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 2xtg_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKHGKRYRAL LEKVDPNKVY TIDEAARLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWMDF DAVVATPDVM GAVGSKLGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.113 63.100 0.022 0.000 0.800 2 P CB 0.000 31.728 31.700 0.047 0.000 0.726 3 K N -0.575 119.813 120.400 -0.020 0.000 2.314 3 K HA 0.103 4.423 4.320 0.000 0.000 0.198 3 K C -0.011 176.531 176.600 -0.096 0.000 1.045 3 K CA 1.102 57.323 56.287 -0.111 0.000 0.988 3 K CB 0.111 32.485 32.500 -0.210 0.000 0.783 3 K HN 0.540 nan 8.250 nan 0.000 0.484 4 H N -2.318 116.793 119.070 0.068 0.000 2.977 4 H HA 0.348 4.905 4.556 0.000 0.000 0.350 4 H C -0.294 175.099 175.328 0.108 0.000 1.238 4 H CA -0.883 55.228 56.048 0.105 0.000 1.124 4 H CB 1.631 31.567 29.762 0.291 0.000 1.866 4 H HN 0.110 nan 8.280 nan 0.000 0.550 5 G N 0.573 109.519 108.800 0.243 0.000 2.614 5 G HA2 -0.037 3.923 3.960 0.000 0.000 0.239 5 G HA3 -0.037 3.923 3.960 0.000 0.000 0.239 5 G C 0.846 175.843 174.900 0.163 0.000 1.240 5 G CA -0.063 45.131 45.100 0.157 0.000 0.842 5 G HN 0.704 nan 8.290 nan 0.000 0.584 6 K N 0.729 121.187 120.400 0.097 0.000 1.978 6 K HA -0.157 4.163 4.320 0.000 0.000 0.214 6 K C 2.466 179.103 176.600 0.061 0.000 1.049 6 K CA 1.476 57.803 56.287 0.066 0.000 0.939 6 K CB -0.223 32.302 32.500 0.043 0.000 0.721 6 K HN 0.517 nan 8.250 nan 0.000 0.441 7 R N -0.586 119.950 120.500 0.061 0.000 2.115 7 R HA -0.267 4.074 4.340 0.000 0.000 0.239 7 R C 2.378 178.721 176.300 0.073 0.000 1.133 7 R CA 2.184 58.315 56.100 0.050 0.000 0.935 7 R CB -0.804 29.524 30.300 0.048 0.000 0.853 7 R HN 0.393 nan 8.270 nan 0.000 0.433 8 Y N 1.246 121.522 120.300 -0.039 0.000 2.030 8 Y HA -0.329 4.221 4.550 0.000 0.000 0.272 8 Y C 2.415 178.292 175.900 -0.038 0.000 1.185 8 Y CA 2.376 60.435 58.100 -0.068 0.000 1.120 8 Y CB -0.538 37.846 38.460 -0.128 0.000 0.955 8 Y HN 0.091 nan 8.280 nan 0.000 0.495 9 R N -0.313 120.113 120.500 -0.123 0.000 2.083 9 R HA -0.174 4.166 4.340 0.000 0.000 0.237 9 R C 2.422 178.637 176.300 -0.142 0.000 1.137 9 R CA 1.403 57.394 56.100 -0.183 0.000 0.951 9 R CB -0.808 29.474 30.300 -0.031 0.000 0.851 9 R HN 0.448 nan 8.270 nan 0.000 0.434 10 A N 0.563 123.341 122.820 -0.069 0.000 2.186 10 A HA -0.115 4.205 4.320 0.000 0.000 0.219 10 A C 1.899 179.441 177.584 -0.070 0.000 1.159 10 A CA 1.144 53.150 52.037 -0.052 0.000 0.680 10 A CB -0.386 18.601 19.000 -0.022 0.000 0.787 10 A HN 0.219 nan 8.150 nan 0.000 0.467 11 L N -1.577 119.577 121.223 -0.115 0.000 2.253 11 L HA 0.081 4.421 4.340 0.000 0.000 0.205 11 L C 2.110 178.899 176.870 -0.135 0.000 1.078 11 L CA 0.178 54.954 54.840 -0.107 0.000 0.805 11 L CB -0.455 41.553 42.059 -0.085 0.000 0.963 11 L HN 0.273 nan 8.230 nan 0.000 0.459 12 L N 0.326 121.418 121.223 -0.219 0.000 2.283 12 L HA -0.249 4.092 4.340 0.000 0.000 0.217 12 L C 2.636 179.453 176.870 -0.090 0.000 1.104 12 L CA 0.843 55.570 54.840 -0.188 0.000 0.772 12 L CB -0.527 41.398 42.059 -0.223 0.000 0.899 12 L HN 0.372 nan 8.230 nan 0.000 0.439 13 E N 0.868 121.024 120.200 -0.073 0.000 2.033 13 E HA -0.234 4.116 4.350 0.000 0.000 0.199 13 E C 1.613 178.208 176.600 -0.008 0.000 1.011 13 E CA 1.442 57.821 56.400 -0.034 0.000 0.815 13 E CB -0.343 29.340 29.700 -0.029 0.000 0.755 13 E HN 0.373 nan 8.360 nan 0.000 0.451 14 K N 0.738 121.131 120.400 -0.011 0.000 2.914 14 K HA 0.044 4.364 4.320 0.000 0.000 0.246 14 K C -0.252 176.371 176.600 0.039 0.000 0.949 14 K CA 0.010 56.307 56.287 0.015 0.000 1.136 14 K CB -0.311 32.188 32.500 -0.002 0.000 0.976 14 K HN 0.022 nan 8.250 nan 0.000 0.473 15 V N -2.522 117.429 119.914 0.061 0.000 2.653 15 V HA 0.253 4.374 4.120 0.000 0.000 0.298 15 V C -1.411 174.781 176.094 0.163 0.000 1.097 15 V CA -1.320 61.049 62.300 0.115 0.000 0.908 15 V CB 1.785 33.611 31.823 0.005 0.000 1.024 15 V HN -0.022 nan 8.190 nan 0.000 0.435 16 D N 7.889 128.465 120.400 0.294 0.000 2.365 16 D HA 0.385 5.025 4.640 0.000 0.000 0.237 16 D C -0.724 175.688 176.300 0.185 0.000 1.190 16 D CA -2.051 52.044 54.000 0.158 0.000 0.867 16 D CB 2.079 42.911 40.800 0.054 0.000 1.050 16 D HN 0.464 nan 8.370 nan 0.000 0.491 17 P HA -0.173 nan 4.420 nan 0.000 0.223 17 P C 0.271 177.627 177.300 0.093 0.000 1.140 17 P CA 1.081 64.244 63.100 0.104 0.000 0.783 17 P CB 0.272 32.014 31.700 0.070 0.000 0.759 18 N N -2.022 116.720 118.700 0.070 0.000 2.239 18 N HA 0.033 4.773 4.740 0.000 0.000 0.208 18 N C 0.732 176.251 175.510 0.015 0.000 1.200 18 N CA -0.315 52.757 53.050 0.038 0.000 0.895 18 N CB 0.264 38.761 38.487 0.016 0.000 1.085 18 N HN 0.087 nan 8.380 nan 0.000 0.500 19 K N 1.725 122.124 120.400 -0.003 0.000 2.319 19 K HA 0.182 4.503 4.320 0.000 0.000 0.265 19 K C -0.666 175.919 176.600 -0.024 0.000 1.000 19 K CA -0.054 56.164 56.287 -0.115 0.000 0.943 19 K CB 0.982 33.259 32.500 -0.372 0.000 0.950 19 K HN -0.188 nan 8.250 nan 0.000 0.485 20 V N 5.271 125.155 119.914 -0.051 0.000 2.284 20 V HA 0.167 4.287 4.120 0.000 0.000 0.274 20 V C -0.980 175.141 176.094 0.045 0.000 1.023 20 V CA -0.841 61.477 62.300 0.030 0.000 0.808 20 V CB -0.216 31.605 31.823 -0.004 0.000 1.035 20 V HN 0.589 nan 8.190 nan 0.000 0.445 21 Y N 2.374 122.653 120.300 -0.035 0.000 2.411 21 Y HA 0.360 4.911 4.550 0.000 0.000 0.333 21 Y C 1.555 177.447 175.900 -0.014 0.000 1.186 21 Y CA -0.370 57.718 58.100 -0.019 0.000 1.381 21 Y CB 0.633 39.084 38.460 -0.016 0.000 1.273 21 Y HN 0.699 nan 8.280 nan 0.000 0.546 22 T N -0.226 114.412 114.554 0.139 0.000 2.899 22 T HA 0.238 4.588 4.350 0.000 0.000 0.295 22 T C 1.383 176.136 174.700 0.088 0.000 1.033 22 T CA -0.598 61.554 62.100 0.086 0.000 1.084 22 T CB 0.644 69.547 68.868 0.058 0.000 0.979 22 T HN 0.647 nan 8.240 nan 0.000 0.532 23 I N 0.689 121.295 120.570 0.059 0.000 2.163 23 I HA -0.203 3.967 4.170 0.000 0.000 0.243 23 I C 2.385 178.533 176.117 0.052 0.000 1.085 23 I CA 1.531 62.860 61.300 0.048 0.000 1.347 23 I CB -0.397 37.623 38.000 0.034 0.000 1.044 23 I HN 0.734 nan 8.210 nan 0.000 0.408 24 D N 0.542 120.972 120.400 0.051 0.000 2.133 24 D HA -0.287 4.354 4.640 0.000 0.000 0.192 24 D C 2.010 178.346 176.300 0.060 0.000 1.001 24 D CA 1.749 55.779 54.000 0.050 0.000 0.844 24 D CB -0.220 40.607 40.800 0.045 0.000 0.944 24 D HN 0.473 nan 8.370 nan 0.000 0.447 25 E N 0.102 120.350 120.200 0.081 0.000 2.208 25 E HA -0.059 4.291 4.350 0.000 0.000 0.193 25 E C 1.938 178.621 176.600 0.138 0.000 0.988 25 E CA 0.672 57.142 56.400 0.117 0.000 0.828 25 E CB 0.111 29.901 29.700 0.150 0.000 0.763 25 E HN 0.173 nan 8.360 nan 0.000 0.478 26 A N 1.476 124.358 122.820 0.103 0.000 1.855 26 A HA -0.082 4.238 4.320 0.000 0.000 0.215 26 A C 2.424 180.005 177.584 -0.004 0.000 1.191 26 A CA 1.745 53.787 52.037 0.008 0.000 0.613 26 A CB -0.954 18.044 19.000 -0.004 0.000 0.829 26 A HN 0.401 nan 8.150 nan 0.000 0.442 27 A N 0.161 122.992 122.820 0.019 0.000 1.841 27 A HA -0.204 4.116 4.320 0.000 0.000 0.216 27 A C 2.094 179.690 177.584 0.019 0.000 1.199 27 A CA 1.613 53.660 52.037 0.017 0.000 0.621 27 A CB -0.673 18.348 19.000 0.034 0.000 0.835 27 A HN 0.531 nan 8.150 nan 0.000 0.445 28 R N -0.723 119.795 120.500 0.030 0.000 2.417 28 R HA -0.050 4.290 4.340 0.000 0.000 0.220 28 R C 1.726 178.038 176.300 0.021 0.000 1.128 28 R CA 1.000 57.117 56.100 0.028 0.000 1.048 28 R CB -0.522 29.799 30.300 0.034 0.000 0.835 28 R HN 0.659 nan 8.270 nan 0.000 0.483 29 L N -0.646 120.583 121.223 0.010 0.000 2.546 29 L HA -0.028 4.312 4.340 0.000 0.000 0.182 29 L C 1.992 178.844 176.870 -0.029 0.000 1.167 29 L CA 0.392 55.227 54.840 -0.007 0.000 0.845 29 L CB -0.294 41.747 42.059 -0.030 0.000 1.134 29 L HN -0.129 nan 8.230 nan 0.000 0.500 30 V N 1.056 120.940 119.914 -0.050 0.000 2.265 30 V HA -0.457 3.663 4.120 0.000 0.000 0.259 30 V C 2.637 178.712 176.094 -0.032 0.000 1.084 