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 2w9x_1_A DATA FIRST_RESID 27 DATA SEQUENCE PLPLHIGGRV LVESPXXQPV SYTYSWPAVY FETAFXGQSL TLKFDDDQNI DATA SEQUENCE FRLIVXXKAP VVINKPGKVD YPXXXXXXXX XRVRLEKLTE TQSTSGRFLG DATA SEQUENCE FXXXXXXXXX ALPKRKRQIE FIGDSFTVGY GNTSPSREcT DEELFKTTNS DATA SEQUENCE QMAFGPLTAK AFDADYQINA SSGFGIVRNY NGTSPDKSLL SLYPYTLNNP DATA SEQUENCE DQLYHNKHWK PQVIVIGLGT NDFSTALNDN ERWKTREALH ADYVANYVKF DATA SEQUENCE VKQLHSNNAR AQFILMNSDQ SNGEIAEQVG KVVAQLKGGG LHQVEQIVFK DATA SEQUENCE GLDYSGcHWH PSANDDQLLA NLLITHLQQK KGIWL 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.305 177.300 0.008 0.000 1.155 27 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 27 P CB 0.000 31.676 31.700 -0.039 0.000 0.726 28 L N 3.553 124.798 121.223 0.036 0.000 2.417 28 L HA 0.479 4.818 4.340 -0.001 0.000 0.268 28 L C -1.746 175.185 176.870 0.102 0.000 1.158 28 L CA -1.228 53.635 54.840 0.039 0.000 0.819 28 L CB -0.325 41.718 42.059 -0.027 0.000 1.112 28 L HN 0.269 nan 8.230 nan 0.000 0.458 29 P HA 0.104 nan 4.420 nan 0.000 0.265 29 P C -0.916 176.472 177.300 0.145 0.000 1.187 29 P CA 0.199 63.365 63.100 0.110 0.000 0.766 29 P CB 0.428 32.178 31.700 0.083 0.000 0.820 30 L N 2.057 123.385 121.223 0.175 0.000 2.354 30 L HA 0.486 4.825 4.340 -0.001 0.000 0.264 30 L C -0.348 176.646 176.870 0.208 0.000 1.008 30 L CA -0.931 54.040 54.840 0.218 0.000 0.819 30 L CB 2.053 44.251 42.059 0.231 0.000 1.339 30 L HN 0.473 nan 8.230 nan 0.000 0.420 31 H N 2.479 121.612 119.070 0.106 0.000 2.469 31 H HA 0.630 5.186 4.556 -0.001 0.000 0.342 31 H C -1.290 174.036 175.328 -0.005 0.000 1.115 31 H CA -0.300 55.778 56.048 0.051 0.000 1.204 31 H CB 1.394 31.184 29.762 0.046 0.000 1.492 31 H HN 0.371 nan 8.280 nan 0.000 0.499 32 I N 3.969 124.103 120.570 -0.727 0.000 2.465 32 I HA 0.445 4.614 4.170 -0.001 0.000 0.291 32 I C 0.233 175.686 176.117 -1.107 0.000 1.014 32 I CA -0.755 60.074 61.300 -0.785 0.000 1.093 32 I CB 2.195 39.916 38.000 -0.465 0.000 1.267 32 I HN 0.779 nan 8.210 nan 0.000 0.431 33 G N 3.409 111.324 108.800 -1.475 0.000 2.470 33 G HA2 0.684 4.644 3.960 -0.001 0.000 0.320 33 G HA3 0.684 4.644 3.960 -0.001 0.000 0.320 33 G C -0.282 173.822 174.900 -1.327 0.000 1.245 33 G CA -0.373 43.685 45.100 -1.737 0.000 0.935 33 G HN 1.042 nan 8.290 nan 0.000 0.476 34 G N 0.896 109.139 108.800 -0.928 0.000 2.663 34 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.686 34 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.686 34 G C -0.288 174.273 174.900 -0.566 0.000 1.288 34 G CA -1.029 43.667 45.100 -0.674 0.000 0.836 34 G HN 0.821 nan 8.290 nan 0.000 0.584 35 R N -0.378 119.816 120.500 -0.511 0.000 2.296 35 R HA 0.456 4.795 4.340 -0.001 0.000 0.323 35 R C 0.571 176.834 176.300 -0.061 0.000 1.067 35 R CA 0.259 56.065 56.100 -0.489 0.000 0.946 35 R CB 1.002 30.848 30.300 -0.757 0.000 0.991 35 R HN 1.327 nan 8.270 nan 0.000 0.448 36 V N 2.270 122.245 119.914 0.102 0.000 2.789 36 V HA 0.457 4.576 4.120 -0.001 0.000 0.311 36 V C -1.004 175.274 176.094 0.307 0.000 1.073 36 V CA -1.319 61.145 62.300 0.274 0.000 0.921 36 V CB 1.934 33.987 31.823 0.384 0.000 1.009 36 V HN 0.571 nan 8.190 nan 0.000 0.426 37 L N 5.734 127.121 121.223 0.274 0.000 2.281 37 L HA 0.640 4.980 4.340 -0.001 0.000 0.285 37 L C -0.298 176.675 176.870 0.172 0.000 1.074 37 L CA 0.338 55.299 54.840 0.203 0.000 0.817 37 L CB 1.105 43.250 42.059 0.144 0.000 1.168 37 L HN 0.662 nan 8.230 nan 0.000 0.434 38 V N 5.484 125.479 119.914 0.135 0.000 2.407 38 V HA 0.465 4.585 4.120 -0.001 0.000 0.278 38 V C -0.062 176.004 176.094 -0.046 0.000 1.037 38 V CA -0.572 61.749 62.300 0.035 0.000 0.900 38 V CB 1.153 33.043 31.823 0.111 0.000 0.983 38 V HN 0.789 nan 8.190 nan 0.000 0.459 39 E N 2.497 122.609 120.200 -0.146 0.000 2.248 39 E HA 0.542 4.891 4.350 -0.001 0.000 0.267 39 E C -1.016 175.490 176.600 -0.156 0.000 0.877 39 E CA -0.515 55.817 56.400 -0.114 0.000 0.759 39 E CB 2.125 31.772 29.700 -0.089 0.000 1.182 39 E HN 0.572 nan 8.360 nan 0.000 0.418 40 S N 3.564 119.202 115.700 -0.103 0.000 2.130 40 S HA 0.276 4.746 4.470 -0.001 0.000 0.165 40 S C -1.737 172.819 174.600 -0.072 0.000 1.677 40 S CA -1.044 57.096 58.200 -0.099 0.000 1.227 40 S CB 0.060 63.217 63.200 -0.072 0.000 1.115 40 S HN 0.442 nan 8.310 nan 0.000 0.452 45 P HA 0.035 nan 4.420 nan 0.000 0.267 45 P C -0.895 176.292 177.300 -0.188 0.000 1.200 45 P CA -0.300 62.710 63.100 -0.150 0.000 0.772 45 P CB 0.391 31.979 31.700 -0.187 0.000 0.855 46 V N 2.575 122.363 119.914 -0.210 0.000 2.599 46 V HA 0.085 4.205 4.120 -0.001 0.000 0.300 46 V C 0.817 176.595 176.094 -0.526 0.000 1.034 46 V CA 0.450 62.553 62.300 -0.328 0.000 1.115 46 V CB 0.127 31.770 31.823 -0.299 0.000 0.934 46 V HN 0.789 nan 8.190 nan 0.000 0.485 47 S N 5.326 120.707 115.700 -0.531 0.000 2.549 47 S HA 0.743 5.213 4.470 -0.001 0.000 0.297 47 S C -1.191 173.042 174.600 -0.612 0.000 1.115 47 S CA -0.728 57.181 58.200 -0.485 0.000 1.059 47 S CB 1.218 64.274 63.200 -0.239 0.000 1.046 47 S HN 0.437 nan 8.310 nan 0.000 0.506 48 Y N 0.487 120.799 120.300 0.020 0.000 2.326 48 Y HA 0.477 5.027 4.550 -0.000 0.000 0.331 48 Y C 0.284 176.331 175.900 0.246 0.000 0.962 48 Y CA -0.745 57.485 58.100 0.217 0.000 1.167 48 Y CB 1.939 40.630 38.460 0.384 0.000 1.148 48 Y HN 0.653 nan 8.280 nan 