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 1gnh_1_B DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.001 176.000 0.002 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 T N 0.192 114.756 114.554 0.017 0.000 2.829 2 T HA 0.356 4.706 4.350 0.001 0.000 0.280 2 T C -0.919 173.733 174.700 -0.081 0.000 0.999 2 T CA -0.650 61.449 62.100 -0.001 0.000 0.983 2 T CB 1.375 70.301 68.868 0.097 0.000 0.968 2 T HN 0.132 nan 8.240 nan 0.000 0.446 3 D N 3.270 123.615 120.400 -0.093 0.000 2.402 3 D HA 0.125 4.766 4.640 0.001 0.000 0.235 3 D C 0.663 176.833 176.300 -0.217 0.000 1.226 3 D CA -0.442 53.481 54.000 -0.129 0.000 0.918 3 D CB 0.539 41.295 40.800 -0.073 0.000 1.043 3 D HN 0.261 nan 8.370 nan 0.000 0.506 4 M N 1.427 120.761 119.600 -0.443 0.000 2.633 4 M HA 0.027 4.507 4.480 0.001 0.000 0.226 4 M C 0.465 176.590 176.300 -0.292 0.000 1.137 4 M CA 0.079 54.969 55.300 -0.683 0.000 1.020 4 M CB -1.098 30.452 32.600 -1.749 0.000 1.675 4 M HN 0.089 nan 8.290 nan 0.000 0.500 5 S N 1.541 117.193 115.700 -0.080 0.000 2.546 5 S HA 0.076 4.546 4.470 0.001 0.000 0.290 5 S C 1.073 175.721 174.600 0.079 0.000 1.290 5 S CA 0.024 58.287 58.200 0.104 0.000 1.069 5 S CB 0.384 63.613 63.200 0.048 0.000 0.846 5 S HN 0.370 nan 8.310 nan 0.000 0.495 6 R N 0.108 120.684 120.500 0.126 0.000 3.989 6 R HA -0.137 4.203 4.340 0.001 0.000 0.377 6 R C -0.584 175.702 176.300 -0.022 0.000 1.158 6 R CA 1.173 57.288 56.100 0.025 0.000 1.035 6 R CB -1.961 28.329 30.300 -0.017 0.000 1.557 6 R HN 0.641 nan 8.270 nan 0.000 0.551 7 K N -0.355 120.083 120.400 0.063 0.000 2.295 7 K HA 0.838 5.158 4.320 0.001 0.000 0.239 7 K C -0.541 176.110 176.600 0.085 0.000 0.991 7 K CA -0.122 56.157 56.287 -0.013 0.000 0.845 7 K CB 2.246 34.684 32.500 -0.103 0.000 1.197 7 K HN 0.157 nan 8.250 nan 0.000 0.441 8 A N 1.178 123.971 122.820 -0.044 0.000 2.549 8 A HA 0.658 4.979 4.320 0.001 0.000 0.297 8 A C -1.672 175.900 177.584 -0.019 0.000 1.061 8 A CA -0.722 51.340 52.037 0.042 0.000 0.690 8 A CB 0.580 19.538 19.000 -0.070 0.000 1.287 8 A HN 0.478 nan 8.150 nan 0.000 0.402 9 F N 0.772 120.835 119.950 0.188 0.000 2.396 9 F HA 0.511 5.039 4.527 0.001 0.000 0.343 9 F C 0.575 176.300 175.800 -0.125 0.000 1.104 9 F CA -0.352 57.625 58.000 -0.039 0.000 1.161 9 F CB 1.903 40.861 39.000 -0.070 0.000 1.146 9 F HN 0.372 nan 8.300 nan 0.000 0.522 10 V N 5.472 125.357 119.914 -0.048 0.000 2.483 10 V HA 0.518 4.638 4.120 0.001 0.000 0.297 10 V C -1.376 174.620 176.094 -0.163 0.000 1.027 10 V CA -0.732 61.550 62.300 -0.031 0.000 0.855 10 V CB 0.832 32.703 31.823 0.080 0.000 0.995 10 V HN 0.518 nan 8.190 nan 0.000 0.424 11 F N 8.051 128.106 119.950 0.175 0.000 2.309 11 F HA 0.502 5.030 4.527 0.001 0.000 0.366 11 F C -1.548 174.318 175.800 0.109 0.000 1.104 11 F CA -2.187 55.885 58.000 0.121 0.000 1.179 11 F CB 1.242 40.281 39.000 0.065 0.000 1.437 11 F HN 0.399 nan 8.300 nan 0.000 0.528 12 P HA -0.126 nan 4.420 nan 0.000 0.218 12 P C -0.465 176.916 177.300 0.135 0.000 1.149 12 P CA 1.359 64.562 63.100 0.172 0.000 0.817 12 P CB 0.185 31.995 31.700 0.184 0.000 0.785 13 K N -1.126 119.367 120.400 0.155 0.000 2.482 13 K HA 0.384 4.705 4.320 0.001 0.000 0.257 13 K C -0.743 175.918 176.600 0.100 0.000 0.969 13 K CA -1.035 55.317 56.287 0.108 0.000 0.842 13 K CB 1.611 34.168 32.500 0.094 0.000 1.359 13 K HN -0.267 nan 8.250 nan 0.000 0.441 14 E N 1.738 121.980 120.200 0.070 0.000 2.498 14 E HA 0.010 4.361 4.350 0.001 0.000 0.252 14 E C -0.811 175.827 176.600 0.063 0.000 1.025 14 E CA 0.125 56.558 56.400 0.056 0.000 0.938 14 E CB 0.454 30.183 29.700 0.049 0.000 0.947 14 E HN 0.634 nan 8.360 nan 0.000 0.478 15 S N 2.787 118.522 115.700 0.058 0.000 2.704 15 S HA 0.322 4.793 4.470 0.001 0.000 0.296 15 S C -0.057 174.584 174.600 0.069 0.000 1.138 15 S CA -0.876 57.365 58.200 0.068 0.000 0.875 15 S CB 1.747 64.996 63.200 0.083 0.000 1.151 15 S HN 0.529 nan 8.310 nan 0.000 0.500 16 D N -0.644 119.814 120.400 0.096 0.000 2.479 16 D HA 0.154 4.794 4.640 0.001 0.000 0.221 16 D C 1.508 177.933 176.300 0.210 0.000 1.104 16 D CA 1.103 55.184 54.000 0.135 0.000 0.849 16 D CB 0.506 41.375 40.800 0.114 0.000 1.072 16 D HN 0.699 nan 8.370 nan 0.000 0.502 17 T N -3.025 111.636 114.554 0.177 0.000 2.971 17 T HA 0.266 4.617 4.350 0.001 0.000 0.252 17 T C 0.779 175.603 174.700 0.205 0.000 1.022 17 T CA -0.268 61.969 62.100 0.228 0.000 0.980 17 T CB 0.163 69.117 68.868 0.143 0.000 1.044 17 T HN -0.184 nan 8.240 nan 0.000 0.501 18 S N 2.401 118.176 115.700 0.125 0.000 2.523 18 S HA 0.627 5.098 4.470 0.001 0.000 0.275 18 S C -0.854 173.825 174.600 0.130 0.000 1.281 18 S CA -0.739 57.522 58.200 0.101 0.000 1.050 18 S CB -0.015 63.298 63.200 0.189 0.000 0.937 18 S HN 0.710 nan 8.310 nan 0.000 0.492 19 Y N -1.036 119.280 120.300 0.027 0.000 2.732 19 Y HA 0.642 5.192 4.550 0.001 0.000 0.342 19 Y C -1.995 173.914 175.900 0.016 0.000 1.203 19 Y CA -1.422 56.644 58.100 -0.056 0.000 1.092 19 Y CB 0.513 38.746 38.460 -0.377 0.000 1.345 19 Y HN 0.280 nan 8.280 nan 0.000 0.458 20 V N 2.082 122.093 119.914 0.163 0.000 2.531 20 V HA 0.577 4.698 4.120 0.001 0.000 0.301 20 V C -0.528 175.651 176.094 0.142 0.000 1.034 20 V CA -0.572 61.709 62.300 -0.032 0.000 0.865 20 V CB 1.608 33.184 31.823 -0.412 0.000 0.995 20 V HN 0.850 nan 8.190 nan 0.000 0.424 21 S N 4.859 120.661 115.700 0.170 0.000 2.480 21 S HA 0.708 5.179 4.470 0.001 0.000 0.286 21 S C -0.817 173.878 174.600 0.159 0.000 1.180 21 S CA -0.453 57.849 58.200 0.170 0.000 1.075 21 S CB 0.593 63.907 63.200 0.191 0.000 0.996 21 S HN 0.453 nan 8.310 nan 0.000 0.487 22 L N 5.498 126.805 121.223 0.139 0.000 2.296 22 L HA 0.558 4.898 4.340 0.001 0.000 0.286 22 L C -0.170 176.776 176.870 0.127 0.000 1.023 22 L CA -0.206 54.750 54.840 0.193 0.000 0.812 22 L CB 1.512 43.723 42.059 0.253 0.000 1.223 22 L HN 0.532 nan 8.230 nan 0.000 0.421 23 K N 3.460 123.942 120.400 0.136 0.000 2.281 23 K HA 0.695 5.016 4.320 0.001 0.000 0.272 23 K C -0.615 176.053 176.600 0.113 0.000 1.048 23 K CA -0.261 56.084 56.287 0.096 0.000 0.898 23 K CB 1.626 34.170 32.500 0.074 0.000 1.128 23 K HN 0.600 nan 8.250 nan 0.000 0.460 24 A N 4.680 127.566 122.820 0.110 0.000 2.288 24 A HA 0.498 4.818 4.320 0.001 0.000 0.320 24 A C -2.008 175.642 177.584 0.111 0.000 1.217 24 A CA -1.322 50.794 52.037 0.130 0.000 0.840 24 A CB 0.462 19.569 19.000 0.177 0.000 1.179 24 A HN 0.429 nan 8.150 nan 0.000 0.504 25 P HA 0.252 nan 4.420 nan 0.000 0.219 25 P C -0.928 176.434 177.300 0.103 0.000 1.832 25 P CA -0.174 62.980 63.100 0.091 0.000 1.014 25 P CB -0.049 31.698 31.700 0.078 0.000 1.939 26 L N 2.518 123.812 121.223 0.118 0.000 2.326 26 L HA 0.272 4.612 4.340 0.001 0.000 0.278 26 L C 1.595 178.532 176.870 0.112 0.000 1.092 26 L CA 0.642 55.561 54.840 0.133 0.000 0.810 26 L CB 1.233 43.396 42.059 0.174 0.000 1.153 26 L HN 0.229 nan 8.230 nan 0.000 0.439 27 T N -0.358 114.261 114.554 0.109 0.000 3.098 27 T HA 0.277 4.627 4.350 0.001 0.000 0.246 27 T C 0.697 175.453 174.700 0.094 0.000 0.983 27 T CA -0.302 61.852 62.100 0.090 0.000 1.094 27 T CB 