30 V CA 2.396 64.666 62.300 -0.050 0.000 1.076 30 V CB -1.206 30.590 31.823 -0.045 0.000 0.680 30 V HN 0.505 nan 8.190 nan 0.000 0.452 31 K N 0.794 121.187 120.400 -0.013 0.000 2.117 31 K HA -0.264 4.056 4.320 0.000 0.000 0.215 31 K C 1.747 178.339 176.600 -0.013 0.000 1.053 31 K CA 2.503 58.789 56.287 -0.001 0.000 0.935 31 K CB -0.512 31.996 32.500 0.015 0.000 0.719 31 K HN 0.930 nan 8.250 nan 0.000 0.460 32 E N 0.368 120.558 120.200 -0.016 0.000 2.301 32 E HA 0.006 4.357 4.350 0.000 0.000 0.195 32 E C 1.137 177.718 176.600 -0.031 0.000 1.171 32 E CA -0.031 56.357 56.400 -0.020 0.000 1.142 32 E CB -0.135 29.558 29.700 -0.013 0.000 1.218 32 E HN 0.276 nan 8.360 nan 0.000 0.448 33 L N -0.019 121.180 121.223 -0.040 0.000 2.817 33 L HA 0.303 4.643 4.340 0.000 0.000 0.248 33 L C 1.051 177.885 176.870 -0.060 0.000 1.133 33 L CA -0.220 54.592 54.840 -0.046 0.000 0.935 33 L CB 0.650 42.681 42.059 -0.047 0.000 1.266 33 L HN 0.155 nan 8.230 nan 0.000 0.535 34 A N 0.602 123.376 122.820 -0.076 0.000 3.056 34 A HA 0.255 4.575 4.320 0.000 0.000 0.274 34 A C 1.273 178.778 177.584 -0.132 0.000 1.661 34 A CA 0.007 51.970 52.037 -0.125 0.000 1.363 34 A CB -0.820 18.104 19.000 -0.127 0.000 1.139 34 A HN 0.337 nan 8.150 nan 0.000 0.598 35 T N -1.524 112.962 114.554 -0.113 0.000 3.169 35 T HA 0.449 4.799 4.350 0.000 0.000 0.250 35 T C 0.921 175.545 174.700 -0.127 0.000 1.111 35 T CA 0.389 62.433 62.100 -0.094 0.000 1.010 35 T CB -0.267 68.572 68.868 -0.049 0.000 0.984 35 T HN 0.738 nan 8.240 nan 0.000 0.537 36 A N 1.841 124.516 122.820 -0.242 0.000 2.387 36 A HA 0.363 4.683 4.320 0.000 0.000 0.251 36 A C 0.560 178.003 177.584 -0.235 0.000 1.113 36 A CA -0.443 51.408 52.037 -0.310 0.000 0.794 36 A CB 0.202 18.755 19.000 -0.746 0.000 1.069 36 A HN 0.465 nan 8.150 nan 0.000 0.506 37 K N 0.518 120.893 120.400 -0.041 0.000 2.535 37 K HA 0.447 4.767 4.320 0.000 0.000 0.242 37 K C -1.218 175.586 176.600 0.339 0.000 1.210 37 K CA 0.133 56.488 56.287 0.113 0.000 1.178 37 K CB -0.434 32.158 32.500 0.154 0.000 1.778 37 K HN 0.554 nan 8.250 nan 0.000 0.372 38 F N -3.197 116.756 119.950 0.005 0.000 3.902 38 F HA 0.130 4.657 4.527 0.000 0.000 0.313 38 F C -1.559 174.250 175.800 0.015 0.000 0.939 38 F CA -1.423 56.582 58.000 0.009 0.000 0.790 38 F CB 0.446 39.449 39.000 0.005 0.000 1.773 38 F HN -0.210 nan 8.300 nan 0.000 0.444 39 D N 2.074 122.609 120.400 0.225 0.000 2.522 39 D HA 0.198 4.839 4.640 0.000 0.000 0.218 39 D C -0.402 175.934 176.300 0.060 0.000 1.149 39 D CA 0.095 54.152 54.000 0.094 0.000 0.981 39 D CB 0.125 41.018 40.800 0.154 0.000 1.041 39 D HN 0.482 nan 8.370 nan 0.000 0.518 40 E N 0.471 120.534 120.200 -0.228 0.000 2.537 40 E HA -0.065 4.285 4.350 0.000 0.000 0.269 40 E C 0.028 176.632 176.600 0.006 0.000 1.038 40 E CA 0.746 57.045 56.400 -0.168 0.000 0.977 40 E CB 0.638 30.188 29.700 -0.250 0.000 0.973 40 E HN 0.207 nan 8.360 nan 0.000 0.456 41 T N 1.784 116.367 114.554 0.047 0.000 2.767 41 T HA 0.222 4.572 4.350 0.000 0.000 0.288 41 T C -0.278 174.398 174.700 -0.040 0.000 0.963 41 T CA -0.643 61.462 62.100 0.007 0.000 1.019 41 T CB 0.811 69.695 68.868 0.027 0.000 0.923 41 T HN 0.134 nan 8.240 nan 0.000 0.468 42 V N 6.084 125.939 119.914 -0.098 0.000 2.338 42 V HA 0.178 4.298 4.120 0.000 0.000 0.255 42 V C 0.759 176.788 176.094 -0.108 0.000 1.082 42 V CA -0.591 61.648 62.300 -0.102 0.000 0.951 42 V CB -0.499 31.233 31.823 -0.150 0.000 1.102 42 V HN 0.845 nan 8.190 nan 0.000 0.489 43 E N 4.135 124.307 120.200 -0.047 0.000 2.283 43 E HA 0.680 5.031 4.350 0.000 0.000 0.271 43 E C -1.164 175.405 176.600 -0.051 0.000 1.031 43 E CA -0.804 55.562 56.400 -0.057 0.000 0.868 43 E CB 2.192 31.935 29.700 0.072 0.000 1.094 43 E HN 0.292 nan 8.360 nan 0.000 0.401 44 V N 2.428 122.194 119.914 -0.247 0.000 2.531 44 V HA 0.274 4.394 4.120 0.000 0.000 0.301 44 V C -0.572 175.291 176.094 -0.385 0.000 1.034 44 V CA -0.694 61.480 62.300 -0.210 0.000 0.865 44 V CB 1.433 33.044 31.823 -0.352 0.000 0.995 44 V HN 0.658 nan 8.190 nan 0.000 0.424 45 H N 2.807 121.896 119.070 0.032 0.000 2.622 45 H HA 0.868 5.424 4.556 0.000 0.000 0.363 45 H C -0.379 174.991 175.328 0.069 0.000 1.151 45 H CA -0.622 55.466 56.048 0.066 0.000 1.184 45 H CB 2.561 32.397 29.762 0.122 0.000 1.643 45 H HN 0.782 nan 8.280 nan 0.000 0.531 46 A N 2.374 125.247 122.820 0.089 0.000 2.532 46 A HA 0.312 4.632 4.320 0.000 0.000 0.296 46 A C -1.101 176.466 177.584 -0.029 0.000 1.058 46 A CA -0.785 51.288 52.037 0.060 0.000 0.729 46 A CB 1.727 20.729 19.000 0.004 0.000 1.285 46 A HN 0.497 nan 8.150 nan 0.000 0.396 47 K N 1.888 122.295 120.400 0.012 0.000 2.297 47 K HA 0.606 4.926 4.320 0.000 0.000 0.286 47 K C -1.085 175.458 176.600 -0.095 0.000 1.053 47 K CA -0.137 56.136 56.287 -0.023 0.000 0.940 47 K CB 0.028 32.546 32.500 0.029 0.000 1.019 47 K HN 0.469 nan 8.250 nan 0.000 0.475 48 L N 2.880 124.011 121.223 -0.154 0.000 2.322 48 L HA 0.449 4.789 4.340 0.000 0.000 0.279 48 L C 1.127 177.928 176.870 -0.116 0.000 1.036 48 L CA -0.371 54.315 54.840 -0.258 0.000 0.807 48 L CB 1.726 43.524 42.059 -0.436 0.000 1.226 48 L HN 0.777 nan 8.230 nan 0.000 0.433 49 G N 3.446 112.196 108.800 -0.084 0.000 3.213 49 G HA2 0.477 4.437 3.960 0.000 0.000 0.263 49 G HA3 0.477 4.437 3.960 0.000 0.000 0.263 49 G C -0.062 174.901 174.900 0.104 0.000 0.829 49 G CA 0.020 45.139 45.100 0.032 0.000 1.983 49 G HN 0.605 nan 8.290 nan 0.000 0.616 50 I N -2.736 117.884 120.570 0.083 0.000 3.264 50 I HA 0.721 4.892 4.170 0.000 0.000 0.315 50 I C -1.747 174.411 176.117 0.070 0.000 1.154 50 I CA -1.490 59.880 61.300 0.117 0.000 0.962 50 I CB 2.625 40.721 38.000 0.160 0.000 1.265 50 I HN -0.035 nan 8.210 nan 0.000 0.463 51 D N 3.307 123.748 120.400 0.068 0.000 2.280 51 D HA 0.429 5.069 4.640 0.000 0.000 0.236 51 D C -1.757 174.572 176.300 0.048 0.000 1.082 51 D CA -2.454 51.575 54.000 0.049 0.000 0.834 51 D CB 1.868 42.693 40.800 0.042 0.000 1.100 51 D HN 0.337 nan 8.370 nan 0.000 0.486 52 P HA -0.142 nan 4.420 nan 0.000 0.217 52 P C 1.017 178.340 177.300 0.037 0.000 1.151 52 P CA 0.773 63.897 63.100 0.039 0.000 0.828 52 P CB 0.178 31.898 31.700 0.033 0.000 0.788 53 R N -0.723 119.797 120.500 0.032 0.000 2.275 53 R HA 0.121 4.461 4.340 0.000 0.000 0.199 53 R C 0.857 177.174 176.300 0.029 0.000 0.989 53 R CA 0.226 56.343 56.100 0.029 0.000 1.016 53 R CB -0.450 29.864 30.300 0.024 0.000 0.918 53 R HN 0.036 nan 8.270 nan 0.000 0.473 54 R N 2.129 122.648 120.500 0.032 0.000 2.210 54 R HA 0.051 4.391 4.340 0.000 0.000 0.338 54 R C 0.818 177.138 176.300 0.032 0.000 1.062 54 R CA 0.128 56.246 56.100 0.030 0.000 0.902 54 R CB 1.435 31.753 30.300 0.030 0.000 1.050 54 R HN 0.174 nan 8.270 nan 0.000 0.461 55 S N 3.129 118.845 115.700 0.028 0.000 2.393 55 S HA -0.245 4.225 4.470 0.000 0.000 0.235 55 S C 1.451 176.069 174.600 0.031 0.000 1.061 55 S CA 2.323 60.540 58.200 0.028 0.000 1.129 55 S CB -0.093 63.120 63.200 0.022 0.000 1.011 55 S HN 0.775 nan 8.310 nan 0.000 0.436 56 D N -0.092 120.323 120.400 0.026 0.000 2.265 56 D HA -0.192 4.448 4.640 0.000 0.000 0.208 56 D C 1.601 177.921 176.300 0.032 0.000 0.977 56 D CA 1.073 55.087 54.000 0.024 0.000 0.871 56 D CB -0.502 40.308 40.800 0.017 0.000 0.925 56 D HN 0.610 nan 8.370 nan 0.000 0.485 57 Q N -0.062 119.764 119.800 0.043 0.000 2.189 57 Q HA 0.125 4.466 4.340 0.000 0.000 0.221 57 Q C -0.697 175.354 176.000 0.084 0.000 0.848 57 Q CA -0.432 55.408 55.803 0.061 0.000 1.007 57 Q CB 0.131 28.906 28.738 0.063 0.000 1.116 57 Q HN 0.038 nan 8.270 nan 0.000 0.481 58 N N -0.538 118.207 118.700 0.076 0.000 2.455 58 N HA 0.245 4.985 4.740 0.000 0.000 0.280 58 N C -1.377 174.205 175.510 0.120 0.000 1.055 58 N CA -0.119 52.984 53.050 0.090 0.000 0.961 58 N CB 1.657 40.186 38.487 0.070 0.000 1.121 58 N HN -0.090 nan 8.380 nan 0.000 0.476 59 V N 3.096 123.103 119.914 0.153 0.000 2.483 