.241 147 W CA 1.198 58.631 57.345 0.147 0.000 1.328 147 W CB 0.101 29.622 29.460 0.102 0.000 1.092 147 W HN 0.707 nan 8.180 nan 0.000 0.586 148 V N -3.193 116.783 119.914 0.104 0.000 3.502 148 V HA 0.286 4.408 4.120 0.003 0.000 0.288 148 V C -0.607 175.373 176.094 -0.190 0.000 1.461 148 V CA -0.154 62.074 62.300 -0.120 0.000 1.029 148 V CB -0.810 30.902 31.823 -0.184 0.000 0.843 148 V HN -0.066 nan 8.190 nan 0.000 0.438 149 Y N 2.511 122.895 120.300 0.140 0.000 2.341 149 Y HA 0.728 5.280 4.550 0.003 0.000 0.337 149 Y C 1.100 177.047 175.900 0.079 0.000 1.014 149 Y CA -0.080 58.087 58.100 0.111 0.000 1.111 149 Y CB 1.760 40.297 38.460 0.129 0.000 1.194 149 Y HN 0.301 nan 8.280 nan 0.000 0.462 150 S N 0.650 116.416 115.700 0.110 0.000 2.652 150 S HA 0.337 4.809 4.470 0.003 0.000 0.267 150 S C 1.437 175.932 174.600 -0.176 0.000 1.201 150 S CA -0.214 57.809 58.200 -0.295 0.000 0.996 150 S CB 0.803 63.594 63.200 -0.680 0.000 1.054 150 S HN 0.899 nan 8.310 nan 0.000 0.561 151 G N -0.786 107.783 108.800 -0.386 0.000 2.744 151 G HA2 0.066 4.028 3.960 0.003 0.000 0.211 151 G HA3 0.066 4.028 3.960 0.003 0.000 0.211 151 G C 0.554 175.422 174.900 -0.053 0.000 1.143 151 G CA -0.006 44.974 45.100 -0.199 0.000 0.788 151 G HN 0.556 nan 8.290 nan 0.000 0.534 152 F N 0.576 120.464 119.950 -0.103 0.000 2.615 152 F HA 0.237 4.765 4.527 0.003 0.000 0.297 152 F C 2.282 178.065 175.800 -0.028 0.000 1.124 152 F CA 0.259 58.225 58.000 -0.056 0.000 1.451 152 F CB 0.230 39.194 39.000 -0.060 0.000 1.103 152 F HN 0.188 nan 8.300 nan 0.000 0.569 153 E N -0.589 119.714 120.200 0.172 0.000 2.175 153 E HA 0.259 4.611 4.350 0.003 0.000 0.195 153 E C 0.149 176.738 176.600 -0.018 0.000 0.934 153 E CA 0.534 56.983 56.400 0.082 0.000 0.870 153 E CB 0.731 30.547 29.700 0.193 0.000 0.838 153 E HN 0.067 nan 8.360 nan 0.000 0.474 154 I N 1.514 122.101 120.570 0.028 0.000 2.439 154 I HA 0.229 4.401 4.170 0.003 0.000 0.285 154 I C -1.015 175.137 176.117 0.058 0.000 1.021 154 I CA -0.867 60.448 61.300 0.024 0.000 1.091 154 I CB 1.738 39.769 38.000 0.052 0.000 1.242 154 I HN -0.042 nan 8.210 nan 0.000 0.439 155 D N 6.478 126.911 120.400 0.055 0.000 2.253 155 D HA 0.587 5.229 4.640 0.003 0.000 0.249 155 D C -0.853 175.491 176.300 0.072 0.000 1.049 155 D CA 0.026 54.062 54.000 0.059 0.000 0.929 155 D CB 1.426 42.260 40.800 0.057 0.000 1.176 155 D HN 0.289 nan 8.370 nan 0.000 0.437 156 L N 2.128 123.395 121.223 0.073 0.000 