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 2zju_1_E DATA FIRST_RESID 0 DATA SEQUENCE AADRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWDSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.606 177.584 0.036 0.000 1.274 0 A CA 0.000 52.066 52.037 0.048 0.000 0.836 0 A CB 0.000 19.040 19.000 0.067 0.000 0.831 1 A N -0.218 122.626 122.820 0.040 0.000 2.506 1 A HA 0.669 4.989 4.320 0.000 0.000 0.305 1 A C -1.895 175.685 177.584 -0.007 0.000 1.166 1 A CA 0.277 52.317 52.037 0.005 0.000 0.638 1 A CB 0.296 19.288 19.000 -0.012 0.000 1.336 1 A HN 0.790 nan 8.150 nan 0.000 0.493 2 D N -1.583 118.793 120.400 -0.040 0.000 2.585 2 D HA 0.544 5.184 4.640 0.000 0.000 0.254 2 D C 0.527 176.770 176.300 -0.094 0.000 1.067 2 D CA -0.753 53.218 54.000 -0.048 0.000 1.090 2 D CB 0.655 41.432 40.800 -0.039 0.000 1.408 2 D HN 0.400 nan 8.370 nan 0.000 0.554 3 R N -0.348 120.101 120.500 -0.085 0.000 2.127 3 R HA -0.061 4.279 4.340 0.000 0.000 0.238 3 R C 1.874 178.101 176.300 -0.122 0.000 1.134 3 R CA 1.435 57.464 56.100 -0.118 0.000 0.975 3 R CB -0.523 29.732 30.300 -0.074 0.000 0.865 3 R HN 0.569 nan 8.270 nan 0.000 0.447 4 A N 1.451 124.221 122.820 -0.083 0.000 1.898 4 A HA -0.175 4.145 4.320 0.000 0.000 0.216 4 A C 1.595 179.146 177.584 -0.056 0.000 1.181 4 A CA 1.548 53.547 52.037 -0.063 0.000 0.620 4 A CB -0.236 18.732 19.000 -0.054 0.000 0.819 4 A HN 0.173 nan 8.150 nan 0.000 0.442 5 D N 0.197 120.552 120.400 -0.075 0.000 2.097 5 D HA -0.113 4.527 4.640 0.000 0.000 0.197 5 D C 1.953 178.195 176.300 -0.096 0.000 0.984 5 D CA 1.305 55.276 54.000 -0.049 0.000 0.826 5 D CB -0.381 40.382 40.800 -0.061 0.000 0.973 5 D HN 0.499 nan 8.370 nan 0.000 0.460 6 I N 0.738 121.150 120.570 -0.264 0.000 2.194 6 I HA -0.274 3.896 4.170 0.000 0.000 0.246 6 I C 2.495 178.388 176.117 -0.373 0.000 1.093 6 I CA 0.697 61.675 61.300 -0.537 0.000 1.355 6 I CB -0.178 37.274 38.000 -0.913 0.000 1.046 6 I HN -0.005 nan 8.210 nan 0.000 0.413 7 L N -0.377 120.718 121.223 -0.214 0.000 2.156 7 L HA -0.221 4.119 4.340 0.000 0.000 0.208 7 L C 2.440 179.290 176.870 -0.034 0.000 1.095 7 L CA 1.536 56.306 54.840 -0.116 0.000 0.770 7 L CB -0.607 41.412 42.059 -0.067 0.000 0.914 7 L HN 0.175 nan 8.230 nan 0.000 0.439 8 Y N 0.236 120.471 120.300 -0.108 0.000 2.200 8 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 8 Y C 2.391 178.260 175.900 -0.051 0.000 1.137 8 Y CA 1.835 59.895 58.100 -0.067 0.000 1.163 8 Y CB -0.257 38.167 38.460 -0.060 0.000 0.988 8 Y HN 0.309 nan 8.280 nan 0.000 0.518 9 N N 0.512 119.166 118.700 -0.077 0.000 2.188 9 N HA -0.175 4.565 4.740 0.000 0.000 0.184 9 N C 2.006 177.453 175.510 -0.106 0.000 1.018 9 N CA 1.819 54.804 53.050 -0.108 0.000 0.858 9 N CB -0.414 38.068 38.487 -0.009 0.000 0.989 9 N HN 0.436 nan 8.380 nan 0.000 0.426 10 I N 1.290 121.813 120.570 -0.078 0.000 2.127 10 I HA -0.248 3.923 4.170 0.000 0.000 0.241 10 I C 2.132 178.216 176.117 -0.055 0.000 1.075 10 I CA 1.212 62.499 61.300 -0.022 0.000 1.334 10 I CB -0.216 37.779 38.000 -0.009 0.000 1.040 10 I HN 0.034 nan 8.210 nan 0.000 0.405 11 R N 0.237 120.672 120.500 -0.108 0.000 2.293 11 R HA -0.146 4.195 4.340 0.000 0.000 0.219 11 R C 2.045 178.243 176.300 -0.170 0.000 1.091 11 R CA 0.724 56.753 56.100 -0.118 0.000 1.004 11 R CB -0.085 30.141 30.300 -0.124 0.000 0.865 11 R HN 0.424 nan 8.270 nan 0.000 0.469 12 Q N -1.070 118.589 119.800 -0.235 0.000 2.373 12 Q HA 0.003 4.343 4.340 0.000 0.000 0.210 12 Q C 1.889 177.828 176.000 -0.102 0.000 0.913 12 Q CA 1.590 57.260 55.803 -0.222 0.000 0.911 12 Q CB 0.762 29.301 28.738 -0.333 0.000 1.040 12 Q HN 0.430 nan 8.270 nan 0.000 0.521 13 T N -3.780 110.737 114.554 -0.062 0.000 3.018 13 T HA 0.156 4.506 4.350 0.000 0.000 0.246 13 T C 1.146 175.852 174.700 0.009 0.000 1.026 13 T CA 0.173 62.264 62.100 -0.015 0.000 1.081 13 T CB 0.095 68.970 68.868 0.012 0.000 0.970 13 T HN -0.004 nan 8.240 nan 0.000 0.475 14 S N 1.729 117.441 115.700 0.021 0.000 2.549 14 S HA 0.311 4.781 4.470 0.000 0.000 0.283 14 S C -0.130 174.501 174.600 0.051 0.000 1.320 14 S CA -0.566 57.668 58.200 0.056 0.000 1.058 14 S CB -0.050 63.196 63.200 0.076 0.000 0.882 14 S HN 0.313 nan 8.310 nan 0.000 0.498 15 R N 5.313 125.857 120.500 0.073 0.000 2.477 15 R HA 0.256 4.596 4.340 0.000 0.000 0.285 15 R C -1.959 174.425 176.300 0.140 0.000 1.415 15 R CA -2.091 54.051 56.100 0.070 0.000 1.446 15 R CB 0.959 31.278 30.300 0.031 0.000 1.110 15 R HN 0.563 nan 8.270 nan 0.000 0.590 16 P HA -0.151 nan 4.420 nan 0.000 0.220 16 P C 0.019 177.484 177.300 0.275 0.000 1.144 16 P CA 1.208 64.436 63.100 0.213 0.000 0.800 16 P CB 0.493 32.256 31.700 0.105 0.000 0.772 17 D N -0.786 119.734 120.400 0.200 0.000 2.363 17 D HA 0.122 4.762 4.640 0.000 0.000 0.214 17 D C 0.091 176.507 176.300 0.193 0.000 1.093 17 D CA 0.154 54.276 54.000 0.202 0.000 0.837 17 D CB 0.718 41.587 40.800 0.114 0.000 0.948 17 D HN 0.079 nan 8.370 nan 0.000 0.507 18 V N 2.022 122.017 119.914 0.135 0.000 2.407 18 V HA 0.267 4.387 4.120 0.000 0.000 0.291 18 V C 0.309 176.179 176.094 -0.373 0.000 1.018 18 V CA -1.075 61.200 62.300 -0.042 0.000 0.842 18 V CB 2.483 34.278 31.823 -0.048 0.000 0.996 18 V HN 0.003 nan 8.190 nan 0.000 0.426 19 I N 7.920 128.163 120.570 -0.544 0.000 2.668 19 I HA 0.155 4.325 4.170 0.000 0.000 0.285 19 I C -1.290 174.351 176.117 -0.794 0.000 1.168 19 I CA -1.141 59.463 61.300 -1.160 0.000 1.424 19 I CB 1.379 38.866 38.000 -0.854 0.000 1.377 19 I HN 0.512 nan 8.210 nan 0.000 0.560 20 P HA 0.031 nan 4.420 nan 0.000 0.225 20 P C -0.175 176.941 177.300 -0.306 0.000 1.768 20 P CA -0.316 62.534 63.100 -0.416 0.000 0.943 20 P CB -1.077 30.466 31.700 -0.262 0.000 1.936 21 T N -1.592 112.788 114.554 -0.291 0.000 3.162 21 T HA 0.083 4.433 4.350 0.000 0.000 0.264 21 T C 0.439 175.070 174.700 -0.114 0.000 0.959 21 T CA -0.493 61.492 62.100 -0.192 0.000 1.118 21 T CB -0.250 68.513 68.868 -0.174 0.000 0.979 21 T HN 0.041 nan 8.240 nan 0.000 0.679 22 Q N 3.826 123.576 119.800 -0.084 0.000 2.264 22 Q HA 0.115 4.455 4.340 0.000 0.000 0.296 22 Q C 0.829 176.803 176.000 -0.043 0.000 1.103 22 Q CA 0.777 56.550 55.803 -0.051 0.000 0.967 22 Q CB -0.059 28.660 28.738 -0.031 0.000 1.090 22 Q HN 0.888 nan 8.270 nan 0.000 0.379 23 R N 2.888 123.365 120.500 -0.038 0.000 4.063 23 R HA -0.266 4.074 4.340 0.000 0.000 0.274 23 R C -0.360 175.920 176.300 -0.034 0.000 0.242 23 R CA 1.209 57.291 56.100 -0.030 0.000 0.950 23 R CB -1.463 28.824 30.300 -0.021 0.000 1.029 23 R HN 0.722 nan 8.270 nan 0.000 0.546 24 D N 1.018 121.402 120.400 -0.027 0.000 2.563 24 D HA 0.109 4.750 4.640 0.000 0.000 0.237 24 D C -0.636 175.651 176.300 -0.022 0.000 1.282 24 D CA -0.125 53.860 54.000 -0.025 0.000 0.816 24 D CB 0.441 41.232 40.800 -0.015 0.000 1.066 24 D HN 0.266 nan 8.370 nan 0.000 0.501 25 R N 0.774 121.258 120.500 -0.026 0.000 2.536 25 R HA 0.531 4.871 4.340 0.000 0.000 0.279 25 R C -2.667 173.613 176.300 -0.034 0.000 1.001 25 R CA -1.554 54.534 56.100 -0.019 0.000 1.027 25 R CB 0.101 30.395 30.300 -0.011 0.000 1.096 25 R HN -0.115 nan 8.270 nan 0.000 0.502 26 P HA -0.001 nan 4.420 nan 0.000 0.270 26 P C -0.151 177.127 177.300 -0.037 