0.000 0.463 49 T N 4.400 119.116 114.554 0.270 0.000 2.797 49 T HA 0.594 4.944 4.350 -0.001 0.000 0.279 49 T C -1.175 173.613 174.700 0.146 0.000 0.991 49 T CA -0.740 61.376 62.100 0.027 0.000 0.979 49 T CB 0.348 69.210 68.868 -0.010 0.000 0.943 49 T HN 0.502 nan 8.240 nan 0.000 0.444 50 Y N -0.533 119.896 120.300 0.215 0.000 2.571 50 Y HA 0.700 5.250 4.550 -0.000 0.000 0.341 50 Y C 0.511 176.483 175.900 0.120 0.000 1.076 50 Y CA -1.221 56.987 58.100 0.181 0.000 1.029 50 Y CB 1.367 39.956 38.460 0.215 0.000 1.308 50 Y HN 0.545 nan 8.280 nan 0.000 0.461 51 S N -1.611 114.224 115.700 0.224 0.000 2.612 51 S HA 0.197 4.666 4.470 -0.001 0.000 0.278 51 S C -0.514 174.099 174.600 0.022 0.000 1.082 51 S CA -0.518 57.722 58.200 0.067 0.000 1.185 51 S CB -0.235 62.902 63.200 -0.105 0.000 1.077 51 S HN 0.661 nan 8.310 nan 0.000 0.585 52 W N 3.662 125.006 121.300 0.074 0.000 2.112 52 W HA 0.442 5.102 4.660 -0.000 0.000 0.349 52 W C -2.558 173.986 176.519 0.042 0.000 1.289 52 W CA -1.349 56.016 57.345 0.033 0.000 1.256 52 W CB -0.143 29.295 29.460 -0.037 0.000 1.148 52 W HN 0.077 nan 8.180 nan 0.000 0.590 53 P HA 0.158 nan 4.420 nan 0.000 0.272 53 P C -0.017 177.362 177.300 0.133 0.000 1.230 53 P CA 0.762 63.964 63.100 0.171 0.000 0.788 53 P CB 0.865 32.661 31.700 0.160 0.000 0.949 54 A N -0.291 122.580 122.820 0.084 0.000 2.899 54 A HA -0.166 4.153 4.320 -0.001 0.000 0.257 54 A C 0.507 178.155 177.584 0.107 0.000 1.335 54 A CA 0.689 52.798 52.037 0.121 0.000 0.924 54 A CB -2.597 16.519 19.000 0.193 0.000 1.105 54 A HN 0.340 nan 8.150 nan 0.000 0.765 55 V N -0.092 119.793 119.914 -0.049 0.000 2.928 55 V HA 0.340 4.459 4.120 -0.001 0.000 0.307 55 V C 0.355 176.277 176.094 -0.287 0.000 1.105 55 V CA 1.437 63.553 62.300 -0.307 0.000 1.223 55 V CB 0.016 31.593 31.823 -0.410 0.000 0.930 55 V HN 1.169 nan 8.190 nan 0.000 0.499 56 Y N 2.175 122.104 120.300 -0.618 0.000 2.615 56 Y HA 0.842 5.392 4.550 -0.001 0.000 0.341 56 Y C -1.431 173.949 175.900 -0.868 0.000 1.089 56 Y CA -2.091 55.684 58.100 -0.540 0.000 1.049 56 Y CB 1.529 39.807 38.460 -0.303 0.000 1.296 56 Y HN 0.322 nan 8.280 nan 0.000 0.470 57 F N 0.437 120.371 119.950 -0.027 0.000 2.561 57 F HA 0.573 5.099 4.527 -0.000 0.000 0.313 57 F C -0.689 175.211 175.800 0.167 0.000 1.126 57 F CA -0.800 57.188 58.000 -0.021 0.000 0.918 57 F CB 2.519 41.426 39.000 -0.156 0.000 1.199 57 F HN 0.525 nan 8.300 nan 0.000 0.444 58 E N 0.968 121.361 120.200 0.323 0.000 2.293 58 E HA 0.637 4.987 4.350 -0.001 0.000 0.270 58 E C -1.048 175.576 176.600 0.040 0.000 0.879 58 E CA -0.900 55.596 56.400 0.161 0.000 0.756 58 E CB 3.000 32.825 29.700 0.207 0.000 1.208 58 E HN 0.526 nan 8.360 nan 0.000 0.428 59 T N 0.285 114.722 114.554 -0.194 0.000 2.865 59 T HA 0.826 5.175 4.350 -0.001 0.000 0.294 59 T C -1.828 172.855 174.700 -0.029 0.000 1.119 59 T CA -0.421 61.576 62.100 -0.172 0.000 1.007 59 T CB 1.599 70.183 68.868 -0.473 0.000 1.225 59 T HN 0.543 nan 8.240 nan 0.000 0.515 60 A N 1.819 124.698 122.820 0.100 0.000 2.574 60 A HA 0.917 5.236 4.320 -0.001 0.000 0.297 60 A C -1.573 176.200 177.584 0.315 0.000 1.062 60 A CA -0.695 51.430 52.037 0.148 0.000 0.686 60 A CB 0.980 20.000 19.000 0.032 0.000 1.285 60 A HN 1.406 nan 8.150 nan 0.000 0.403 64 Q N -1.050 118.884 119.800 0.224 0.000 2.089 64 Q HA 0.557 4.896 4.340 -0.001 0.000 0.248 64 Q C -0.044 176.054 176.000 0.163 0.000 0.828 64 Q CA -0.029 55.865 55.803 0.153 0.000 1.102 64 Q CB 1.002 29.786 28.738 0.077 0.000 1.221 64 Q HN 0.718 nan 8.270 nan 0.000 0.455 65 S N 0.364 116.196 115.700 0.220 0.000 2.570 65 S HA 0.794 5.264 4.470 -0.001 0.000 0.270 65 S C -2.151 172.518 174.600 0.116 0.000 1.149 65 S CA -0.558 57.729 58.200 0.145 0.000 0.837 65 S CB 2.088 65.335 63.200 0.080 0.000 1.124 65 S HN 0.312 nan 8.310 nan 0.000 0.465 66 L N 1.865 123.152 121.223 0.106 0.000 2.556 66 L HA 0.766 5.106 4.340 -0.001 0.000 0.257 66 L C -1.262 175.681 176.870 0.123 0.000 0.955 66 L CA 0.161 55.051 54.840 0.085 0.000 0.850 66 L CB 2.352 44.508 42.059 0.161 0.000 1.398 66 L HN 0.787 nan 8.230 nan 0.000 0.412 67 T N 4.290 118.911 114.554 0.113 0.000 2.937 67 T HA 0.573 4.923 4.350 -0.001 0.000 0.297 67 T C -0.988 173.777 174.700 0.109 0.000 0.991 67 T CA -0.420 61.756 62.100 0.126 0.000 0.990 67 T CB 1.006 69.907 68.868 0.054 0.000 0.991 67 T HN 0.402 nan 8.240 nan 0.000 0.440 68 L N 3.013 124.337 121.223 0.168 0.000 2.276 68 L HA 0.565 4.905 4.340 -0.001 0.000 0.286 68 L C 0.313 177.068 176.870 -0.191 0.000 1.061 68 L CA -0.860 53.935 54.840 -0.076 0.000 0.807 68 L CB 1.095 43.089 42.059 -0.109 0.000 1.177 68 L HN 0.425 nan 8.230 nan 0.000 0.429 69 K N 2.902 123.022 120.400 -0.466 0.000 2.213 69 K HA 0.556 4.876 4.320 -0.001 0.000 0.270 69 K C -1.291 175.011 176.600 -0.496 0.000 1.002 69 K CA -0.319 55.759 56.287 -0.349 0.000 0.868 69 K CB 0.878 33.194 32.500 -0.307 0.000 1.093 69 K HN 0.243 nan 8.250 nan 0.000 0.454 70 F N 1.553 121.478 119.950 -0.042 0.000 2.556 70 F HA 0.290 4.817 4.527 -0.001 0.000 0.327 70 F C 0.016 175.824 175.800 0.013 0.000 1.059 70 F CA -0.625 57.387 58.000 0.019 0.000 0.953 70 F CB 1.800 40.826 39.000 0.043 0.000 1.227 70 F HN 0.476 nan 8.300 nan 0.000 0.478 71 D N 1.494 122.051 120.400 0.262 0.000 2.714 71 D HA 0.146 4.785 4.640 -0.001 0.000 0.264 71 D C -1.810 