0.199 69.114 68.868 0.078 0.000 1.035 27 T HN 0.194 nan 8.240 nan 0.000 0.456 28 K N 3.310 123.775 120.400 0.107 0.000 2.143 28 K HA 0.458 4.778 4.320 0.001 0.000 0.272 28 K C -2.606 174.074 176.600 0.134 0.000 1.001 28 K CA -2.383 53.969 56.287 0.109 0.000 0.915 28 K CB 1.115 33.681 32.500 0.111 0.000 1.047 28 K HN 0.295 nan 8.250 nan 0.000 0.458 29 P HA 0.124 nan 4.420 nan 0.000 0.275 29 P C -0.471 176.940 177.300 0.186 0.000 1.228 29 P CA -0.618 62.571 63.100 0.148 0.000 0.786 29 P CB 0.579 32.345 31.700 0.109 0.000 0.927 30 L N 3.769 125.132 121.223 0.233 0.000 2.367 30 L HA 0.156 4.496 4.340 0.001 0.000 0.275 30 L C 1.563 178.679 176.870 0.411 0.000 1.129 30 L CA 0.649 55.679 54.840 0.316 0.000 0.839 30 L CB -0.166 42.096 42.059 0.338 0.000 1.133 30 L HN 0.388 nan 8.230 nan 0.000 0.453 31 K N 1.968 122.574 120.400 0.343 0.000 2.358 31 K HA 0.530 4.851 4.320 0.001 0.000 0.200 31 K C -0.052 176.592 176.600 0.074 0.000 1.030 31 K CA 0.149 56.579 56.287 0.240 0.000 1.097 31 K CB 1.161 33.734 32.500 0.121 0.000 0.862 31 K HN 0.697 nan 8.250 nan 0.000 0.534 32 A N 0.698 123.690 122.820 0.287 0.000 2.549 32 A HA 0.647 4.968 4.320 0.001 0.000 0.291 32 A C -1.682 176.181 177.584 0.466 0.000 1.034 32 A CA -0.932 51.205 52.037 0.167 0.000 0.655 32 A CB 0.658 19.661 19.000 0.004 0.000 1.299 32 A HN 0.128 nan 8.150 nan 0.000 0.427 33 F N -2.337 117.763 119.950 0.250 0.000 2.799 33 F HA 0.794 5.322 4.527 0.001 0.000 0.316 33 F C -0.897 174.969 175.800 0.110 0.000 1.155 33 F CA -0.475 57.639 58.000 0.191 0.000 0.916 33 F CB 1.080 40.213 39.000 0.221 0.000 1.294 33 F HN 0.616 nan 8.300 nan 0.000 0.447 34 T N 2.057 116.763 114.554 0.253 0.000 2.991 34 T HA 0.612 4.962 4.350 0.001 0.000 0.303 34 T C -1.705 173.172 174.700 0.294 0.000 1.015 34 T CA -0.714 61.428 62.100 0.070 0.000 1.007 34 T CB 1.574 70.295 68.868 -0.246 0.000 1.034 34 T HN 1.272 nan 8.240 nan 0.000 0.446 35 V N 2.760 122.761 119.914 0.145 0.000 2.577 35 V HA 0.773 4.893 4.120 0.001 0.000 0.303 35 V C -0.979 175.031 176.094 -0.141 0.000 1.042 35 V CA -0.418 61.889 62.300 0.013 0.000 0.872 35 V CB 0.650 32.336 31.823 -0.230 0.000 0.998 35 V HN 1.094 nan 8.190 nan 0.000 0.423 36 c N 6.845 125.394 118.600 -0.084 0.000 2.561 36 c HA 0.992 5.563 4.570 0.001 0.000 0.319 36 c C -0.374 173.557 174.090 -0.265 0.000 1.198 36 c CA -0.688 55.495 56.329 -0.243 0.000 1.665 36 c CB 0.770 43.213 42.510 -0.113 0.000 2.258 36 c HN 1.207 nan 8.230 nan 0.000 0.493 37 L N -0.041 120.939 121.223 -0.405 0.000 2.838 37 L HA 0.636 4.977 4.340 0.001 0.000 0.266 37 L C -1.180 175.497 176.870 -0.321 0.000 1.040 37 L CA -0.533 54.147 54.840 -0.268 0.000 0.906 37 L CB 1.208 43.179 42.059 -0.147 0.000 1.501 37 L HN 0.710 nan 8.230 nan 0.000 0.407 38 H N 0.277 119.167 119.070 -0.300 0.000 2.529 38 H HA 0.825 5.382 4.556 0.001 0.000 0.348 38 H C -1.446 173.596 175.328 -0.476 0.000 1.079 38 H CA -0.233 55.466 56.048 -0.581 0.000 1.198 38 H CB 1.662 30.732 29.762 -1.153 0.000 1.521 38 H HN 0.689 nan 8.280 nan 0.000 0.514 39 F N 2.227 121.982 119.950 -0.326 0.000 2.643 39 F HA 0.546 5.074 4.527 0.001 0.000 0.314 39 F C -2.267 173.582 175.800 0.081 0.000 1.096 39 F CA -1.197 56.758 58.000 -0.075 0.000 0.953 39 F CB 1.475 40.509 39.000 0.056 0.000 1.345 39 F HN 0.413 nan 8.300 nan 0.000 0.468 40 Y N 1.599 121.993 120.300 0.156 0.000 2.287 40 Y HA 0.586 5.137 4.550 0.001 0.000 0.325 40 Y C -1.269 174.715 175.900 0.139 0.000 1.139 40 Y CA -0.994 57.152 58.100 0.076 0.000 1.167 40 Y CB 1.212 39.843 38.460 0.284 0.000 1.158 40 Y HN 1.098 nan 8.280 nan 0.000 0.434 41 T N 3.168 117.759 114.554 0.061 0.000 2.841 41 T HA 0.380 4.730 4.350 0.001 0.000 0.296 41 T C -0.230 174.367 174.700 -0.172 0.000 1.166 41 T CA -0.361 61.638 62.100 -0.169 0.000 1.007 41 T CB 1.967 70.665 68.868 -0.285 0.000 1.253 41 T HN 0.735 nan 8.240 nan 0.000 0.511 42 E N 0.837 120.929 120.200 -0.179 0.000 2.526 42 E HA 0.195 4.545 4.350 0.001 0.000 0.208 42 E C 1.139 177.710 176.600 -0.049 0.000 0.997 42 E CA -0.027 56.314 56.400 -0.097 0.000 0.961 42 E CB 0.232 29.877 29.700 -0.092 0.000 1.030 42 E HN 0.365 nan 8.360 nan 0.000 0.483 43 L N 0.498 121.672 121.223 -0.081 0.000 2.141 43 L HA -0.089 4.252 4.340 0.001 0.000 0.209 43 L C 2.052 179.040 176.870 0.197 0.000 1.094 43 L CA 1.334 56.203 54.840 0.049 0.000 0.763 43 L CB -0.849 41.234 42.059 0.041 0.000 0.908 43 L HN 0.061 nan 8.230 nan 0.000 0.437 44 S N -0.389 115.406 115.700 0.159 0.000 2.441 44 S HA -0.296 4.175 4.470 0.001 0.000 0.249 44 S C 1.962 176.743 174.600 0.302 0.000 1.097 44 S CA 1.909 60.136 58.200 0.045 0.000 1.080 44 S CB -0.526 62.436 63.200 -0.396 0.000 0.914 44 S HN 0.539 nan 8.310 nan 0.000 0.464 45 S N -0.002 115.805 115.700 0.178 0.000 2.528 45 S HA 0.035 4.506 4.470 0.001 0.000 0.219 45 S C 1.981 176.673 174.600 0.153 0.000 0.985 45 S CA 0.971 59.270 58.200 0.165 0.000 0.914 45 S CB 0.038 63.299 63.200 0.102 0.000 0.776 45 S HN 0.880 nan 8.310 nan 0.000 0.526 46 T N 0.300 114.951 114.554 0.163 0.000 3.125 46 T HA 0.267 4.618 4.350 0.001 0.000 0.252 46 T C 0.547 175.334 174.700 0.146 0.000 0.981 46 T CA -0.477 61.702 62.100 0.130 0.000 1.069 46 T CB 0.189 69.115 68.868 0.098 0.000 1.091 46 T HN 0.458 nan 8.240 nan 0.000 0.460 47 R N 0.148 120.765 120.500 0.194 0.000 2.885 47 R HA 0.778 5.118 4.340 0.001 0.000 0.260 47 R C 0.008 176.450 176.300 0.236 0.000 1.107 47 R CA -0.933 55.279 56.100 0.186 0.000 0.978 47 R CB 0.791 31.185 30.300 0.156 0.000 1.227 47 R HN 0.179 nan 8.270 nan 0.000 0.473 48 G N -0.273 108.616 108.800 0.148 0.000 2.502 48 G HA2 0.566 4.526 3.960 0.001 0.000 0.305 48 G HA3 0.566 4.526 3.960 0.001 0.000 0.305 48 G C -1.376 173.424 174.900 -0.167 0.000 1.190 48 G CA -0.628 44.442 45.100 -0.050 0.000 0.933 48 G HN 0.649 nan 8.290 nan 0.000 0.503 49 Y N -2.105 117.749 120.300 -0.743 0.000 2.641 49 Y HA 0.692 5.242 4.550 0.001 0.000 0.333 49 Y C -0.387 174.943 175.900 -0.949 0.000 1.174 49 Y CA -1.631 56.117 58.100 -0.587 0.000 1.057 49 Y CB 1.070 39.375 38.460 -0.257 0.000 1.322 49 Y HN 0.585 nan 8.280 nan 0.000 0.457 50 S N 1.495 117.132 115.700 -0.103 0.000 2.475 50 S HA 0.537 5.007 4.470 0.001 0.000 0.281 50 S C 0.262 174.910 174.600 0.080 0.000 1.198 50 S CA -0.540 57.713 58.200 0.089 0.000 1.063 50 S CB 0.112 63.437 63.200 0.208 0.000 0.972 50 S HN 0.725 nan 8.310 nan 0.000 0.486 51 I N 3.261 123.900 120.570 0.116 0.000 2.685 51 I HA 0.302 4.473 4.170 0.001 0.000 0.251 51 I C -0.054 176.202 176.117 0.233 0.000 1.102 51 I CA 0.347 61.695 61.300 0.081 0.000 1.442 51 I CB 0.181 38.166 38.000 -0.025 0.000 1.194 51 I HN 0.560 nan 8.210 nan 0.000 0.448 52 F N 0.634 120.646 119.950 0.104 0.000 2.562 52 F HA 0.486 5.014 4.527 0.001 0.000 0.319 52 F C -0.428 175.451 175.800 0.132 0.000 1.154 52 F CA -0.717 57.357 58.000 0.123 0.000 0.931 52 F CB 1.764 40.856 39.000 0.152 0.000 1.198 52 F HN -0.361 nan 8.300 nan 0.000 0.444 53 S N 6.209 121.704 115.700 -0.342 0.000 2.669 53 S HA 0.369 4.839 4.470 0.001 0.000 0.315 53 S C -1.764 172.610 174.600 -0.375 0.000 1.106 53 S CA -0.296 57.759 