0.000 1.223 26 P CA -0.362 62.715 63.100 -0.039 0.000 0.785 26 P CB 0.595 32.290 31.700 -0.009 0.000 0.923 27 V N 1.800 121.673 119.914 -0.067 0.000 2.508 27 V HA 0.219 4.339 4.120 0.000 0.000 0.281 27 V C 1.062 177.191 176.094 0.058 0.000 1.041 27 V CA -0.193 62.091 62.300 -0.026 0.000 1.016 27 V CB 0.245 32.005 31.823 -0.104 0.000 0.984 27 V HN 0.694 nan 8.190 nan 0.000 0.478 28 A N 6.075 128.953 122.820 0.096 0.000 2.415 28 A HA 0.569 4.889 4.320 0.000 0.000 0.309 28 A C -0.281 177.416 177.584 0.190 0.000 1.356 28 A CA -0.263 51.844 52.037 0.117 0.000 0.998 28 A CB -0.053 19.002 19.000 0.092 0.000 1.145 28 A HN 0.656 nan 8.150 nan 0.000 0.545 29 V N 2.953 122.977 119.914 0.184 0.000 2.394 29 V HA 0.365 4.485 4.120 0.000 0.000 0.282 29 V C 0.422 176.624 176.094 0.182 0.000 1.031 29 V CA -0.304 62.137 62.300 0.236 0.000 0.881 29 V CB 1.569 33.500 31.823 0.181 0.000 0.982 29 V HN 0.810 nan 8.190 nan 0.000 0.451 30 S N 3.712 119.531 115.700 0.198 0.000 2.462 30 S HA 0.727 5.197 4.470 0.000 0.000 0.294 30 S C -0.343 174.339 174.600 0.138 0.000 1.144 30 S CA -0.512 57.772 58.200 0.140 0.000 1.088 30 S CB 1.637 64.906 63.200 0.116 0.000 1.009 30 S HN 0.491 nan 8.310 nan 0.000 0.484 31 V N 2.120 122.092 119.914 0.097 0.000 2.735 31 V HA 0.867 4.987 4.120 0.000 0.000 0.310 31 V C -0.165 175.955 176.094 0.043 0.000 1.061 31 V CA -0.618 61.728 62.300 0.077 0.000 0.913 31 V CB 1.992 33.849 31.823 0.057 0.000 1.005 31 V HN 0.800 nan 8.190 nan 0.000 0.428 32 S N 3.378 119.097 115.700 0.031 0.000 2.535 32 S HA 0.731 5.201 4.470 0.000 0.000 0.272 32 S C -1.755 172.824 174.600 -0.035 0.000 1.149 32 S CA -0.547 57.654 58.200 0.002 0.000 0.888 32 S CB 1.247 64.470 63.200 0.039 0.000 1.110 32 S HN 0.621 nan 8.310 nan 0.000 0.463 33 L N 4.433 125.567 121.223 -0.148 0.000 2.319 33 L HA 0.573 4.913 4.340 0.000 0.000 0.281 33 L C -0.259 176.400 176.870 -0.352 0.000 1.005 33 L CA -0.812 53.832 54.840 -0.327 0.000 0.828 33 L CB 1.683 43.274 42.059 -0.780 0.000 1.227 33 L HN 0.474 nan 8.230 nan 0.000 0.415 34 K N 4.329 124.639 120.400 -0.150 0.000 2.244 34 K HA 0.316 4.636 4.320 0.000 0.000 0.263 34 K C -0.588 175.903 176.600 -0.182 0.000 1.103 34 K CA -0.457 55.790 56.287 -0.066 0.000 0.966 34 K CB 0.322 32.875 32.500 0.088 0.000 1.429 34 K HN 0.259 nan 8.250 nan 0.000 0.434 35 F N 2.674 122.647 119.950 0.038 0.000 2.593 35 F HA -0.112 4.415 4.527 -0.000 0.000 0.393 35 F C 1.763 177.621 175.800 0.096 0.000 1.037 35 F CA 0.160 58.219 58.000 0.098 0.000 1.195 35 F CB 0.191 39.242 39.000 0.085 0.000 1.034 35 F HN 0.346 nan 8.300 nan 0.000 0.552 36 I N 1.267 121.892 120.570 0.092 0.000 3.039 36 I HA 0.074 4.244 4.170 0.000 0.000 0.270 36 I C 0.690 176.643 176.117 -0.273 0.000 1.150 36 I CA 0.802 61.996 61.300 -0.177 0.000 1.448 36 I CB -0.526 37.240 38.000 -0.390 0.000 1.197 36 I HN 0.508 nan 8.210 nan 0.000 0.450 37 N N 0.029 118.671 118.700 -0.096 0.000 2.710 37 N HA 0.439 5.179 4.740 0.000 0.000 0.257 37 N C -1.581 173.995 175.510 0.109 0.000 1.327 37 N CA -0.372 52.528 53.050 -0.250 0.000 0.861 37 N CB 2.709 41.089 38.487 -0.177 0.000 1.532 37 N HN -0.150 nan 8.380 nan 0.000 0.499 38 I N 3.279 123.939 120.570 0.150 0.000 2.466 38 I HA 0.251 4.421 4.170 0.000 0.000 0.279 38 I C 1.022 177.253 176.117 0.190 0.000 1.033 38 I CA -0.317 61.060 61.300 0.129 0.000 1.123 38 I CB 1.534 39.557 38.000 0.039 0.000 1.237 38 I HN 0.442 nan 8.210 nan 0.000 0.460 39 L N 3.679 124.977 121.223 0.126 0.000 2.121 39 L HA 0.248 4.588 4.340 0.000 0.000 0.200 39 L C 0.822 177.812 176.870 0.200 0.000 1.077 39 L CA 0.817 55.752 54.840 0.158 0.000 0.766 39 L CB 0.046 42.162 42.059 0.095 0.000 0.931 39 L HN 0.512 nan 8.230 nan 0.000 0.452 40 E N -0.162 120.111 120.200 0.122 0.000 2.248 40 E HA 0.570 4.920 4.350 0.000 0.000 0.267 40 E C -1.582 175.054 176.600 0.060 0.000 0.877 40 E CA -0.425 56.051 56.400 0.126 0.000 0.759 40 E CB 2.431 32.185 29.700 0.091 0.000 1.182 40 E HN -0.206 nan 8.360 nan 0.000 0.418 41 V N 3.886 123.861 119.914 0.102 0.000 2.925 41 V HA 0.488 4.608 4.120 0.000 0.000 0.311 41 V C -0.908 175.250 176.094 0.107 0.000 1.104 41 V CA -0.952 61.379 62.300 0.052 0.000 0.954 41 V CB 2.236 34.014 31.823 -0.075 0.000 1.022 41 V HN 0.692 nan 8.190 nan 0.000 0.427 42 N N 2.142 120.891 118.700 0.083 0.000 2.594 42 N HA 0.199 4.939 4.740 0.000 0.000 0.280 42 N C 0.383 175.931 175.510 0.063 0.000 1.156 42 N CA -0.285 52.811 53.050 0.076 0.000 0.831 42 N CB 2.183 40.708 38.487 0.063 0.000 1.379 42 N HN 0.870 nan 8.380 nan 0.000 0.536 43 E N 2.792 123.028 120.200 0.060 0.000 2.268 43 E HA -0.006 4.344 4.350 0.000 0.000 0.195 43 E C 1.189 177.810 176.600 0.034 0.000 0.995 43 E CA 0.774 57.198 56.400 0.040 0.000 0.836 43 E CB 0.354 30.072 29.700 0.030 0.000 0.763 43 E HN 0.677 nan 8.360 nan 0.000 0.491 44 I N 0.180 120.772 120.570 0.037 0.000 2.277 44 I HA -0.185 3.985 4.170 0.000 0.000 0.243 44 I C 2.538 178.674 176.117 0.031 0.000 1.094 44 I CA 1.551 62.869 61.300 0.031 0.000 1.393 44 I CB -0.093 37.925 38.000 0.030 0.000 1.078 44 I HN 0.192 nan 8.210 nan 0.000 0.417 45 T N -3.044 111.531 114.554 0.036 0.000 3.081 45 T HA 0.090 4.440 4.350 0.000 0.000 0.250 45 T C 0.778 175.502 174.700 0.041 0.000 1.100 45 T CA -0.134 61.987 62.100 0.035 0.000 1.038 45 T CB -0.119 68.769 68.868 0.034 0.000 0.962 45 T HN 0.267 nan 8.240 nan 0.000 0.516 46 N N 2.053 120.781 118.700 0.046 0.000 2.746 46 N HA -0.120 4.620 4.740 0.000 0.000 0.250 46 N C -1.085 174.466 175.510 0.069 0.000 1.055 46 N CA 0.774 53.857 53.050 0.055 0.000 0.699 46 N CB -1.160 37.357 38.487 0.049 0.000 0.919 46 N HN 0.759 nan 8.380 nan 0.000 0.548 47 E N -0.446 119.795 120.200 0.069 0.000 2.266 47 E HA 0.642 4.992 4.350 0.000 0.000 0.268 47 E C -0.109 176.537 176.600 0.077 0.000 0.879 47 E CA -0.984 55.462 56.400 0.075 0.000 0.762 47 E CB 2.389 32.122 29.700 0.055 0.000 1.199 47 E HN 0.140 nan 8.360 nan 0.000 0.422 48 V N -1.098 118.875 119.914 0.099 0.000 2.962 48 V HA 0.594 4.715 4.120 0.000 0.000 0.313 48 V C -0.903 175.258 176.094 0.111 0.000 1.099 48 V CA -0.908 61.434 62.300 0.071 0.000 0.971 48 V CB 2.226 34.060 31.823 0.019 0.000 1.028 48 V HN 0.618 nan 8.190 nan 0.000 0.430 49 D N 1.788 122.233 120.400 0.075 0.000 2.440 49 D HA 0.643 5.283 4.640 0.000 0.000 0.239 49 D C -1.080 175.296 176.300 0.127 0.000 1.084 49 D CA 0.043 54.102 54.000 0.098 0.000 0.843 49 D CB 1.854 42.692 40.800 0.063 0.000 1.097 49 D HN 0.562 nan 8.370 nan 0.000 0.531 50 V N 2.988 123.053 119.914 0.251 0.000 2.823 50 V HA 0.483 4.603 4.120 0.000 0.000 0.312 50 V C 0.059 176.353 176.094 0.332 0.000 1.072 50 V CA -0.893 61.592 62.300 0.308 0.000 0.937 50 V CB 2.288 34.363 31.823 0.420 0.000 1.013 50 V HN 0.294 nan 8.190 nan 0.000 0.430 51 V N 4.895 124.961 119.914 0.253 0.000 2.459 51 V HA 0.739 4.859 4.120 0.000 0.000 0.295 51 V C -0.595 175.594 176.094 0.159 0.000 1.029 51 V CA -0.392 61.961 62.300 0.088 0.000 0.874 51 V CB 1.068 32.899 31.823 0.012 0.000 0.985 51 V HN 0.844 nan 8.190 nan 0.000 0.438 52 F N 1.921 121.871 119.950 0.001 0.000 2.719 52 F HA 0.730 5.257 4.527 0.000 0.000 0.309 52 F C -1.796 174.007 175.800 0.004 0.000 1.138 52 F CA -1.450 56.464 58.000 -0.144 0.000 0.943 52 F CB 1.125 39.945 39.000 -0.299 0.000 1.304 52 F HN 0.317 nan 8.300 nan 0.000 0.445 53 W N 2.343 123.678 121.300 0.058 0.000 2.351 53 W HA 0.471 5.131 4.660 -0.000 0.000 0.311 53 W C -0.265 176.303 176.519 0.082 0.000 1.168 53 W CA -0.823 56.496 57.345 -0.043 0.000 1.200 53 W CB 1.383 30.779 29.460 -0.106 0.000 1.221 53 W HN 0.723 nan 8.180 nan 0.000 0.519 54 Q N 2.706 122.657 119.800 0.251 0.000 2.636 54 Q HA 0.141 4.481 4.340 0.000 0.000 0.233 54 Q C -0.159 175.889 176.000 0.080 0.000 1.143 54 Q CA -0.196 55.729 55.803 0.202 0.000 0.969 54 Q CB 0.294 29.172 28.738 0.234 0.000 1.185 54 Q HN 0.396 nan 8.270 nan 0.000 0.546 55 Q N 1.797 121.651 119.800 0.089 0.000 2.242 55 Q HA 0.038 4.378 4.340 0.000 0.000 0.284 55 Q C -0.662 175.397 176.000 0.098 0.000 1.130 55 Q CA 0.614 56.456 55.803 0.064 0.000 0.940 55 Q CB 0.376 29.160 28.738 0.075 0.000 1.146 55 Q HN 0.365 nan 8.270 nan 0.000 0.388 56 T N 2.271 116.907 114.554 0.136 0.000 2.824 56 T HA 0.546 4.896 4.350 0.000 0.000 0.282 56 T C -0.168 174.713 174.700 0.302 0.000 0.993 56 T CA -0.820 61.441 62.100 0.268 0.000 0.967 56 T CB 1.497 70.593 68.868 0.380 0.000 0.960 56 T HN 0.635 nan 8.240 nan 0.000 0.441 57 T N 0.329 115.076 114.554 0.322 0.000 2.909 57 T HA 0.842 5.192 4.350 0.000 0.000 0.299 57 T C -1.293 173.639 174.700 0.386 0.000 1.073 57 T CA -1.030 61.171 62.100 0.169 0.000 0.999 57 T CB 1.691 70.590 68.868 0.052 0.000 1.098 57 T HN 0.917 nan 8.240 nan 0.000 0.477 58 W N 0.083 121.440 121.300 0.095 0.000 2.826 58 W HA 0.786 5.446 4.660 -0.000 0.000 0.410 58 W C -1.583 174.990 176.519 0.091 0.000 1.128 58 W CA -0.932 56.480 57.345 0.111 0.000 1.176 58 W CB 0.755 30.330 29.460 0.192 0.000 1.475 58 W HN 0.792 nan 8.180 nan 0.000 0.588 59 S N 0.824 116.694 115.700 0.284 0.000 2.513 59 S HA 0.495 4.965 4.470 0.000 0.000 0.299 59 S C -1.822 172.918 174.600 0.233 0.000 1.087 59 S CA -0.421 57.847 58.200 0.113 0.000 1.012 59 S CB 1.281 64.521 63.200 0.067 0.000 1.044 59 S HN 0.545 nan 8.310 nan 0.000 0.485 60 D N 2.661 123.134 120.400 0.121 0.000 2.364 60 D HA 0.286 4.926 4.640 0.000 0.000 0.251 60 D C 0.951 177.283 176.300 0.053 0.000 1.282 60 D CA -0.393 53.689 54.000 0.138 0.000 0.927 60 D CB 0.625 41.572 40.800 0.245 0.000 1.267 60 D HN 0.535 nan 8.370 nan 0.000 0.531 61 R N 0.445 120.959 120.500 0.023 0.000 2.127 61 R HA -0.106 4.234 4.340 0.000 0.000 0.238 61 R C 1.875 178.183 176.300 0.014 0.000 1.134 61 R CA 1.665 57.765 56.100 -0.001 0.000 0.975 61 R CB -0.843 29.452 30.300 -0.009 0.000 0.865 61 R HN 0.509 nan 8.270 nan 0.000 0.447 62 T N -0.589 113.982 114.554 0.028 0.000 2.897 62 T HA -0.070 4.280 4.350 0.000 0.000 0.271 62 T C 1.929 176.673 174.700 0.073 0.000 1.084 62 T CA 0.956 63.079 62.100 0.039 0.000 1.123 62 T CB -0.259 68.628 68.868 0.031 0.000 0.865 62 T HN 0.203 nan 8.240 nan 0.000 0.496 63 L N 0.702 121.983 121.223 0.096 0.000 2.509 63 L HA 0.418 4.758 4.340 0.000 0.000 0.222 63 L C 1.837 178.846 176.870 0.232 0.000 1.123 63 L CA -0.198 54.746 54.840 0.172 0.000 0.856 63 L CB -0.796 41.377 42.059 0.189 0.000 0.985 63 L HN 0.287 nan 8.230 nan 0.000 0.456 64 A N 0.917 123.780 122.820 0.073 0.000 2.555 64 A HA 0.183 4.503 4.320 0.000 0.000 0.233 64 A C -0.613 177.057 177.584 0.144 0.000 1.060 64 A CA 0.307 52.318 52.037 -0.044 0.000 0.759 64 A CB -0.204 18.742 19.000 -0.089 0.000 0.995 64 A HN 0.445 nan 8.150 nan 0.000 0.506 65 W N 0.356 121.659 121.300 0.005 0.000 3.137 65 W HA 0.553 5.213 4.660 0.000 0.000 0.324 65 W C -1.160 175.368 176.519 0.015 0.000 1.253 65 W CA -1.046 56.306 57.345 0.012 0.000 1.183 65 W CB 0.675 30.145 29.460 0.015 0.000 1.424 65 W HN 0.547 nan 8.180 nan 0.000 0.566 66 D N 1.430 122.000 120.400 0.283 0.000 2.401 66 D HA 0.140 4.780 4.640 0.000 0.000 0.254 66 D C 0.741 177.220 176.300 0.298 0.000 1.192 66 D CA 0.859 54.971 54.000 0.186 0.000 0.885 66 D CB 1.239 42.134 40.800 0.159 0.000 1.147 66 D HN 0.529 nan 8.370 nan 0.000 0.478 67 S N 0.723 116.514 115.700 0.151 0.000 2.730 67 S HA -0.014 4.456 4.470 0.000 0.000 0.244 67 S C 1.573 176.250 174.600 0.127 0.000 1.022 67 S CA 0.131 58.447 58.200 0.192 0.000 1.014 67 S CB 0.039 63.292 63.200 0.089 0.000 0.963 67 S HN 0.328 nan 8.310 nan 0.000 0.540 68 S N 1.478 117.264 115.700 0.144 0.000 2.400 68 S HA -0.131 4.339 4.470 0.000 0.000 0.232 68 S C 0.706 175.353 174.600 0.079 0.000 1.025 68 S CA 1.178 59.469 58.200 0.151 0.000 0.993 68 S CB -0.652 62.712 63.200 0.273 0.000 0.808 68 S HN 0.740 nan 8.310 nan 0.000 0.478 69 H N 0.143 119.247 119.070 0.057 0.000 2.767 69 H HA 0.624 5.180 4.556 0.000 0.000 0.235 69 H C -0.701 174.663 175.328 0.061 0.000 1.256 69 H CA -0.356 55.722 56.048 0.049 0.000 0.957 69 H CB 0.650 30.434 29.762 0.037 0.000 2.117 69 H HN 0.209 nan 8.280 nan 0.000 0.602 70 S N 0.201 115.999 115.700 0.162 0.000 2.570 70 S HA 0.377 4.847 4.470 0.000 0.000 0.270 70 S C -2.799 171.904 174.600 0.172 0.000 1.149 70 S CA -1.313 56.977 58.200 0.150 0.000 0.837 70 S CB 2.139 65.442 63.200 0.172 0.000 1.124 70 S HN -0.076 nan 8.310 nan 0.000 0.465 71 P HA 0.084 nan 4.420 nan 0.000 0.262 71 P C -0.087 177.429 177.300 0.360 0.000 1.182 71 P CA 0.207 63.408 63.100 0.169 0.000 0.761 71 P CB 0.248 32.005 31.700 0.096 0.000 0.795 72 D N 2.551 123.108 120.400 0.261 0.000 2.342 72 D HA 0.001 4.641 4.640 0.000 0.000 0.221 72 D C -0.106 176.331 176.300 0.229 0.000 1.101 72 D CA 0.294 54.429 54.000 0.226 0.000 0.837 72 D CB 0.393 41.209 40.800 0.027 0.000 0.938 72 D HN 0.391 nan 8.370 nan 0.000 0.508 73 Q N 0.201 120.189 119.800 0.312 0.000 2.295 73 Q HA 0.433 4.773 4.340 0.000 0.000 0.268 73 Q C -1.336 174.791 176.000 0.211 0.000 1.010 73 Q CA -0.840 55.110 55.803 0.246 0.000 0.856 73 Q CB 3.128 31.925 28.738 0.099 0.000 1.349 73 Q HN 0.125 nan 8.270 nan 0.000 0.412 74 V N -1.456 118.581 119.914 0.205 0.000 3.130 74 V HA 0.754 4.874 4.120 0.000 0.000 0.310 74 V C -0.589 175.539 176.094 0.056 0.000 1.158 74 V CA -0.808 61.539 62.300 0.080 0.000 1.029 74 V CB 2.245 34.056 31.823 -0.020 0.000 1.057 74 V HN 0.630 nan 8.190 nan 0.000 0.436 75 S N 1.124 116.834 115.700 0.018 0.000 2.457 75 S HA 0.818 5.288 4.470 0.000 0.000 0.289 75 S C -0.431 174.170 174.600 0.002 0.000 1.163 75 S CA -0.480 57.727 58.200 0.011 0.000 1.078 75 S CB 1.307 64.508 63.200 0.002 0.000 0.987 75 S HN 0.795 nan 8.310 nan 0.000 0.482 76 V N 4.951 124.868 119.914 0.004 0.000 2.789 76 V HA 0.447 4.567 4.120 0.000 0.000 0.311 76 V C -2.567 173.515 176.094 -0.020 0.000 1.073 76 V CA -2.341 59.956 62.300 -0.005 0.000 0.921 76 V CB 2.047 33.875 31.823 0.009 0.000 1.009 76 V HN 0.565 nan 8.190 nan 0.000 0.426 77 P HA 0.264 nan 4.420 nan 0.000 0.271 77 P C 1.182 178.437 177.300 -0.075 0.000 1.216 77 P CA -0.179 62.894 63.100 -0.045 0.000 0.771 77 P CB 0.495 32.177 31.700 -0.030 0.000 0.864 78 I N 0.886 121.365 120.570 -0.152 0.000 2.335 78 I HA -0.230 3.940 4.170 0.000 0.000 0.251 78 I C 1.448 177.496 176.117 -0.115 0.000 1.129 78 I CA 1.753 62.928 61.300 -0.209 0.000 1.402 78 I CB -1.101 36.626 38.000 -0.455 0.000 1.069 78 I HN 0.196 nan 8.210 nan 0.000 0.424 79 S N 0.280 115.929 115.700 -0.084 