174.605 176.300 0.193 0.000 1.231 71 D CA -0.082 54.016 54.000 0.163 0.000 0.802 71 D CB 0.158 40.995 40.800 0.061 0.000 1.319 71 D HN 0.410 nan 8.370 nan 0.000 0.528 72 D N 1.929 122.481 120.400 0.253 0.000 2.365 72 D HA 0.102 4.742 4.640 -0.001 0.000 0.235 72 D C -0.466 175.955 176.300 0.201 0.000 1.368 72 D CA -0.328 53.838 54.000 0.276 0.000 1.001 72 D CB 1.081 42.212 40.800 0.553 0.000 1.364 72 D HN 0.244 nan 8.370 nan 0.000 0.577 73 D N 1.808 122.277 120.400 0.115 0.000 2.427 73 D HA 0.014 4.654 4.640 -0.001 0.000 0.224 73 D C 0.681 177.004 176.300 0.039 0.000 1.157 73 D CA 0.043 54.083 54.000 0.066 0.000 0.828 73 D CB 0.675 41.493 40.800 0.030 0.000 0.974 73 D HN 0.202 nan 8.370 nan 0.000 0.498 74 Q N 0.006 119.853 119.800 0.078 0.000 2.431 74 Q HA 0.222 4.562 4.340 -0.001 0.000 0.244 74 Q C -0.057 176.034 176.000 0.151 0.000 0.880 74 Q CA 0.350 56.186 55.803 0.055 0.000 0.954 74 Q CB 0.526 29.298 28.738 0.057 0.000 1.105 74 Q HN 0.343 nan 8.270 nan 0.000 0.558 75 N N 0.140 118.894 118.700 0.091 0.000 2.384 75 N HA 0.495 5.234 4.740 -0.001 0.000 0.301 75 N C -0.815 174.528 175.510 -0.278 0.000 1.133 75 N CA -0.453 52.521 53.050 -0.128 0.000 0.853 75 N CB 2.067 40.234 38.487 -0.534 0.000 1.241 75 N HN -0.083 nan 8.380 nan 0.000 0.502 76 I N 1.692 122.057 120.570 -0.343 0.000 2.385 76 I HA 0.377 4.547 4.170 -0.001 0.000 0.294 76 I C -0.800 175.016 176.117 -0.502 0.000 0.988 76 I CA -0.359 60.756 61.300 -0.308 0.000 1.265 76 I CB 0.555 38.432 38.000 -0.206 0.000 1.388 76 I HN 0.297 nan 8.210 nan 0.000 0.480 77 F N 3.874 123.793 119.950 -0.052 0.000 2.598 77 F HA 0.661 5.187 4.527 -0.001 0.000 0.327 77 F C 0.070 175.840 175.800 -0.049 0.000 1.057 77 F CA -0.837 57.137 58.000 -0.043 0.000 0.957 77 F CB 1.559 40.532 39.000 -0.045 0.000 1.278 77 F HN 0.358 nan 8.300 nan 0.000 0.484 78 R N 1.558 122.176 120.500 0.196 0.000 2.532 78 R HA 0.736 5.075 4.340 -0.001 0.000 0.297 78 R C -2.372 173.985 176.300 0.095 0.000 0.984 78 R CA -0.805 55.355 56.100 0.100 0.000 0.884 78 R CB 1.757 32.084 30.300 0.046 0.000 1.182 78 R HN 0.641 nan 8.270 nan 0.000 0.442 79 L N 4.870 126.134 121.223 0.068 0.000 2.282 79 L HA 0.529 4.869 4.340 -0.001 0.000 0.288 79 L C -1.096 175.813 176.870 0.065 0.000 1.033 79 L CA -0.693 54.188 54.840 0.069 0.000 0.807 79 L CB 1.450 43.545 42.059 0.060 0.000 1.209 79 L HN 0.729 nan 8.230 nan 0.000 0.423 80 I N 5.996 126.600 120.570 0.057 0.000 2.420 80 I HA 0.391 4.561 4.170 -0.001 0.000 0.282 80 I C -0.300 175.836 176.117 0.032 0.000 1.019 80 I CA -0.549 60.771 61.300 0.035 0.000 1.130 80 I CB 1.509 39.516 38.000 0.012 0.000 1.262 80 I HN 0.284 nan 8.210 nan 0.000 0.454 85 A N 1.472 124.296 122.820 0.006 0.000 2.445 85 A HA 0.456 4.775 4.320 -0.001 0.000 0.242 85 A C -2.273 175.321 177.584 0.017 0.000 1.075 85 A CA -0.649 51.392 52.037 0.007 0.000 0.777 85 A CB -0.724 18.280 19.000 0.007 0.000 1.013 85 A HN 0.309 nan 8.150 nan 0.000 0.493 86 P HA 0.322 nan 4.420 nan 0.000 0.272 86 P C -0.699 176.622 177.300 0.037 0.000 1.223 86 P CA -0.200 62.915 63.100 0.025 0.000 0.784 86 P CB 0.855 32.563 31.700 0.013 0.000 0.923 87 V N 3.545 123.491 119.914 0.054 0.000 2.555 87 V HA 0.338 4.457 4.120 -0.001 0.000 0.302 87 V C -0.562 175.569 176.094 0.063 0.000 1.038 87 V CA -0.907 61.435 62.300 0.069 0.000 0.887 87 V CB 2.017 33.907 31.823 0.110 0.000 0.991 87 V HN 0.199 nan 8.190 nan 0.000 0.434 88 V N 7.933 127.881 119.914 0.058 0.000 2.530 88 V HA 0.409 4.529 4.120 -0.001 0.000 0.282 88 V C 0.144 176.273 176.094 0.057 0.000 1.048 88 V CA -0.016 62.313 62.300 0.048 0.000 0.997 88 V CB 1.249 33.090 31.823 0.030 0.000 0.987 88 V HN 0.714 nan 8.190 nan 0.000 0.477 89 I N 4.560 125.158 120.570 0.047 0.000 2.437 89 I HA 0.326 4.496 4.170 -0.001 0.000 0.279 89 I C -0.284 175.871 176.117 0.062 0.000 1.028 89 I CA -0.407 60.894 61.300 0.002 0.000 1.142 89 I CB 1.385 39.240 38.000 -0.241 0.000 1.266 89 I HN 0.539 nan 8.210 nan 0.000 0.461 90 N N 6.901 125.629 118.700 0.046 0.000 2.439 90 N HA 0.208 4.947 4.740 -0.001 0.000 0.249 90 N C -0.326 175.216 175.510 0.054 0.000 1.003 90 N CA -0.301 52.780 53.050 0.053 0.000 0.942 90 N CB 0.589 39.107 38.487 0.051 0.000 1.115 90 N HN 0.386 nan 8.380 nan 0.000 0.505 91 K N 2.601 123.046 120.400 0.075 0.000 3.490 91 K HA -0.135 4.184 4.320 -0.001 0.000 0.273 91 K C -1.624 175.000 176.600 0.040 0.000 0.916 91 K CA 0.465 56.797 56.287 0.075 0.000 0.718 91 K CB -0.525 32.009 32.500 0.056 0.000 1.477 91 K HN 0.626 nan 8.250 nan 0.000 0.452 92 P HA -0.178 nan 4.420 nan 0.000 0.220 92 P C 1.147 178.461 177.300 0.024 0.000 1.148 92 P CA 1.781 64.838 63.100 -0.072 0.000 0.803 92 P CB 0.219 31.675 31.700 -0.407 0.000 0.782 93 G N 0.644 109.484 108.800 0.067 0.000 2.512 93 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.254 93 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.254 93 G C -0.496 174.483 174.900 0.131 0.000 1.199 93 G CA 0.102 45.255 45.100 0.090 0.000 0.941 93 G HN 0.490 nan 8.290 nan 0.000 0.569 94 K N 0.700 121.160 120.400 0.101 0.000 2.296 94 K HA 0.577 4.897 4.320 -0.001 0.000 0.257 94 K C -0.061 176.600 176.600 0.101 0.000 1.088 94 K CA 0.001 56.349 56.287 0.101 0.000 0.980 94 K CB 0.449 32.983 32.500 0.056 0.000 1.430 94 K HN 1.367 nan 8.250 nan 0.000 0.441 95 V N -0.886 119.122 119.914 0.157 