59 V HA 0.611 4.731 4.120 0.000 0.000 0.295 59 V C 0.262 176.506 176.094 0.250 0.000 1.035 59 V CA -0.532 61.899 62.300 0.219 0.000 0.896 59 V CB 1.227 33.204 31.823 0.257 0.000 0.986 59 V HN 0.601 nan 8.190 nan 0.000 0.447 60 R N 1.778 122.471 120.500 0.321 0.000 2.664 60 R HA 0.671 5.011 4.340 0.000 0.000 0.266 60 R C -0.568 175.849 176.300 0.195 0.000 1.046 60 R CA 0.072 56.309 56.100 0.228 0.000 0.885 60 R CB 2.434 32.796 30.300 0.102 0.000 1.254 60 R HN 1.066 nan 8.270 nan 0.000 0.465 61 G N 0.396 109.010 108.800 -0.310 0.000 2.337 61 G HA2 0.225 4.185 3.960 0.000 0.000 0.298 61 G HA3 0.225 4.185 3.960 0.000 0.000 0.298 61 G C -1.117 173.087 174.900 -1.160 0.000 1.335 61 G CA -0.072 44.757 45.100 -0.453 0.000 0.875 61 G HN 0.720 nan 8.290 nan 0.000 0.579 62 T N -3.194 110.969 114.554 -0.652 0.000 2.773 62 T HA 0.930 5.280 4.350 0.000 0.000 0.278 62 T C -0.858 173.734 174.700 -0.181 0.000 1.011 62 T CA -0.387 61.416 62.100 -0.496 0.000 1.014 62 T CB 1.741 70.475 68.868 -0.224 0.000 1.293 62 T HN 2.274 nan 8.240 nan 0.000 0.554 63 V N -0.250 119.649 119.914 -0.024 0.000 2.971 63 V HA 0.528 4.649 4.120 0.000 0.000 0.281 63 V C -1.386 174.752 176.094 0.073 0.000 1.470 63 V CA -0.586 61.759 62.300 0.075 0.000 0.966 63 V CB 2.164 34.091 31.823 0.172 0.000 1.156 63 V HN 1.127 nan 8.190 nan 0.000 0.441 64 S N 7.117 122.848 115.700 0.053 0.000 2.409 64 S HA 0.561 5.031 4.470 0.000 0.000 0.308 64 S C -0.054 174.572 174.600 0.043 0.000 1.080 64 S CA -0.408 57.819 58.200 0.044 0.000 1.081 64 S CB 0.002 63.219 63.200 0.027 0.000 1.009 64 S HN 0.603 nan 8.310 nan 0.000 0.502 65 L N 4.916 126.175 121.223 0.059 0.000 2.506 65 L HA 0.096 4.437 4.340 0.000 0.000 0.281 65 L C -1.344 175.514 176.870 -0.020 0.000 1.228 65 L CA -1.361 53.503 54.840 0.041 0.000 0.850 65 L CB -0.038 42.065 42.059 0.073 0.000 1.110 65 L HN 0.360 nan 8.230 nan 0.000 0.496 66 P HA -0.134 nan 4.420 nan 0.000 0.216 66 P C 0.934 178.089 177.300 -0.242 0.000 1.153 66 P CA 1.411 64.352 63.100 -0.266 0.000 0.848 66 P CB 0.126 31.522 31.700 -0.507 0.000 0.787 67 H N -1.981 117.162 119.070 0.122 0.000 2.586 67 H HA 0.336 4.893 4.556 0.000 0.000 0.273 67 H C 1.324 176.779 175.328 0.212 0.000 0.997 67 H CA 0.626 56.774 56.048 0.166 0.000 1.177 67 H CB -0.400 29.510 29.762 0.246 0.000 1.471 67 H HN 0.071 nan 8.280 nan 0.000 0.538 68 G N 1.434 110.362 108.800 0.213 0.000 2.939 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.278 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.278 68 G C 0.803 175.836 174.900 0.222 0.000 1.487 68 G CA -0.058 45.145 45.100 0.171 0.000 0.935 68 G HN 0.368 nan 8.290 nan 0.000 0.553 69 L N 1.514 122.822 121.223 0.141 0.000 2.633 69 L HA 0.149 4.489 4.340 0.000 0.000 0.235 69 L C 2.361 179.377 176.870 0.243 0.000 1.163 69 L CA 1.049 55.954 54.840 0.109 0.000 0.859 69 L CB -0.981 41.108 42.059 0.050 0.000 0.973 69 L HN 1.861 nan 8.230 nan 0.000 0.451 70 G N 1.647 110.645 108.800 0.330 0.000 2.393 70 G HA2 -0.315 3.645 3.960 0.000 0.000 0.299 70 G HA3 -0.315 3.645 3.960 0.000 0.000 0.299 70 G C 0.106 175.134 174.900 0.212 0.000 0.990 70 G CA 1.004 46.297 45.100 0.321 0.000 1.118 70 G HN 0.490 nan 8.290 nan 0.000 0.513 71 K N -1.641 118.842 120.400 0.138 0.000 2.228 71 K HA 0.568 4.888 4.320 0.000 0.000 0.261 71 K C -0.584 176.057 176.600 0.068 0.000 0.941 71 K CA -0.902 55.443 56.287 0.097 0.000 0.792 71 K CB 0.851 33.406 32.500 0.093 0.000 1.495 71 K HN 0.121 nan 8.250 nan 0.000 0.387 72 Q N 0.768 120.601 119.800 0.055 0.000 2.257 72 Q HA 0.587 4.927 4.340 0.000 0.000 0.262 72 Q C -1.901 174.125 176.000 0.042 0.000 0.997 72 Q CA -0.596 55.233 55.803 0.044 0.000 0.873 72 Q CB 2.074 30.837 28.738 0.042 0.000 1.312 72 Q HN 0.252 nan 8.270 nan 0.000 0.450 73 V N 4.479 124.416 119.914 0.038 0.000 2.610 73 V HA 0.449 4.569 4.120 0.000 0.000 0.288 73 V C -1.665 174.452 176.094 0.037 0.000 1.055 73 V CA -0.610 61.713 62.300 0.039 0.000 0.902 73 V CB 1.351 33.194 31.823 0.033 0.000 1.030 73 V HN 0.871 nan 8.190 nan 0.000 0.448 74 R N 5.971 126.510 120.500 0.065 0.000 2.565 74 R HA 0.488 4.828 4.340 0.000 0.000 0.286 74 R C -0.405 175.947 176.300 0.088 0.000 1.256 74 R CA -0.572 55.570 56.100 0.070 0.000 1.238 74 R CB 0.838 31.234 30.300 0.159 0.000 1.153 74 R HN 0.461 nan 8.270 nan 0.000 0.553 75 V N 3.658 123.586 119.914 0.024 0.000 2.814 75 V HA -0.084 4.036 4.120 0.000 0.000 0.307 75 V C 0.318 176.440 176.094 0.048 0.000 1.089 75 V CA 0.254 62.566 62.300 0.020 0.000 1.212 75 V CB 0.419 32.236 31.823 -0.010 0.000 0.912 75 V HN 0.512 nan 8.190 nan 0.000 0.497 76 L N 4.728 125.968 121.223 0.027 0.000 2.362 76 L HA 0.840 5.181 4.340 0.000 0.000 0.275 76 L C -0.052 176.820 176.870 0.004 0.000 0.998 76 L CA -0.140 54.722 54.840 0.037 0.000 0.820 76 L CB 1.446 43.423 42.059 -0.137 0.000 1.270 76 L HN 0.780 nan 8.230 nan 0.000 0.415 77 A N 5.898 128.745 122.820 0.046 0.000 2.365 77 A HA 0.871 5.191 4.320 0.000 0.000 0.318 77 A C -1.060 176.537 177.584 0.022 0.000 1.091 77 A CA -0.409 51.642 52.037 0.022 0.000 0.763 77 A CB 0.985 20.004 19.000 0.033 0.000 1.248 77 A HN 0.630 nan 8.150 nan 0.000 0.442 78 I N 1.903 122.475 120.570 0.004 0.000 2.517 78 I HA 0.545 4.715 4.170 0.000 0.000 0.280 78 I C 0.267 176.392 176.117 0.013 0.000 1.061 78 I CA -0.027 61.276 61.300 0.006 0.000 1.091 78 I CB 1.488 39.477 38.000 -0.018 0.000 1.205 78 I HN 0.813 nan 8.210 nan 0.000 0.459 79 A N 5.669 128.506 122.820 0.029 0.000 2.686 79 A HA 0.866 5.186 4.320 0.000 0.000 0.263 79 A C -1.020 176.593 177.584 0.048 0.000 1.264 79 A CA -0.635 51.429 52.037 0.045 0.000 0.799 79 A CB 1.966 20.997 19.000 0.053 0.000 1.363 79 A HN 0.522 nan 8.150 nan 0.000 0.507 80 K N -0.750 119.686 120.400 0.059 0.000 2.687 80 K HA 0.480 4.800 4.320 0.000 0.000 0.249 80 K C 0.448 177.072 176.600 0.040 0.000 0.994 80 K CA 0.411 56.727 56.287 0.049 0.000 0.913 80 K CB 0.673 33.206 32.500 0.056 0.000 1.202 80 K HN 2.143 nan 8.250 nan 0.000 0.460 81 G N 3.985 112.802 108.800 0.029 0.000 2.629 81 G HA2 -0.493 3.467 3.960 0.000 0.000 0.313 81 G HA3 -0.493 3.467 3.960 0.000 0.000 0.313 81 G C 0.791 175.704 174.900 0.022 0.000 1.217 81 G CA 0.795 45.907 45.100 0.021 0.000 0.994 81 G HN 0.843 nan 8.290 nan 0.000 0.549 82 E N -0.076 120.133 120.200 0.015 0.000 2.236 82 E HA -0.282 4.068 4.350 0.000 0.000 0.205 82 E C 1.994 178.610 176.600 0.027 0.000 1.028 82 E CA 1.763 58.172 56.400 0.014 0.000 0.827 82 E CB -0.206 29.495 29.700 0.001 0.000 0.735 82 E HN 0.423 nan 8.360 nan 0.000 0.470 83 K N 0.544 120.970 120.400 0.044 0.000 2.305 83 K HA 0.105 4.425 4.320 0.000 0.000 0.199 83 K C 2.073 178.699 176.600 0.044 0.000 1.047 83 K CA 0.505 56.826 56.287 0.057 0.000 0.976 83 K CB -0.047 32.510 32.500 0.095 0.000 0.765 83 K HN 0.341 nan 8.250 nan 0.000 0.474 84 I N 0.805 121.398 120.570 0.038 0.000 2.361 84 I HA -0.283 3.887 4.170 0.000 0.000 0.251 84 I C 1.927 178.061 176.117 0.028 0.000 1.133 84 I CA 1.248 62.568 61.300 0.033 0.000 1.413 84 I CB -0.116 37.902 38.000 0.031 0.000 1.073 84 I HN 0.088 nan 8.210 nan 0.000 0.424 85 K N 0.839 121.253 120.400 0.025 0.000 2.005 85 K HA -0.169 4.151 4.320 0.000 0.000 0.206 85 K C 2.054 178.665 176.600 0.019 0.000 1.044 85 K CA 1.122 57.421 56.287 0.019 0.000 0.942 85 K CB -0.187 32.322 32.500 0.016 0.000 0.727 85 K HN 0.167 nan 8.250 nan 0.000 0.439 86 E N 0.219 120.432 120.200 0.022 0.000 2.267 86 E HA -0.199 4.152 4.350 0.000 0.000 0.197 86 E C 1.534 178.146 176.600 0.020 0.000 0.998 86 E CA 0.973 57.386 56.400 0.022 0.000 0.830 86 E CB 0.052 29.770 29.700 0.029 0.000 0.751 86 E HN 0.357 nan 8.360 nan 0.000 0.491 87 A N 0.579 123.412 122.820 0.021 0.000 1.903 87 A HA -0.070 4.250 4.320 0.000 0.000 0.213 87 A C 1.904 179.494 177.584 0.010 0.000 1.185 87 A CA 0.932 52.979 52.037 0.017 0.000 0.628 87 A CB -0.162 18.851 19.000 0.022 0.000 0.830 87 