0.000 2.537 79 S HA -0.034 4.436 4.470 0.000 0.000 0.240 79 S C 1.700 176.288 174.600 -0.019 0.000 0.981 79 S CA 1.097 59.268 58.200 -0.049 0.000 0.948 79 S CB -0.460 62.718 63.200 -0.037 0.000 0.759 79 S HN 0.544 nan 8.310 nan 0.000 0.531 80 S N 0.403 116.096 115.700 -0.012 0.000 2.511 80 S HA 0.440 4.910 4.470 0.000 0.000 0.214 80 S C 0.312 174.942 174.600 0.049 0.000 0.997 80 S CA -0.295 57.913 58.200 0.012 0.000 0.908 80 S CB 0.021 63.223 63.200 0.004 0.000 0.803 80 S HN 0.396 nan 8.310 nan 0.000 0.504 81 L N -0.042 121.217 121.223 0.061 0.000 2.319 81 L HA 0.563 4.903 4.340 0.000 0.000 0.267 81 L C -0.615 176.360 176.870 0.176 0.000 1.011 81 L CA -1.036 53.895 54.840 0.151 0.000 0.818 81 L CB 1.021 43.190 42.059 0.182 0.000 1.316 81 L HN 0.298 nan 8.230 nan 0.000 0.432 82 W N 2.084 123.444 121.300 0.101 0.000 2.218 82 W HA 0.547 5.208 4.660 0.000 0.000 0.326 82 W C -1.188 175.329 176.519 -0.004 0.000 1.276 82 W CA -0.148 57.213 57.345 0.027 0.000 1.210 82 W CB 0.806 30.271 29.460 0.007 0.000 1.143 82 W HN 0.080 nan 8.180 nan 0.000 0.563 83 V N 7.471 126.677 119.914 -1.181 0.000 2.841 83 V HA 0.351 4.471 4.120 0.000 0.000 0.310 83 V C -2.034 172.916 176.094 -1.907 0.000 1.090 83 V CA -2.224 59.295 62.300 -1.302 0.000 0.930 83 V CB 1.957 33.423 31.823 -0.595 0.000 1.014 83 V HN 0.473 nan 8.190 nan 0.000 0.425 84 P HA 0.131 nan 4.420 nan 0.000 0.268 84 P C -0.433 176.578 177.300 -0.481 0.000 1.204 84 P CA -0.136 62.317 63.100 -1.079 0.000 0.768 84 P CB 0.325 31.608 31.700 -0.694 0.000 0.842 85 D N 4.109 124.412 120.400 -0.162 0.000 3.032 85 D HA 0.017 4.657 4.640 0.000 0.000 0.241 85 D C 0.035 176.375 176.300 0.067 0.000 1.196 85 D CA 0.009 54.005 54.000 -0.007 0.000 0.927 85 D CB -0.590 40.292 40.800 0.137 0.000 1.129 85 D HN 0.258 nan 8.370 nan 0.000 0.458 86 L N 0.278 121.503 121.223 0.004 0.000 2.483 86 L HA 0.367 4.707 4.340 0.000 0.000 0.275 86 L C 0.610 177.498 176.870 0.029 0.000 1.220 86 L CA -0.117 54.744 54.840 0.036 0.000 0.833 86 L CB 0.462 42.531 42.059 0.016 0.000 1.102 86 L HN 0.288 nan 8.230 nan 0.000 0.490 87 A N 1.950 124.776 122.820 0.009 0.000 2.488 87 A HA 0.698 5.018 4.320 0.000 0.000 0.295 87 A C -0.575 176.947 177.584 -0.104 0.000 1.045 87 A CA -0.476 51.537 52.037 -0.039 0.000 0.703 87 A CB 1.399 20.366 19.000 -0.054 0.000 1.271 87 A HN 0.756 nan 8.150 nan 0.000 0.400 88 A N 1.649 124.471 122.820 0.002 0.000 2.396 88 A HA 0.522 4.842 4.320 0.000 0.000 0.279 88 A C 0.389 178.050 177.584 0.128 0.000 1.165 88 A CA -0.161 51.935 52.037 0.098 0.000 0.824 88 A CB -0.506 18.764 19.000 0.450 0.000 1.100 88 A HN 0.908 nan 8.150 nan 0.000 0.516 89 Y N 2.046 122.474 120.300 0.213 0.000 2.181 89 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 89 Y C 2.019 178.022 175.900 0.172 0.000 1.146 89 Y CA 1.341 59.569 58.100 0.213 0.000 1.164 89 Y CB 0.063 38.657 38.460 0.224 0.000 0.982 89 Y HN 0.846 nan 8.280 nan 0.000 0.515 90 N N 0.590 119.508 118.700 0.363 0.000 2.276 90 N HA 0.149 4.889 4.740 0.000 0.000 0.212 90 N C -0.244 175.421 175.510 0.258 0.000 1.127 90 N CA 0.262 53.482 53.050 0.284 0.000 0.834 90 N CB -0.200 38.450 38.487 0.271 0.000 1.014 90 N HN 0.042 nan 8.380 nan 0.000 0.491 91 A N 1.218 124.135 122.820 0.163 0.000 2.440 91 A HA 0.405 4.725 4.320 0.000 0.000 0.251 91 A C 1.113 178.617 177.584 -0.132 0.000 1.089 91 A CA -0.642 51.297 52.037 -0.163 0.000 0.779 91 A CB -0.122 18.733 19.000 -0.243 0.000 1.022 91 A HN 0.498 nan 8.150 nan 0.000 0.492 92 I N 0.520 120.981 120.570 -0.183 0.000 3.927 92 I HA 0.334 4.504 4.170 0.000 0.000 0.332 92 I C 0.260 176.302 176.117 -0.125 0.000 1.485 92 I CA 0.214 61.452 61.300 -0.103 0.000 1.131 92 I CB -0.287 37.684 38.000 -0.049 0.000 1.092 92 I HN 0.456 nan 8.210 nan 0.000 0.410 93 S N 1.040 116.630 115.700 -0.184 0.000 2.537 93 S HA 0.407 4.877 4.470 0.000 0.000 0.271 93 S C -0.649 173.847 174.600 -0.173 0.000 1.148 93 S CA -0.977 57.130 58.200 -0.154 0.000 0.868 93 S CB 1.823 64.936 63.200 -0.144 0.000 1.115 93 S HN 0.370 nan 8.310 nan 0.000 0.461 94 K N 1.668 121.990 120.400 -0.131 0.000 2.355 94 K HA 0.357 4.677 4.320 0.000 0.000 0.270 94 K C -2.496 174.034 176.600 -0.116 0.000 1.003 94 K CA -1.221 54.992 56.287 -0.124 0.000 0.957 94 K CB -0.421 32.019 32.500 -0.101 0.000 0.939 94 K HN 0.475 nan 8.250 nan 0.000 0.482 95 P HA -0.040 nan 4.420 nan 0.000 0.267 95 P C -1.017 176.236 177.300 -0.077 0.000 1.205 95 P CA 0.242 63.293 63.100 -0.081 0.000 0.765 95 P CB 0.623 32.300 31.700 -0.039 0.000 0.828 96 E N 3.363 123.510 120.200 -0.088 0.000 2.063 96 E HA 0.252 4.602 4.350 0.000 0.000 0.265 96 E C -0.821 175.731 176.600 -0.080 0.000 0.919 96 E CA -0.833 55.523 56.400 -0.072 0.000 0.756 96 E CB 0.597 30.258 29.700 -0.064 0.000 1.120 96 E HN 0.129 nan 8.360 nan 0.000 0.414 97 V N 6.910 126.788 119.914 -0.060 0.000 2.450 97 V HA -0.039 4.081 4.120 0.000 0.000 0.281 97 V C 1.334 177.401 176.094 -0.046 0.000 1.019 97 V CA 0.376 62.643 62.300 -0.056 0.000 1.062 97 V CB 0.617 32.433 31.823 -0.011 0.000 0.979 97 V HN 0.842 nan 8.190 nan 0.000 0.477 98 L N 3.861 125.051 121.223 -0.056 0.000 2.249 98 L HA 0.083 4.423 4.340 0.000 0.000 0.207 98 L C 1.396 178.247 176.870 -0.032 0.000 1.090 98 L CA 0.591 55.410 54.840 -0.036 0.000 0.802 98 L CB -0.233 41.811 42.059 -0.025 0.000 0.947 98 L HN 0.823 nan 8.230 nan 0.000 0.453 99 T N -2.791 111.734 114.554 -0.049 0.000 2.944 99 T HA 0.457 4.807 4.350 0.000 0.000 0.284 99 T C -2.527 172.160 174.700 -0.023 0.000 1.010 99 T CA -2.063 60.004 62.100 -0.056 0.000 1.025 99 T CB 1.058 69.855 68.868 -0.118 0.000 1.079 99 T HN -0.230 nan 8.240 nan 0.000 0.516 100 P HA 0.109 nan 4.420 nan 0.000 0.262 100 P C -0.370 176.971 177.300 0.068 0.000 1.182 100 P CA 0.037 63.144 63.100 0.012 0.000 0.761 100 P CB 0.103 31.801 31.700 -0.004 0.000 0.795 101 Q N 2.526 122.380 119.800 0.090 0.000 3.159 101 Q HA 0.194 4.535 4.340 0.000 0.000 0.280 101 Q C -0.423 175.634 176.000 0.095 0.000 1.403 101 Q CA 0.109 56.013 55.803 0.169 0.000 0.957 101 Q CB -0.378 28.410 28.738 0.083 0.000 1.729 101 Q HN 0.424 nan 8.270 nan 0.000 0.551 102 L N 0.668 121.994 121.223 0.171 0.000 2.362 102 L HA 0.739 5.079 4.340 0.000 0.000 0.275 102 L C -0.359 176.608 176.870 0.163 0.000 0.998 102 L CA -0.908 53.981 54.840 0.083 0.000 0.820 102 L CB 1.728 43.813 42.059 0.044 0.000 1.270 102 L HN 0.284 nan 8.230 nan 0.000 0.415 103 A N 2.811 125.663 122.820 0.053 0.000 2.311 103 A HA 0.827 5.147 4.320 0.000 0.000 0.334 103 A C -0.719 176.884 177.584 0.032 0.000 1.139 103 A CA -0.594 51.494 52.037 0.086 0.000 0.830 103 A CB 1.458 20.446 19.000 -0.019 0.000 1.234 103 A HN 0.687 nan 8.150 nan 0.000 0.483 104 R N 0.482 120.986 120.500 0.008 0.000 2.338 104 R HA 0.601 4.941 4.340 0.000 0.000 0.317 104 R C -1.528 174.753 176.300 -0.032 0.000 0.968 104 R CA -0.079 56.017 56.100 -0.006 0.000 0.849 104 R CB 1.184 31.472 30.300 -0.019 0.000 1.128 104 R HN 0.463 nan 8.270 nan 0.000 0.448 105 V N 5.140 125.078 119.914 0.041 0.000 2.604 105 V HA 0.515 4.635 4.120 0.000 0.000 0.305 105 V C -0.417 175.749 176.094 0.120 0.000 1.043 105 V CA -0.805 61.534 62.300 0.065 0.000 0.888 105 V CB 2.008 33.942 