0.000 3.147 95 V HA 0.502 4.621 4.120 -0.001 0.000 0.306 95 V C -1.222 174.990 176.094 0.196 0.000 1.209 95 V CA -1.223 61.169 62.300 0.154 0.000 1.023 95 V CB 2.003 33.921 31.823 0.159 0.000 1.059 95 V HN 0.342 nan 8.190 nan 0.000 0.435 96 D N 2.009 122.492 120.400 0.139 0.000 2.295 96 D HA 0.371 5.011 4.640 -0.001 0.000 0.248 96 D C -1.116 175.307 176.300 0.206 0.000 1.154 96 D CA 0.463 54.544 54.000 0.136 0.000 0.857 96 D CB 1.185 42.020 40.800 0.058 0.000 1.117 96 D HN 0.768 nan 8.370 nan 0.000 0.468 97 Y N 4.597 124.996 120.300 0.165 0.000 2.369 97 Y HA 0.351 4.900 4.550 -0.001 0.000 0.337 97 Y C -2.459 173.524 175.900 0.139 0.000 0.961 97 Y CA -1.974 56.241 58.100 0.191 0.000 1.186 97 Y CB 1.249 39.931 38.460 0.369 0.000 1.139 97 Y HN 0.290 nan 8.280 nan 0.000 0.494 109 V N 2.147 122.028 119.914 -0.054 0.000 2.638 109 V HA 0.562 4.681 4.120 -0.001 0.000 0.306 109 V C -0.546 175.507 176.094 -0.068 0.000 1.052 109 V CA -0.762 61.503 62.300 -0.058 0.000 0.885 109 V CB 2.025 33.801 31.823 -0.078 0.000 0.999 109 V HN 0.600 nan 8.190 nan 0.000 0.424 110 R N 3.689 124.201 120.500 0.020 0.000 2.451 110 R HA 0.655 4.995 4.340 -0.001 0.000 0.307 110 R C -1.664 174.702 176.300 0.109 0.000 0.965 110 R CA -0.703 55.437 56.100 0.067 0.000 0.865 110 R CB 1.537 31.848 30.300 0.018 0.000 1.174 110 R HN 0.643 nan 8.270 nan 0.000 0.455 111 L N 3.848 125.172 121.223 0.169 0.000 2.272 111 L HA 0.408 4.747 4.340 -0.001 0.000 0.289 111 L C -0.929 176.032 176.870 0.152 0.000 1.032 111 L CA 0.208 55.115 54.840 0.112 0.000 0.810 111 L CB 1.381 43.394 42.059 -0.077 0.000 1.205 111 L HN 0.629 nan 8.230 nan 0.000 0.422 112 E N 4.699 125.003 120.200 0.174 0.000 2.199 112 E HA 0.252 4.602 4.350 -0.001 0.000 0.265 112 E C -1.167 175.565 176.600 0.220 0.000 0.882 112 E CA -0.919 55.582 56.400 0.169 0.000 0.759 112 E CB 1.983 31.740 29.700 0.096 0.000 1.148 112 E HN 0.411 nan 8.360 nan 0.000 0.412 113 K N 3.771 124.264 120.400 0.155 0.000 2.412 113 K HA 0.088 4.407 4.320 -0.001 0.000 0.281 113 K C 0.268 176.826 176.600 -0.071 0.000 1.027 113 K CA 0.073 56.351 56.287 -0.014 0.000 0.989 113 K CB 0.507 32.977 32.500 -0.051 0.000 0.935 113 K HN 0.577 nan 8.250 nan 0.000 0.475 114 L N 2.593 123.707 121.223 -0.182 0.000 2.388 114 L HA 0.066 4.406 4.340 -0.001 0.000 0.209 114 L C 1.066 177.804 176.870 -0.221 0.000 1.061 114 L CA 0.023 54.761 54.840 -0.171 0.000 0.834 114 L CB 0.036 41.984 42.059 -0.185 0.000 1.029 114 L HN 0.741 nan 8.230 nan 0.000 0.473 115 T N -2.230 112.142 114.554 -0.302 0.000 2.881 115 T HA 0.286 4.635 4.350 -0.001 0.000 0.278 115 T C -0.252 174.360 174.700 -0.147 0.000 0.982 115 T CA -0.655 61.222 62.100 -0.372 0.000 0.989 115 T CB 2.190 70.615 68.868 -0.738 0.000 1.058 115 T HN 0.035 nan 8.240 nan 0.000 0.529 116 E N 0.638 120.783 120.200 -0.091 0.000 2.175 116 E HA 0.408 4.758 4.350 -0.001 0.000 0.278 116 E C -0.789 175.883 176.600 0.120 0.000 0.969 116 E CA -0.820 55.602 56.400 0.037 0.000 0.796 116 E CB 0.881 30.613 29.700 0.054 0.000 1.104 116 E HN 0.845 nan 8.360 nan 0.000 0.395 117 T N 1.671 116.278 114.554 0.088 0.000 2.991 117 T HA 0.251 4.601 4.350 -0.001 0.000 0.347 117 T C 0.416 175.118 174.700 0.002 0.000 1.122 117 T CA -0.703 61.439 62.100 0.070 0.000 1.062 117 T CB 1.225 70.133 68.868 0.066 0.000 1.043 117 T HN 0.483 nan 8.240 nan 0.000 0.491 118 Q N 1.560 121.372 119.800 0.020 0.000 2.354 118 Q HA 0.047 4.387 4.340 -0.001 0.000 0.203 118 Q C 1.757 177.741 176.000 -0.028 0.000 0.933 118 Q CA 0.877 56.678 55.803 -0.002 0.000 0.901 118 Q CB 0.334 29.128 28.738 0.092 0.000 1.007 118 Q HN 0.878 nan 8.270 nan 0.000 0.495 119 S N -1.446 114.244 115.700 -0.018 0.000 2.733 119 S HA 0.114 4.584 4.470 -0.001 0.000 0.247 119 S C 0.576 175.153 174.600 -0.039 0.000 1.043 119 S CA -0.056 58.129 58.200 -0.025 0.000 1.066 119 S CB 0.583 63.779 63.200 -0.006 0.000 1.045 119 S HN 0.237 nan 8.310 nan 0.000 0.586 120 T N -1.520 113.011 114.554 -0.039 0.000 2.831 120 T HA 0.783 5.132 4.350 -0.001 0.000 0.287 120 T C -0.600 174.074 174.700 -0.043 0.000 1.070 120 T CA -0.631 61.445 62.100 -0.039 0.000 1.010 120 T CB 1.691 70.541 68.868 -0.030 0.000 1.264 120 T HN 0.041 nan 8.240 nan 0.000 0.532 121 S N -1.884 113.789 115.700 -0.046 0.000 2.667 121 S HA 0.881 5.351 4.470 -0.001 0.000 0.292 121 S C -0.541 174.010 174.600 -0.082 0.000 1.126 121 S CA -0.293 57.864 58.200 -0.071 0.000 0.881 121 S CB 1.345 64.492 63.200 -0.088 0.000 1.132 121 S HN 1.339 nan 8.310 nan 0.000 0.492 122 G N 1.085 109.757 108.800 -0.214 0.000 2.612 122 G HA2 0.671 4.631 3.960 -0.001 0.000 0.298 122 G HA3 0.671 4.631 3.960 -0.001 0.000 0.298 122 G C -1.796 172.796 174.900 -0.513 0.000 1.336 122 G CA -0.744 44.229 45.100 -0.212 0.000 0.953 122 G HN 0.649 nan 8.290 nan 0.000 0.482 123 R N -0.091 120.330 120.500 -0.132 0.000 2.562 123 R HA 0.531 4.870 4.340 -0.001 0.000 0.298 123 R C -1.675 174.769 176.300 0.242 0.000 0.961 123 R CA -0.689 55.389 56.100 -0.038 0.000 0.881 123 R CB 2.523 32.810 30.300 -0.021 0.000 1.159 123 R HN 0.413 nan 8.270 nan 0.000 0.450 124 F N 3.468 123.492 119.950 0.123 0.000 2.507 124 F HA 0.372 4.899 4.527 -0.001 0.000 0.325 124 F C -0.209 175.492 175.800 -0.164 0.000 1.116 124 F CA -0.988 56.929 58.000 -0.138 0.000 0.930 124 F CB 1.153 39.894 39.000 -0.431 0.000 1.146 