A HN 0.235 nan 8.150 nan 0.000 0.446 88 E N -0.111 120.096 120.200 0.012 0.000 2.072 88 E HA -0.138 4.212 4.350 0.000 0.000 0.190 88 E C 1.932 178.533 176.600 0.002 0.000 0.982 88 E CA 1.045 57.450 56.400 0.007 0.000 0.803 88 E CB -0.082 29.626 29.700 0.014 0.000 0.755 88 E HN 0.691 nan 8.360 nan 0.000 0.453 89 E N 0.447 120.651 120.200 0.006 0.000 2.110 89 E HA -0.183 4.168 4.350 0.000 0.000 0.193 89 E C 1.963 178.565 176.600 0.003 0.000 0.988 89 E CA 0.883 57.286 56.400 0.005 0.000 0.804 89 E CB -0.088 29.617 29.700 0.008 0.000 0.745 89 E HN 0.190 nan 8.360 nan 0.000 0.458 90 A N 0.326 123.149 122.820 0.004 0.000 2.067 90 A HA 0.085 4.405 4.320 0.000 0.000 0.219 90 A C 1.853 179.435 177.584 -0.005 0.000 1.158 90 A CA 1.246 53.285 52.037 0.002 0.000 0.661 90 A CB -0.259 18.744 19.000 0.005 0.000 0.801 90 A HN 0.382 nan 8.150 nan 0.000 0.452 91 G N -2.588 106.206 108.800 -0.011 0.000 2.143 91 G HA2 0.214 4.175 3.960 0.000 0.000 0.175 91 G HA3 0.214 4.175 3.960 0.000 0.000 0.175 91 G C 0.273 175.149 174.900 -0.040 0.000 1.004 91 G CA 0.090 45.176 45.100 -0.023 0.000 0.671 91 G HN 1.480 nan 8.290 nan 0.000 0.512 92 A N 0.052 122.851 122.820 -0.036 0.000 2.477 92 A HA 0.538 4.858 4.320 0.000 0.000 0.246 92 A C 1.112 178.623 177.584 -0.122 0.000 1.078 92 A CA 1.032 53.037 52.037 -0.054 0.000 0.770 92 A CB 0.233 19.223 19.000 -0.017 0.000 1.011 92 A HN 0.242 nan 8.150 nan 0.000 0.494 93 D N -0.235 120.024 120.400 -0.236 0.000 2.219 93 D HA -0.000 4.640 4.640 0.000 0.000 0.205 93 D C -0.691 175.078 176.300 -0.884 0.000 0.970 93 D CA 1.987 55.635 54.000 -0.586 0.000 0.851 93 D CB -0.044 40.302 40.800 -0.758 0.000 0.943 93 D HN 0.555 nan 8.370 nan 0.000 0.488 94 Y N -0.397 119.952 120.300 0.081 0.000 2.475 94 Y HA 0.358 4.908 4.550 0.000 0.000 0.343 94 Y C -0.485 175.449 175.900 0.057 0.000 1.068 94 Y CA -1.070 57.079 58.100 0.082 0.000 1.307 94 Y CB 0.751 39.304 38.460 0.156 0.000 1.097 94 Y HN -0.361 nan 8.280 nan 0.000 0.530 95 V N 1.996 121.995 119.914 0.142 0.000 2.863 95 V HA 0.989 5.109 4.120 0.000 0.000 0.307 95 V C 0.563 176.711 176.094 0.091 0.000 1.061 95 V CA 0.094 62.450 62.300 0.093 0.000 1.024 95 V CB 1.433 33.286 31.823 0.051 0.000 1.049 95 V HN 0.893 nan 8.190 nan 0.000 0.471 96 G N 0.778 109.617 108.800 0.066 0.000 2.435 96 G HA2 0.666 4.626 3.960 0.000 0.000 0.228 96 G HA3 0.666 4.626 3.960 0.000 0.000 0.228 96 G C -0.478 174.446 174.900 0.040 0.000 1.198 96 G CA 0.230 45.362 45.100 0.054 0.000 0.948 96 G HN 1.165 nan 8.290 nan 0.000 0.487 97 G N -1.563 107.258 108.800 0.034 0.000 2.782 97 G HA2 0.537 4.497 3.960 0.000 0.000 0.304 97 G HA3 0.537 4.497 3.960 0.000 0.000 0.304 97 G C -0.186 174.727 174.900 0.022 0.000 1.315 97 G CA 0.044 45.161 45.100 0.028 0.000 0.791 97 G HN 0.480 nan 8.290 nan 0.000 0.519 98 E N -0.081 120.131 120.200 0.020 0.000 2.511 98 E HA 0.000 4.351 4.350 0.000 0.000 0.196 98 E C 0.576 177.185 176.600 0.015 0.000 1.066 98 E CA 0.309 56.718 56.400 0.015 0.000 0.871 98 E CB 0.217 29.926 29.700 0.015 0.000 0.863 98 E HN 0.540 nan 8.360 nan 0.000 0.520 99 E N 0.557 120.767 120.200 0.017 0.000 2.301 99 E HA 0.005 4.355 4.350 0.000 0.000 0.195 99 E C 0.589 177.198 176.600 0.016 0.000 1.171 99 E CA 0.012 56.421 56.400 0.015 0.000 1.142 99 E CB 0.292 30.000 29.700 0.012 0.000 1.218 99 E HN 0.232 nan 8.360 nan 0.000 0.448 100 I N -1.174 119.409 120.570 0.022 0.000 4.916 100 I HA 0.003 4.173 4.170 0.000 0.000 0.335 100 I C 1.478 177.622 176.117 0.045 0.000 1.274 100 I CA 0.002 61.321 61.300 0.032 0.000 1.365 100 I CB -0.273 37.753 38.000 0.044 0.000 1.395 100 I HN 0.098 nan 8.210 nan 0.000 0.485 101 I N 1.936 122.526 120.570 0.032 0.000 2.576 101 I HA -0.300 3.870 4.170 0.000 0.000 0.263 101 I C 2.561 178.708 176.117 0.050 0.000 1.183 101 I CA 1.477 62.796 61.300 0.032 0.000 1.432 101 I CB -0.581 37.428 38.000 0.016 0.000 1.100 101 I HN 0.256 nan 8.210 nan 0.000 0.452 102 Q N 0.902 120.731 119.800 0.049 0.000 1.994 102 Q HA -0.142 4.199 4.340 0.000 0.000 0.198 102 Q C 2.198 178.245 176.000 0.079 0.000 0.976 102 Q CA 1.705 57.538 55.803 0.050 0.000 0.828 102 Q CB -0.191 28.564 28.738 0.029 0.000 0.894 102 Q HN 0.344 nan 8.270 nan 0.000 0.432 103 K N -0.163 120.289 120.400 0.086 0.000 2.034 103 K HA -0.171 4.149 4.320 0.000 0.000 0.214 103 K C 1.986 178.740 176.600 0.257 0.000 1.051 103 K CA 1.866 58.223 56.287 0.116 0.000 0.931 103 K CB -0.360 32.156 32.500 0.028 0.000 0.715 103 K HN 0.292 nan 8.250 nan 0.000 0.446 104 I N 0.579 121.353 120.570 0.339 0.000 2.493 104 I HA -0.210 3.961 4.170 0.000 0.000 0.254 104 I C 1.911 178.137 176.117 0.181 0.000 1.160 104 I CA 0.430 61.925 61.300 0.325 0.000 1.445 104 I CB -0.122 38.008 38.000 0.218 0.000 1.086 104 I HN 0.124 nan 8.210 nan 0.000 0.433 105 L N 0.332 121.631 121.223 0.126 0.000 2.610 105 L HA -0.049 4.291 4.340 0.000 0.000 0.232 105 L C 1.287 178.200 176.870 0.072 0.000 1.149 105 L CA 1.538 56.425 54.840 0.079 0.000 0.872 105 L CB -0.658 41.434 42.059 0.055 0.000 0.992 105 L HN 0.172 nan 8.230 nan 0.000 0.447 106 D N -1.859 118.598 120.400 0.094 0.000 2.514 106 D HA 0.277 4.917 4.640 0.000 0.000 0.249 106 D C 1.525 177.875 176.300 0.084 0.000 1.036 106 D CA 1.073 55.118 54.000 0.076 0.000 0.911 106 D CB 1.163 42.004 40.800 0.068 0.000 1.145 106 D HN 0.283 nan 8.370 nan 0.000 0.495 107 G N 0.148 109.025 108.800 0.129 0.000 3.990 107 G HA2 -0.122 3.839 3.960 0.000 0.000 0.213 107 G HA3 -0.122 3.839 3.960 0.000 0.000 0.213 107 G C -0.719 174.289 174.900 0.180 0.000 0.849 107 G CA -0.563 44.608 45.100 0.118 0.000 0.857 107 G HN 0.089 nan 8.290 nan 0.000 0.484 108 W N 3.434 124.758 121.300 0.040 0.000 2.591 108 W HA 0.593 5.253 4.660 0.000 0.000 0.330 108 W C 0.562 177.148 176.519 0.112 0.000 1.435 108 W CA -0.103 57.275 57.345 0.054 0.000 1.350 108 W CB 0.369 29.869 29.460 0.066 0.000 1.434 108 W HN 0.015 nan 8.180 nan 0.000 0.553 109 M N 4.740 124.105 119.600 -0.391 0.000 2.414 109 M HA 0.049 4.529 4.480 0.000 0.000 0.357 109 M C -0.206 175.382 176.300 -1.187 0.000 1.059 109 M CA 0.077 54.864 55.300 -0.855 0.000 0.959 109 M CB -0.079 32.239 32.600 -0.470 0.000 1.522 109 M HN 0.220 nan 8.290 nan 0.000 0.551 110 D N 2.658 122.548 120.400 -0.851 0.000 2.688 110 D HA 0.290 4.931 4.640 0.000 0.000 0.228 110 D C -0.624 175.466 176.300 -0.351 0.000 1.116 110 D CA 0.344 54.104 54.000 -0.400 0.000 1.023 110 D CB -0.405 40.505 40.800 0.183 0.000 1.100 110 D HN 0.179 nan 8.370 nan 0.000 0.487 111 F N -1.847 117.904 119.950 -0.332 0.000 2.613 111 F HA 0.417 4.944 4.527 0.000 0.000 0.310 111 F C 0.357 176.086 175.800 -0.118 0.000 1.085 111 F CA -1.212 56.656 58.000 -0.219 0.000 0.945 111 F CB 1.009 39.766 39.000 -0.405 0.000 1.298 111 F HN -0.350 nan 8.300 nan 0.000 0.455 112 D N 1.213 121.751 120.400 0.231 0.000 2.278 112 D HA 0.333 4.973 4.640 0.000 0.000 0.228 112 D C 0.421 176.826 176.300 0.175 0.000 1.020 112 D CA 1.586 55.668 54.000 0.138 0.000 0.922 112 D CB -0.110 40.742 40.800 0.086 0.000 1.051 112 D HN 0.744 nan 8.370 nan 0.000 0.452 113 A N -0.098 122.801 122.820 0.131 0.000 2.320 113 A HA 0.637 4.958 4.320 0.000 0.000 0.334 113 A C -0.973 176.604 177.584 -0.010 0.000 1.147 113 A CA -0.456 51.618 52.037 0.061 0.000 0.820 113 A CB 1.598 20.615 19.000 0.028 0.000 1.218 113 A HN 0.012 nan 8.150 nan 0.000 0.482 114 V N 2.650 122.529 119.914 -0.058 0.000 2.516 114 V HA 0.370 4.490 4.120 0.000 0.000 0.271 114 V C -0.277 175.761 176.094 -0.093 0.000 0.992 114 V CA -0.491 61.722 62.300 -0.146 0.000 0.857 114 V CB 0.566 32.226 31.823 -0.271 0.000 1.047 114 V HN 0.879 nan 8.190 nan 0.000 0.455 115 V N 1.031 120.902 119.914 -0.073 0.000 2.834 115 V HA 1.074 5.194 4.120 0.000 0.000 0.313 115 V C 0.236 176.293 176.094 -0.062 0.000 1.060 115 V CA -0.525 61.738 62.300 -0.061 0.000 0.989 115 V CB 1.637 33.434 31.823 -0.044 0.000 1.041 115 V HN 1.056 