2.342 156 L HA 0.560 4.901 4.340 0.003 0.000 0.271 156 L C 0.038 176.947 176.870 0.065 0.000 1.008 156 L CA -0.863 54.024 54.840 0.078 0.000 0.818 156 L CB 1.825 43.938 42.059 0.090 0.000 1.296 156 L HN 0.446 nan 8.230 nan 0.000 0.427 157 K N 0.047 120.484 120.400 0.061 0.000 2.533 157 K HA 0.748 5.070 4.320 0.003 0.000 0.272 157 K C -1.266 175.359 176.600 0.041 0.000 0.985 157 K CA -0.717 55.600 56.287 0.049 0.000 0.876 157 K CB 2.315 34.842 32.500 0.044 0.000 1.452 157 K HN 0.550 nan 8.250 nan 0.000 0.439 158 T N -1.741 112.834 114.554 0.035 0.000 2.887 158 T HA 0.307 4.659 4.350 0.003 0.000 0.288 158 T C -0.132 174.581 174.700 0.021 0.000 1.021 158 T CA -0.763 61.353 62.100 0.027 0.000 1.000 158 T CB 1.519 70.409 68.868 0.037 0.000 1.034 158 T HN 0.529 nan 8.240 nan 0.000 0.467 159 D N 0.612 121.020 120.400 0.013 0.000 2.323 159 D HA 0.114 4.756 4.640 0.003 0.000 0.209 159 D C 0.704 177.012 176.300 0.013 0.000 0.973 159 D CA 1.001 55.007 54.000 0.011 0.000 0.874 159 D CB 0.541 41.344 40.800 0.005 0.000 0.930 159 D HN 0.702 nan 8.370 nan 0.000 0.521 160 T N -0.975 113.589 114.554 0.017 0.000 2.886 160 T HA 0.148 4.500 4.350 0.003 0.000 0.330 160 T C -0.901 173.814 174.700 0.024 0.000 1.488 160 T CA -0.631 61.480 62.100 0.019 0.000 1.054 160 T CB 1.653 70.531 68.868 0.017 0.000 1.348 160 T HN -0.398 nan 8.240 nan 0.000 0.489 161 D N 1.059 121.472 120.400 0.022 0.000 2.333 161 D HA 0.119 4.761 4.640 0.003 0.000 0.208 161 D C 0.383 176.695 176.300 0.020 0.000 0.984 161 D CA 0.653 54.667 54.000 0.022 0.000 0.873 161 D CB 0.328 41.139 40.800 0.017 0.000 0.935 161 D HN 0.305 nan 8.370 nan 0.000 0.521 162 Q N 0.947 120.758 119.800 0.019 0.000 2.314 162 Q HA 0.199 4.541 4.340 0.003 0.000 0.257 162 Q C -0.231 175.784 176.000 0.025 0.000 0.975 162 Q CA -0.340 55.472 55.803 0.016 0.000 0.933 162 Q CB 1.466 30.212 28.738 0.013 0.000 1.195 162 Q HN -0.017 nan 8.270 nan 0.000 0.426 163 V N 2.935 122.862 119.914 0.022 0.000 2.617 163 V HA -0.100 4.022 4.120 0.003 0.000 0.304 163 V C 0.782 176.896 176.094 0.033 0.000 1.040 163 V CA 0.072 62.394 62.300 0.035 0.000 1.149 163 V CB 0.400 32.227 31.823 0.007 0.000 0.914 163 V HN 0.639 nan 8.190 nan 0.000 0.487 164 D N 4.359 124.788 120.400 0.047 0.000 2.382 164 D HA 0.073 4.715 4.640 0.003 0.000 0.259 164 D C 0.526 176.857 176.300 0.051 0.000 1.224 164 D CA 0.358 54.385 54.000 0.046 0.000 0.894 164 D CB 0.862 41.693 40.800 0.052 0.000 1.127 164 