31.823 0.186 0.000 0.995 105 V HN 0.534 nan 8.190 nan 0.000 0.429 106 V N 2.981 122.848 119.914 -0.078 0.000 2.975 106 V HA 0.318 4.438 4.120 0.000 0.000 0.318 106 V C 1.415 177.088 176.094 -0.701 0.000 1.077 106 V CA 0.300 62.468 62.300 -0.219 0.000 1.000 106 V CB 1.918 33.630 31.823 -0.185 0.000 1.066 106 V HN 1.041 nan 8.190 nan 0.000 0.452 107 S N 1.501 116.621 115.700 -0.966 0.000 2.383 107 S HA -0.218 4.252 4.470 0.000 0.000 0.229 107 S C 1.189 175.289 174.600 -0.833 0.000 1.030 107 S CA 1.655 58.935 58.200 -1.533 0.000 1.002 107 S CB -0.592 62.003 63.200 -1.008 0.000 0.829 107 S HN 0.972 nan 8.310 nan 0.000 0.467 108 D N 0.892 121.006 120.400 -0.476 0.000 2.371 108 D HA 0.230 4.870 4.640 0.000 0.000 0.234 108 D C 1.379 177.539 176.300 -0.234 0.000 1.049 108 D CA 0.636 54.464 54.000 -0.287 0.000 0.907 108 D CB -0.933 39.751 40.800 -0.192 0.000 0.891 108 D HN 0.681 nan 8.370 nan 0.000 0.531 109 G N -0.028 108.598 108.800 -0.290 0.000 2.176 109 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 109 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 109 G C -0.030 174.781 174.900 -0.148 0.000 0.979 109 G CA 0.094 45.097 45.100 -0.163 0.000 0.641 109 G HN 0.544 nan 8.290 nan 0.000 0.530 110 E N 0.587 120.677 120.200 -0.183 0.000 2.290 110 E HA 0.435 4.785 4.350 0.000 0.000 0.277 110 E C -0.097 176.339 176.600 -0.273 0.000 1.035 110 E CA -0.221 56.061 56.400 -0.196 0.000 0.873 110 E CB 0.933 30.540 29.700 -0.155 0.000 1.029 110 E HN 0.186 nan 8.360 nan 0.000 0.419 111 V N 5.612 125.237 119.914 -0.482 0.000 2.581 111 V HA 0.437 4.557 4.120 0.000 0.000 0.303 111 V C -0.448 175.212 176.094 -0.723 0.000 1.041 111 V CA -0.921 60.968 62.300 -0.684 0.000 0.907 111 V CB 1.511 32.646 31.823 -1.147 0.000 0.994 111 V HN 0.575 nan 8.190 nan 0.000 0.442 112 L N 4.679 125.641 121.223 -0.434 0.000 2.436 112 L HA 0.712 5.052 4.340 0.000 0.000 0.268 112 L C -1.758 175.096 176.870 -0.027 0.000 0.974 112 L CA -0.427 54.280 54.840 -0.223 0.000 0.826 112 L CB 1.843 43.830 42.059 -0.120 0.000 1.291 112 L HN 0.654 nan 8.230 nan 0.000 0.406 113 Y N 5.878 126.139 120.300 -0.065 0.000 2.331 113 Y HA 0.636 5.186 4.550 -0.000 0.000 0.326 113 Y C -1.392 174.526 175.900 0.030 0.000 1.020 113 Y CA -1.188 56.924 58.100 0.020 0.000 1.136 113 Y CB 1.861 40.416 38.460 0.158 0.000 1.157 113 Y HN 0.733 nan 8.280 nan 0.000 0.444 114 M N 10.417 129.809 119.600 -0.347 0.000 1.986 114 M HA 0.395 4.875 4.480 0.000 0.000 0.247 114 M C -3.015 172.974 176.300 -0.519 0.000 0.851 114 M CA -1.610 53.467 55.300 -0.371 0.000 0.785 114 M CB 0.977 33.430 32.600 -0.245 0.000 1.554 114 M HN 0.390 nan 8.290 nan 0.000 0.361 115 P HA 0.222 nan 4.420 nan 0.000 0.286 115 P C -0.811 176.341 177.300 -0.246 0.000 1.261 115 P CA -0.284 62.525 63.100 -0.485 0.000 0.821 115 P CB 1.651 33.012 31.700 -0.565 0.000 1.013 116 S N 2.341 117.947 115.700 -0.157 0.000 2.499 116 S HA 0.434 4.904 4.470 0.000 0.000 0.275 116 S C -0.114 174.404 174.600 -0.138 0.000 1.257 116 S CA -0.570 57.665 58.200 0.058 0.000 1.050 116 S CB -0.703 62.592 63.200 0.158 0.000 0.937 116 S HN 0.265 nan 8.310 nan 0.000 0.490 117 I N 4.172 124.525 120.570 -0.361 0.000 2.646 117 I HA 0.517 4.687 4.170 0.000 0.000 0.299 117 I C 0.006 175.808 176.117 -0.524 0.000 1.036 117 I CA -0.844 60.161 61.300 -0.491 0.000 1.074 117 I CB 2.209 39.810 38.000 -0.666 0.000 1.258 117 I HN 0.555 nan 8.210 nan 0.000 0.430 118 R N 5.140 125.482 120.500 -0.264 0.000 2.388 118 R HA 0.517 4.857 4.340 0.000 0.000 0.314 118 R C -1.228 175.025 176.300 -0.078 0.000 0.959 118 R CA -0.338 55.684 56.100 -0.129 0.000 0.851 118 R CB 1.338 31.599 30.300 -0.064 0.000 1.168 118 R HN 0.681 nan 8.270 nan 0.000 0.472 119 Q N 2.386 122.203 119.800 0.028 0.000 2.484 119 Q HA 0.415 4.755 4.340 0.000 0.000 0.285 119 Q C -1.380 174.528 176.000 -0.154 0.000 1.097 119 Q CA -1.130 54.608 55.803 -0.107 0.000 0.802 119 Q CB 2.758 31.360 28.738 -0.226 0.000 1.444 119 Q HN 0.482 nan 8.270 nan 0.000 0.429 120 R N 1.424 121.707 120.500 -0.362 0.000 2.445 120 R HA 0.523 4.863 4.340 0.000 0.000 0.308 120 R C -1.532 174.491 176.300 -0.463 0.000 0.961 120 R CA -0.160 55.805 56.100 -0.224 0.000 0.862 120 R CB 0.710 30.951 30.300 -0.100 0.000 1.144 120 R HN 0.389 nan 8.270 nan 0.000 0.447 121 F N 0.629 120.609 119.950 0.050 0.000 2.556 121 F HA 0.387 4.914 4.527 0.000 0.000 0.327 121 F C 0.427 176.250 175.800 0.038 0.000 1.059 121 F CA -0.736 57.293 58.000 0.048 0.000 0.953 121 F CB 2.271 41.301 39.000 0.049 0.000 1.227 121 F HN 0.341 nan 8.300 nan 0.000 0.478 122 S N 1.921 117.756 115.700 0.226 0.000 2.498 122 S HA 0.769 5.239 4.470 0.000 0.000 0.324 122 S C -0.726 173.964 174.600 0.150 0.000 1.071 122 S CA -0.354 57.932 58.200 0.143 0.000 1.113 122 S CB -0.191 63.071 63.200 0.104 0.000 0.976 122 S HN 0.885 nan 8.310 nan 0.000 0.462 123 c N 2.223 120.894 118.600 0.119 0.000 3.272 123 c HA 0.601 5.171 4.570 0.000 0.000 0.363 123 c C -0.806 173.326 174.090 0.070 0.000 1.514 123 c CA -0.946 55.438 56.329 0.092 0.000 1.185 123 c CB 0.457 43.018 42.510 0.086 0.000 1.716 123 c HN 0.629 nan 8.230 nan 0.000 0.440 124 D N 0.716 121.148 120.400 0.053 0.000 2.342 124 D HA 0.369 5.009 4.640 0.000 0.000 0.260 124 D C 0.692 177.014 176.300 0.037 0.000 1.278 124 D CA 0.315 54.336 54.000 0.034 0.000 0.910 124 D CB 1.066 41.876 40.800 0.016 0.000 1.079 124 D HN 0.470 nan 8.370 nan 0.000 0.496 125 V N 2.582 122.515 119.914 0.031 0.000 3.578 125 V HA -0.006 4.114 4.120 0.000 0.000 0.290 125 V C 0.936 177.006 176.094 -0.039 0.000 1.376 125 V CA 0.053 62.365 62.300 0.020 0.000 1.083 125 V CB -0.169 31.690 31.823 0.060 0.000 0.911 125 V HN 0.603 nan 8.190 nan 0.000 0.433 126 S N 1.341 117.024 115.700 -0.029 0.000 2.537 126 S HA 0.427 4.897 4.470 0.000 0.000 0.286 126 S C 1.265 175.822 174.600 -0.073 0.000 1.299 126 S CA 0.613 58.791 58.200 -0.037 0.000 1.067 126 S CB 0.780 63.967 63.200 -0.022 0.000 0.864 126 S HN 1.324 nan 8.310 nan 0.000 0.494 127 G N 1.432 110.189 108.800 -0.071 0.000 2.175 127 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 127 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 127 G C 0.591 175.408 174.900 -0.138 0.000 0.982 127 G CA 0.116 45.163 45.100 -0.089 0.000 0.641 127 G HN 1.453 nan 8.290 nan 0.000 0.527 128 V N 0.592 120.405 119.914 -0.169 0.000 2.568 128 V HA -0.045 4.075 4.120 0.000 0.000 0.253 128 V C 1.583 177.619 176.094 -0.096 0.000 1.072 128 V CA 2.769 64.919 62.300 -0.250 0.000 1.084 128 V CB -0.115 31.580 31.823 -0.213 0.000 0.676 128 V HN 0.455 nan 8.190 nan 0.000 0.469 129 D N 0.485 120.863 120.400 -0.037 0.000 2.427 129 D HA 0.153 4.793 4.640 0.000 0.000 0.224 129 D C 0.759 177.042 176.300 -0.027 0.000 1.157 129 D CA 0.682 54.679 54.000 -0.005 0.000 0.828 129 D CB 0.315 41.124 40.800 0.015 0.000 0.974 129 D HN 0.704 nan 8.370 nan 0.000 0.498 130 T N -3.464 111.059 114.554 -0.052 0.000 2.927 130 T HA 0.323 4.673 4.350 0.000 0.000 0.286 130 T C 1.209 175.877 174.700 -0.053 0.000 1.040 130 T CA -0.656 61.416 62.100 -0.047 0.000 1.010 130 T CB 2.513 71.351 68.868 -0.050 0.000 1.177 130 T HN -0.236 nan 8.240 nan 0.000 0.546 131 E N 0.245 120.419 120.200 -0.043 0.000 2.153 131 E HA -0.117 4.233 4.350 0.000 0.000 0.194 131 E C 2.085 178.654 176.600 -0.053 0.000 0.988 131 E CA 1.454 57.829 56.400 -0.041 0.000 0.811 131 E CB -0.051 29.630 29.700 -0.032 0.000 0.746 131 E HN 0.775 nan 8.360 nan 0.000 0.466 132 S N -0.424 115.240 115.700 -0.059 0.000 2.527 132 S HA 0.166 4.636 4.470 0.000 0.000 0.222 132 S C 1.149 175.689 174.600 -0.099 0.000 0.985 132 S CA 0.194 58.354 58.200 -0.067 0.000 0.921 132 S CB 0.077 63.243 63.200 -0.057 0.000 0.772 132 S HN 0.375 nan 8.310 nan 0.000 0.529 133 G N 1.242 109.968 108.800 -0.124 0.000 2.749 133 G HA2 0.164 4.124 3.960 0.000 0.000 0.242 133 G HA3 0.164 4.124 3.960 0.000 0.000 0.242 133 G C -0.100 174.651 174.900 -0.247 0.000 1.364 133 G CA -0.438 44.535 45.100 -0.211 0.000 0.888 133 G HN 1.437 nan 8.290 nan 0.000 0.566 134 A N -1.370 121.197 122.820 -0.423 0.000 2.311 134 A HA 0.878 5.199 4.320 0.000 0.000 0.334 134 A C 0.193 177.643 177.584 -0.224 0.000 1.139 134 A CA 0.535 52.368 52.037 -0.340 0.000 0.830 134 A CB 1.654 20.390 19.000 -0.440 0.000 1.234 134 A HN 1.492 nan 8.150 nan 0.000 0.483 135 T N 1.292 115.793 114.554 -0.088 0.000 2.893 135 T HA 0.353 4.703 4.350 0.000 0.000 0.324 135 T C -0.759 173.953 174.700 0.020 0.000 1.082 135 T CA -0.145 61.943 62.100 -0.020 0.000 0.983 135 T CB 0.202 69.051 68.868 -0.032 0.000 1.005 135 T HN 0.802 nan 8.240 nan 0.000 0.475 136 c N 6.150 124.790 118.600 0.066 0.000 2.273 136 c HA 0.587 5.157 4.570 0.000 0.000 0.328 136 c C 0.228 174.290 174.090 -0.047 0.000 1.275 136 c CA -0.865 55.484 56.329 0.032 0.000 1.704 136 c CB -0.749 41.801 42.510 0.065 0.000 2.326 136 c HN 0.843 nan 8.230 nan 0.000 0.517 137 R N 5.605 126.088 120.500 -0.029 0.000 2.312 137 R HA 0.648 4.988 4.340 0.000 0.000 0.311 137 R C -0.868 175.393 176.300 -0.064 0.000 1.004 137 R CA -0.305 55.771 56.100 -0.041 0.000 0.902 137 R CB 1.237 31.536 30.300 -0.002 0.000 1.073 137 R HN 0.704 nan 8.270 nan 0.000 0.457 138 I N 2.922 123.418 120.570 -0.125 0.000 2.389 138 I HA 0.274 4.445 4.170 0.000 0.000 0.288 138 I C -0.189 175.880 176.117 -0.081 0.000 0.999 138 I CA -0.705 60.480 61.300 -0.191 0.000 1.129 138 I CB 1.789 39.481 38.000 -0.513 0.000 1.288 138 I HN 0.337 nan 8.210 nan 0.000 0.444 139 K N 7.301 127.714 120.400 0.022 0.000 2.263 139 K HA 0.619 4.940 4.320 0.000 0.000 0.272 139 K C -0.903 175.627 176.600 -0.117 0.000 1.033 139 K CA -0.349 55.969 56.287 0.052 0.000 0.884 139 K CB 1.659 34.329 32.500 0.284 0.000 1.107 139 K HN 0.489 nan 8.250 nan 0.000 0.460 140 I N 2.128 122.614 120.570 -0.139 0.000 2.406 140 I HA 0.518 4.688 4.170 0.000 0.000 0.290 140 I C 0.250 176.267 176.117 -0.167 0.000 0.999 140 I CA -0.501 60.686 61.300 -0.189 0.000 1.124 140 I CB 2.027 39.977 38.000 -0.083 0.000 1.289 140 I HN 0.732 nan 8.210 nan 0.000 0.441 141 G N 2.913 111.573 108.800 -0.234 0.000 2.576 141 G HA2 0.306 4.266 3.960 0.000 0.000 0.290 141 G HA3 0.306 4.266 3.960 0.000 0.000 0.290 141 G C -1.241 173.725 174.900 0.110 0.000 1.442 141 G CA -0.539 44.552 45.100 -0.014 0.000 0.792 141 G HN 0.474 nan 8.290 nan 0.000 0.491 142 S N -0.631 115.210 115.700 0.235 0.000 2.558 142 S HA 0.043 4.513 4.470 0.000 0.000 0.287 142 S C 0.954 175.809 174.600 0.425 0.000 1.321 142 S CA 0.246 58.636 58.200 0.316 0.000 1.048 142 S CB 0.265 63.681 63.200 0.359 0.000 0.844 142 S HN 0.602 nan 8.310 nan 0.000 0.512 143 W N 3.105 124.500 121.300 0.159 0.000 2.574 143 W HA -0.040 4.621 4.660 0.000 0.000 0.282 143 W C 1.846 178.410 176.519 0.074 0.000 1.197 143 W CA 1.182 58.594 57.345 0.111 0.000 1.376 143 W CB -0.374 29.118 29.460 0.052 0.000 1.091 143 W HN 0.925 nan 8.180 nan 0.000 0.569 144 T N -3.335 111.264 114.554 0.075 0.000 2.990 144 T HA 0.139 4.489 4.350 0.000 0.000 0.249 144 T C 0.348 175.027 174.700 -0.035 0.000 1.039 144 T CA 0.130 62.182 62.100 -0.079 0.000 1.036 144 T CB -0.456 68.305 68.868 -0.179 0.000 0.994 144 T HN -0.093 nan 8.240 nan 0.000 0.489 145 H N 3.259 122.452 119.070 0.206 0.000 2.705 145 H HA 0.340 4.896 4.556 0.000 0.000 0.291 145 H C 0.411 175.681 175.328 -0.096 0.000 1.085 145 H CA -0.530 55.515 56.048 -0.006 0.000 1.357 145 H CB 0.463 30.239 29.762 0.022 0.000 1.419 145 H HN 0.659 nan 8.280 nan 0.000 0.462 146 H N -0.110 118.851 119.070 -0.182 0.000 2.309 146 H HA 0.064 4.620 4.556 0.000 0.000 0.341 146 H C 1.436 176.638 175.328 -0.209 0.000 1.677 146 H CA -0.175 55.501 56.048 -0.619 0.000 1.440 146 H CB 0.268 29.553 29.762 -0.796 0.000 1.693 146 H HN 0.422 nan 8.280 nan 0.000 0.608 147 S N -0.616 115.105 115.700 0.034 0.000 2.400 147 S HA -0.220 4.250 4.470 0.000 0.000 0.232 147 S C 1.862 176.521 174.600 0.098 0.000 1.025 147 S CA 1.212 59.450 58.200 0.063 0.000 0.993 147 S CB -0.320 62.898 63.200 0.029 0.000 0.808 147 S HN 0.556 nan 8.310 nan 0.000 0.478 148 R N 1.203 121.847 120.500 0.239 0.000 2.235 148 R HA 0.231 4.571 4.340 0.000 0.000 0.213 148 R C 2.055 178.381 176.300 0.042 0.000 1.059 148 R CA 1.274 57.466 56.100 0.154 0.000 0.997 148 R CB -0.253 30.193 30.300 0.243 0.000 0.884 148 R HN 0.680 nan 8.270 nan 0.000 0.462 149 E N -1.247 118.919 120.200 -0.056 0.000 2.290 149 E HA 0.269 4.619 4.350 0.000 0.000 0.199 149 E C -0.172 176.366 176.600 -0.105 0.000 0.912 149 E CA 0.326 56.653 56.400 -0.122 0.000 0.924 149 E CB 0.794 30.384 29.700 -0.184 0.000 0.901 149 E HN 0.056 nan 8.360 nan 0.000 0.487 150 I N 1.073 121.623 120.570 -0.032 0.000 2.569 150 I HA 0.197 4.367 4.170 0.000 0.000 0.290 150 I C -0.975 175.180 176.117 0.063 0.000 1.088 150 I CA -0.821 60.493 61.300 0.023 0.000 1.047 150 I CB 2.260 40.313 38.000 0.087 0.000 1.237 150 I HN -0.067 nan 8.210 nan 0.000 0.421 151 S N 5.298 121.039 115.700 0.069 0.000 2.473 151 S HA 0.805 5.275 4.470 0.000 0.000 0.307 151 S C -0.844 173.811 174.600 0.093 0.000 1.094 151 S CA -0.682 57.564 58.200 0.077 0.000 1.070 151 S CB 2.006 65.242 63.200 0.060 0.000 1.019 151 S HN 0.269 nan 8.310 nan 0.000 0.480 152 V N 2.822 122.794 119.914 0.096 0.000 2.555 152 V HA 0.631 4.751 4.120 0.000 0.000 0.302 152 V C -0.621 175.521 176.094 0.080 0.000 1.038 152 V CA -0.532 61.825 62.300 0.096 0.000 0.887 152 V CB 1.662 33.545 31.823 0.100 0.000 0.991 152 V HN 1.008 nan 8.190 nan 0.000 0.434 153 D N 3.884 124.330 120.400 0.077 0.000 2.753 153 D HA 0.389 5.029 4.640 0.000 0.000 0.224 153 D C -2.885 173.450 176.300 0.059 0.000 1.213 153 D CA -0.985 53.052 54.000 0.063 0.000 0.833 153 D CB 3.547 44.382 40.800 0.058 0.000 1.607 153 D HN 0.287 nan 8.370 nan 0.000 0.463 154 P HA 0.094 nan 4.420 nan 0.000 0.274 154 P C -0.339 176.987 177.300 0.044 0.000 1.231 154 P CA -0.147 62.977 63.100 0.040 0.000 0.790 154 P CB 0.627 32.346 31.700 0.030 0.000 0.951 155 T N 1.889 116.470 114.554 0.046 0.000 2.794 155 T HA 0.218 4.568 4.350 0.000 0.000 0.296 155 T C 0.268 174.994 174.700 0.043 0.000 0.949 155 T CA 0.046 62.175 62.100 0.049 0.000 1.101 155 T CB -0.323 68.578 68.868 0.055 0.000 0.905 155 T HN 0.311 nan 8.240 nan 0.000 0.516 156 T N 4.308 118.886 114.554 0.039 0.000 2.761 156 T HA 0.377 4.727 4.350 0.000 0.000 0.296 156 T C 0.167 174.889 174.700 0.036 0.000 0.934 156 T CA -0.564 61.556 62.100 0.034 0.000 1.091 156 T CB 