nan 8.190 nan 0.000 0.459 116 A N 1.539 124.318 122.820 -0.069 0.000 2.612 116 A HA 0.837 5.157 4.320 0.000 0.000 0.293 116 A C -0.271 177.254 177.584 -0.099 0.000 1.075 116 A CA -0.122 51.876 52.037 -0.065 0.000 0.680 116 A CB 1.444 20.407 19.000 -0.062 0.000 1.279 116 A HN 1.496 nan 8.150 nan 0.000 0.411 117 T N -0.801 113.702 114.554 -0.085 0.000 2.922 117 T HA 0.571 4.921 4.350 0.000 0.000 0.285 117 T C -2.238 172.330 174.700 -0.220 0.000 1.005 117 T CA -1.723 60.267 62.100 -0.184 0.000 1.061 117 T CB 1.219 70.087 68.868 0.000 0.000 1.007 117 T HN 0.203 nan 8.240 nan 0.000 0.502 118 P HA -0.039 nan 4.420 nan 0.000 0.226 118 P C 0.543 177.872 177.300 0.048 0.000 1.146 118 P CA 0.857 63.795 63.100 -0.270 0.000 0.773 118 P CB -0.182 31.217 31.700 -0.502 0.000 0.772 119 D N -1.741 118.804 120.400 0.241 0.000 2.339 119 D HA -0.035 4.605 4.640 0.000 0.000 0.217 119 D C 0.856 177.222 176.300 0.109 0.000 1.050 119 D CA 0.123 54.258 54.000 0.225 0.000 0.856 119 D CB -0.456 40.507 40.800 0.272 0.000 0.922 119 D HN 0.156 nan 8.370 nan 0.000 0.518 120 V N -3.135 116.817 119.914 0.063 0.000 3.070 120 V HA 0.332 4.452 4.120 0.000 0.000 0.355 120 V C 0.957 177.053 176.094 0.003 0.000 1.400 120 V CA -0.508 61.811 62.300 0.031 0.000 1.170 120 V CB 0.373 32.214 31.823 0.030 0.000 1.169 120 V HN -0.042 nan 8.190 nan 0.000 0.554 121 M N 1.006 120.603 119.600 -0.004 0.000 2.447 121 M HA 0.252 4.732 4.480 0.000 0.000 0.264 121 M C 2.181 178.475 176.300 -0.010 0.000 1.095 121 M CA 1.479 56.766 55.300 -0.021 0.000 1.125 121 M CB -1.218 31.360 32.600 -0.037 0.000 1.389 121 M HN 0.558 nan 8.290 nan 0.000 0.459 122 G N 0.787 109.589 108.800 0.003 0.000 2.586 122 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 122 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 122 G C 1.586 176.487 174.900 0.002 0.000 1.216 122 G CA 1.655 46.758 45.100 0.005 0.000 0.786 122 G HN 0.527 nan 8.290 nan 0.000 0.583 123 A N -0.557 122.264 122.820 0.002 0.000 1.970 123 A HA 0.268 4.588 4.320 0.000 0.000 0.216 123 A C 2.543 180.123 177.584 -0.005 0.000 1.170 123 A CA 1.522 53.560 52.037 0.001 0.000 0.645 123 A CB -0.317 18.685 19.000 0.004 0.000 0.816 123 A HN 0.306 nan 8.150 nan 0.000 0.447 124 V N -0.015 119.891 119.914 -0.012 0.000 2.490 124 V HA -0.159 3.961 4.120 0.000 0.000 0.250 124 V C 2.658 178.739 176.094 -0.022 0.000 1.061 124 V CA 1.834 64.120 62.300 -0.023 0.000 1.064 124 V CB -1.240 30.562 31.823 -0.035 0.000 0.670 124 V HN 0.586 nan 8.190 nan 0.000 0.461 125 G N -1.058 107.732 108.800 -0.017 0.000 2.396 125 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 125 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 125 G C 1.747 176.642 174.900 -0.007 0.000 1.166 125 G CA 1.057 46.148 45.100 -0.014 0.000 0.793 125 G HN 0.514 nan 8.290 nan 0.000 0.533 126 S N 0.169 115.866 115.700 -0.004 0.000 2.431 126 S HA 0.094 4.564 4.470 0.000 0.000 0.210 126 S C 1.772 176.373 174.600 0.001 0.000 1.013 126 S CA 0.209 58.409 58.200 -0.000 0.000 0.920 126 S CB -0.031 63.170 63.200 0.002 0.000 0.882 126 S HN 0.223 nan 8.310 nan 0.000 0.567 127 K N 1.169 121.570 120.400 0.002 0.000 2.643 127 K HA 0.171 4.492 4.320 0.000 0.000 0.193 127 K C -0.047 176.557 176.600 0.006 0.000 1.027 127 K CA 0.472 56.762 56.287 0.006 0.000 1.033 127 K CB -0.105 32.399 32.500 0.007 0.000 0.827 127 K HN 0.248 nan 8.250 nan 0.000 0.500 128 L N -1.051 120.173 121.223 0.001 0.000 3.449 128 L HA 0.136 4.476 4.340 0.000 0.000 0.347 128 L C 0.833 177.702 176.870 -0.001 0.000 1.333 128 L CA -0.217 54.622 54.840 -0.001 0.000 0.905 128 L CB 1.212 43.262 42.059 -0.016 0.000 1.348 128 L HN 0.154 nan 8.230 nan 0.000 0.611 129 G N -0.660 108.142 108.800 0.002 0.000 2.939 129 G HA2 -0.042 3.919 3.960 0.000 0.000 0.216 129 G HA3 -0.042 3.919 3.960 0.000 0.000 0.216 129 G C 1.125 176.029 174.900 0.007 0.000 1.125 129 G CA -0.121 44.980 45.100 0.002 0.000 0.766 129 G HN 0.046 nan 8.290 nan 0.000 0.541 130 R N 0.242 120.749 120.500 0.010 0.000 2.507 130 R HA 0.505 4.845 4.340 0.000 0.000 0.298 130 R C 1.147 177.457 176.300 0.017 0.000 0.999 130 R CA 0.037 56.144 56.100 0.012 0.000 1.082 130 R CB -0.380 29.926 30.300 0.010 0.000 1.246 130 R HN 0.372 nan 8.270 nan 0.000 0.553 131 I N -1.567 119.017 120.570 0.023 0.000 4.770 131 I HA 0.051 4.221 4.170 0.000 0.000 0.327 131 I C 0.602 176.751 176.117 0.054 0.000 1.271 131 I CA 0.234 61.557 61.300 0.039 0.000 1.320 131 I CB 0.648 38.680 38.000 0.054 0.000 1.319 131 I HN 0.003 nan 8.210 nan 0.000 0.462 132 L N 0.212 121.457 121.223 0.036 0.000 2.858 132 L HA 0.393 4.733 4.340 0.000 0.000 0.251 132 L C 1.939 178.821 176.870 0.020 0.000 1.149 132 L CA 0.235 55.098 54.840 0.037 0.000 0.955 132 L CB 0.461 42.526 42.059 0.011 0.000 1.289 132 L HN 0.140 nan 8.230 nan 0.000 0.542 133 G N 1.270 110.079 108.800 0.014 0.000 2.471 133 G HA2 -0.007 3.953 3.960 0.000 0.000 0.211 133 G HA3 -0.007 3.953 3.960 0.000 0.000 0.211 133 G C -0.902 174.003 174.900 0.009 0.000 1.194 133 G CA 0.471 45.577 45.100 0.009 0.000 0.816 133 G HN 0.200 nan 8.290 nan 0.000 0.545 134 P HA 0.124 nan 4.420 nan 0.000 0.237 134 P C 1.098 178.399 177.300 0.002 0.000 1.178 134 P CA 0.697 63.799 63.100 0.004 0.000 0.766 134 P CB 0.368 32.068 31.700 0.001 0.000 0.876 135 R N -2.307 118.196 120.500 0.005 0.000 2.476 135 R HA 0.378 4.718 4.340 0.000 0.000 0.276 135 R C 1.525 177.831 176.300 0.010 0.000 0.941 135 R CA 0.472 56.573 56.100 0.001 0.000 1.088 135 R CB -0.848 29.450 30.300 -0.003 0.000 1.216 135 R HN 0.059 nan 8.270 nan 0.000 0.533 136 G N 0.921 109.729 108.800 0.013 0.000 2.220 136 G HA2 -0.344 3.616 3.960 0.000 0.000 0.269 136 G HA3 -0.344 3.616 3.960 0.000 0.000 0.269 136 G C 0.931 175.839 174.900 0.014 0.000 0.977 136 G CA 0.691 45.798 45.100 0.012 0.000 0.634 136 G HN 0.333 nan 8.290 nan 0.000 0.539 137 L N 0.311 121.553 121.223 0.032 0.000 2.351 137 L HA 0.049 4.389 4.340 0.000 0.000 0.220 137 L C 1.809 178.683 176.870 0.006 0.000 1.127 137 L CA 0.300 55.169 54.840 0.047 0.000 0.786 137 L CB -0.261 41.877 42.059 0.133 0.000 0.914 137 L HN 0.398 nan 8.230 nan 0.000 0.443 138 L N 2.622 123.844 121.223 -0.002 0.000 2.615 138 L HA 0.079 4.420 4.340 0.000 0.000 0.271 138 L C -1.891 174.959 176.870 -0.033 0.000 1.183 138 L CA -1.094 53.733 54.840 -0.021 0.000 0.933 138 L CB 0.271 42.322 42.059 -0.014 0.000 1.199 138 L HN -0.126 nan 8.230 nan 0.000 0.487 139 P HA -0.013 nan 4.420 nan 0.000 0.256 139 P C -0.738 176.532 177.300 -0.050 0.000 1.173 139 P CA 0.527 63.594 63.100 -0.056 0.000 0.768 139 P CB 0.260 31.919 31.700 -0.069 0.000 0.758 140 N N 4.681 123.352 118.700 -0.048 0.000 2.258 140 N HA 0.277 5.017 4.740 0.000 0.000 0.299 140 N C -2.146 173.335 175.510 -0.049 0.000 1.047 140 N CA -2.438 50.587 53.050 -0.042 0.000 0.814 140 N CB 1.995 40.465 38.487 -0.029 0.000 1.413 140 N HN -0.032 nan 8.380 nan 0.000 0.478 141 P HA -0.054 nan 4.420 nan 0.000 0.218 141 P C 0.293 177.570 177.300 -0.039 0.000 1.148 141 P CA 1.475 64.545 63.100 -0.049 0.000 0.822 141 P CB 0.349 32.025 31.700 -0.041 0.000 0.784 142 K N -1.220 119.162 120.400 -0.030 0.000 2.437 142 K HA 0.304 4.624 4.320 0.000 0.000 0.198 142 K C 1.051 177.625 176.600 -0.043 0.000 1.024 142 K CA 0.163 56.436 56.287 -0.023 0.000 1.148 142 K CB 0.175 32.673 32.500 -0.004 0.000 0.860 142 K HN 0.052 nan 8.250 nan 0.000 0.515 143 A N -0.127 122.662 122.820 -0.052 0.000 2.508 143 A HA 0.322 4.642 4.320 0.000 0.000 0.250 143 A C 1.063 178.603 177.584 -0.073 0.000 1.208 143 A CA 0.310 52.306 52.037 -0.069 0.000 0.960 143 A CB 0.333 19.302 19.000 -0.052 0.000 1.099 143 A HN 0.274 nan 8.150 nan 0.000 0.542 144 G N -0.435 108.327 108.800 -0.064 0.000 2.198 144 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 144 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 144 G C 0.595 175.460 174.900 -0.057 0.000 1.025 144 G CA 