D HN 0.497 nan 8.370 nan 0.000 0.487 165 L N 2.841 124.093 121.223 0.049 0.000 2.693 165 L HA -0.010 4.332 4.340 0.003 0.000 0.235 165 L C 2.148 179.080 176.870 0.103 0.000 1.127 165 L CA -0.038 54.844 54.840 0.070 0.000 0.914 165 L CB 0.124 42.191 42.059 0.012 0.000 1.193 165 L HN 0.335 nan 8.230 nan 0.000 0.502 166 S N -1.897 113.850 115.700 0.078 0.000 2.507 166 S HA -0.054 4.417 4.470 0.003 0.000 0.235 166 S C 1.407 176.063 174.600 0.093 0.000 0.988 166 S CA 0.758 59.006 58.200 0.079 0.000 0.944 166 S CB -0.079 63.158 63.200 0.061 0.000 0.762 166 S HN 0.273 nan 8.310 nan 0.000 0.526 167 S N 0.062 115.819 115.700 0.096 0.000 2.602 167 S HA 0.315 4.787 4.470 0.003 0.000 0.240 167 S C -0.272 174.382 174.600 0.089 0.000 0.992 167 S CA -0.738 57.511 58.200 0.082 0.000 0.971 167 S CB -0.230 62.999 63.200 0.049 0.000 0.855 167 S HN 0.632 nan 8.310 nan 0.000 0.481 168 Y N 2.631 122.949 120.300 0.031 0.000 2.610 168 Y HA 0.117 4.669 4.550 0.003 0.000 0.332 168 Y C 0.123 176.095 175.900 0.120 0.000 1.201 168 Y CA -0.699 57.434 58.100 0.055 0.000 1.465 168 Y CB 0.152 38.637 38.460 0.041 0.000 1.283 168 Y HN 0.299 nan 8.280 nan 0.000 0.563 169 Y N 6.624 126.566 120.300 -0.596 0.000 2.754 169 Y HA 0.169 4.721 4.550 0.003 0.000 0.349 169 Y C 1.113 176.948 175.900 -0.108 0.000 1.179 169 Y CA -0.508 57.397 58.100 -0.325 0.000 1.538 169 Y CB 0.122 38.365 38.460 -0.361 0.000 1.200 169 Y HN 0.804 nan 8.280 nan 0.000 0.522 170 A N 3.615 126.334 122.820 -0.169 0.000 2.084 170 A HA -0.174 4.148 4.320 0.003 0.000 0.221 170 A C 1.887 179.224 177.584 -0.412 0.000 1.161 170 A CA 2.071 53.998 52.037 -0.184 0.000 0.653 170 A CB -0.352 18.600 19.000 -0.079 0.000 0.802 170 A HN 0.635 nan 8.150 nan 0.000 0.457 171 S N -0.731 114.324 115.700 -1.076 0.000 2.663 171 S HA 0.222 4.693 4.470 0.003 0.000 0.243 171 S C 0.588 174.776 174.600 -0.686 0.000 1.009 171 S CA 0.205 57.907 58.200 -0.830 0.000 0.988 171 S CB -0.042 62.768 63.200 -0.651 0.000 0.896 171 S HN 0.625 nan 8.310 nan 0.000 0.502 172 S N 1.758 117.121 115.700 -0.561 0.000 2.569 172 S HA 0.068 4.540 4.470 0.003 0.000 0.274 172 S C 1.387 175.982 174.600 -0.008 0.000 1.353 172 S CA -0.095 58.088 58.200 -0.028 0.000 1.023 172 S CB 0.466 63.729 63.200 0.106 0.000 0.876 172 S HN 0.166 nan 8.310 nan 0.000 0.540 173 K N 1.695 122.095 120.400 -0.000 0.000 2.280 173 K HA -0.009 4.313 4.320 0.003 0.000 0.202 173 K C -0.338 175.994 176.600 -0.447 0.000 