124 F HN 0.422 nan 8.300 nan 0.000 0.447 125 L N 5.342 125.945 121.223 -1.033 0.000 2.808 125 L HA 0.524 4.864 4.340 -0.001 0.000 0.246 125 L C 0.640 176.958 176.870 -0.919 0.000 1.153 125 L CA 0.232 54.624 54.840 -0.746 0.000 0.956 125 L CB -0.434 41.359 42.059 -0.444 0.000 1.270 125 L HN 0.935 nan 8.230 nan 0.000 0.528 126 G N -0.137 107.546 108.800 -1.861 0.000 2.462 126 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.685 126 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.685 126 G C -1.040 173.312 174.900 -0.913 0.000 1.295 126 G CA -0.930 43.481 45.100 -1.148 0.000 0.941 126 G HN -0.125 nan 8.290 nan 0.000 0.554 138 L N 1.869 123.086 121.223 -0.009 0.000 2.468 138 L HA 0.498 4.837 4.340 -0.001 0.000 0.254 138 L C -1.924 174.887 176.870 -0.097 0.000 1.171 138 L CA -2.118 52.705 54.840 -0.029 0.000 0.809 138 L CB 0.268 42.331 42.059 0.008 0.000 1.155 138 L HN 0.425 nan 8.230 nan 0.000 0.473 139 P HA 0.055 nan 4.420 nan 0.000 0.265 139 P C -1.105 176.023 177.300 -0.286 0.000 1.193 139 P CA 0.186 63.154 63.100 -0.219 0.000 0.765 139 P CB 0.253 31.801 31.700 -0.254 0.000 0.823 140 K N 3.198 123.498 120.400 -0.165 0.000 2.800 140 K HA 0.237 4.556 4.320 -0.001 0.000 0.185 140 K C -0.179 176.372 176.600 -0.081 0.000 1.082 140 K CA -0.341 55.873 56.287 -0.121 0.000 0.978 140 K CB 0.742 33.197 32.500 -0.076 0.000 1.364 140 K HN 0.305 nan 8.250 nan 0.000 0.592 141 R N 1.185 121.637 120.500 -0.080 0.000 2.267 141 R HA 0.128 4.468 4.340 -0.001 0.000 0.319 141 R C 0.659 176.952 176.300 -0.010 0.000 1.067 141 R CA -0.041 56.036 56.100 -0.037 0.000 0.936 141 R CB 0.738 31.041 30.300 0.005 0.000 1.006 141 R HN 0.207 nan 8.270 nan 0.000 0.452 142 K N 1.994 122.374 120.400 -0.033 0.000 2.305 142 K HA 0.007 4.326 4.320 -0.001 0.000 0.199 142 K C 0.244 176.834 176.600 -0.018 0.000 1.047 142 K CA 0.728 57.006 56.287 -0.014 0.000 0.976 142 K CB 0.317 32.811 32.500 -0.010 0.000 0.765 142 K HN 0.325 nan 8.250 nan 0.000 0.474 143 R N 1.429 121.866 120.500 -0.105 0.000 2.357 143 R HA 0.196 4.535 4.340 -0.001 0.000 0.296 143 R C -0.458 175.817 176.300 -0.042 0.000 1.052 143 R CA 0.081 56.060 56.100 -0.201 0.000 0.988 143 R CB 0.941 30.742 30.300 -0.833 0.000 1.025 143 R HN 0.065 nan 8.270 nan 0.000 0.469 144 Q N 2.280 122.124 119.800 0.074 0.000 2.305 144 Q HA 0.505 4.845 4.340 -0.001 0.000 0.271 144 Q C -1.262 174.826 176.000 0.147 0.000 1.046 144 Q CA -0.601 55.230 55.803 0.047 0.000 0.798 144 Q CB 3.032 31.534 28.738 -0.394 0.000 1.286 144 Q HN 0.525 nan 8.270 nan 0.000 0.435 145 I N 1.014 121.792 120.570 0.347 0.000 2.619 145 I HA 0.420 4.590 4.170 -0.001 0.000 0.292 145 I C -1.448 174.965 176.117 0.494 0.000 1.100 145 I CA -0.467 61.035 61.300 0.337 0.000 1.043 145 I CB 1.947 40.208 38.000 0.435 0.000 1.239 145 I HN 0.668 nan 8.210 nan 0.000 0.420 146 E N 6.281 126.648 120.200 0.279 0.000 2.199 146 E HA 0.447 4.797 4.350 -0.001 0.000 0.269 146 E C -1.883 174.778 176.600 0.101 0.000 0.899 146 E CA -0.633 56.010 56.400 0.404 0.000 0.772 146 E CB 1.490 31.473 29.700 0.472 0.000 1.155 146 E HN 0.473 nan 8.360 nan 0.000 0.408 147 F N 4.336 124.442 119.950 0.260 0.000 2.444 147 F HA 0.476 5.002 4.527 -0.001 0.000 0.342 147 F C -0.025 175.901 175.800 0.210 0.000 1.121 147 F CA -0.625 57.511 58.000 0.225 0.000 0.997 147 F CB 1.144 40.239 39.000 0.159 0.000 1.130 147 F HN 0.298 nan 8.300 nan 0.000 0.454 148 I N 2.561 123.345 120.570 0.356 0.000 2.509 148 I HA 0.842 5.012 4.170 -0.001 0.000 0.293 148 I C 0.234 176.539 176.117 0.314 0.000 1.020 148 I CA -0.359 61.120 61.300 0.299 0.000 1.088 148 I CB 1.814 39.967 38.000 0.254 0.000 1.267 148 I HN 0.756 nan 8.210 nan 0.000 0.430 149 G N 4.202 113.173 108.800 0.285 0.000 2.335 149 G HA2 0.316 4.276 3.960 -0.001 0.000 0.291 149 G HA3 0.316 4.276 3.960 -0.001 0.000 0.291 149 G C -2.044 173.018 174.900 0.271 0.000 1.261 149 G CA -0.367 44.906 45.100 0.288 0.000 0.871 149 G HN 0.575 nan 8.290 nan 0.000 0.491 150 D N -1.354 119.194 120.400 0.246 0.000 2.636 150 D HA 0.543 5.183 4.640 -0.001 0.000 0.236 150 D C 1.774 178.196 176.300 0.203 0.000 1.176 150 D CA 0.544 54.661 54.000 0.196 0.000 1.081 150 D CB -0.151 40.686 40.800 0.061 0.000 1.213 150 D HN 0.294 nan 8.370 nan 0.000 0.633 151 S N -0.813 114.960 115.700 0.121 0.000 2.381 151 S HA -0.176 4.294 4.470 -0.001 0.000 0.230 151 S C 1.762 176.620 174.600 0.429 0.000 1.052 151 S CA 1.326 59.651 58.200 0.208 0.000 1.068 151 S CB -0.645 62.568 63.200 0.022 0.000 0.918 151 S HN 0.382 nan 8.310 nan 0.000 0.448 152 F N 2.016 122.160 119.950 0.322 0.000 2.095 152 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 152 F C 2.875 178.850 175.800 0.291 0.000 1.104 152 F CA 0.937 59.161 58.000 0.374 0.000 1.232 152 F CB -1.963 37.303 39.000 0.444 0.000 0.987 152 F HN 0.175 nan 8.300 nan 0.000 0.475 153 T N -0.092 114.718 114.554 0.426 0.000 2.821 153 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 153 T C 2.348 177.006 174.700 -0.069 0.000 1.046 153 T CA 1.093 63.212 62.100 0.033 0.000 1.139 153 T CB -0.544 68.466 68.868 0.236 0.000 0.871 153 T HN 0.046 nan 8.240 nan 0.000 0.454 154 V N 0.540 120.524 119.914 0.117 0.000 2.427 154 V HA 0.086 4.206 4.120 -0.001 0.000 0.248 154 V C 2.145 178.265 176.094 0.044 0.000 1.051 154 V CA 1.664 64.026 62.300 0.103 0.000 1.048 154 V