1.061 46.126 45.100 -0.058 0.000 0.769 144 G HN 0.673 nan 8.290 nan 0.000 0.507 145 T N -1.297 113.220 114.554 -0.062 0.000 3.023 145 T HA 0.405 4.755 4.350 0.000 0.000 0.253 145 T C 0.515 175.166 174.700 -0.083 0.000 1.038 145 T CA 0.633 62.695 62.100 -0.064 0.000 0.962 145 T CB 1.257 70.091 68.868 -0.058 0.000 1.018 145 T HN 0.451 nan 8.240 nan 0.000 0.521 146 V N 1.814 121.668 119.914 -0.100 0.000 2.380 146 V HA 0.826 4.947 4.120 0.000 0.000 0.286 146 V C 0.208 176.185 176.094 -0.195 0.000 1.015 146 V CA -0.539 61.672 62.300 -0.149 0.000 0.834 146 V CB 1.042 32.785 31.823 -0.134 0.000 1.009 146 V HN 0.475 nan 8.190 nan 0.000 0.428 147 G N 2.290 110.926 108.800 -0.273 0.000 2.466 147 G HA2 0.463 4.424 3.960 0.000 0.000 0.291 147 G HA3 0.463 4.424 3.960 0.000 0.000 0.291 147 G C -0.633 174.025 174.900 -0.403 0.000 1.460 147 G CA -0.539 44.353 45.100 -0.346 0.000 0.791 147 G HN 0.261 nan 8.290 nan 0.000 0.505 148 F N 0.125 120.072 119.950 -0.004 0.000 2.512 148 F HA 0.110 4.637 4.527 0.000 0.000 0.296 148 F C 2.138 177.936 175.800 -0.003 0.000 1.110 148 F CA 0.720 58.718 58.000 -0.003 0.000 1.446 148 F CB 0.088 39.087 39.000 -0.002 0.000 1.092 148 F HN 0.564 nan 8.300 nan 0.000 0.554 149 N N 1.028 119.813 118.700 0.143 0.000 2.878 149 N HA -0.019 4.721 4.740 0.000 0.000 0.282 149 N C 1.354 176.891 175.510 0.044 0.000 1.284 149 N CA -0.049 53.053 53.050 0.086 0.000 1.053 149 N CB -0.224 38.300 38.487 0.061 0.000 1.382 149 N HN 0.100 nan 8.380 nan 0.000 0.529 150 I N 1.092 121.689 120.570 0.045 0.000 2.454 150 I HA -0.072 4.098 4.170 0.000 0.000 0.254 150 I C 2.127 178.255 176.117 0.018 0.000 1.156 150 I CA 0.612 61.923 61.300 0.019 0.000 1.433 150 I CB -0.733 37.282 38.000 0.023 0.000 1.082 150 I HN 0.501 nan 8.210 nan 0.000 0.432 151 G N -0.503 108.313 108.800 0.027 0.000 2.402 151 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 151 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 151 G C 1.583 176.491 174.900 0.014 0.000 1.162 151 G CA 0.623 45.734 45.100 0.019 0.000 0.777 151 G HN 0.458 nan 8.290 nan 0.000 0.539 152 E N 0.336 120.546 120.200 0.016 0.000 2.106 152 E HA -0.074 4.276 4.350 0.000 0.000 0.192 152 E C 2.509 179.113 176.600 0.007 0.000 0.984 152 E CA 0.591 56.998 56.400 0.012 0.000 0.806 152 E CB -0.130 29.579 29.700 0.015 0.000 0.750 152 E HN 0.516 nan 8.360 nan 0.000 0.458 153 I N 0.839 121.411 120.570 0.003 0.000 2.162 153 I HA -0.266 3.904 4.170 0.000 0.000 0.238 153 I C 2.625 178.739 176.117 -0.005 0.000 1.076 153 I CA 0.786 62.083 61.300 -0.005 0.000 1.353 153 I CB -0.310 37.681 38.000 -0.015 0.000 1.063 153 I HN 0.094 nan 8.210 nan 0.000 0.408 154 I N 0.504 121.071 120.570 -0.004 0.000 2.248 154 I HA -0.344 3.826 4.170 0.000 0.000 0.248 154 I C 2.798 178.914 176.117 -0.001 0.000 1.107 154 I CA 1.523 62.821 61.300 -0.004 0.000 1.373 154 I CB -0.487 37.511 38.000 -0.003 0.000 1.055 154 I HN 0.255 nan 8.210 nan 0.000 0.418 155 R N 0.359 120.860 120.500 0.002 0.000 2.066 155 R HA -0.197 4.144 4.340 0.000 0.000 0.232 155 R C 2.210 178.514 176.300 0.007 0.000 1.131 155 R CA 1.426 57.529 56.100 0.005 0.000 0.955 155 R CB -0.328 29.976 30.300 0.007 0.000 0.851 155 R HN 0.419 nan 8.270 nan 0.000 0.432 156 E N 0.792 120.995 120.200 0.006 0.000 2.268 156 E HA -0.158 4.192 4.350 0.000 0.000 0.195 156 E C 1.766 178.371 176.600 0.008 0.000 0.995 156 E CA 0.701 57.106 56.400 0.007 0.000 0.836 156 E CB 0.079 29.781 29.700 0.003 0.000 0.763 156 E HN 0.319 nan 8.360 nan 0.000 0.491 157 I N 0.941 121.513 120.570 0.005 0.000 2.141 157 I HA -0.243 3.927 4.170 0.000 0.000 0.236 157 I C 2.271 178.396 176.117 0.015 0.000 1.071 157 I CA 1.104 62.408 61.300 0.006 0.000 1.345 157 I CB -0.194 37.807 38.000 0.001 0.000 1.066 157 I HN -0.035 nan 8.210 nan 0.000 0.406 158 K N 1.361 121.769 120.400 0.013 0.000 2.360 158 K HA -0.079 4.241 4.320 0.000 0.000 0.201 158 K C 2.085 178.701 176.600 0.025 0.000 1.046 158 K CA 1.108 57.406 56.287 0.018 0.000 0.945 158 K CB -0.265 32.241 32.500 0.009 0.000 0.750 158 K HN 0.334 nan 8.250 nan 0.000 0.464 159 A N 1.388 124.222 122.820 0.023 0.000 1.902 159 A HA -0.037 4.283 4.320 0.000 0.000 0.217 159 A C 1.557 179.166 177.584 0.042 0.000 1.181 159 A CA 1.727 53.782 52.037 0.029 0.000 0.623 159 A CB -0.366 18.648 19.000 0.023 0.000 0.818 159 A HN 0.446 nan 8.150 nan 0.000 0.443 160 G N -1.777 107.048 108.800 0.042 0.000 2.325 160 G HA2 0.004 3.964 3.960 0.000 0.000 0.214 160 G HA3 0.004 3.964 3.960 0.000 0.000 0.214 160 G C -0.156 174.773 174.900 0.049 0.000 1.087 160 G CA 0.011 45.144 45.100 0.055 0.000 0.811 160 G HN 0.577 nan 8.290 nan 0.000 0.486 161 R N 0.707 121.227 120.500 0.034 0.000 2.349 161 R HA 0.755 5.095 4.340 0.000 0.000 0.299 161 R C 0.615 176.929 176.300 0.024 0.000 1.027 161 R CA -0.649 55.468 56.100 0.029 0.000 0.958 161 R CB 0.602 30.907 30.300 0.009 0.000 1.047 161 R HN 0.530 nan 8.270 nan 0.000 0.468 162 I N -0.497 120.098 120.570 0.042 0.000 2.693 162 I HA 0.505 4.675 4.170 0.000 0.000 0.303 162 I C -0.703 175.413 176.117 -0.002 0.000 1.025 162 I CA -0.913 60.412 61.300 0.042 0.000 1.086 162 I CB 2.045 40.099 38.000 0.089 0.000 1.268 162 I HN 0.589 nan 8.210 nan 0.000 0.440 163 E N 4.598 124.775 120.200 -0.038 0.000 2.133 163 E HA 0.401 4.751 4.350 0.000 0.000 0.274 163 E C -1.493 175.071 176.600 -0.060 0.000 0.930 163 E CA -0.780 55.521 56.400 -0.166 0.000 0.770 163 E CB 1.187 30.805 29.700 -0.136 0.000 1.104 163 E HN 0.522 nan 8.360 nan 0.000 0.403 164 F N 2.526 122.533 119.950 0.095 0.000 2.399 164 F HA 0.662 5.189 4.527 0.000 0.000 0.328 164 F C -0.057 175.773 175.800 0.050 0.000 1.084 164 F CA -1.188 56.886 58.000 0.122 0.000 1.053 164 F CB 0.893 40.003 39.000 0.183 0.000 1.209 164 F HN 0.355 nan 8.300 nan 0.000 0.502 165 R N 2.773 123.446 120.500 0.288 0.000 3.321 165 R HA 0.095 4.435 4.340 0.000 0.000 0.285 165 R C -1.330 175.045 176.300 0.124 0.000 1.149 165 R CA -0.653 55.554 56.100 0.178 0.000 1.191 165 R CB 0.589 30.944 30.300 0.092 0.000 1.276 165 R HN 1.061 nan 8.270 nan 0.000 0.429 166 N N 2.380 121.140 118.700 0.099 0.000 2.292 166 N HA -0.104 4.636 4.740 0.000 0.000 0.242 166 N C -0.829 174.718 175.510 0.061 0.000 1.243 166 N CA 0.687 53.763 53.050 0.044 0.000 0.851 166 N CB 0.593 39.102 38.487 0.037 0.000 1.093 166 N HN 0.541 nan 8.380 nan 0.000 0.450 167 D N -0.693 119.745 120.400 0.063 0.000 2.326 167 D HA 0.173 4.813 4.640 0.000 0.000 0.251 167 D C 1.013 177.350 176.300 0.061 0.000 1.023 167 D CA -0.892 53.157 54.000 0.083 0.000 0.966 167 D CB 0.893 41.770 40.800 0.128 0.000 1.156 167 D HN 0.636 nan 8.370 nan 0.000 0.494 168 K N -0.876 119.557 120.400 0.054 0.000 2.444 168 K HA -0.240 4.080 4.320 0.000 0.000 0.200 168 K C 1.128 177.751 176.600 0.040 0.000 1.045 168 K CA 1.787 58.099 56.287 0.043 0.000 0.934 168 K CB -0.814 31.708 32.500 0.036 0.000 0.756 168 K HN 0.575 nan 8.250 nan 0.000 0.477 169 T N -3.658 110.923 114.554 0.046 0.000 3.051 169 T HA 0.226 4.576 4.350 0.000 0.000 0.255 169 T C 1.384 176.102 174.700 0.030 0.000 1.085 169 T CA 0.431 62.555 62.100 0.039 0.000 1.109 169 T CB 0.239 69.136 68.868 0.047 0.000 0.921 169 T HN 0.477 nan 8.240 nan 0.000 0.488 170 G N 0.734 109.548 108.800 0.024 0.000 2.151 170 G HA2 0.248 4.208 3.960 0.000 0.000 0.156 170 G HA3 0.248 4.208 3.960 0.000 0.000 0.156 170 G C -0.010 174.872 174.900 -0.031 0.000 1.017 170 G CA -0.280 44.822 45.100 0.002 0.000 0.686 170 G HN 1.131 nan 8.290 nan 0.000 0.503 171 A N -0.394 122.401 122.820 -0.041 0.000 2.374 171 A HA 0.923 5.244 4.320 0.000 0.000 0.317 171 A C -0.420 176.961 177.584 -0.339 0.000 1.094 171 A CA -0.630 51.330 52.037 -0.129 0.000 0.765 171 A CB 1.760 20.752 19.000 -0.014 0.000 1.268 171 A HN 1.004 nan 8.150 nan 0.000 0.438 172 I N 1.205 121.482 120.570 -0.488 0.000 2.740 172 I HA 0.571 4.741 4.170 0.000 0.000 0.303 172 I C -1.032 