58.200 -0.241 0.000 1.107 53 S CB 0.155 63.275 63.200 -0.133 0.000 0.990 53 S HN 0.583 nan 8.310 nan 0.000 0.471 54 Y N 4.636 124.698 120.300 -0.397 0.000 2.417 54 Y HA 0.657 5.208 4.550 0.001 0.000 0.336 54 Y C -0.167 175.625 175.900 -0.180 0.000 0.961 54 Y CA -0.450 57.460 58.100 -0.317 0.000 1.215 54 Y CB 0.646 38.976 38.460 -0.217 0.000 1.120 54 Y HN 0.741 nan 8.280 nan 0.000 0.499 55 A N 4.227 126.868 122.820 -0.299 0.000 2.355 55 A HA 0.854 5.175 4.320 0.001 0.000 0.324 55 A C -0.580 176.933 177.584 -0.118 0.000 1.117 55 A CA -0.577 51.363 52.037 -0.162 0.000 0.785 55 A CB 1.126 20.031 19.000 -0.159 0.000 1.254 55 A HN 0.642 nan 8.150 nan 0.000 0.453 56 T N 1.208 115.827 114.554 0.109 0.000 2.940 56 T HA 0.349 4.699 4.350 0.001 0.000 0.288 56 T C 1.053 175.942 174.700 0.314 0.000 1.045 56 T CA -0.852 61.401 62.100 0.254 0.000 1.018 56 T CB 1.524 70.484 68.868 0.153 0.000 1.151 56 T HN 0.656 nan 8.240 nan 0.000 0.529 57 K N 1.344 121.809 120.400 0.108 0.000 2.057 57 K HA -0.148 4.172 4.320 0.001 0.000 0.207 57 K C 2.064 178.657 176.600 -0.012 0.000 1.049 57 K CA 1.212 57.438 56.287 -0.101 0.000 0.931 57 K CB -0.189 32.113 32.500 -0.330 0.000 0.714 57 K HN 0.465 nan 8.250 nan 0.000 0.440 58 R N 0.985 121.489 120.500 0.006 0.000 2.090 58 R HA -0.084 4.256 4.340 0.001 0.000 0.228 58 R C 0.420 176.744 176.300 0.040 0.000 1.110 58 R CA 0.937 57.048 56.100 0.018 0.000 0.973 58 R CB 0.241 30.555 30.300 0.024 0.000 0.869 58 R HN 0.127 nan 8.270 nan 0.000 0.440 59 Q N 0.668 120.508 119.800 0.067 0.000 2.303 59 Q HA 0.067 4.408 4.340 0.001 0.000 0.267 59 Q C -0.608 175.423 176.000 0.052 0.000 1.011 59 Q CA -0.490 55.347 55.803 0.057 0.000 0.740 59 Q CB 1.826 30.616 28.738 0.086 0.000 1.250 59 Q HN 0.305 nan 8.270 nan 0.000 0.458 60 D N 2.568 122.981 120.400 0.022 0.000 2.219 60 D HA -0.142 4.499 4.640 0.001 0.000 0.205 60 D C -0.512 175.777 176.300 -0.018 0.000 0.970 60 D CA 0.752 54.756 54.000 0.006 0.000 0.851 60 D CB 0.159 40.952 40.800 -0.012 0.000 0.943 60 D HN 0.621 nan 8.370 nan 0.000 0.488 61 N N 0.316 118.998 118.700 -0.030 0.000 2.914 61 N HA 0.076 4.817 4.740 0.001 0.000 0.304 61 N C 0.292 175.766 175.510 -0.060 0.000 1.727 61 N CA -0.254 52.763 53.050 -0.055 0.000 0.986 61 N CB 1.175 39.605 38.487 -0.096 0.000 1.297 61 N HN -0.057 nan 8.380 nan 0.000 0.490 62 E N 1.097 121.308 120.200 0.018 0.000 2.051 62 E HA -0.040 4.310 4.350 0.001 0.000 0.192 62 E C 0.088 176.633 176.600 -0.092 0.000 0.991 62 E CA 1.085 57.513 56.400 0.046 0.000 0.799 62 E CB 0.249 30.109 29.700 0.267 0.000 0.748 62 E HN 0.543 nan 8.360 nan 0.000 0.449 63 I N -0.571 119.970 120.570 -0.049 0.000 2.627 63 I HA 0.434 4.605 4.170 0.001 0.000 0.288 63 I C -2.174 173.960 176.117 0.030 0.000 1.202 63 I CA -0.986 60.230 61.300 -0.139 0.000 1.050 63 I CB 1.763 39.557 38.000 -0.344 0.000 1.264 63 I HN -0.014 nan 8.210 nan 0.000 0.429 64 L N 7.832 129.054 121.223 -0.001 0.000 2.464 64 L HA 0.721 5.062 4.340 0.001 0.000 0.266 64 L C -1.842 175.183 176.870 0.258 0.000 0.965 64 L CA -0.289 54.631 54.840 0.133 0.000 0.833 64 L CB 1.822 43.904 42.059 0.038 0.000 1.296 64 L HN 0.637 nan 8.230 nan 0.000 0.405 65 I N 5.045 125.875 120.570 0.434 0.000 2.339 65 I HA 0.459 4.630 4.170 0.001 0.000 0.290 65 I C -1.116 175.276 176.117 0.459 0.000 0.994 65 I CA -0.344 61.273 61.300 0.529 0.000 1.191 65 I CB 1.492 39.817 38.000 0.541 0.000 1.343 65 I HN 0.520 nan 8.210 nan 0.000 0.458 66 F N 6.517 126.610 119.950 0.238 0.000 2.613 66 F HA 0.454 4.981 4.527 0.001 0.000 0.310 66 F C -1.533 174.311 175.800 0.072 0.000 1.085 66 F CA -0.729 57.333 58.000 0.104 0.000 0.945 66 F CB 2.426 41.435 39.000 0.015 0.000 1.298 66 F HN 0.450 nan 8.300 nan 0.000 0.455 67 W N 6.017 126.855 121.300 -0.771 0.000 2.294 67 W HA 0.483 5.143 4.660 0.001 0.000 0.314 67 W C -1.214 174.948 176.519 -0.596 0.000 1.044 67 W CA -0.854 56.051 57.345 -0.734 0.000 1.284 67 W CB 1.578 30.290 29.460 -1.247 0.000 1.231 67 W HN 0.633 nan 8.180 nan 0.000 0.419 68 S N 5.856 121.163 115.700 -0.655 0.000 2.410 68 S HA 0.163 4.634 4.470 0.001 0.000 0.304 68 S C 0.104 174.249 174.600 -0.758 0.000 1.095 68 S CA -0.662 57.312 58.200 -0.376 0.000 1.089 68 S CB 1.504 64.630 63.200 -0.124 0.000 0.968 68 S HN 0.470 nan 8.310 nan 0.000 0.480 69 K N 2.146 122.289 120.400 -0.429 0.000 2.548 69 K HA -0.139 4.182 4.320 0.001 0.000 0.277 69 K C -0.006 176.459 176.600 -0.225 0.000 1.001 69 K CA 1.216 57.390 56.287 -0.189 0.000 1.102 69 K CB -0.256 32.261 32.500 0.028 0.000 0.848 69 K HN 0.875 nan 8.250 nan 0.000 0.487 70 D N 1.669 121.986 120.400 -0.138 0.000 2.978 70 D HA -0.250 4.390 4.640 0.001 0.000 0.205 70 D C 0.840 177.017 176.300 -0.205 0.000 1.093 70 D CA 1.689 55.624 54.000 -0.109 0.000 1.006 70 D CB -0.806 39.959 40.800 -0.058 0.000 1.116 70 D HN 0.612 nan 8.370 nan 0.000 0.419 71 I N -1.778 118.549 120.570 -0.405 0.000 3.623 71 I HA 0.459 4.629 4.170 0.001 0.000 0.253 71 I C 1.558 177.384 176.117 -0.486 0.000 1.144 71 I CA 0.636 61.715 61.300 -0.369 0.000 1.461 71 I CB 0.504 38.309 38.000 -0.326 0.000 1.575 71 I HN 0.196 nan 8.210 nan 0.000 0.445 72 G N -0.380 107.885 108.800 -0.892 0.000 2.373 72 G HA2 0.073 4.034 3.960 0.001 0.000 0.250 72 G HA3 0.073 4.034 3.960 0.001 0.000 0.250 72 G C -1.819 172.600 174.900 -0.801 0.000 1.304 72 G CA -0.815 43.742 45.100 -0.904 0.000 0.948 72 G HN -0.056 nan 8.290 nan 0.000 0.474 73 Y N 0.938 121.181 120.300 -0.094 0.000 2.335 73 Y HA 0.586 5.136 4.550 0.001 0.000 0.331 73 Y C 0.989 176.846 175.900 -0.072 0.000 1.094 73 Y CA 0.436 58.537 58.100 0.002 0.000 1.253 73 Y CB 1.827 40.209 38.460 -0.129 0.000 1.203 73 Y HN 0.431 nan 8.280 nan 0.000 0.508 74 S N 5.578 121.388 115.700 0.183 0.000 2.532 74 S HA 0.381 4.851 4.470 0.001 0.000 0.318 74 S C -1.270 173.488 174.600 0.264 0.000 1.083 74 S CA -0.582 57.690 58.200 0.119 0.000 1.131 74 S CB -0.383 62.862 63.200 0.076 0.000 0.973 74 S HN 0.446 nan 8.310 nan 0.000 0.468 75 F N 5.417 125.422 119.950 0.091 0.000 2.385 75 F HA 0.583 5.110 4.527 0.001 0.000 0.360 75 F C 0.162 176.016 175.800 0.090 0.000 1.122 75 F CA -0.322 57.800 58.000 0.204 0.000 1.090 75 F CB 1.447 40.672 39.000 0.375 0.000 1.150 75 F HN 0.472 nan 8.300 nan 0.000 0.472 76 T N 6.304 120.559 114.554 -0.498 0.000 2.841 76 T HA 0.622 4.972 4.350 0.001 0.000 0.285 76 T C -1.801 172.509 174.700 -0.650 0.000 0.991 76 T CA -0.647 61.157 62.100 -0.493 0.000 0.966 76 T CB 1.089 69.797 68.868 -0.266 0.000 0.962 76 T HN 0.703 nan 8.240 nan 0.000 0.438 77 V N 4.522 124.058 119.914 -0.630 0.000 2.483 77 V HA 0.749 4.870 4.120 0.001 0.000 0.297 77 V C 0.701 176.422 176.094 -0.622 0.000 1.027 77 V CA 0.720 62.655 62.300 -0.608 0.000 0.855 77 V CB 0.707 32.100 31.823 -0.716 0.000 0.995 77 V HN 1.724 nan 8.190 nan 0.000 0.424 78 G N 4.354 112.816 108.800 -0.563 0.000 2.225 78 G HA2 0.090 4.050 3.960 0.001 0.000 0.264 78 G HA3 0.090 4.050 3.960 0.001 0.000 0.264 78 G C 1.452 176.101 174.900 -0.418 0.000 1.060 78 G CA 0.843 45.523 45.100 -0.701 0.000 0.833 78 G HN 2.632 nan 8.290 nan 0.000 0.498 79 G N -1.914 