CB -1.032 30.903 31.823 0.186 0.000 0.666 154 V HN 0.728 nan 8.190 nan 0.000 0.456 155 G N -1.442 107.418 108.800 0.101 0.000 2.134 155 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.209 155 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.209 155 G C 0.095 175.073 174.900 0.131 0.000 0.993 155 G CA -0.012 45.132 45.100 0.073 0.000 0.669 155 G HN 0.573 nan 8.290 nan 0.000 0.519 156 Y N 0.940 121.267 120.300 0.045 0.000 2.831 156 Y HA 0.184 4.734 4.550 -0.001 0.000 0.378 156 Y C 1.647 177.506 175.900 -0.068 0.000 1.332 156 Y CA 1.539 59.616 58.100 -0.038 0.000 1.693 156 Y CB -0.138 38.268 38.460 -0.090 0.000 1.191 156 Y HN 1.573 nan 8.280 nan 0.000 0.516 157 G N 4.498 113.188 108.800 -0.183 0.000 2.203 157 G HA2 -0.457 3.503 3.960 -0.001 0.000 0.263 157 G HA3 -0.457 3.503 3.960 -0.001 0.000 0.263 157 G C 0.826 175.704 174.900 -0.037 0.000 1.012 157 G CA 0.647 45.643 45.100 -0.174 0.000 0.749 157 G HN 0.921 nan 8.290 nan 0.000 0.512 158 N N 0.378 119.076 118.700 -0.004 0.000 2.309 158 N HA -0.086 4.653 4.740 -0.001 0.000 0.182 158 N C 1.821 177.309 175.510 -0.037 0.000 1.018 158 N CA 2.383 55.438 53.050 0.008 0.000 0.876 158 N CB -0.943 37.552 38.487 0.014 0.000 0.972 158 N HN 0.811 nan 8.380 nan 0.000 0.434 159 T N -4.136 110.379 114.554 -0.066 0.000 3.122 159 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 159 T C 0.491 175.146 174.700 -0.075 0.000 1.067 159 T CA -0.500 61.557 62.100 -0.070 0.000 0.966 159 T CB -0.415 68.406 68.868 -0.078 0.000 1.002 159 T HN 0.151 nan 8.240 nan 0.000 0.542 160 S N 3.291 118.941 115.700 -0.084 0.000 2.531 160 S HA 0.266 4.736 4.470 -0.001 0.000 0.279 160 S C -1.136 173.416 174.600 -0.079 0.000 1.305 160 S CA -1.276 56.870 58.200 -0.089 0.000 1.058 160 S CB 0.961 64.092 63.200 -0.115 0.000 0.899 160 S HN 0.247 nan 8.310 nan 0.000 0.493 161 P HA 0.111 nan 4.420 nan 0.000 0.241 161 P C 0.039 177.291 177.300 -0.080 0.000 1.191 161 P CA 0.158 63.217 63.100 -0.068 0.000 0.771 161 P CB 0.223 31.892 31.700 -0.053 0.000 0.929 162 S N -0.451 115.196 115.700 -0.087 0.000 2.536 162 S HA 0.409 4.879 4.470 -0.001 0.000 0.298 162 S C 0.917 175.440 174.600 -0.128 0.000 1.083 162 S CA -0.740 57.403 58.200 -0.095 0.000 0.995 162 S CB 1.431 64.593 63.200 -0.062 0.000 1.058 162 S HN -0.160 nan 8.310 nan 0.000 0.488 163 R N 0.994 121.401 120.500 -0.156 0.000 2.276 163 R HA 0.187 4.526 4.340 -0.001 0.000 0.196 163 R C 0.254 176.534 176.300 -0.033 0.000 0.961 163 R CA 0.221 56.212 56.100 -0.182 0.000 1.024 163 R CB 0.202 30.250 30.300 -0.420 0.000 0.940 163 R HN 0.614 nan 8.270 nan 0.000 0.480 164 E N 1.070 121.269 120.200 -0.002 0.000 2.089 164 E HA 0.173 4.523 4.350 -0.001 0.000 0.284 164 E C -1.350 175.262 176.600 0.019 0.000 1.023 164 E CA -0.310 56.134 56.400 0.073 0.000 0.819 164 E CB 0.763 30.505 29.700 0.070 0.000 1.076 164 E HN 0.124 nan 8.360 nan 0.000 0.396 165 c N 3.850 122.478 118.600 0.046 0.000 2.481 165 c HA 0.331 4.900 4.570 -0.001 0.000 0.324 165 c C 0.512 174.666 174.090 0.107 0.000 1.170 165 c CA -0.960 55.362 56.329 -0.012 0.000 1.361 165 c CB 0.798 43.181 42.510 -0.213 0.000 1.977 165 c HN 0.841 nan 8.230 nan 0.000 0.459 166 T N -0.863 113.728 114.554 0.061 0.000 2.680 166 T HA 0.082 4.431 4.350 -0.001 0.000 0.314 166 T C 0.827 175.560 174.700 0.055 0.000 1.045 166 T CA 0.208 62.347 62.100 0.065 0.000 1.025 166 T CB 0.589 69.478 68.868 0.035 0.000 1.000 166 T HN 0.627 nan 8.240 nan 0.000 0.535 167 D N -0.227 120.203 120.400 0.050 0.000 2.144 167 D HA -0.095 4.545 4.640 -0.001 0.000 0.199 167 D C 1.930 178.248 176.300 0.029 0.000 0.984 167 D CA 1.245 55.267 54.000 0.037 0.000 0.834 167 D CB -0.243 40.570 40.800 0.022 0.000 0.955 167 D HN 0.804 nan 8.370 nan 0.000 0.465 168 E N 0.601 120.813 120.200 0.020 0.000 2.051 168 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 168 E C 1.782 178.421 176.600 0.065 0.000 0.991 168 E CA 0.861 57.281 56.400 0.035 0.000 0.799 168 E CB 0.142 29.847 29.700 0.009 0.000 0.748 168 E HN 0.316 nan 8.360 nan 0.000 0.449 169 E N 0.341 120.552 120.200 0.019 0.000 2.077 169 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 169 E C 2.127 178.690 176.600 -0.062 0.000 0.989 169 E CA 0.863 57.253 56.400 -0.016 0.000 0.800 169 E CB -0.098 29.583 29.700 -0.032 0.000 0.746 169 E HN 0.159 nan 8.360 nan 0.000 0.452 170 L N 0.602 121.772 121.223 -0.088 0.000 1.994 170 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 170 L C 2.096 178.868 176.870 -0.165 0.000 1.071 170 L CA 1.667 56.380 54.840 -0.211 0.000 0.745 170 L CB -0.718 41.193 42.059 -0.247 0.000 0.892 170 L HN 0.117 nan 8.230 nan 0.000 0.431 171 F N 0.509 120.353 119.950 -0.177 0.000 2.095 171 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 171 F C 2.515 178.238 175.800 -0.129 0.000 1.104 171 F CA 2.358 60.273 58.000 -0.143 0.000 1.232 171 F CB -0.271 38.669 39.000 -0.100 0.000 0.987 171 F HN 0.074 nan 8.300 nan 0.000 0.475 172 K N -0.599 119.760 120.400 -0.068 0.000 2.155 172 K HA -0.101 4.219 4.320 -0.001 0.000 0.203 172 K C 1.712 178.185 176.600 -0.212 0.000 1.052 172 K CA 1.593 57.791 56.287 -0.148 0.000 0.948 172 K CB -0.206 32.311 32.500 0.027 0.000 0.728 172 K HN 0.483 nan 8.250 nan 0.000 0.448 173 T N -2.686 111.755 114.554 -0.189 0.000 3.086 173 T HA 0.094 4.443 4.350 -0.001 0.000 0.250 173 T C 