174.598 176.117 -0.812 0.000 1.044 172 I CA -0.624 60.368 61.300 -0.513 0.000 1.064 172 I CB 1.850 39.756 38.000 -0.156 0.000 1.249 172 I HN 0.791 nan 8.210 nan 0.000 0.433 173 H N 4.361 123.388 119.070 -0.070 0.000 3.012 173 H HA 0.814 5.370 4.556 0.000 0.000 0.367 173 H C -1.394 173.767 175.328 -0.278 0.000 1.211 173 H CA -1.093 54.762 56.048 -0.321 0.000 1.139 173 H CB 2.003 31.597 29.762 -0.279 0.000 1.838 173 H HN 0.666 nan 8.280 nan 0.000 0.550 174 A N 2.385 124.998 122.820 -0.345 0.000 2.562 174 A HA 0.353 4.673 4.320 0.000 0.000 0.305 174 A C -3.157 174.194 177.584 -0.389 0.000 1.059 174 A CA -1.126 50.694 52.037 -0.363 0.000 0.835 174 A CB 1.440 20.116 19.000 -0.540 0.000 1.299 174 A HN 0.343 nan 8.150 nan 0.000 0.392 175 P HA 0.329 nan 4.420 nan 0.000 0.275 175 P C 0.567 177.739 177.300 -0.213 0.000 1.227 175 P CA 0.180 63.169 63.100 -0.185 0.000 0.781 175 P CB 1.466 33.101 31.700 -0.107 0.000 0.906 176 V N -0.693 119.084 119.914 -0.228 0.000 3.330 176 V HA 0.654 4.774 4.120 0.000 0.000 0.309 176 V C 0.354 176.242 176.094 -0.344 0.000 1.481 176 V CA 0.482 62.645 62.300 -0.229 0.000 1.068 176 V CB -0.026 31.669 31.823 -0.214 0.000 0.935 176 V HN 0.848 nan 8.190 nan 0.000 0.453 177 G N 0.444 108.995 108.800 -0.414 0.000 2.362 177 G HA2 0.331 4.291 3.960 0.000 0.000 0.288 177 G HA3 0.331 4.291 3.960 0.000 0.000 0.288 177 G C -1.708 172.865 174.900 -0.545 0.000 1.305 177 G CA -0.501 44.090 45.100 -0.848 0.000 0.910 177 G HN 0.289 nan 8.290 nan 0.000 0.518 178 K N -0.828 119.219 120.400 -0.589 0.000 2.349 178 K HA 0.811 5.132 4.320 0.000 0.000 0.243 178 K C 1.282 177.960 176.600 0.129 0.000 1.058 178 K CA -0.225 56.064 56.287 0.003 0.000 0.871 178 K CB 1.367 34.016 32.500 0.247 0.000 1.337 178 K HN 0.943 nan 8.250 nan 0.000 0.469 179 A N 0.917 123.794 122.820 0.096 0.000 1.877 179 A HA -0.209 4.111 4.320 0.000 0.000 0.216 179 A C 2.131 179.802 177.584 0.145 0.000 1.186 179 A CA 2.721 54.802 52.037 0.074 0.000 0.620 179 A CB -1.098 17.901 19.000 -0.001 0.000 0.822 179 A HN 0.806 nan 8.150 nan 0.000 0.443 180 S N -0.251 115.548 115.700 0.165 0.000 2.381 180 S HA -0.208 4.262 4.470 0.000 0.000 0.230 180 S C 0.675 175.330 174.600 0.091 0.000 1.052 180 S CA 0.875 59.133 58.200 0.097 0.000 1.068 180 S CB -1.191 62.041 63.200 0.053 0.000 0.918 180 S HN 0.283 nan 8.310 nan 0.000 0.448 181 F N 3.922 123.856 119.950 -0.027 0.000 2.623 181 F HA 0.201 4.728 4.527 0.000 0.000 0.381 181 F C -1.756 174.016 175.800 -0.047 0.000 1.081 181 F CA -1.419 56.556 58.000 -0.042 0.000 1.293 181 F CB -0.632 38.350 39.000 -0.030 0.000 1.006 181 F HN 0.112 nan 8.300 nan 0.000 0.578 182 P HA 0.090 nan 4.420 nan 0.000 0.274 182 P C -2.068 175.268 177.300 0.061 0.000 1.256 182 P CA -0.872 62.243 63.100 0.025 0.000 0.795 182 P CB 0.459 32.133 31.700 -0.043 0.000 1.038 183 P HA -0.156 nan 4.420 nan 0.000 0.217 183 P C 0.823 178.152 177.300 0.048 0.000 1.150 183 P CA 1.530 64.655 63.100 0.042 0.000 0.832 183 P CB -0.108 31.610 31.700 0.030 0.000 0.787 184 E N -0.535 119.685 120.200 0.033 0.000 2.208 184 E HA -0.134 4.216 4.350 0.000 0.000 0.193 184 E C 1.675 178.312 176.600 0.062 0.000 0.988 184 E CA 1.029 57.454 56.400 0.041 0.000 0.828 184 E CB -0.602 29.113 29.700 0.024 0.000 0.763 184 E HN 0.123 nan 8.360 nan 0.000 0.478 185 K N 0.913 121.322 120.400 0.015 0.000 1.980 185 K HA 0.075 4.396 4.320 0.000 0.000 0.208 185 K C 1.972 178.713 176.600 0.236 0.000 1.043 185 K CA 0.794 57.082 56.287 0.001 0.000 0.938 185 K CB -0.789 31.648 32.500 -0.105 0.000 0.724 185 K HN 0.031 nan 8.250 nan 0.000 0.438 186 L N 0.689 122.030 121.223 0.197 0.000 2.026 186 L HA -0.382 3.958 4.340 0.000 0.000 0.231 186 L C 2.324 179.253 176.870 0.099 0.000 1.095 186 L CA 1.845 56.742 54.840 0.095 0.000 0.810 186 L CB -1.019 41.063 42.059 0.037 0.000 0.909 186 L HN 0.288 nan 8.230 nan 0.000 0.444 187 A N 0.294 123.169 122.820 0.091 0.000 1.883 187 A HA -0.367 3.953 4.320 0.000 0.000 0.222 187 A C 1.936 179.581 177.584 0.102 0.000 1.339 187 A CA 2.663 54.750 52.037 0.082 0.000 0.692 187 A CB -1.178 17.867 19.000 0.076 0.000 0.845 187 A HN 0.596 nan 8.150 nan 0.000 0.467 188 D N -0.768 119.720 120.400 0.148 0.000 2.190 188 D HA -0.171 4.469 4.640 0.000 0.000 0.200 188 D C 1.695 178.062 176.300 0.111 0.000 0.992 188 D CA 1.704 55.786 54.000 0.135 0.000 0.854 188 D CB -0.417 40.508 40.800 0.209 0.000 0.936 188 D HN 0.518 nan 8.370 nan 0.000 0.462 189 N N 0.254 119.050 118.700 0.160 0.000 2.142 189 N HA -0.085 4.655 4.740 0.000 0.000 0.186 189 N C 1.739 177.307 175.510 0.097 0.000 1.023 189 N CA 0.518 53.639 53.050 0.119 0.000 0.852 189 N CB 0.003 38.559 38.487 0.115 0.000 0.998 189 N HN 0.085 nan 8.380 nan 0.000 0.424 190 I N 0.621 121.238 120.570 0.078 0.000 2.439 190 I HA -0.076 4.094 4.170 0.000 0.000 0.251 190 I C 1.918 178.088 176.117 0.087 0.000 1.139 190 I CA 0.845 62.195 61.300 0.083 0.000 1.438 190 I CB -0.882 37.145 38.000 0.045 0.000 1.085 190 I HN 0.181 nan 8.210 nan 0.000 0.427 191 R N 0.905 121.441 120.500 0.059 0.000 2.152 191 R HA -0.083 4.257 4.340 0.000 0.000 0.232 191 R C 2.175 178.488 176.300 0.022 0.000 1.117 191 R CA 1.427 57.544 56.100 0.028 0.000 0.981 191 R CB -0.248 30.066 30.300 0.023 0.000 0.870 191 R HN 0.366 nan 8.270 nan 0.000 0.451 192 A N 0.330 123.179 122.820 0.050 0.000 1.903 192 A HA -0.098 4.222 4.320 0.000 0.000 0.213 192 A C 1.882 179.488 177.584 0.035 0.000 1.185 192 A CA 0.393 52.452 52.037 0.036 0.000 0.628 192 A CB -0.540 18.491 19.000 0.051 0.000 0.830 192 A HN 0.278 nan 8.150 nan 0.000 0.446 193 F N 0.824 120.759 119.950 -0.026 0.000 2.250 193 F HA -0.187 4.340 4.527 0.000 0.000 0.301 193 F C 1.809 177.539 175.800 -0.117 0.000 1.077 193 F CA 1.233 59.204 58.000 -0.049 0.000 1.348 193 F CB 0.065 39.039 39.000 -0.044 0.000 1.040 193 F HN 0.133 nan 8.300 nan 0.000 0.509 194 I N 0.107 120.636 120.570 -0.067 0.000 2.233 194 I HA -0.201 3.969 4.170 0.000 0.000 0.243 194 I C 2.474 178.467 176.117 -0.207 0.000 1.093 194 I CA 1.186 62.398 61.300 -0.148 0.000 1.380 194 I CB -1.351 36.604 38.000 -0.075 0.000 1.067 194 I HN 0.138 nan 8.210 nan 0.000 0.413 195 R N 0.803 121.218 120.500 -0.142 0.000 2.094 195 R HA -0.201 4.139 4.340 0.000 0.000 0.239 195 R C 2.352 178.570 176.300 -0.137 0.000 1.137 195 R CA 1.846 57.883 56.100 -0.104 0.000 0.943 195 R CB -0.538 29.729 30.300 -0.055 0.000 0.850 195 R HN 0.378 nan 8.270 nan 0.000 0.433 196 A N 1.641 124.331 122.820 -0.217 0.000 1.869 196 A HA -0.214 4.106 4.320 0.000 0.000 0.218 196 A C 2.256 179.548 177.584 -0.487 0.000 1.203 196 A CA 1.468 53.342 52.037 -0.272 0.000 0.638 196 A CB -0.880 17.953 19.000 -0.279 0.000 0.831 196 A HN 0.203 nan 8.150 nan 0.000 0.450 197 L N -0.829 119.904 121.223 -0.817 0.000 1.951 197 L HA -0.289 4.052 4.340 0.000 0.000 0.222 197 L C 2.639 179.459 176.870 -0.083 0.000 1.078 197 L CA 2.315 56.771 54.840 -0.640 0.000 0.778 197 L CB -1.177 40.512 42.059 -0.617 0.000 0.893 197 L HN 0.544 nan 8.230 nan 0.000 0.436 198 E N -0.078 120.117 120.200 -0.009 0.000 2.253 198 E HA -0.290 4.060 4.350 0.000 0.000 0.202 198 E C 1.977 178.586 176.600 0.015 0.000 1.014 198 E CA 1.238 57.679 56.400 0.068 0.000 0.823 198 E CB -0.248 29.473 29.700 0.036 0.000 0.736 198 E HN 0.573 nan 8.360 nan 0.000 0.478 199 A N 0.547 123.402 122.820 0.059 0.000 2.119 199 A HA -0.118 4.202 4.320 0.000 0.000 0.217 199 A C 1.115 178.777 177.584 0.131 0.000 1.153 199 A CA 1.065 53.170 52.037 0.113 0.000 0.692 199 A CB -0.239 18.881 19.000 0.200 0.000 0.799 199 A HN 0.184 nan 8.150 nan 0.000 0.458 200 H N -0.944 118.080 119.070 -0.077 0.000 2.542 200 H HA 0.231 4.787 4.556 0.000 0.000 0.283 200 H C 0.299 175.523 175.328 -0.173 0.000 1.059 200 H CA -0.277 55.742 56.048 -0.048 0.000 1.162 200 H CB 0.017 29.815 29.762 0.061 0.000 1.539 200 H HN 0.344 nan 8.280 nan 0.000 0.543 201 K N 2.771 122.968 