0.391 69.276 68.868 0.028 0.000 0.896 156 T HN 0.544 nan 8.240 nan 0.000 0.515 157 E N 3.314 123.537 120.200 0.037 0.000 2.611 157 E HA 0.020 4.370 4.350 0.000 0.000 0.385 157 E C -1.240 175.382 176.600 0.037 0.000 1.045 157 E CA -0.556 55.868 56.400 0.040 0.000 0.712 157 E CB 0.005 29.738 29.700 0.055 0.000 1.519 157 E HN 0.544 nan 8.360 nan 0.000 0.389 158 N N 1.506 120.221 118.700 0.026 0.000 2.411 158 N HA 0.085 4.825 4.740 0.000 0.000 0.282 158 N C -0.388 175.131 175.510 0.015 0.000 1.322 158 N CA 0.791 53.852 53.050 0.019 0.000 0.943 158 N CB 0.477 38.972 38.487 0.012 0.000 1.266 158 N HN 0.378 nan 8.380 nan 0.000 0.486 159 S N 0.292 116.000 115.700 0.014 0.000 2.685 159 S HA 0.370 4.840 4.470 0.000 0.000 0.282 159 S C -1.018 173.572 174.600 -0.017 0.000 1.159 159 S CA -1.225 56.974 58.200 -0.002 0.000 0.833 159 S CB 1.440 64.644 63.200 0.008 0.000 1.151 159 S HN 0.330 nan 8.310 nan 0.000 0.485 160 D N 0.715 121.087 120.400 -0.047 0.000 2.401 160 D HA 0.205 4.845 4.640 0.000 0.000 0.254 160 D C 0.628 176.899 176.300 -0.049 0.000 1.192 160 D CA 0.126 54.093 54.000 -0.055 0.000 0.885 160 D CB 0.542 41.295 40.800 -0.078 0.000 1.147 160 D HN 0.407 nan 8.370 nan 0.000 0.478 161 D N 1.636 122.022 120.400 -0.022 0.000 2.149 161 D HA -0.157 4.483 4.640 0.000 0.000 0.198 161 D C 1.070 177.379 176.300 0.016 0.000 0.990 161 D CA 1.110 55.116 54.000 0.011 0.000 0.839 161 D CB -0.133 40.666 40.800 -0.003 0.000 0.948 161 D HN 0.437 nan 8.370 nan 0.000 0.460 162 S N -0.283 115.401 115.700 -0.027 0.000 2.526 162 S HA 0.139 4.609 4.470 0.000 0.000 0.247 162 S C 1.130 175.732 174.600 0.003 0.000 1.076 162 S CA -0.522 57.693 58.200 0.025 0.000 1.105 162 S CB 0.670 63.846 63.200 -0.040 0.000 0.793 162 S HN 0.147 nan 8.310 nan 0.000 0.458 163 E N 0.579 120.702 120.200 -0.127 0.000 2.150 163 E HA -0.134 4.216 4.350 0.000 0.000 0.193 163 E C 0.245 176.590 176.600 -0.426 0.000 0.985 163 E CA 1.108 57.309 56.400 -0.332 0.000 0.814 163 E CB 0.029 29.401 29.700 -0.548 0.000 0.752 163 E HN 0.804 nan 8.360 nan 0.000 0.466 164 Y N -1.577 118.729 120.300 0.009 0.000 2.481 164 Y HA 0.208 4.758 4.550 0.000 0.000 0.247 164 Y C -0.143 175.705 175.900 -0.085 0.000 1.151 164 Y CA -0.777 57.271 58.100 -0.087 0.000 1.238 164 Y CB 0.178 38.447 38.460 -0.319 0.000 1.179 164 Y HN -0.045 nan 8.280 nan 0.000 0.524 165 F N 1.803 121.739 119.950 -0.023 0.000 2.541 165 F HA 0.185 4.712 4.527 0.000 0.000 0.378 165 F C 1.055 176.838 175.800 -0.029 0.000 1.068 165 F CA -0.503 57.486 58.000 -0.019 0.000 1.199 165 F CB 0.524 39.523 39.000 -0.001 0.000 1.091 165 F HN -0.150 nan 8.300 nan 0.000 0.555 166 S N 4.874 120.265 115.700 -0.515 0.000 2.563 166 S HA -0.051 4.419 4.470 0.000 0.000 0.294 166 S C 1.027 175.448 174.600 -0.300 0.000 1.279 166 S CA -0.095 57.895 58.200 -0.349 0.000 1.069 166 S CB 0.396 63.417 63.200 -0.297 0.000 0.828 166 S HN 0.824 nan 8.310 nan 0.000 0.497 167 Q N 3.597 123.199 119.800 -0.331 0.000 2.482 167 Q HA 0.021 4.361 4.340 0.000 0.000 0.209 167 Q C 0.032 175.816 176.000 -0.359 0.000 0.961 167 Q CA 0.980 56.594 55.803 -0.315 0.000 0.945 167 Q CB -0.206 28.286 28.738 -0.410 0.000 1.012 167 Q HN 0.886 nan 8.270 nan 0.000 0.515 168 Y N 0.469 120.751 120.300 -0.030 0.000 2.458 168 Y HA 0.271 4.821 4.550 0.000 0.000 0.256 168 Y C 0.888 176.773 175.900 -0.026 0.000 1.159 168 Y CA -0.663 57.423 58.100 -0.024 0.000 1.261 168 Y CB 0.487 38.929 38.460 -0.029 0.000 1.119 168 Y HN 0.087 nan 8.280 nan 0.000 0.524 169 S N 0.702 116.433 115.700 0.052 0.000 2.576 169 S HA 0.099 4.569 4.470 0.000 0.000 0.276 169 S C 1.475 176.146 174.600 0.117 0.000 1.339 169 S CA -0.514 57.736 58.200 0.083 0.000 1.039 169 S CB 0.870 64.081 63.200 0.018 0.000 0.902 169 S HN 0.418 nan 8.310 nan 0.000 0.516 170 R N 1.372 121.898 120.500 0.043 0.000 2.237 170 R HA 0.046 4.386 4.340 0.000 0.000 0.219 170 R C -0.270 175.798 176.300 -0.387 0.000 1.080 170 R CA 0.840 56.788 56.100 -0.252 0.000 0.995 170 R CB -0.145 29.835 30.300 -0.534 0.000 0.875 170 R HN 0.581 nan 8.270 nan 0.000 0.462 171 F N 0.130 120.219 119.950 0.232 0.000 2.585 171 F HA 0.301 4.828 4.527 -0.000 0.000 0.350 171 F C 0.406 176.385 175.800 0.298 0.000 1.074 171 F CA -1.153 57.004 58.000 0.261 0.000 1.032 171 F CB 0.836 40.065 39.000 0.381 0.000 1.330 171 F HN -0.127 nan 8.300 nan 0.000 0.495 172 E N -0.030 120.373 120.200 0.340 0.000 2.383 172 E HA 0.507 4.857 4.350 0.000 0.000 0.275 172 E C -1.693 174.813 176.600 -0.158 0.000 0.918 172 E CA -0.745 55.695 56.400 0.066 0.000 0.764 172 E CB 2.410 32.151 29.700 0.069 0.000 1.252 172 E HN 0.537 nan 8.360 nan 0.000 0.449 173 I N 3.148 123.458 120.570 -0.435 0.000 2.325 173 I HA 0.082 4.252 4.170 0.000 0.000 0.291 173 I C 1.027 177.038 176.117 -0.177 0.000 1.019 173 I CA -0.361 60.716 61.300 -0.371 0.000 1.302 173 I CB 0.826 38.500 38.000 -0.544 0.000 1.401 173 I HN 0.563 nan 8.210 nan 0.000 0.485 174 L N 4.539 125.694 121.223 -0.115 0.000 2.249 174 L HA 0.190 4.530 4.340 0.000 0.000 0.207 174 L C 0.134 176.959 176.870 -0.076 0.000 1.090 174 L CA 0.713 55.505 54.840 -0.080 0.000 0.802 174 L CB -0.023 41.996 42.059 -0.068 0.000 0.947 174 L HN 0.654 nan 8.230 nan 0.000 0.453 175 D N -2.169 118.179 120.400 -0.087 0.000 2.766 175 D HA 0.355 4.995 4.640 0.000 0.000 0.244 175 D C -1.600 174.659 176.300 -0.068 0.000 1.198 175 D CA -0.251 53.710 54.000 -0.065 0.000 0.739 175 D CB 1.860 42.632 40.800 -0.047 0.000 1.379 175 D HN -0.304 nan 8.370 nan 0.000 0.437 176 V N 1.706 121.600 119.914 -0.033 0.000 2.623 176 V HA 0.731 4.851 4.120 0.000 0.000 0.304 176 V C -0.504 175.601 176.094 0.018 0.000 1.054 176 V CA -0.532 61.768 62.300 0.001 0.000 0.882 176 V CB 1.826 33.696 31.823 0.079 0.000 1.002 176 V HN 0.753 nan 8.190 nan 0.000 0.424 177 T N 1.583 116.147 114.554 0.015 0.000 2.841 177 T HA 0.618 4.968 4.350 0.000 0.000 0.285 177 T C -0.845 173.867 174.700 0.019 0.000 0.991 177 T CA -0.789 61.320 62.100 0.014 0.000 0.966 177 T CB 1.748 70.618 68.868 0.003 0.000 0.962 177 T HN 0.576 nan 8.240 nan 0.000 0.438 178 Q N 2.686 122.498 119.800 0.020 0.000 2.425 178 Q HA 0.378 4.718 4.340 0.000 0.000 0.254 178 Q C -0.473 175.537 176.000 0.016 0.000 1.032 178 Q CA -0.664 55.148 55.803 0.015 0.000 0.798 178 Q CB 1.974 30.719 28.738 0.012 0.000 1.210 178 Q HN 0.601 nan 8.270 nan 0.000 0.491 179 K N 2.076 122.486 120.400 0.017 0.000 2.139 179 K HA 0.377 4.697 4.320 0.000 0.000 0.243 179 K C -0.766 175.851 176.600 0.029 0.000 0.983 179 K CA -0.613 55.687 56.287 0.021 0.000 0.890 179 K CB 1.411 33.922 32.500 0.019 0.000 1.090 179 K HN 0.298 nan 8.250 nan 0.000 0.445 180 K N 2.003 122.423 120.400 0.033 0.000 2.123 180 K HA 0.224 4.544 4.320 0.000 0.000 0.259 180 K C -1.029 175.599 176.600 0.047 0.000 0.960 180 K CA -0.514 55.799 56.287 0.044 0.000 0.872 180 K CB 1.109 33.636 32.500 0.043 0.000 1.079 180 K HN 0.747 nan 8.250 nan 0.000 0.440 181 N N 0.760 119.498 118.700 0.063 0.000 2.934 181 N HA 0.173 4.913 4.740 0.000 0.000 0.253 181 N C -2.090 173.470 175.510 0.083 0.000 1.466 181 N CA -0.557 52.531 53.050 0.064 0.000 0.858 181 N CB 2.152 40.679 38.487 0.066 0.000 1.459 181 N HN 0.490 nan 8.380 nan 0.000 