1.047 173 K CA 1.120 57.246 56.287 -0.267 0.000 0.942 173 K CB -0.312 31.932 32.500 -0.427 0.000 0.739 173 K HN 0.676 nan 8.250 nan 0.000 0.457 174 Y N 0.900 121.309 120.300 0.182 0.000 2.409 174 Y HA 0.190 4.742 4.550 0.003 0.000 0.343 174 Y C 0.330 176.375 175.900 0.242 0.000 0.973 174 Y CA -1.425 56.816 58.100 0.236 0.000 1.064 174 Y CB 1.416 40.072 38.460 0.326 0.000 1.207 174 Y HN -0.026 nan 8.280 nan 0.000 0.452 175 E N 3.054 123.423 120.200 0.283 0.000 2.214 175 E HA 0.463 4.815 4.350 0.003 0.000 0.274 175 E C -1.128 175.508 176.600 0.059 0.000 0.977 175 E CA -0.714 55.770 56.400 0.140 0.000 0.827 175 E CB 1.343 31.088 29.700 0.074 0.000 1.130 175 E HN 0.461 nan 8.360 nan 0.000 0.394 176 I N 4.709 125.171 120.570 -0.180 0.000 2.325 176 I HA 0.038 4.210 4.170 0.003 0.000 0.291 176 I C 1.131 177.200 176.117 -0.080 0.000 1.019 176 I CA -0.271 60.916 61.300 -0.188 0.000 1.302 176 I CB 0.891 38.609 38.000 -0.469 0.000 1.401 176 I HN 0.792 nan 8.210 nan 0.000 0.485 177 L N 4.522 125.741 121.223 -0.006 0.000 2.127 177 L HA 0.017 4.359 4.340 0.003 0.000 0.203 177 L C 0.860 177.721 176.870 -0.016 0.000 1.080 177 L CA 0.720 55.556 54.840 -0.007 0.000 0.768 177 L CB -0.240 41.823 42.059 0.008 0.000 0.924 177 L HN 0.802 nan 8.230 nan 0.000 0.444 178 S N -1.260 114.433 115.700 -0.011 0.000 2.567 178 S HA 0.758 5.230 4.470 0.003 0.000 0.270 178 S C -1.244 173.346 174.600 -0.016 0.000 1.152 178 S CA -0.325 57.866 58.200 -0.016 0.000 0.835 178 S CB 2.243 65.440 63.200 -0.004 0.000 1.115 178 S HN 0.116 nan 8.310 nan 0.000 0.459 179 A N 1.624 124.429 122.820 -0.026 0.000 2.466 179 A HA 0.812 5.134 4.320 0.003 0.000 0.284 179 A C -0.225 177.342 177.584 -0.028 0.000 1.049 179 A CA -0.212 51.805 52.037 -0.034 0.000 0.760 179 A CB 1.006 19.973 19.000 -0.056 0.000 1.274 179 A HN 1.815 nan 8.150 nan 0.000 0.412 180 T N -0.117 114.420 114.554 -0.029 0.000 2.924 180 T HA 0.778 5.130 4.350 0.003 0.000 0.291 180 T C -0.701 173.982 174.700 -0.028 0.000 1.045 180 T CA -0.677 61.413 62.100 -0.016 0.000 1.015 180 T CB 1.662 70.527 68.868 -0.005 0.000 1.103 180 T HN 0.955 nan 8.240 nan 0.000 0.496 181 Q N 0.614 120.414 119.800 -0.000 0.000 2.290 181 Q HA 0.608 4.950 4.340 0.003 0.000 0.269 181 Q C -1.570 174.451 176.000 0.035 0.000 1.016 181 Q CA -0.891 54.923 55.803 0.017 0.000 0.754 181 Q CB 1.812 30.601 28.738 0.086 0.000 1.247 181 Q HN 0.638 nan 8.270 nan 0.000 0.451 182 T N 1.955 116.529 114.554 