120.400 -0.338 0.000 2.402 201 K HA 0.019 4.339 4.320 0.000 0.000 0.279 201 K C -2.393 173.949 176.600 -0.430 0.000 1.082 201 K CA -1.289 54.464 56.287 -0.890 0.000 1.080 201 K CB 0.227 32.125 32.500 -1.003 0.000 0.899 201 K HN 0.065 nan 8.250 nan 0.000 0.469 202 P HA -0.059 nan 4.420 nan 0.000 0.267 202 P C 0.435 177.656 177.300 -0.130 0.000 1.200 202 P CA -0.219 62.804 63.100 -0.127 0.000 0.772 202 P CB 0.705 32.383 31.700 -0.037 0.000 0.855 203 E N 1.953 122.101 120.200 -0.087 0.000 2.033 203 E HA -0.130 4.220 4.350 0.000 0.000 0.199 203 E C 1.661 178.228 176.600 -0.055 0.000 1.011 203 E CA 1.868 58.225 56.400 -0.071 0.000 0.815 203 E CB -0.784 28.886 29.700 -0.050 0.000 0.755 203 E HN 0.638 nan 8.360 nan 0.000 0.451 204 G N 0.125 108.905 108.800 -0.034 0.000 3.474 204 G HA2 0.305 4.265 3.960 0.000 0.000 0.269 204 G HA3 0.305 4.265 3.960 0.000 0.000 0.269 204 G C -0.015 174.880 174.900 -0.008 0.000 1.339 204 G CA 0.299 45.388 45.100 -0.018 0.000 1.258 204 G HN 0.222 nan 8.290 nan 0.000 0.560 205 A N 1.553 124.355 122.820 -0.029 0.000 2.437 205 A HA 0.520 4.840 4.320 0.000 0.000 0.303 205 A C 0.711 178.307 177.584 0.020 0.000 1.324 205 A CA -0.534 51.502 52.037 -0.000 0.000 0.983 205 A CB -0.105 18.850 19.000 -0.076 0.000 1.142 205 A HN 0.546 nan 8.150 nan 0.000 0.541 206 K N 2.706 123.132 120.400 0.044 0.000 2.110 206 K HA 0.756 5.077 4.320 0.000 0.000 0.263 206 K C 0.333 176.973 176.600 0.067 0.000 0.975 206 K CA 0.021 56.333 56.287 0.041 0.000 0.895 206 K CB 1.292 33.808 32.500 0.028 0.000 1.060 206 K HN 1.669 nan 8.250 nan 0.000 0.448 207 G N 0.862 109.696 108.800 0.058 0.000 2.712 207 G HA2 -0.196 3.764 3.960 0.000 0.000 0.683 207 G HA3 -0.196 3.764 3.960 0.000 0.000 0.683 207 G C -0.658 174.301 174.900 0.098 0.000 1.320 207 G CA -0.633 44.506 45.100 0.065 0.000 0.847 207 G HN 0.704 nan 8.290 nan 0.000 0.553 208 T N 1.557 116.159 114.554 0.080 0.000 2.704 208 T HA 0.155 4.505 4.350 0.000 0.000 0.271 208 T C 1.229 176.019 174.700 0.149 0.000 1.000 208 T CA 1.018 63.175 62.100 0.094 0.000 1.216 208 T CB 0.323 69.222 68.868 0.051 0.000 0.961 208 T HN 0.779 nan 8.240 nan 0.000 0.515 209 F N 3.863 123.819 119.950 0.011 0.000 2.039 209 F HA 0.131 4.659 4.527 0.000 0.000 0.294 209 F C 1.116 176.922 175.800 0.009 0.000 1.130 209 F CA 0.980 58.984 58.000 0.007 0.000 1.189 209 F CB -0.163 38.838 39.000 0.003 0.000 0.983 209 F HN 0.433 nan 8.300 nan 0.000 0.471 210 L N 2.211 123.396 121.223 -0.063 0.000 2.404 210 L HA 0.186 4.526 4.340 0.000 0.000 0.277 210 L C 1.609 178.451 176.870 -0.048 0.000 1.184 210 L CA -0.046 54.706 54.840 -0.147 0.000 1.013 210 L CB 0.260 42.305 42.059 -0.023 0.000 1.318 210 L HN 0.192 nan 8.230 nan 0.000 0.435 211 R N 1.363 121.822 120.500 -0.068 0.000 2.062 211 R HA -0.054 4.286 4.340 0.000 0.000 0.231 211 R C 0.663 176.967 176.300 0.007 0.000 1.136 211 R CA 1.207 57.299 56.100 -0.014 0.000 0.948 211 R CB 0.307 30.602 30.300 -0.009 0.000 0.845 211 R HN 0.599 nan 8.270 nan 0.000 0.430 212 S N -0.307 115.404 115.700 0.017 0.000 2.668 212 S HA 0.408 4.878 4.470 0.000 0.000 0.277 212 S C -1.132 173.524 174.600 0.093 0.000 1.170 212 S CA -0.896 57.336 58.200 0.053 0.000 0.994 212 S CB 2.008 65.285 63.200 0.128 0.000 1.051 212 S HN -0.073 nan 8.310 nan 0.000 0.484 213 V N 5.122 125.048 119.914 0.020 0.000 2.540 213 V HA 0.626 4.746 4.120 0.000 0.000 0.302 213 V C -1.397 174.705 176.094 0.013 0.000 1.035 213 V CA -0.554 61.791 62.300 0.077 0.000 0.873 213 V CB 1.148 32.991 31.823 0.033 0.000 0.992 213 V HN 0.907 nan 8.190 nan 0.000 0.428 214 Y N 2.323 122.659 120.300 0.060 0.000 2.570 214 Y HA 0.788 5.338 4.550 0.000 0.000 0.345 214 Y C -0.117 175.818 175.900 0.059 0.000 1.014 214 Y CA -1.079 57.051 58.100 0.049 0.000 1.063 214 Y CB 2.351 40.835 38.460 0.040 0.000 1.272 214 Y HN 0.370 nan 8.280 nan 0.000 0.477 215 V N 1.235 121.260 119.914 0.186 0.000 2.656 215 V HA 0.763 4.884 4.120 0.000 0.000 0.307 215 V C -0.263 175.877 176.094 0.077 0.000 1.051 215 V CA -0.572 61.789 62.300 0.102 0.000 0.893 215 V CB 1.646 33.481 31.823 0.019 0.000 0.999 215 V HN 0.903 nan 8.190 nan 0.000 0.426 216 T N 1.769 116.363 114.554 0.067 0.000 2.681 216 T HA 0.714 5.064 4.350 0.000 0.000 0.296 216 T C -0.276 174.427 174.700 0.006 0.000 1.157 216 T CA 0.329 62.441 62.100 0.021 0.000 1.025 216 T CB 2.167 71.034 68.868 -0.002 0.000 1.441 216 T HN 1.025 nan 8.240 nan 0.000 0.504 217 T N -1.212 113.334 114.554 -0.012 0.000 2.919 217 T HA 0.461 4.812 4.350 0.000 0.000 0.282 217 T C 1.394 176.089 174.700 -0.009 0.000 1.020 217 T CA 0.212 62.299 62.100 -0.022 0.000 0.994 217 T CB 0.619 69.460 68.868 -0.046 0.000 1.180 217 T HN 0.576 nan 8.240 nan 0.000 0.566 218 T N 1.507 116.064 114.554 0.005 0.000 2.544 218 T HA -0.131 4.219 4.350 0.000 0.000 0.264 218 T C 1.914 176.619 174.700 0.008 0.000 1.096 218 T CA 1.740 63.867 62.100 0.044 0.000 1.181 218 T CB -0.364 68.597 68.868 0.154 0.000 0.864 218 T HN 0.518 nan 8.240 nan 0.000 0.415 219 M N 0.633 120.230 119.600 -0.004 0.000 2.435 219 M HA 0.237 4.717 4.480 0.000 0.000 0.265 219 M C 1.630 177.896 176.300 -0.056 0.000 1.104 219 M CA 0.275 55.550 55.300 -0.042 0.000 1.140 219 M CB -1.348 31.238 32.600 -0.024 0.000 1.372 219 M HN 0.247 nan 8.290 nan 0.000 0.456 220 G N 1.915 110.706 108.800 -0.015 0.000 2.616 220 G HA2 0.393 4.353 3.960 0.000 0.000 0.268 220 G HA3 0.393 4.353 3.960 0.000 0.000 0.268 220 G C -2.438 172.522 174.900 0.099 0.000 1.213 220 G CA -0.814 44.322 45.100 0.060 0.000 0.926 220 G HN 0.112 nan 8.290 nan 0.000 0.523 221 P HA 0.199 nan 4.420 nan 0.000 0.274 221 P C -0.054 177.270 177.300 0.040 0.000 1.256 221 P CA -0.223 62.975 63.100 0.164 0.000 0.795 221 P CB 1.340 33.080 31.700 0.066 0.000 1.038 222 S N -0.355 115.364 115.700 0.032 0.000 2.654 222 S HA 0.472 4.942 4.470 0.000 0.000 0.283 222 S C -0.472 174.193 174.600 0.109 0.000 1.180 222 S CA -0.660 57.573 58.200 0.054 0.000 1.021 222 S CB 0.867 64.078 63.200 0.018 0.000 1.018 222 S HN 0.229 nan 8.310 nan 0.000 0.532 223 V N 2.996 122.975 119.914 0.107 0.000 2.376 223 V HA 0.457 4.577 4.120 0.000 0.000 0.287 223 V C 0.322 176.401 176.094 -0.025 0.000 1.015 223 V CA -0.757 61.515 62.300 -0.046 0.000 0.834 223 V CB 1.314 32.984 31.823 -0.254 0.000 1.001 223 V HN 0.955 nan 8.190 nan 0.000 0.428 224 R N 4.348 124.779 120.500 -0.115 0.000 2.491 224 R HA 0.478 4.818 4.340 0.000 0.000 0.283 224 R C -0.823 175.394 176.300 -0.138 0.000 1.072 224 R CA -0.142 55.697 56.100 -0.436 0.000 1.048 224 R CB 0.671 30.672 30.300 -0.499 0.000 0.983 224 R HN 0.704 nan 8.270 nan 0.000 0.450 225 I N 0.422 120.912 120.570 -0.132 0.000 2.828 225 I HA 0.377 4.547 4.170 0.000 0.000 0.302 225 I C -0.794 175.316 176.117 -0.011 0.000 1.101 225 I CA -1.224 60.070 61.300 -0.009 0.000 1.031 225 I CB 1.833 39.836 38.000 0.004 0.000 1.231 225 I HN 0.413 nan 8.210 nan 0.000 0.427 226 N N 5.430 124.149 118.700 0.031 0.000 2.406 226 N HA 0.420 5.160 4.740 0.000 0.000 0.251 226 N C -1.783 173.760 175.510 0.055 0.000 1.069 226 N CA -2.001 51.075 53.050 0.044 0.000 0.947 226 N CB 0.945 39.466 38.487 0.057 0.000 1.111 226 N HN 0.525 nan 8.380 nan 0.000 0.497 227 P HA -0.142 nan 4.420 nan 0.000 0.247 227 P C -0.696 176.509 177.300 -0.158 0.000 1.215 227 P CA 1.112 64.211 63.100 -0.002 0.000 0.752 227 P CB -0.152 31.570 31.700 0.037 0.000 0.927 228 H N -0.851 118.227 119.070 0.013 0.000 2.716 228 H HA 0.299 4.855 4.556 0.000 0.000 0.230 228 H C 0.227 175.564 175.328 0.015 0.000 1.401 228 H CA -0.082 55.974 56.048 0.014 0.000 1.168 228 H CB 0.440 30.208 29.762 0.011 0.000 1.935 228 H HN 0.110 nan 8.280 nan 0.000 0.538 229 S N 0.000 115.728 115.700 0.047 0.000 2.498 229 S HA 0.000 4.470 4.470 0.000 0.000 0.327 229 S CA 0.000 58.228 58.200 0.047 0.000 1.107 229 S CB 0.000 63.233 63.200 0.054 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517