0.532 182 S N 0.827 116.566 115.700 0.065 0.000 2.538 182 S HA 0.575 5.045 4.470 0.000 0.000 0.288 182 S C -1.521 173.095 174.600 0.026 0.000 1.108 182 S CA -0.429 57.813 58.200 0.070 0.000 0.971 182 S CB 1.191 64.417 63.200 0.044 0.000 1.041 182 S HN 0.256 nan 8.310 nan 0.000 0.483 183 V N 4.686 124.612 119.914 0.021 0.000 2.378 183 V HA 0.514 4.634 4.120 0.000 0.000 0.288 183 V C -0.081 175.839 176.094 -0.290 0.000 1.016 183 V CA -0.468 61.725 62.300 -0.177 0.000 0.840 183 V CB 1.503 33.155 31.823 -0.285 0.000 0.994 183 V HN 0.977 nan 8.190 nan 0.000 0.431 184 T N 4.495 118.849 114.554 -0.333 0.000 2.895 184 T HA 0.672 5.022 4.350 0.000 0.000 0.283 184 T C -0.938 173.487 174.700 -0.457 0.000 1.014 184 T CA -0.314 61.631 62.100 -0.258 0.000 1.037 184 T CB 1.136 69.949 68.868 -0.092 0.000 1.006 184 T HN 0.403 nan 8.240 nan 0.000 0.468 185 Y N 0.906 121.215 120.300 0.015 0.000 2.360 185 Y HA 0.361 4.911 4.550 0.000 0.000 0.337 185 Y C 1.106 176.995 175.900 -0.019 0.000 1.039 185 Y CA -1.165 56.915 58.100 -0.034 0.000 1.109 185 Y CB 1.121 39.535 38.460 -0.077 0.000 1.201 185 Y HN 0.662 nan 8.280 nan 0.000 0.458 186 S N 1.085 116.851 115.700 0.111 0.000 2.962 186 S HA 0.215 4.685 4.470 0.000 0.000 0.320 186 S C 0.620 175.258 174.600 0.062 0.000 1.186 186 S CA 0.089 58.325 58.200 0.060 0.000 1.180 186 S CB -0.900 62.322 63.200 0.036 0.000 1.491 186 S HN 1.028 nan 8.310 nan 0.000 0.556 187 C N -0.151 119.184 119.300 0.059 0.000 5.865 187 C HA 0.185 4.645 4.460 0.000 0.000 0.269 187 C C 0.116 175.129 174.990 0.038 0.000 0.568 187 C CA -0.046 58.996 59.018 0.040 0.000 2.352 187 C CB -0.726 27.035 27.740 0.035 0.000 1.709 187 C HN 0.738 nan 8.230 nan 0.000 0.316 188 C N 3.027 122.367 119.300 0.067 0.000 2.455 188 C HA 0.727 5.187 4.460 0.000 0.000 0.320 188 C C -1.157 173.862 174.990 0.048 0.000 1.226 188 C CA -0.592 58.461 59.018 0.058 0.000 1.569 188 C CB 1.507 29.303 27.740 0.092 0.000 2.200 188 C HN 0.590 nan 8.230 nan 0.000 0.491 189 P HA 0.016 nan 4.420 nan 0.000 0.245 189 P C 0.014 177.271 177.300 -0.071 0.000 1.212 189 P CA 0.870 63.951 63.100 -0.032 0.000 0.774 189 P CB 0.304 31.975 31.700 -0.048 0.000 0.999 190 E N 1.022 121.175 120.200 -0.078 0.000 2.259 190 E HA 0.427 4.777 4.350 0.000 0.000 0.281 190 E C 0.153 176.703 176.600 -0.084 0.000 1.037 190 E CA -0.385 55.892 56.400 -0.205 0.000 0.854 190 E CB 1.167 30.663 29.700 -0.341 0.000 1.051 190 E HN 0.105 nan 8.360 nan 0.000 0.409 191 A N 3.880 126.621 122.820 -0.132 0.000 2.312 191 A HA 0.544 4.864 4.320 0.000 0.000 0.326 191 A C -1.142 176.388 177.584 -0.089 0.000 1.172 191 A CA -0.557 51.467 52.037 -0.021 0.000 0.821 191 A CB 0.378 19.369 19.000 -0.014 0.000 1.166 191 A HN 0.494 nan 8.150 nan 0.000 0.493 192 Y N 1.133 121.488 120.300 0.091 0.000 2.328 192 Y HA 0.334 4.884 4.550 0.000 0.000 0.337 192 Y C 0.601 176.588 175.900 0.144 0.000 0.966 192 Y CA -0.452 57.744 58.100 0.161 0.000 1.136 192 Y CB 1.204 39.798 38.460 0.224 0.000 1.170 192 Y HN 0.709 nan 8.280 nan 0.000 0.470 193 E N 2.627 122.965 120.200 0.230 0.000 2.366 193 E HA 0.281 4.631 4.350 0.000 0.000 0.266 193 E C -0.936 175.793 176.600 0.215 0.000 1.051 193 E CA -0.097 56.411 56.400 0.180 0.000 0.884 193 E CB 0.779 30.553 29.700 0.124 0.000 1.006 193 E HN 0.732 nan 8.360 nan 0.000 0.417 194 D N -1.044 119.461 120.400 0.175 0.000 2.615 194 D HA 0.396 5.036 4.640 0.000 0.000 0.267 194 D C -1.509 174.849 176.300 0.097 0.000 1.236 194 D CA -0.739 53.351 54.000 0.149 0.000 0.839 194 D CB 0.924 41.866 40.800 0.237 0.000 1.380 194 D HN 0.147 nan 8.370 nan 0.000 0.433 195 V N 0.150 120.097 119.914 0.055 0.000 2.555 195 V HA 0.418 4.538 4.120 0.000 0.000 0.302 195 V C -0.470 175.636 176.094 0.020 0.000 1.038 195 V CA -0.732 61.589 62.300 0.035 0.000 0.887 195 V CB 1.595 33.428 31.823 0.017 0.000 0.991 195 V HN 0.537 nan 8.190 nan 0.000 0.434 196 E N 3.109 123.324 120.200 0.025 0.000 2.092 196 E HA 0.428 4.778 4.350 0.000 0.000 0.271 196 E C -1.264 175.333 176.600 -0.005 0.000 0.919 196 E CA -0.415 55.995 56.400 0.016 0.000 0.760 196 E CB 2.104 31.824 29.700 0.033 0.000 1.106 196 E HN 0.437 nan 8.360 nan 0.000 0.408 197 V N 3.036 122.931 119.914 -0.032 0.000 2.350 197 V HA 0.153 4.273 4.120 0.000 0.000 0.276 197 V C -0.027 176.059 176.094 -0.013 0.000 1.028 197 V CA -0.517 61.774 62.300 -0.015 0.000 0.860 197 V CB 1.343 33.143 31.823 -0.038 0.000 0.990 197 V HN 0.548 nan 8.190 nan 0.000 0.453 198 S N 5.953 121.649 115.700 -0.006 0.000 2.422 198 S HA 0.553 5.023 4.470 0.000 0.000 0.308 198 S C -0.449 174.112 174.600 -0.065 0.000 1.097 198 S CA -0.351 57.829 58.200 -0.034 0.000 1.099 198 S CB 1.003 64.191 63.200 -0.021 0.000 0.976 198 S HN 0.592 nan 8.310 nan 0.000 0.471 199 L N 4.847 125.981 121.223 -0.149 0.000 2.262 199 L HA 0.427 4.767 4.340 0.000 0.000 0.288 199 L C -0.128 176.695 176.870 -0.078 0.000 1.035 199 L CA -0.116 54.557 54.840 -0.279 0.000 0.820 199 L CB 0.636 42.234 42.059 -0.767 0.000 1.204 199 L HN 0.629 nan 8.230 nan 0.000 0.424 200 N N 5.290 123.954 118.700 -0.060 0.000 2.439 200 N HA 0.451 5.191 4.740 0.000 0.000 0.249 200 N C -1.423 174.104 175.510 0.028 0.000 1.003 200 N CA -0.466 52.575 53.050 -0.016 0.000 0.942 200 N CB 0.592 39.045 38.487 -0.057 0.000 1.115 200 N HN 0.494 nan 8.380 nan 0.000 0.505 201 F N 1.841 121.672 119.950 -0.199 0.000 2.643 201 F HA 0.654 5.181 4.527 -0.000 0.000 0.314 201 F C -0.877 174.879 175.800 -0.073 0.000 1.096 201 F CA -1.253 56.639 58.000 -0.180 0.000 0.953 201 F CB 0.987 39.831 39.000 -0.259 0.000 1.345 201 F HN 0.396 nan 8.300 nan 0.000 0.468 202 R N 0.963 121.387 120.500 -0.126 0.000 2.846 202 R HA 0.579 4.919 4.340 0.000 0.000 0.263 202 R C -1.679 174.755 176.300 0.223 0.000 1.080 202 R CA -1.246 54.785 56.100 -0.115 0.000 0.961 202 R CB 1.836 32.083 30.300 -0.088 0.000 1.231 202 R HN 0.805 nan 8.270 nan 0.000 0.465 203 K N 1.396 121.907 120.400 0.185 0.000 2.174 203 K HA 0.223 4.544 4.320 0.000 0.000 0.275 203 K C -0.769 175.835 176.600 0.007 0.000 1.015 203 K CA -0.484 55.862 56.287 0.098 0.000 0.933 203 K CB 1.062 33.560 32.500 -0.004 0.000 1.025 203 K HN 0.445 nan 8.250 nan 0.000 0.463 204 K N 1.113 121.487 120.400 -0.043 0.000 2.295 204 K HA 0.176 4.497 4.320 0.000 0.000 0.270 204 K C 0.325 176.904 176.600 -0.036 0.000 1.011 204 K CA -0.171 56.103 56.287 -0.022 0.000 0.953 204 K CB 1.357 33.848 32.500 -0.016 0.000 0.956 204 K HN 0.792 nan 8.250 nan 0.000 0.477 205 G N 1.463 110.251 108.800 -0.021 0.000 3.247 205 G HA2 0.626 4.586 3.960 0.000 0.000 0.163 205 G HA3 0.626 4.586 3.960 0.000 0.000 0.163 205 G C -0.693 174.198 174.900 -0.015 0.000 1.206 205 G CA -0.156 44.931 45.100 -0.021 0.000 0.918 205 G HN 0.558 nan 8.290 nan 0.000 0.625 206 R N -2.879 117.614 120.500 -0.012 0.000 3.123 206 R HA 0.497 4.837 4.340 0.000 0.000 0.268 206 R C -1.417 174.879 176.300 -0.008 0.000 0.962 206 R CA 0.113 56.208 56.100 -0.008 0.000 0.826 206 R CB 1.030 31.326 30.300 -0.008 0.000 1.532 206 R HN 1.122 nan 8.270 nan 0.000 0.445 207 S N 0.000 115.696 115.700 -0.006 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 207 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517