106.719 108.800 -0.279 0.000 2.245 79 G HA2 -0.134 3.827 3.960 0.001 0.000 0.264 79 G HA3 -0.134 3.827 3.960 0.001 0.000 0.264 79 G C 0.584 175.361 174.900 -0.206 0.000 0.985 79 G CA 0.927 45.907 45.100 -0.200 0.000 0.625 79 G HN 1.851 nan 8.290 nan 0.000 0.536 80 S N 0.814 116.362 115.700 -0.255 0.000 2.438 80 S HA 0.526 4.996 4.470 0.001 0.000 0.293 80 S C 0.064 174.534 174.600 -0.216 0.000 1.141 80 S CA -0.423 57.653 58.200 -0.207 0.000 1.080 80 S CB 1.979 65.067 63.200 -0.188 0.000 0.978 80 S HN 0.528 nan 8.310 nan 0.000 0.479 81 E N 2.770 122.864 120.200 -0.177 0.000 2.283 81 E HA 0.652 5.003 4.350 0.001 0.000 0.267 81 E C -1.034 175.481 176.600 -0.143 0.000 1.045 81 E CA -0.505 55.793 56.400 -0.169 0.000 0.884 81 E CB 0.912 30.514 29.700 -0.163 0.000 1.106 81 E HN 0.585 nan 8.360 nan 0.000 0.408 82 I N 2.659 123.147 120.570 -0.138 0.000 2.841 82 I HA 0.244 4.414 4.170 0.001 0.000 0.298 82 I C -1.908 174.033 176.117 -0.293 0.000 1.304 82 I CA -0.906 60.279 61.300 -0.192 0.000 1.019 82 I CB 1.651 39.569 38.000 -0.135 0.000 1.282 82 I HN 0.444 nan 8.210 nan 0.000 0.432 83 L N 6.087 127.055 121.223 -0.425 0.000 2.346 83 L HA 0.541 4.882 4.340 0.001 0.000 0.274 83 L C -1.268 175.196 176.870 -0.677 0.000 1.007 83 L CA -0.168 54.413 54.840 -0.431 0.000 0.818 83 L CB 1.548 43.450 42.059 -0.260 0.000 1.284 83 L HN 0.292 nan 8.230 nan 0.000 0.424 84 F N 1.659 121.518 119.950 -0.153 0.000 2.443 84 F HA 0.362 4.889 4.527 0.001 0.000 0.369 84 F C 0.451 176.199 175.800 -0.086 0.000 1.090 84 F CA -0.900 57.010 58.000 -0.150 0.000 1.129 84 F CB 0.723 39.517 39.000 -0.343 0.000 1.367 84 F HN 0.402 nan 8.300 nan 0.000 0.465 85 E N 2.102 122.330 120.200 0.047 0.000 2.415 85 E HA 0.247 4.598 4.350 0.001 0.000 0.263 85 E C -0.637 176.008 176.600 0.076 0.000 0.995 85 E CA 0.042 56.442 56.400 -0.000 0.000 0.915 85 E CB 1.610 31.295 29.700 -0.026 0.000 0.951 85 E HN 0.195 nan 8.360 nan 0.000 0.449 86 V N 6.044 125.987 119.914 0.048 0.000 2.439 86 V HA 0.088 4.208 4.120 0.001 0.000 0.277 86 V C -1.211 174.958 176.094 0.125 0.000 1.008 86 V CA -1.037 61.355 62.300 0.154 0.000 0.846 86 V CB 1.299 33.315 31.823 0.321 0.000 1.031 86 V HN 0.670 nan 8.190 nan 0.000 0.441 87 P HA -0.101 nan 4.420 nan 0.000 0.212 87 P C 0.464 177.827 177.300 0.106 0.000 1.180 87 P CA 0.822 63.967 63.100 0.074 0.000 0.906 87 P CB 0.718 32.449 31.700 0.052 0.000 0.782 88 E N 0.597 120.860 120.200 0.105 0.000 2.052 88 E HA 0.287 4.637 4.350 0.001 0.000 0.283 88 E C -0.903 175.774 176.600 0.129 0.000 1.071 88 E CA -0.528 55.932 56.400 0.101 0.000 0.851 88 E CB 0.810 30.554 29.700 0.074 0.000 1.066 88 E HN -0.159 nan 8.360 nan 0.000 0.396 89 V N 4.429 124.430 119.914 0.144 0.000 2.465 89 V HA 0.293 4.414 4.120 0.001 0.000 0.279 89 V C -0.154 175.977 176.094 0.062 0.000 1.045 89 V CA 0.114 62.488 62.300 0.124 0.000 0.938 89 V CB 1.726 33.644 31.823 0.159 0.000 0.986 89 V HN 0.724 nan 8.190 nan 0.000 0.467 90 T N 4.653 119.226 114.554 0.032 0.000 2.887 90 T HA 0.467 4.817 4.350 0.001 0.000 0.288 90 T C -1.007 173.701 174.700 0.014 0.000 1.021 90 T CA -0.373 61.744 62.100 0.028 0.000 1.000 90 T CB 1.609 70.496 68.868 0.031 0.000 1.034 90 T HN 0.740 nan 8.240 nan 0.000 0.467 91 V N 4.187 124.126 119.914 0.042 0.000 2.348 91 V HA 0.841 4.961 4.120 0.001 0.000 0.270 91 V C -0.262 175.898 176.094 0.110 0.000 1.037 91 V CA 0.432 62.788 62.300 0.093 0.000 0.872 91 V CB -0.305 31.580 31.823 0.104 0.000 1.002 91 V HN 1.224 nan 8.190 nan 0.000 0.464 92 A N 6.752 129.623 122.820 0.084 0.000 2.569 92 A HA 0.748 5.068 4.320 0.001 0.000 0.292 92 A C -3.284 174.099 177.584 -0.336 0.000 1.032 92 A CA -1.073 50.872 52.037 -0.153 0.000 0.669 92 A CB 1.143 20.080 19.000 -0.106 0.000 1.290 92 A HN 0.603 nan 8.150 nan 0.000 0.422 93 P HA 0.364 nan 4.420 nan 0.000 0.269 93 P C -0.650 176.473 177.300 -0.294 0.000 1.209 93 P CA -0.008 62.829 63.100 -0.440 0.000 0.776 93 P CB 0.933 32.488 31.700 -0.242 0.000 0.876 94 V N 2.658 122.298 119.914 -0.457 0.000 2.789 94 V HA 0.530 4.650 4.120 0.001 0.000 0.311 94 V C -1.486 174.309 176.094 -0.498 0.000 1.073 94 V CA -0.702 61.332 62.300 -0.443 0.000 0.921 94 V CB 1.855 33.381 31.823 -0.494 0.000 1.009 94 V HN 0.628 nan 8.190 nan 0.000 0.426 95 H N 6.078 124.833 119.070 -0.525 0.000 2.505 95 H HA 0.761 5.317 4.556 0.001 0.000 0.338 95 H C -0.565 174.495 175.328 -0.448 0.000 1.057 95 H CA -0.297 55.340 56.048 -0.685 0.000 1.202 95 H CB 1.566 30.811 29.762 -0.862 0.000 1.466 95 H HN 0.885 nan 8.280 nan 0.000 0.499 96 I N 1.883 121.965 120.570 -0.813 0.000 2.689 96 I HA 0.617 4.788 4.170 0.001 0.000 0.299 96 I C -1.222 174.396 176.117 -0.832 0.000 1.059 96 I CA -0.881 59.980 61.300 -0.731 0.000 1.055 96 I CB 1.971 39.605 38.000 -0.609 0.000 1.243 96 I HN 0.520 nan 8.210 nan 0.000 0.425 97 c N 2.935 121.103 118.600 -0.720 0.000 2.482 97 c HA 0.823 5.393 4.570 0.001 0.000 0.317 97 c C 0.055 173.786 174.090 -0.600 0.000 1.197 97 c CA -0.151 55.833 56.329 -0.574 0.000 1.432 97 c CB 1.769 43.965 42.510 -0.523 0.000 2.062 97 c HN 0.902 nan 8.230 nan 0.000 0.471 98 T N 1.999 116.247 114.554 -0.509 0.000 2.912 98 T HA 0.829 5.179 4.350 0.001 0.000 0.299 98 T C -0.804 173.697 174.700 -0.332 0.000 1.052 98 T CA -0.181 61.605 62.100 -0.523 0.000 0.996 98 T CB 1.229 69.682 68.868 -0.691 0.000 1.070 98 T HN 0.959 nan 8.240 nan 0.000 0.465 99 S N 2.874 118.379 115.700 -0.325 0.000 2.564 99 S HA 0.809 5.279 4.470 0.001 0.000 0.274 99 S C -1.679 172.772 174.600 -0.249 0.000 1.124 99 S CA -1.004 57.005 58.200 -0.318 0.000 0.869 99 S CB 1.639 64.693 63.200 -0.244 0.000 1.105 99 S HN 0.917 nan 8.310 nan 0.000 0.472 100 W N 1.494 122.408 121.300 -0.643 0.000 3.032 100 W HA 0.693 5.354 4.660 0.001 0.000 0.335 100 W C -1.622 174.754 176.519 -0.239 0.000 1.154 100 W CA -0.471 56.655 57.345 -0.366 0.000 1.204 100 W CB 1.453 30.732 29.460 -0.302 0.000 1.416 100 W HN 0.949 nan 8.180 nan 0.000 0.521 101 E N 3.623 123.219 120.200 -1.008 0.000 2.244 101 E HA 0.229 4.580 4.350 0.001 0.000 0.260 101 E C 0.163 176.011 176.600 -1.253 0.000 0.884 101 E CA -0.136 55.708 56.400 -0.927 0.000 0.777 101 E CB 2.325 31.774 29.700 -0.419 0.000 1.197 101 E HN 0.464 nan 8.360 nan 0.000 0.416 102 S N 3.602 118.520 115.700 -1.303 0.000 2.359 102 S HA -0.226 4.245 4.470 0.001 0.000 0.224 102 S C 1.911 176.361 174.600 -0.250 0.000 1.035 102 S CA 1.955 59.753 58.200 -0.669 0.000 1.018 102 S CB -0.260 62.809 63.200 -0.219 0.000 0.876 102 S HN 0.652 nan 8.310 nan 0.000 0.448 103 A N 0.466 123.157 122.820 -0.215 0.000 2.042 103 A HA -0.100 4.220 4.320 0.001 0.000 0.222 103 A C 2.297 179.834 177.584 -0.079 0.000 1.167 103 A CA 2.509 54.483 52.037 -0.105 0.000 0.649 103 A CB -0.650 18.296 19.000 -0.090 0.000 0.809 103 A HN 0.970 nan 8.150 nan 0.000 0.457 104 S N -4.964 110.667 115.700 -0.116 0.000 2.651 104 S HA 0.436 4.906 4.470 0.001 0.000 0.259 104 S C 1.378 175.963 174.600 -0.025 0.000 1.073 104 S CA 1.062 59.228 58.200 -0.057 0.000 1.090 104 S CB 0.141 63.305 63.200 -0.059 0.000 1.042 104 S HN 2.003 nan 8.310 nan 0.000 0.581 105 G