0.033 0.000 2.879 182 T HA 0.377 4.728 4.350 0.003 0.000 0.290 182 T C -0.702 174.025 174.700 0.046 0.000 0.993 182 T CA -0.741 61.380 62.100 0.035 0.000 0.975 182 T CB 1.668 70.550 68.868 0.024 0.000 0.981 182 T HN 0.554 nan 8.240 nan 0.000 0.439 183 R N 2.599 123.128 120.500 0.048 0.000 2.401 183 R HA 0.213 4.555 4.340 0.003 0.000 0.299 183 R C -0.497 175.831 176.300 0.047 0.000 1.064 183 R CA 0.106 56.238 56.100 0.053 0.000 1.000 183 R CB 0.401 30.731 30.300 0.049 0.000 0.973 183 R HN 0.630 nan 8.270 nan 0.000 0.438 184 Q N 2.578 122.412 119.800 0.055 0.000 2.365 184 Q HA 0.426 4.768 4.340 0.003 0.000 0.269 184 Q C -1.263 174.768 176.000 0.052 0.000 1.061 184 Q CA -1.010 54.823 55.803 0.049 0.000 0.816 184 Q CB 3.032 31.802 28.738 0.054 0.000 1.325 184 Q HN 0.351 nan 8.270 nan 0.000 0.446 185 V N 2.387 122.322 119.914 0.035 0.000 2.495 185 V HA 0.398 4.519 4.120 0.003 0.000 0.298 185 V C -0.485 175.613 176.094 0.007 0.000 1.031 185 V CA -0.690 61.626 62.300 0.027 0.000 0.871 185 V CB 1.747 33.586 31.823 0.027 0.000 0.988 185 V HN 0.661 nan 8.190 nan 0.000 0.432 186 Q N 2.249 122.034 119.800 -0.026 0.000 2.323 186 Q HA 0.496 4.838 4.340 0.003 0.000 0.271 186 Q C -1.437 174.423 176.000 -0.233 0.000 1.048 186 Q CA -0.634 55.076 55.803 -0.154 0.000 0.792 186 Q CB 2.767 31.357 28.738 -0.247 0.000 1.280 186 Q HN 0.839 nan 8.270 nan 0.000 0.441 187 H N 0.608 119.486 119.070 -0.321 0.000 2.525 187 H HA 0.557 5.115 4.556 0.003 0.000 0.340 187 H C -0.993 174.029 175.328 -0.509 0.000 1.168 187 H CA 0.109 55.998 56.048 -0.265 0.000 1.247 187 H CB 1.016 30.711 29.762 -0.112 0.000 1.568 187 H HN 0.432 nan 8.280 nan 0.000 0.536 188 Y N -0.897 119.463 120.300 0.100 0.000 2.576 188 Y HA 0.156 4.708 4.550 0.003 0.000 0.346 188 Y C 1.269 177.202 175.900 0.055 0.000 1.018 188 Y CA -0.685 57.426 58.100 0.018 0.000 1.050 188 Y CB 1.987 40.378 38.460 -0.115 0.000 1.280 188 Y HN 0.692 nan 8.280 nan 0.000 0.474 189 S N -1.392 114.421 115.700 0.189 0.000 2.453 189 S HA -0.179 4.293 4.470 0.003 0.000 0.231 189 S C 1.868 176.526 174.600 0.098 0.000 1.005 189 S CA 0.812 59.083 58.200 0.119 0.000 0.949 189 S CB -1.060 62.186 63.200 0.076 0.000 0.774 189 S HN 0.914 nan 8.310 nan 0.000 0.510 190 C N 1.412 120.759 119.300 0.078 0.000 2.398 190 C HA 0.073 4.535 4.460 0.003 0.000 0.276 190 C C 1.348 176.382 174.990 0.075 0.000 1.222 190 C CA -0.629 58.413 59.018 0.040 0.000 1.746 190 C CB -1.907 25.817 27.740 -0.026 0.000 2.039 190 C HN 0.637 nan 8.230 nan 0.000 0.470 191 C N 0.967 120.343 119.300 0.128 0.000 2.634 191 C HA 0.587 5.049 4.460 0.003 0.000 0.313 191 C C -1.434 173.670 174.990 0.190 0.000 1.198 191 C CA -0.645 58.469 59.018 0.160 0.000 1.605 191 C CB 1.454 29.331 27.740 0.228 0.000 2.196 191 C HN 0.452 nan 8.230 nan 0.000 0.486 192 P HA 0.152 nan 4.420 nan 0.000 0.257 192 P C -0.218 177.155 177.300 0.122 0.000 1.281 192 P CA 0.557 63.776 63.100 0.197 0.000 0.826 192 P CB 0.304 32.116 31.700 0.186 0.000 1.237 193 E N 1.926 122.057 120.200 -0.115 0.000 2.248 193 E HA 0.384 4.736 4.350 0.003 0.000 0.272 193 E C -2.421 173.586 176.600 -0.988 0.000 1.008 193 E CA -2.623 53.387 56.400 -0.651 0.000 0.856 193 E CB 0.182 29.447 29.700 -0.726 0.000 1.120 193 E HN 0.150 nan 8.360 nan 0.000 0.397 194 P HA 0.122 nan 4.420 nan 0.000 0.279 194 P C -1.223 175.612 177.300 -0.775 0.000 1.239 194 P CA -0.179 62.401 63.100 -0.866 0.000 0.789 194 P CB 0.410 31.830 31.700 -0.466 0.000 0.933 195 Y N 1.571 121.690 120.300 -0.303 0.000 2.446 195 Y HA 0.558 5.110 4.550 0.002 0.000 0.338 195 Y C 0.650 176.532 175.900 -0.029 0.000 1.055 195 Y CA -0.585 57.455 58.100 -0.101 0.000 1.101 195 Y CB 1.716 40.198 38.460 0.037 0.000 1.221 195 Y HN 0.150 nan 8.280 nan 0.000 0.460 196 I N 2.534 123.213 120.570 0.181 0.000 2.533 196 I HA 0.375 4.547 4.170 0.003 0.000 0.290 196 I C -1.424 174.811 176.117 0.196 0.000 1.056 196 I CA -0.662 60.722 61.300 0.140 0.000 1.057 196 I CB 2.128 40.173 38.000 0.074 0.000 1.240 196 I HN 0.689 nan 8.210 nan 0.000 0.423 197 D N 4.175 124.670 120.400 0.158 0.000 2.570 197 D HA 0.621 5.262 4.640 0.003 0.000 0.244 197 D C -1.462 174.896 176.300 0.096 0.000 1.178 197 D CA -0.668 53.407 54.000 0.126 0.000 0.881 197 D CB 2.196 43.072 40.800 0.127 0.000 1.453 197 D HN 0.122 nan 8.370 nan 0.000 0.447 198 V N 1.295 121.270 119.914 0.102 0.000 2.357 198 V HA 0.412 4.533 4.120 0.003 0.000 0.284 198 V C -0.541 175.616 176.094 0.105 0.000 1.018 198 V CA -0.822 61.549 62.300 0.117 0.000 0.841 198 V CB 1.003 32.923 31.823 0.162 0.000 0.991 198 V HN 0.613 nan 8.190 nan 0.000 0.437 199 N N 4.190 122.920 118.700 0.050 0.000 2.420 199 N HA 0.359 5.101 4.740 0.003 0.000 0.249 199 N C -0.891 174.598 175.510 -0.035 0.000 1.033 199 N CA -0.366 52.687 53.050 0.004 0.000 0.944 199 N CB 1.212 39.704 38.487 0.009 0.000 1.113 199 N HN 0.604 nan 8.380 nan 0.000 0.502 200 L N 5.022 126.183 121.223 -0.104 0.000 2.257 200 L HA 0.540 4.882 4.340 0.003 0.000 0.290 200 L C -1.273 175.506 176.870 -0.153 0.000 1.044 200 L CA -0.435 54.278 54.840 -0.212 0.000 0.810 200 L CB 0.950 42.734 42.059 -0.458 0.000 1.193 200 L HN 0.257 nan 8.230 nan 0.000 0.425 201 V N 6.171 126.029 119.914 -0.092 0.000 2.407 201 V HA 0.511 4.633 4.120 0.003 0.000 0.291 201 V C -0.462 175.628 176.094 -0.007 0.000 1.018 201 V CA -0.619 61.666 62.300 -0.026 0.000 0.842 201 V CB 1.798 33.621 31.823 -0.001 0.000 0.996 201 V HN 0.526 nan 8.190 nan 0.000 0.426 202 V N 5.252 125.196 119.914 0.050 0.000 2.448 202 V HA 0.492 4.614 4.120 0.003 0.000 0.295 202 V C -0.044 176.190 176.094 0.233 0.000 1.025 202 V CA -0.899 61.455 62.300 0.089 0.000 0.859 202 V CB 1.947 33.793 31.823 0.037 0.000 0.988 202 V HN 0.734 nan 8.190 nan 0.000 0.431 203 K N 5.278 125.792 120.400 0.190 0.000 2.265 203 K HA 0.700 5.022 4.320 0.003 0.000 0.267 203 K C -1.127 175.633 176.600 0.267 0.000 0.994 203 K CA -0.259 56.138 56.287 0.184 0.000 0.860 203 K CB 1.744 34.280 32.500 0.059 0.000 1.099 203 K HN 0.672 nan 8.250 nan 0.000 0.448 204 F N 0.259 120.205 119.950 -0.006 0.000 2.662 204 F HA 0.653 5.182 4.527 0.003 0.000 0.312 204 F C -0.860 174.981 175.800 0.069 0.000 1.113 204 F CA -1.396 56.615 58.000 0.019 0.000 0.951 204 F CB 1.336 40.349 39.000 0.022 0.000 1.344 204 F HN 0.442 nan 8.300 nan 0.000 0.462 205 R N -0.091 120.526 120.500 0.195 0.000 2.781 205 R HA 0.487 4.829 4.340 0.003 0.000 0.269 205 R C -1.662 174.814 176.300 0.292 0.000 1.025 205 R CA -1.074 55.102 56.100 0.128 0.000 0.914 205 R CB 1.637 31.950 30.300 0.021 0.000 1.236 205 R HN 0.758 nan 8.270 nan 0.000 0.465 206 E N 1.458 121.770 120.200 0.186 0.000 2.414 206 E HA 0.028 4.380 4.350 0.003 0.000 0.263 206 E C -0.413 176.177 176.600 -0.017 0.000 1.000 206 E CA -0.011 56.394 56.400 0.008 0.000 0.914 206 E CB 0.792 30.476 29.700 -0.028 0.000 0.948 206 E HN 0.209 nan 8.360 nan 0.000 0.444 207 R N 2.528 122.982 120.500 -0.078 0.000 2.590 207 R HA 0.048 4.389 4.340 0.003 0.000 0.274 207 R C 0.443 176.716 176.300 -0.044 0.000 1.061 207 R CA 0.086 56.160 56.100 -0.043 0.000 1.081 207 R CB 0.526 30.788 30.300 -0.063 0.000 0.984 207 R HN 0.429 nan 8.270 nan 0.000 0.448 208 R N 0.000 120.484 120.500 -0.026 0.000 2.786 208 R HA 0.000 4.342 4.340 0.003 0.000 0.208 208 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 208 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535