N 1.796 110.553 108.800 -0.071 0.000 2.179 105 G HA2 -0.219 3.742 3.960 0.001 0.000 0.260 105 G HA3 -0.219 3.742 3.960 0.001 0.000 0.260 105 G C 0.011 174.967 174.900 0.094 0.000 0.977 105 G CA 0.169 45.314 45.100 0.075 0.000 0.641 105 G HN 0.612 nan 8.290 nan 0.000 0.533 106 I N 1.126 121.691 120.570 -0.009 0.000 2.517 106 I HA 0.359 4.530 4.170 0.001 0.000 0.285 106 I C 0.636 176.794 176.117 0.068 0.000 1.106 106 I CA -0.091 61.230 61.300 0.035 0.000 1.402 106 I CB 1.276 39.272 38.000 -0.007 0.000 1.399 106 I HN 0.030 nan 8.210 nan 0.000 0.535 107 V N 7.339 127.358 119.914 0.175 0.000 2.495 107 V HA 0.447 4.567 4.120 0.001 0.000 0.298 107 V C -0.351 175.820 176.094 0.128 0.000 1.031 107 V CA -0.283 62.141 62.300 0.206 0.000 0.871 107 V CB 1.889 33.974 31.823 0.436 0.000 0.988 107 V HN 0.772 nan 8.190 nan 0.000 0.432 108 E N 5.103 125.304 120.200 0.001 0.000 2.207 108 E HA 0.520 4.870 4.350 0.001 0.000 0.270 108 E C -1.767 174.713 176.600 -0.200 0.000 0.927 108 E CA -0.510 55.838 56.400 -0.086 0.000 0.799 108 E CB 2.753 32.475 29.700 0.036 0.000 1.172 108 E HN 0.654 nan 8.360 nan 0.000 0.404 109 F N 2.046 121.614 119.950 -0.637 0.000 2.579 109 F HA 0.372 4.900 4.527 0.001 0.000 0.325 109 F C -1.754 173.668 175.800 -0.631 0.000 1.162 109 F CA -0.641 56.919 58.000 -0.735 0.000 0.946 109 F CB 0.917 39.027 39.000 -1.483 0.000 1.211 109 F HN 0.416 nan 8.300 nan 0.000 0.447 110 W N 6.392 127.290 121.300 -0.671 0.000 2.417 110 W HA 0.678 5.338 4.660 0.001 0.000 0.315 110 W C -1.337 174.864 176.519 -0.530 0.000 1.045 110 W CA -1.042 56.014 57.345 -0.482 0.000 1.221 110 W CB 1.666 30.866 29.460 -0.433 0.000 1.309 110 W HN 0.171 nan 8.180 nan 0.000 0.453 111 V N 4.465 124.271 119.914 -0.179 0.000 2.384 111 V HA 0.196 4.317 4.120 0.001 0.000 0.287 111 V C -0.094 175.880 176.094 -0.201 0.000 1.020 111 V CA -0.895 61.290 62.300 -0.191 0.000 0.850 111 V CB 1.361 33.154 31.823 -0.049 0.000 0.987 111 V HN 0.638 nan 8.190 nan 0.000 0.436 112 D N 4.444 124.668 120.400 -0.294 0.000 2.723 112 D HA -0.195 4.446 4.640 0.001 0.000 0.236 112 D C 1.343 177.107 176.300 -0.894 0.000 1.138 112 D CA 1.729 55.427 54.000 -0.503 0.000 0.676 112 D CB -1.043 39.619 40.800 -0.230 0.000 1.069 112 D HN 1.378 nan 8.370 nan 0.000 0.430 113 G N -1.179 107.131 108.800 -0.816 0.000 2.205 113 G HA2 -0.342 3.618 3.960 0.001 0.000 0.261 113 G HA3 -0.342 3.618 3.960 0.001 0.000 0.261 113 G C 0.307 175.202 174.900 -0.009 0.000 0.980 113 G CA 0.663 45.424 45.100 -0.565 0.000 0.632 113 G HN 0.334 nan 8.290 nan 0.000 0.533 114 K N 1.477 121.850 120.400 -0.045 0.000 2.235 114 K HA 0.469 4.789 4.320 0.001 0.000 0.266 114 K C -2.490 173.983 176.600 -0.212 0.000 0.980 114 K CA -1.959 54.303 56.287 -0.042 0.000 0.849 114 K CB 2.661 35.112 32.500 -0.082 0.000 1.098 114 K HN 0.195 nan 8.250 nan 0.000 0.445 115 P HA 0.222 nan 4.420 nan 0.000 0.279 115 P C -0.398 176.526 177.300 -0.626 0.000 1.239 115 P CA -0.453 61.950 63.100 -1.162 0.000 0.789 115 P CB 1.061 31.689 31.700 -1.786 0.000 0.933 116 R N 1.379 121.532 120.500 -0.578 0.000 2.553 116 R HA 0.429 4.769 4.340 0.001 0.000 0.263 116 R C 0.123 176.248 176.300 -0.291 0.000 1.066 116 R CA -1.051 54.854 56.100 -0.325 0.000 1.135 116 R CB 0.212 30.309 30.300 -0.338 0.000 1.148 116 R HN 0.291 nan 8.270 nan 0.000 0.558 117 V N 1.738 121.589 119.914 -0.105 0.000 3.287 117 V HA 0.076 4.197 4.120 0.001 0.000 0.306 117 V C 1.104 177.197 176.094 -0.001 0.000 1.103 117 V CA -0.049 62.217 62.300 -0.058 0.000 1.159 117 V CB 0.014 31.841 31.823 0.006 0.000 1.036 117 V HN 0.493 nan 8.190 nan 0.000 0.487 118 R N 2.031 122.526 120.500 -0.008 0.000 2.357 118 R HA 0.520 4.860 4.340 0.001 0.000 0.296 118 R C -0.465 175.892 176.300 0.095 0.000 1.052 118 R CA -0.478 55.644 56.100 0.037 0.000 0.988 118 R CB 0.854 31.155 30.300 0.001 0.000 1.025 118 R HN 0.657 nan 8.270 nan 0.000 0.469 119 K N 0.434 120.929 120.400 0.158 0.000 2.395 119 K HA 0.337 4.657 4.320 0.001 0.000 0.245 119 K C -0.700 175.978 176.600 0.128 0.000 1.017 119 K CA -0.696 55.667 56.287 0.127 0.000 0.852 119 K CB 2.311 34.880 32.500 0.115 0.000 1.311 119 K HN 0.316 nan 8.250 nan 0.000 0.452 120 S N 1.082 116.840 115.700 0.096 0.000 2.475 120 S HA 0.687 5.157 4.470 0.001 0.000 0.298 120 S C -1.597 173.088 174.600 0.141 0.000 1.119 120 S CA -0.684 57.584 58.200 0.115 0.000 1.085 120 S CB 0.396 63.641 63.200 0.074 0.000 1.028 120 S HN 0.418 nan 8.310 nan 0.000 0.489 121 L N 4.496 125.853 121.223 0.223 0.000 2.641 121 L HA 0.490 4.831 4.340 0.001 0.000 0.261 121 L C -0.784 176.295 176.870 0.349 0.000 0.926 121 L CA -0.107 54.866 54.840 0.222 0.000 0.917 121 L CB 1.302 43.489 42.059 0.213 0.000 1.361 121 L HN 0.679 nan 8.230 nan 0.000 0.417 122 K N 2.688 123.213 120.400 0.209 0.000 3.148 122 K HA -0.213 4.108 4.320 0.001 0.000 0.267 122 K C -0.034 176.866 176.600 0.501 0.000 0.996 122 K CA 0.940 57.380 56.287 0.255 0.000 0.737 122 K CB -0.818 31.683 32.500 0.001 0.000 1.308 122 K HN 0.804 nan 8.250 nan 0.000 0.470 123 K N 0.219 120.818 120.400 0.331 0.000 2.436 123 K HA 0.130 4.450 4.320 0.001 0.000 0.275 123 K C 1.347 178.107 176.600 0.267 0.000 0.999 123 K CA 1.335 57.776 56.287 0.258 0.000 0.980 123 K CB 0.193 32.776 32.500 0.140 0.000 0.919 123 K HN 0.474 nan 8.250 nan 0.000 0.484 124 G N 2.516 111.451 108.800 0.225 0.000 2.245 124 G HA2 -0.353 3.608 3.960 0.001 0.000 0.264 124 G HA3 -0.353 3.608 3.960 0.001 0.000 0.264 124 G C 0.086 175.161 174.900 0.292 0.000 0.985 124 G CA 0.692 45.913 45.100 0.200 0.000 0.625 124 G HN 0.746 nan 8.290 nan 0.000 0.536 125 Y N 1.372 121.869 120.300 0.328 0.000 2.279 125 Y HA 0.477 5.027 4.550 0.001 0.000 0.350 125 Y C 0.813 176.973 175.900 0.434 0.000 1.288 125 Y CA 1.183 59.480 58.100 0.328 0.000 1.547 125 Y CB 0.998 39.632 38.460 0.290 0.000 1.381 125 Y HN 0.372 nan 8.280 nan 0.000 0.630 126 T N 3.242 117.618 114.554 -0.298 0.000 3.143 126 T HA 0.423 4.773 4.350 0.001 0.000 0.312 126 T C -1.804 172.793 174.700 -0.171 0.000 0.986 126 T CA -0.753 61.352 62.100 0.008 0.000 1.024 126 T CB -0.061 68.802 68.868 -0.008 0.000 1.030 126 T HN 0.513 nan 8.240 nan 0.000 0.448 127 V N 4.667 124.719 119.914 0.229 0.000 2.637 127 V HA 0.492 4.613 4.120 0.001 0.000 0.296 127 V C 1.661 177.862 176.094 0.179 0.000 1.046 127 V CA 0.149 62.584 62.300 0.224 0.000 1.066 127 V CB 0.988 32.904 31.823 0.155 0.000 0.968 127 V HN 1.068 nan 8.190 nan 0.000 0.483 128 G N 3.018 111.941 108.800 0.206 0.000 2.432 128 G HA2 0.358 4.319 3.960 0.001 0.000 0.239 128 G HA3 0.358 4.319 3.960 0.001 0.000 0.239 128 G C 0.903 175.955 174.900 0.253 0.000 1.291 128 G CA 0.208 45.421 45.100 0.189 0.000 0.863 128 G HN 1.076 nan 8.290 nan 0.000 0.560 129 A N 1.571 124.500 122.820 0.182 0.000 1.935 129 A HA 0.150 4.471 4.320 0.001 0.000 0.214 129 A C 1.328 179.008 177.584 0.161 0.000 1.178 129 A CA 1.058 53.208 52.037 0.188 0.000 0.640 129 A CB -0.210 18.873 19.000 0.138 0.000 0.825 129 A HN 0.773 nan 8.150 nan 0.000 0.447 130 E N 0.119 120.391 120.200 0.119 0.000 2.089 130 E HA 0.629 4.980 4.350 0.001 0.000 0.284 130 E C -0.492 176.186 176.600 0.130 0.000 1.023 130 E CA -0.238 56.227 56.400 0.109 0.000 0.819 130 E CB 0.826 30.574 29.700 0.079 0.000 1.076 130 E HN 0.316 nan 8.360 nan 0.000 0.396 131 A N 2.775 125.600 122.820 0.008 0.000 2.566 131 A HA 0.575 4.896 4.320 0.001 0.000 0.292 131 A C -0.937 176.402 177.584 -0.409 0.000 1.112 131 A CA -0.890 51.005 52.037 -0.236 0.000 0.707 131 A CB 2.288 20.704 19.000 -0.974 0.000 1.302 131 A HN 0.473 nan 8.150 nan 0.000 0.409 132 S N 0.771 116.035 115.700 -0.727 0.000 2.448 132 S HA 0.612 5.083 4.470 0.001 0.000 0.320 132 S C -0.704 173.565 174.600 -0.551 0.000 1.071 132 S CA -0.432 57.325 58.200 -0.739 0.000 1.113 132 S CB -0.470 62.016 63.200 -1.190 0.000 0.972 132 S HN 0.433 nan 8.310 nan 0.000 0.465 133 I N 6.432 126.777 120.570 -0.375 0.000 2.330 133 I HA 0.458 4.628 4.170 0.001 0.000 0.289 133 I C -0.387 175.602 176.117 -0.213 0.000 1.001 133 I CA -0.415 60.694 61.300 -0.319 0.000 1.193 133 I CB 1.122 39.037 38.000 -0.142 0.000 1.345 133 I HN 0.487 nan 8.210 nan 0.000 0.461 134 I N 6.546 126.957 120.570 -0.265 0.000 2.569 134 I HA 0.381 4.552 4.170 0.001 0.000 0.296 134 I C -0.966 175.073 176.117 -0.130 0.000 1.028 134 I CA -0.930 60.274 61.300 -0.159 0.000 1.082 134 I CB 2.429 40.285 38.000 -0.240 0.000 1.264 134 I HN 0.272 nan 8.210 nan 0.000 0.429 135 L N 4.178 125.399 121.223 -0.003 0.000 2.307 135 L HA 0.628 4.968 4.340 0.001 0.000 0.284 135 L C 0.804 177.619 176.870 -0.093 0.000 1.023 135 L CA 0.308 55.187 54.840 0.066 0.000 0.810 135 L CB 1.138 43.348 42.059 0.251 0.000 1.231 135 L HN 0.880 nan 8.230 nan 0.000 0.423 136 G N 1.580 110.221 108.800 -0.264 0.000 2.241 136 G HA2 -0.181 3.780 3.960 0.001 0.000 0.244 136 G HA3 -0.181 3.780 3.960 0.001 0.000 0.244 136 G C 0.360 174.953 174.900 -0.512 0.000 0.998 136 G CA -0.215 44.462 45.100 -0.705 0.000 0.621 136 G HN 0.463 nan 8.290 nan 0.000 0.519 137 Q N -0.229 119.321 119.800 -0.417 0.000 2.451 137 Q HA 0.572 4.913 4.340 0.001 0.000 0.281 137 Q C -1.103 174.739 176.000 -0.262 0.000 1.099 137 Q CA -0.749 54.773 55.803 -0.467 0.000 0.806 137 Q CB 1.758 29.816 28.738 -1.135 0.000 1.419 137 Q HN 0.259 nan 8.270 nan 0.000 0.427 138 E N 1.872 122.027 120.200 -0.075 0.000 2.081 138 E HA 0.168 4.518 4.350 0.001 0.000 0.276 138 E C -0.993 175.700 176.600 0.155 0.000 0.950 138 E CA -0.335 56.105 56.400 0.068 0.000 0.776 138 E CB 0.809 30.598 29.700 0.149 0.000 1.094 138 E HN 0.444 nan 8.360 nan 0.000 0.402 139 Q N 2.549 122.408 119.800 0.099 0.000 2.313 139 Q HA 0.086 4.426 4.340 0.001 0.000 0.266 139 Q C -0.225 175.787 176.000 0.020 0.000 0.989 139 Q CA 0.270 56.136 55.803 0.105 0.000 0.890 139 Q CB 0.834 29.572 28.738 -0.000 0.000 1.200 139 Q HN 0.368 nan 8.270 nan 0.000 0.396 140 D N 0.527 120.919 120.400 -0.014 0.000 2.527 140 D HA 0.105 4.746 4.640 0.001 0.000 0.224 140 D C -0.711 175.557 176.300 -0.053 0.000 1.217 140 D CA 0.300 54.277 54.000 -0.039 0.000 0.819 140 D CB 0.773 41.550 40.800 -0.037 0.000 1.061 140 D HN 0.465 nan 8.370 nan 0.000 0.515 141 S N -0.659 115.003 115.700 -0.064 0.000 2.565 141 S HA 0.301 4.771 4.470 0.001 0.000 0.274 141 S C -0.797 173.796 174.600 -0.013 0.000 1.144 141 S CA -0.891 57.287 58.200 -0.036 0.000 0.849 141 S CB 0.710 63.865 63.200 -0.074 0.000 1.103 141 S HN -0.056 nan 8.310 nan 0.000 0.455 142 F N 3.076 122.964 119.950 -0.103 0.000 2.474 142 F HA 0.391 4.918 4.527 0.001 0.000 0.375 142 F C 1.650 177.382 175.800 -0.114 0.000 1.090 142 F CA 1.801 59.741 58.000 -0.101 0.000 1.044 142 F CB -0.613 38.337 39.000 -0.084 0.000 1.018 142 F HN 1.467 nan 8.300 nan 0.000 0.560 143 G N 3.219 111.801 108.800 -0.364 0.000 2.143 143 G HA2 -0.055 3.905 3.960 0.001 0.000 0.248 143 G HA3 -0.055 3.905 3.960 0.001 0.000 0.248 143 G C 0.262 174.980 174.900 -0.303 0.000 0.991 143 G CA 0.046 44.974 45.100 -0.287 0.000 0.689 143 G HN 1.487 nan 8.290 nan 0.000 0.522 144 G N -1.372 107.157 108.800 -0.451 0.000 2.650 144 G HA2 0.600 4.560 3.960 0.001 0.000 0.310 144 G HA3 0.600 4.560 3.960 0.001 0.000 0.310 144 G C -0.207 174.171 174.900 -0.870 0.000 1.270 144 G CA 0.423 44.935 45.100 -0.981 0.000 0.810 144 G HN 1.233 nan 8.290 nan 0.000 0.493 145 N N -0.978 117.266 118.700 -0.759 0.000 2.726 145 N HA -0.135 4.605 4.740 0.001 0.000 0.253 145 N C -0.881 174.491 175.510 -0.229 0.000 1.059 145 N CA 0.491 53.317 53.050 -0.373 0.000 0.701 145 N CB -1.099 37.271 38.487 -0.196 0.000 0.899 145 N HN 0.408 nan 8.380 nan 0.000 0.548 146 F N 0.480 120.388 119.950 -0.069 0.000 2.424 146 F HA 0.375 4.902 4.527 0.001 0.000 0.356 146 F C 1.111 176.899 175.800 -0.020 0.000 1.110 146 F CA -0.867 57.098 58.000 -0.059 0.000 1.161 146 F CB 0.886 39.845 39.000 -0.068 0.000 1.115 146 F HN 0.002 nan 8.300 nan 0.000 0.507 147 E N 1.227 121.539 120.200 0.186 0.000 2.146 147 E HA 0.400 4.750 4.350 0.001 0.000 0.282 147 E C 1.218 177.888 176.600 0.116 0.000 0.989 147 E CA -0.105 56.366 56.400 0.118 0.000 0.799 147 E CB 1.441 31.187 29.700 0.078 0.000 1.088 147 E HN 0.694 nan 8.360 nan 0.000 0.397 148 G N 2.289 111.149 108.800 0.101 0.000 2.501 148 G HA2 -0.239 3.721 3.960 0.001 0.000 0.220 148 G HA3 -0.239 3.721 3.960 0.001 0.000 0.220 148 G C 1.332 176.279 174.900 0.079 0.000 1.114 148 G CA 0.854 46.003 45.100 0.082 0.000 0.757 148 G HN 0.528 nan 8.290 nan 0.000 0.559 149 S N -0.552 115.202 115.700 0.090 0.000 2.607 149 S HA 0.055 4.525 4.470 0.001 0.000 0.224 149 S C 1.721 176.407 174.600 0.144 0.000 0.969 149 S CA 0.539 58.800 58.200 0.102 0.000 0.927 149 S CB -0.085 63.170 63.200 0.092 0.000 0.772 149 S HN 0.577 nan 8.310 nan 0.000 0.533 150 Q N 0.377 120.266 119.800 0.149 0.000 2.086 150 Q HA 0.287 4.628 4.340 0.001 0.000 0.220 150 Q C -0.193 175.875 176.000 0.114 0.000 0.792 150 Q CA -0.204 55.724 55.803 0.209 0.000 1.062 150 Q CB 1.031 29.960 28.738 0.317 0.000 1.198 150 Q HN 0.299 nan 8.270 nan 0.000 0.466 151 S N 0.982 116.711 115.700 0.048 0.000 2.617 151 S HA 0.432 4.903 4.470 0.001 0.000 0.269 151 S C -0.522 174.028 174.600 -0.084 0.000 1.292 151 S CA -0.586 57.580 58.200 -0.058 0.000 1.010 151 S CB 0.610 63.774 63.200 -0.060 0.000 0.944 151 S HN 0.333 nan 8.310 nan 0.000 0.536 152 L N 4.470 125.552 121.223 -0.235 0.000 2.295 152 L HA 0.682 5.023 4.340 0.001 0.000 0.285 152 L C -1.304 175.456 176.870 -0.183 0.000 1.035 152 L CA -0.236 54.451 54.840 -0.256 0.000 0.806 152 L CB 1.477 43.351 42.059 -0.309 0.000 1.214 152 L HN 0.420 nan 8.230 nan 0.000 0.426 153 V N 5.947 125.793 119.914 -0.114 0.000 2.349 153 V HA 0.965 5.086 4.120 0.001 0.000 0.284 153 V C 0.450 176.547 176.094 0.004 0.000 1.014 153 V CA 0.330 62.636 62.300 0.010 0.000 0.826 153 V CB 0.069 31.889 31.823 -0.005 0.000 1.009 153 V HN 1.139 nan 8.190 nan 0.000 0.431 154 G N 4.447 113.331 108.800 0.139 0.000 2.373 154 G HA2 0.193 4.154 3.960 0.001 0.000 0.250 154 G HA3 0.193 4.154 3.960 0.001 0.000 0.250 154 G C -2.028 173.035 174.900 0.273 0.000 1.304 154 G CA -0.679 44.482 45.100 0.102 0.000 0.948 154 G HN 0.533 nan 8.290 nan 0.000 0.474 155 D N -0.258 120.333 120.400 0.318 0.000 2.252 155 D HA 0.766 5.406 4.640 0.001 0.000 0.245 155 D C -0.372 176.303 176.300 0.626 0.000 1.009 155 D CA -0.127 54.148 54.000 0.458 0.000 0.870 155 D CB 2.484 43.556 40.800 0.453 0.000 1.251 155 D HN 0.593 nan 8.370 nan 0.000 0.460 156 I N 0.442 121.404 120.570 0.653 0.000 2.692 156 I HA 0.725 4.896 4.170 0.001 0.000 0.293 156 I C -0.860 175.582 176.117 0.542 0.000 1.200 156 I CA -0.153 61.499 61.300 0.588 0.000 1.036 156 I CB 1.525 39.851 38.000 0.544 0.000 1.258 156 I HN 0.527 nan 8.210 nan 0.000 0.421 157 G N 3.375 112.370 108.800 0.325 0.000 2.606 157 G HA2 0.225 4.185 3.960 0.001 0.000 0.300 157 G HA3 0.225 4.185 3.960 0.001 0.000 0.300 157 G C -0.787 173.755 174.900 -0.597 0.000 1.360 157 G CA -0.648 44.392 45.100 -0.101 0.000 0.783 157 G HN 0.760 nan 8.290 nan 0.000 0.484 158 N N -1.518 116.283 118.700 -1.498 0.000 2.716 158 N HA -0.183 4.558 4.740 0.001 0.000 0.250 158 N C 0.042 175.180 175.510 -0.620 0.000 1.033 158 N CA 0.851 53.245 53.050 -1.093 0.000 0.727 158 N CB -0.801 37.586 38.487 -0.168 0.000 0.950 158 N HN 1.049 nan 8.380 nan 0.000 0.541 159 V N -0.325 119.158 119.914 -0.719 0.000 2.461 159 V HA 0.551 4.671 4.120 0.001 0.000 0.275 159 V C 0.225 176.362 176.094 0.071 0.000 1.047 159 V CA -0.148 62.067 62.300 -0.142 0.000 0.955 159 V CB 1.323 33.198 31.823 0.086 0.000 0.988 159 V HN 0.321 nan 8.190 nan 0.000 0.471 160 N N 5.394 124.081 118.700 -0.022 0.000 2.416 160 N HA 0.758 5.499 4.740 0.001 0.000 0.276 160 N C -1.243 174.112 175.510 -0.259 0.000 1.261 160 N CA -0.661 52.299 53.050 -0.150 0.000 0.790 160 N CB 2.160 40.489 38.487 -0.262 0.000 1.554 160 N HN 0.898 nan 8.380 nan 0.000 0.481 161 M N 0.877 120.227 119.600 -0.417 0.000 2.371 161 M HA 0.460 4.941 4.480 0.001 0.000 0.287 161 M C -1.979 174.185 176.300 -0.227 0.000 1.149 161 M CA -0.435 54.785 55.300 -0.134 0.000 0.929 161 M CB 1.772 34.401 32.600 0.049 0.000 1.683 161 M HN 0.522 nan 8.290 nan 0.000 0.470 162 W N 2.269 123.535 121.300 -0.057 0.000 2.719 162 W HA 0.295 4.955 4.660 0.001 0.000 0.352 162 W C 0.075 176.573 176.519 -0.035 0.000 1.085 162 W CA -0.386 56.866 57.345 -0.156 0.000 1.187 162 W CB 1.635 30.709 29.460 -0.642 0.000 1.417 162 W HN 0.741 nan 8.180 nan 0.000 0.557 163 D N -0.282 120.305 120.400 0.311 0.000 2.328 163 D HA 0.058 4.698 4.640 0.001 0.000 0.221 163 D C -0.157 176.380 176.300 0.395 0.000 1.072 163 D CA 0.155 54.368 54.000 0.356 0.000 0.850 163 D CB -0.423 40.579 40.800 0.336 0.000 0.922 163 D HN 0.115 nan 8.370 nan 0.000 0.516 164 F N -1.882 118.214 119.950 0.243 0.000 2.675 164 F HA 0.696 5.223 4.527 0.001 0.000 0.324 164 F C -0.866 174.953 175.800 0.032 0.000 1.106 164 F CA -1.909 56.160 58.000 0.114 0.000 0.970 164 F CB 0.928 39.977 39.000 0.081 0.000 1.385 164 F HN -0.316 nan 8.300 nan 0.000 0.489 165 V N 3.323 123.301 119.914 0.107 0.000 2.408 165 V HA 0.224 4.344 4.120 0.001 0.000 0.267 165 V C 0.039 176.064 176.094 -0.115 0.000 1.047 165 V CA -0.455 61.790 62.300 -0.092 0.000 0.937 165 V CB 0.523 32.303 31.823 -0.072 0.000 0.999 165 V HN 0.566 nan 8.190 nan 0.000 0.472 166 L N 5.234 126.216 121.223 -0.402 0.000 2.456 166 L HA 0.211 4.551 4.340 0.001 0.000 0.272 166 L C 0.993 177.682 176.870 -0.302 0.000 1.189 166 L CA 0.987 55.551 54.840 -0.460 0.000 0.846 166 L CB 1.172 42.738 42.059 -0.822 0.000 1.111 166 L HN 0.928 nan 8.230 nan 0.000 0.475 167 S N 3.113 118.675 115.700 -0.230 0.000 2.669 167 S HA 0.438 4.908 4.470 0.001 0.000 0.270 167 S C -1.895 172.537 174.600 -0.280 0.000 1.225 167 S CA -1.062 57.038 58.200 -0.167 0.000 0.991 167 S CB 0.821 63.965 63.200 -0.093 0.000 0.987 167 S HN 0.504 nan 8.310 nan 0.000 0.552 168 P HA -0.089 nan 4.420 nan 0.000 0.216 168 P C 0.748 177.874 177.300 -0.289 0.000 1.150 168 P CA 1.245 64.200 63.100 -0.241 0.000 0.837 168 P CB -0.018 31.746 31.700 0.106 0.000 0.786 169 D N -0.545 119.754 120.400 -0.169 0.000 2.117 169 D HA -0.133 4.507 4.640 0.001 0.000 0.198 169 D C 1.814 178.002 176.300 -0.187 0.000 0.982 169 D CA 1.081 54.999 54.000 -0.136 0.000 0.828 169 D CB -0.231 40.524 40.800 -0.074 0.000 0.967 169 D HN 0.366 nan 8.370 nan 0.000 0.464 170 E N 0.782 120.841 120.200 -0.235 0.000 2.047 170 E HA -0.076 4.275 4.350 0.001 0.000 0.191 170 E C 2.434 178.786 176.600 -0.413 0.000 0.987 170 E CA 0.380 56.617 56.400 -0.272 0.000 0.799 170 E CB -0.037 29.490 29.700 -0.289 0.000 0.752 170 E HN 0.259 nan 8.360 nan 0.000 0.449 171 I N 2.028 122.248 120.570 -0.583 0.000 2.335 171 I HA -0.291 3.879 4.170 0.001 0.000 0.251 171 I C 2.490 178.293 176.117 -0.523 0.000 1.129 171 I CA 0.805 61.657 61.300 -0.747 0.000 1.402 171 I CB -0.400 36.824 38.000 -1.293 0.000 1.069 171 I HN 0.218 nan 8.210 nan 0.000 0.424 172 N N 0.580 119.043 118.700 -0.396 0.000 2.135 172 N HA -0.185 4.556 4.740 0.001 0.000 0.186 172 N C 2.034 177.482 175.510 -0.103 0.000 1.027 172 N CA 2.166 55.107 53.050 -0.182 0.000 0.849 172 N CB 0.012 38.430 38.487 -0.116 0.000 1.002 172 N HN 0.400 nan 8.380 nan 0.000 0.425 173 T N -0.284 114.198 114.554 -0.120 0.000 2.788 173 T HA -0.099 4.251 4.350 0.001 0.000 0.268 173 T C 2.128 176.792 174.700 -0.059 0.000 1.044 173 T CA 0.923 62.992 62.100 -0.053 0.000 1.139 173 T CB -0.429 68.442 68.868 0.005 0.000 0.867 173 T HN 0.078 nan 8.240 nan 0.000 0.454 174 I N 0.644 121.091 120.570 -0.205 0.000 2.151 174 I HA -0.084 4.086 4.170 0.001 0.000 0.243 174 I C 2.325 178.344 176.117 -0.163 0.000 1.080 174 I CA 1.429 62.530 61.300 -0.332 0.000 1.339 174 I CB -0.857 36.811 38.000 -0.554 0.000 1.039 174 I HN 0.314 nan 8.210 nan 0.000 0.409 175 Y N 0.508 120.613 120.300 -0.325 0.000 2.114 175 Y HA -0.214 4.337 4.550 0.001 0.000 0.284 175 Y C 2.173 177.914 175.900 -0.264 0.000 1.143 175 Y CA 1.485 59.318 58.100 -0.446 0.000 1.135 175 Y CB -0.465 37.789 38.460 -0.344 0.000 0.980 175 Y HN 0.031 nan 8.280 nan 0.000 0.499 176 L N 0.637 121.670 121.223 -0.317 0.000 2.549 176 L HA 0.148 4.489 4.340 0.001 0.000 0.229 176 L C 1.373 178.136 176.870 -0.178 0.000 1.158 176 L CA 1.385 56.031 54.840 -0.324 0.000 0.842 176 L CB -1.328 40.639 42.059 -0.154 0.000 0.952 176 L HN 0.520 nan 8.230 nan 0.000 0.452 177 G N -0.751 108.002 108.800 -0.079 0.000 2.452 177 G HA2 -0.081 3.879 3.960 0.001 0.000 0.275 177 G HA3 -0.081 3.879 3.960 0.001 0.000 0.275 177 G C 0.495 175.447 174.900 0.085 0.000 1.131 177 G CA -0.012 45.112 45.100 0.039 0.000 1.031 177 G HN 0.681 nan 8.290 nan 0.000 0.511 178 G N -0.069 108.832 108.800 0.167 0.000 2.613 178 G HA2 0.897 4.857 3.960 0.001 0.000 0.303 178 G HA3 0.897 4.857 3.960 0.001 0.000 0.303 178 G C -2.313 172.733 174.900 0.243 0.000 1.312 178 G CA -0.941 44.255 45.100 0.160 0.000 1.036 178 G HN 0.374 nan 8.290 nan 0.000 0.513 179 P HA 0.583 nan 4.420 nan 0.000 0.294 179 P C -1.461 175.954 177.300 0.190 0.000 1.294 179 P CA -0.341 62.779 63.100 0.033 0.000 0.827 179 P CB 1.304 33.009 31.700 0.009 0.000 0.992 180 F N -1.969 118.059 119.950 0.131 0.000 2.741 180 F HA 0.652 5.179 4.527 0.001 0.000 0.313 180 F C -1.120 174.808 175.800 0.212 0.000 1.153 180 F CA -1.115 57.005 58.000 0.200 0.000 0.931 180 F CB 0.868 40.038 39.000 0.282 0.000 1.335 180 F HN 0.109 nan 8.300 nan 0.000 0.460 181 S N 2.067 118.054 115.700 0.478 0.000 2.745 181 S HA 0.618 5.088 4.470 0.001 0.000 0.283 181 S C -2.749 172.049 174.600 0.331 0.000 1.170 181 S CA -1.106 57.269 58.200 0.292 0.000 1.119 181 S CB 1.010 64.324 63.200 0.189 0.000 1.035 181 S HN 0.421 nan 8.310 nan 0.000 0.483 182 P HA 0.293 nan 4.420 nan 0.000 0.272 182 P C -0.025 177.159 177.300 -0.193 0.000 1.240 182 P CA -0.314 62.400 63.100 -0.642 0.000 0.791 182 P CB 0.434 31.699 31.700 -0.725 0.000 0.978 183 N N -0.140 118.467 118.700 -0.155 0.000 2.305 183 N HA 0.097 4.837 4.740 0.001 0.000 0.248 183 N C -0.188 175.365 175.510 0.072 0.000 1.290 183 N CA -0.163 52.925 53.050 0.064 0.000 0.873 183 N CB -0.188 38.435 38.487 0.226 0.000 1.261 183 N HN 0.141 nan 8.380 nan 0.000 0.504 184 V N -0.834 119.084 119.914 0.007 0.000 3.889 184 V HA 0.383 4.504 4.120 0.001 0.000 0.184 184 V C -0.641 175.496 176.094 0.071 0.000 1.311 184 V CA 0.134 62.481 62.300 0.078 0.000 1.277 184 V CB 0.176 32.071 31.823 0.119 0.000 1.364 184 V HN 0.072 nan 8.190 nan 0.000 0.567 185 L N 2.348 123.584 121.223 0.023 0.000 2.333 185 L HA 0.629 4.970 4.340 0.001 0.000 0.280 185 L C -0.699 176.174 176.870 0.005 0.000 1.004 185 L CA 0.039 54.928 54.840 0.081 0.000 0.820 185 L CB 1.354 43.511 42.059 0.164 0.000 1.247 185 L HN 0.264 nan 8.230 nan 0.000 0.416 186 N N 2.543 121.290 118.700 0.079 0.000 2.491 186 N HA 0.076 4.816 4.740 0.001 0.000 0.274 186 N C 0.364 175.988 175.510 0.190 0.000 1.023 186 N CA -0.460 52.637 53.050 0.080 0.000 0.902 186 N CB 1.084 39.591 38.487 0.033 0.000 1.267 186 N HN 0.717 nan 8.380 nan 0.000 0.503 187 W N 4.316 125.635 121.300 0.031 0.000 2.468 187 W HA -0.037 4.623 4.660 0.001 0.000 0.262 187 W C 0.690 177.225 176.519 0.026 0.000 1.241 187 W CA 0.599 57.974 57.345 0.050 0.000 1.232 187 W CB 0.486 29.996 29.460 0.083 0.000 1.124 187 W HN 0.536 nan 8.180 nan 0.000 0.597 188 R N -0.320 120.234 120.500 0.090 0.000 2.276 188 R HA 0.096 4.436 4.340 0.001 0.000 0.196 188 R C 0.735 177.009 176.300 -0.044 0.000 0.961 188 R CA 0.739 56.830 56.100 -0.014 0.000 1.024 188 R CB 0.197 30.498 30.300 0.001 0.000 0.940 188 R HN -0.037 nan 8.270 nan 0.000 0.480 189 A N 1.270 124.080 122.820 -0.016 0.000 3.365 189 A HA 0.241 4.562 4.320 0.001 0.000 0.258 189 A C -0.774 176.826 177.584 0.025 0.000 0.964 189 A CA -0.570 51.465 52.037 -0.002 0.000 0.988 189 A CB 0.206 19.215 19.000 0.013 0.000 1.193 189 A HN 0.086 nan 8.150 nan 0.000 0.508 190 L N 0.383 121.604 121.223 -0.002 0.000 2.371 190 L HA 0.477 4.817 4.340 0.001 0.000 0.272 190 L C 0.279 177.261 176.870 0.188 0.000 1.124 190 L CA 0.396 55.284 54.840 0.080 0.000 0.816 190 L CB 0.899 42.913 42.059 -0.075 0.000 1.129 190 L HN 0.334 nan 8.230 nan 0.000 0.448 191 K N 4.290 124.819 120.400 0.214 0.000 2.521 191 K HA 0.381 4.701 4.320 0.001 0.000 0.248 191 K C -1.610 175.123 176.600 0.221 0.000 0.978 191 K CA -0.579 55.797 56.287 0.148 0.000 0.947 191 K CB 0.623 33.171 32.500 0.081 0.000 1.165 191 K HN 0.573 nan 8.250 nan 0.000 0.445 192 Y N -0.237 120.096 120.300 0.056 0.000 2.698 192 Y HA 0.656 5.206 4.550 0.001 0.000 0.332 192 Y C -1.163 174.749 175.900 0.020 0.000 1.119 192 Y CA -1.445 56.692 58.100 0.061 0.000 1.109 192 Y CB 1.296 39.827 38.460 0.118 0.000 1.308 192 Y HN 0.371 nan 8.280 nan 0.000 0.499 193 E N 1.010 121.235 120.200 0.042 0.000 2.287 193 E HA 0.550 4.901 4.350 0.001 0.000 0.274 193 E C -2.033 174.551 176.600 -0.027 0.000 0.896 193 E CA -0.708 55.648 56.400 -0.074 0.000 0.788 193 E CB 2.440 32.115 29.700 -0.041 0.000 1.244 193 E HN 0.654 nan 8.360 nan 0.000 0.408 194 V N 3.256 123.132 119.914 -0.064 0.000 2.644 194 V HA 0.381 4.501 4.120 0.001 0.000 0.295 194 V C -0.288 175.646 176.094 -0.266 0.000 1.053 194 V CA -0.306 61.906 62.300 -0.147 0.000 0.987 194 V CB 1.615 33.395 31.823 -0.072 0.000 1.006 194 V HN 0.675 nan 8.190 nan 0.000 0.472 195 Q N 1.673 121.222 119.800 -0.419 0.000 2.263 195 Q HA 0.605 4.946 4.340 0.001 0.000 0.262 195 Q C -0.208 175.580 176.000 -0.353 0.000 0.984 195 Q CA 0.748 56.268 55.803 -0.471 0.000 0.813 195 Q CB 1.663 29.851 28.738 -0.917 0.000 1.299 195 Q HN 1.254 nan 8.270 nan 0.000 0.428 196 G N 2.693 111.366 108.800 -0.211 0.000 2.482 196 G HA2 -0.230 3.731 3.960 0.001 0.000 0.214 196 G HA3 -0.230 3.731 3.960 0.001 0.000 0.214 196 G C -0.775 174.014 174.900 -0.185 0.000 1.271 196 G CA -0.250 44.770 45.100 -0.134 0.000 0.944 196 G HN 0.571 nan 8.290 nan 0.000 0.568 197 E N 0.054 120.177 120.200 -0.130 0.000 2.148 197 E HA 0.466 4.816 4.350 0.001 0.000 0.308 197 E C 0.108 176.511 176.600 -0.329 0.000 1.278 197 E CA 0.349 56.615 56.400 -0.223 0.000 1.368 197 E CB 0.294 29.989 29.700 -0.008 0.000 1.229 197 E HN 1.540 nan 8.360 nan 0.000 0.494 198 V N 2.575 122.137 119.914 -0.585 0.000 2.638 198 V HA 0.663 4.783 4.120 0.001 0.000 0.306 198 V C -1.367 174.317 176.094 -0.682 0.000 1.052 198 V CA -0.658 61.301 62.300 -0.569 0.000 0.885 198 V CB 0.756 32.269 31.823 -0.516 0.000 0.999 198 V HN 0.269 nan 8.190 nan 0.000 0.424 199 F N 2.174 122.059 119.950 -0.108 0.000 2.575 199 F HA 0.768 5.295 4.527 0.001 0.000 0.330 199 F C 0.593 176.406 175.800 0.022 0.000 1.056 199 F CA -0.827 57.159 58.000 -0.024 0.000 0.964 199 F CB 2.351 41.333 39.000 -0.029 0.000 1.258 199 F HN 0.407 nan 8.300 nan 0.000 0.484 200 T N 2.673 117.366 114.554 0.232 0.000 2.788 200 T HA 0.469 4.820 4.350 0.001 0.000 0.296 200 T C -0.392 174.335 174.700 0.045 0.000 1.009 200 T CA -0.791 61.370 62.100 0.102 0.000 0.949 200 T CB 0.632 69.537 68.868 0.062 0.000 0.946 200 T HN 0.217 nan 8.240 nan 0.000 0.453 201 K N 2.844 123.240 120.400 -0.007 0.000 2.433 201 K HA 0.590 4.911 4.320 0.001 0.000 0.252 201 K C -2.940 173.599 176.600 -0.102 0.000 1.015 201 K CA -2.738 53.520 56.287 -0.048 0.000 0.860 201 K CB 1.175 33.644 32.500 -0.051 0.000 1.359 201 K HN 0.160 nan 8.250 nan 0.000 0.452 202 P HA 0.044 nan 4.420 nan 0.000 0.271 202 P C -0.614 176.529 177.300 -0.261 0.000 1.216 202 P CA -0.145 62.860 63.100 -0.157 0.000 0.771 202 P CB 0.320 31.942 31.700 -0.129 0.000 0.864 203 Q N 2.226 121.800 119.800 -0.377 0.000 2.364 203 Q HA 0.094 4.434 4.340 0.001 0.000 0.267 203 Q C -0.138 175.435 176.000 -0.710 0.000 0.999 203 Q CA -0.085 55.253 55.803 -0.774 0.000 0.886 203 Q CB 0.325 28.439 28.738 -1.042 0.000 1.243 203 Q HN 0.290 nan 8.270 nan 0.000 0.415 204 L N 0.637 121.372 121.223 -0.813 0.000 2.307 204 L HA 0.117 4.458 4.340 0.001 0.000 0.211 204 L C 0.494 177.190 176.870 -0.291 0.000 1.099 204 L CA 0.294 54.903 54.840 -0.385 0.000 0.816 204 L CB -0.424 41.562 42.059 -0.123 0.000 0.952 204 L HN 0.711 nan 8.230 nan 0.000 0.455 205 W N 0.767 121.962 121.300 -0.175 0.000 2.202 205 W HA 0.556 5.216 4.660 0.001 0.000 0.332 205 W C -2.097 174.296 176.519 -0.210 0.000 1.263 205 W CA -2.435 54.761 57.345 -0.249 0.000 1.223 205 W CB -1.114 28.081 29.460 -0.442 0.000 1.128 205 W HN -0.271 nan 8.180 nan 0.000 0.573 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 206 P CB 0.000 31.692 31.700 -0.014 0.000 0.726