0.463 175.048 174.700 -0.193 0.000 1.074 173 T CA -0.301 61.698 62.100 -0.168 0.000 0.988 173 T CB 0.243 69.028 68.868 -0.137 0.000 0.988 173 T HN -0.166 nan 8.240 nan 0.000 0.530 174 T N 4.298 118.697 114.554 -0.259 0.000 2.737 174 T HA 0.305 4.654 4.350 -0.001 0.000 0.296 174 T C -0.310 174.256 174.700 -0.223 0.000 0.922 174 T CA -0.382 61.579 62.100 -0.232 0.000 1.079 174 T CB 0.254 68.962 68.868 -0.267 0.000 0.892 174 T HN 0.262 nan 8.240 nan 0.000 0.514 175 N N 2.024 120.634 118.700 -0.151 0.000 2.617 175 N HA 0.181 4.920 4.740 -0.001 0.000 0.263 175 N C 0.717 176.163 175.510 -0.108 0.000 1.074 175 N CA -0.369 52.599 53.050 -0.137 0.000 0.841 175 N CB 1.314 39.731 38.487 -0.117 0.000 1.221 175 N HN 0.338 nan 8.380 nan 0.000 0.529 176 S N 1.619 117.259 115.700 -0.100 0.000 2.423 176 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 176 S C 1.525 176.059 174.600 -0.111 0.000 1.014 176 S CA 0.789 58.937 58.200 -0.088 0.000 0.965 176 S CB 0.163 63.337 63.200 -0.042 0.000 0.785 176 S HN 0.576 nan 8.310 nan 0.000 0.495 177 Q N 0.251 120.000 119.800 -0.085 0.000 2.369 177 Q HA 0.190 4.530 4.340 -0.001 0.000 0.206 177 Q C 1.359 177.283 176.000 -0.127 0.000 0.963 177 Q CA 0.658 56.407 55.803 -0.089 0.000 0.894 177 Q CB -0.214 28.500 28.738 -0.040 0.000 0.965 177 Q HN 0.492 nan 8.270 nan 0.000 0.475 178 M N -0.638 118.891 119.600 -0.118 0.000 2.428 178 M HA 0.229 4.709 4.480 -0.001 0.000 0.239 178 M C 0.641 176.865 176.300 -0.126 0.000 1.121 178 M CA -0.235 54.999 55.300 -0.111 0.000 1.019 178 M CB -0.357 32.193 32.600 -0.084 0.000 1.485 178 M HN -0.119 nan 8.290 nan 0.000 0.484 179 A N 0.642 123.356 122.820 -0.177 0.000 2.346 179 A HA 0.279 4.599 4.320 -0.001 0.000 0.252 179 A C 1.069 178.458 177.584 -0.326 0.000 1.089 179 A CA -0.389 51.502 52.037 -0.243 0.000 0.797 179 A CB -0.121 18.674 19.000 -0.341 0.000 1.047 179 A HN 0.472 nan 8.150 nan 0.000 0.494 180 F N -0.123 119.694 119.950 -0.221 0.000 2.202 180 F HA 0.042 4.569 4.527 -0.001 0.000 0.301 180 F C 1.829 177.337 175.800 -0.487 0.000 1.082 180 F CA 1.013 58.856 58.000 -0.262 0.000 1.313 180 F CB -1.216 37.675 39.000 -0.182 0.000 1.024 180 F HN 0.459 nan 8.300 nan 0.000 0.495 181 G N 1.476 109.570 108.800 -1.176 0.000 2.484 181 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.215 181 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.215 181 G C -0.643 173.654 174.900 -1.006 0.000 1.219 181 G CA 1.006 45.002 45.100 -1.840 0.000 0.791 181 G HN 0.306 nan 8.290 nan 0.000 0.550 182 P HA -0.024 nan 4.420 nan 0.000 0.218 182 P C 2.024 178.990 177.300 -0.557 0.000 1.148 182 P CA 0.671 63.158 63.100 -1.022 0.000 0.822 182 P CB -0.066 31.217 31.700 -0.695 0.000 0.784 183 L N -1.497 119.517 121.223 -0.348 0.000 2.027 183 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 183 L C 2.299 179.120 176.870 -0.082 0.000 1.074 183 L CA 1.832 56.567 54.840 -0.175 0.000 0.745 183 L CB -1.676 40.315 42.059 -0.113 0.000 0.898 183 L HN 0.029 nan 8.230 nan 0.000 0.433 184 T N 0.181 114.728 114.554 -0.011 0.000 2.652 184 T HA -0.237 4.112 4.350 -0.001 0.000 0.267 184 T C 2.030 176.927 174.700 0.327 0.000 1.039 184 T CA 1.515 63.755 62.100 0.233 0.000 1.153 184 T CB -0.382 68.759 68.868 0.455 0.000 0.863 184 T HN 0.451 nan 8.240 nan 0.000 0.428 185 A N 1.798 124.749 122.820 0.218 0.000 1.892 185 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 185 A C 2.253 179.954 177.584 0.196 0.000 1.188 185 A CA 1.907 54.115 52.037 0.285 0.000 0.631 185 A CB -0.561 18.561 19.000 0.203 0.000 0.822 185 A HN 0.493 nan 8.150 nan 0.000 0.447 186 K N -0.465 119.957 120.400 0.037 0.000 2.209 186 K HA -0.018 4.302 4.320 -0.001 0.000 0.204 186 K C 2.163 178.739 176.600 -0.039 0.000 1.048 186 K CA 0.874 57.166 56.287 0.007 0.000 0.940 186 K CB -0.279 32.190 32.500 -0.051 0.000 0.729 186 K HN 0.479 nan 8.250 nan 0.000 0.451 187 A N 0.428 123.199 122.820 -0.082 0.000 1.969 187 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 187 A C 1.462 178.799 177.584 -0.411 0.000 1.169 187 A CA 1.185 53.054 52.037 -0.280 0.000 0.635 187 A CB -0.353 18.396 19.000 -0.417 0.000 0.810 187 A HN 0.235 nan 8.150 nan 0.000 0.445 188 F N -1.032 118.912 119.950 -0.011 0.000 2.695 188 F HA 0.210 4.736 4.527 -0.001 0.000 0.303 188 F C 0.600 176.271 175.800 -0.216 0.000 1.091 188 F CA 0.021 57.944 58.000 -0.130 0.000 1.300 188 F CB 0.062 38.933 39.000 -0.216 0.000 1.071 188 F HN 0.255 nan 8.300 nan 0.000 0.578 189 D N 1.257 121.661 120.400 0.007 0.000 2.699 189 D HA -0.193 4.447 4.640 -0.001 0.000 0.239 189 D C -0.101 176.187 176.300 -0.020 0.000 1.136 189 D CA 0.603 54.596 54.000 -0.012 0.000 0.668 189 D CB -0.801 39.972 40.800 -0.046 0.000 1.060 189 D HN 0.310 nan 8.370 nan 0.000 0.429 190 A N 0.779 123.624 122.820 0.042 0.000 2.312 190 A HA 0.528 4.848 4.320 -0.001 0.000 0.326 190 A C 0.172 177.932 177.584 0.293 0.000 1.172 190 A CA -0.638 51.434 52.037 0.057 0.000 0.821 190 A CB 0.934 19.922 19.000 -0.021 0.000 1.166 190 A HN 0.213 nan 8.150 nan 0.000 0.493 191 D N 0.678 121.274 120.400 0.327 0.000 2.372 191 D HA 0.425 5.064 4.640 -0.001 0.000 0.243 191 D C -0.740 175.948 176.300 0.647 0.000 1.121 191 D CA 1.182 55.459 54.000 0.462 0.000 0.898 191 D CB 0.627 41.725 40.800 0.498 0.000 1.202 191 D HN 0.486 nan 8.370 nan 0.000 0.428 192 Y N -1.540 119.059 120.300 0.498 0.000 2.553 192 Y HA 0.538 5.087 4.550 -0.001 0.000 0.347 192 Y C -0.638 175.337 175.900 0.125 0.000 1.019 192 Y CA -1.096 57.278 58.100 0.456 0.000 1.032 192 Y CB 1.254 39.956 38.460 0.403 0.000 1.284 192 Y HN 0.091 nan 8.280 nan 0.000 0.466 193 Q N 2.848 122.803 119.800 0.259 0.000 2.353 193 Q HA 0.531 4.870 4.340 -0.001 0.000 0.268 193 Q C -1.376 174.756 176.000 0.220 0.000 1.045 193 Q CA -1.044 54.719 55.803 -0.067 0.000 0.811 193 Q CB 2.807 31.253 28.738 -0.488 0.000 1.305 193 Q HN 0.627 nan 8.270 nan 0.000 0.447 194 I N 3.027 123.687 120.570 0.151 0.000 2.460 194 I HA 0.226 4.396 4.170 -0.001 0.000 0.277 194 I C -0.644 175.539 176.117 0.109 0.000 1.057 194 I CA -0.597 60.821 61.300 0.196 0.000 1.179 194 I CB 0.569 38.668 38.000 0.165 0.000 1.329 194 I HN 0.427 nan 8.210 nan 0.000 0.478 195 N N 5.812 124.528 118.700 0.026 0.000 2.918 195 N HA 0.555 5.295 4.740 -0.001 0.000 0.247 195 N C -0.176 175.413 175.510 0.131 0.000 1.117 195 N CA 0.006 52.898 53.050 -0.263 0.000 1.005 195 N CB 1.757 39.868 38.487 -0.627 0.000 1.297 195 N HN 0.647 nan 8.380 nan 0.000 0.513 196 A N 0.261 123.372 122.820 0.486 0.000 2.556 196 A HA 0.784 5.104 4.320 -0.001 0.000 0.294 196 A C -0.715 177.178 177.584 0.514 0.000 1.091 196 A CA -0.658 51.659 52.037 0.467 0.000 0.704 196 A CB 1.879 21.069 19.000 0.316 0.000 1.300 196 A HN 0.201 nan 8.150 nan 0.000 0.406 197 S N 0.090 116.038 115.700 0.413 0.000 2.603 197 S HA 0.550 5.020 4.470 -0.001 0.000 0.274 197 S C -0.568 174.301 174.600 0.448 0.000 1.168 197 S CA -0.329 58.091 58.200 0.367 0.000 0.963 197 S CB 1.210 64.549 63.200 0.233 0.000 1.078 197 S HN 0.974 nan 8.310 nan 0.000 0.477 198 S N 2.570 118.474 115.700 0.340 0.000 2.537 198 S HA 0.449 4.919 4.470 -0.001 0.000 0.286 198 S C 1.428 176.086 174.600 0.096 0.000 1.299 198 S CA 0.930 59.266 58.200 0.228 0.000 1.067 198 S CB 0.581 63.948 63.200 0.279 0.000 0.864 198 S HN 1.655 nan 8.310 nan 0.000 0.494 199 G N 2.256 111.041 108.800 -0.026 0.000 2.217 199 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.246 199 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.246 199 G C -0.052 174.711 174.900 -0.230 0.000 0.990 199 G CA -0.374 44.624 45.100 -0.171 0.000 0.627 199 G HN 0.550 nan 8.290 nan 0.000 0.522 200 F N 1.159 121.140 119.950 0.051 0.000 2.377 200 F HA 0.663 5.190 4.527 -0.001 0.000 0.328 200 F C 1.163 176.964 175.800 0.001 0.000 1.094 200 F CA 0.421 58.446 58.000 0.042 0.000 1.093 200 F CB 1.666 40.707 39.000 0.068 0.000 1.214 200 F HN 0.238 nan 8.300 nan 0.000 0.518 201 G N 1.207 110.117 108.800 0.184 0.000 3.108 201 G HA2 0.404 4.364 3.960 -0.001 0.000 0.268 201 G HA3 0.404 4.364 3.960 -0.001 0.000 0.268 201 G C 0.562 175.453 174.900 -0.016 0.000 1.361 201 G CA -0.677 44.446 45.100 0.037 0.000 1.047 201 G HN 0.450 nan 8.290 nan 0.000 0.540 202 I N -0.107 120.408 120.570 -0.091 0.000 2.163 202 I HA -0.086 4.084 4.170 -0.001 0.000 0.240 202 I C 2.528 178.576 176.117 -0.115 0.000 1.081 202 I CA 2.110 63.264 61.300 -0.244 0.000 1.353 202 I CB -0.562 37.134 38.000 -0.506 0.000 1.054 202 I HN 0.340 nan 8.210 nan 0.000 0.407 203 V N -2.884 117.017 119.914 -0.023 0.000 3.473 203 V HA 0.320 4.440 4.120 -0.001 0.000 0.253 203 V C 0.987 177.166 176.094 0.142 0.000 1.340 203 V CA -0.302 62.060 62.300 0.103 0.000 1.103 203 V CB 0.256 32.199 31.823 0.201 0.000 0.881 203 V HN 0.243 nan 8.190 nan 0.000 0.451 204 R N 1.438 121.884 120.500 -0.090 0.000 2.621 204 R HA 0.525 4.864 4.340 -0.001 0.000 0.292 204 R C -1.173 175.067 176.300 -0.099 0.000 0.969 204 R CA -0.552 55.460 56.100 -0.146 0.000 0.887 204 R CB 1.628 31.537 30.300 -0.651 0.000 1.180 204 R HN 0.447 nan 8.270 nan 0.000 0.450 205 N N 1.725 120.410 118.700 -0.024 0.000 2.518 205 N HA 0.077 4.816 4.740 -0.001 0.000 0.284 205 N C -1.031 174.431 175.510 -0.079 0.000 1.230 205 N CA -0.529 52.492 53.050 -0.049 0.000 0.941 205 N CB 0.370 38.805 38.487 -0.087 0.000 1.219 205 N HN 0.481 nan 8.380 nan 0.000 0.560 206 Y N 1.816 122.015 120.300 -0.169 0.000 2.916 206 Y HA -0.226 4.324 4.550 -0.001 0.000 0.344 206 Y C 1.067 176.908 175.900 -0.098 0.000 1.282 206 Y CA 0.681 58.700 58.100 -0.135 0.000 1.604 206 Y CB -0.423 37.956 38.460 -0.134 0.000 1.207 206 Y HN 0.673 nan 8.280 nan 0.000 0.561 207 N N 3.755 121.958 118.700 -0.827 0.000 2.708 207 N HA -0.216 4.524 4.740 -0.001 0.000 0.251 207 N C 0.707 176.060 175.510 -0.262 0.000 1.123 207 N CA 1.889 54.561 53.050 -0.630 0.000 0.739 207 N CB -1.373 36.626 38.487 -0.814 0.000 1.113 207 N HN 1.503 nan 8.380 nan 0.000 0.561 208 G N -2.088 106.617 108.800 -0.158 0.000 2.143 208 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.248 208 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.248 208 G C 0.273 175.173 174.900 -0.001 0.000 0.991 208 G CA 1.337 46.429 45.100 -0.013 0.000 0.689 208 G HN 1.322 nan 8.290 nan 0.000 0.522 209 T N -1.573 112.957 114.554 -0.041 0.000 2.813 209 T HA 0.499 4.849 4.350 -0.001 0.000 0.297 209 T C 1.049 175.749 174.700 -0.001 0.000 1.036 209 T CA 0.589 62.676 62.100 -0.023 0.000 1.044 209 T CB 1.117 69.964 68.868 -0.035 0.000 0.993 209 T HN 1.529 nan 8.240 nan 0.000 0.535 210 S N 2.533 118.244 115.700 0.018 0.000 3.247 210 S HA -0.076 4.394 4.470 -0.001 0.000 0.341 210 S C -1.230 173.439 174.600 0.116 0.000 0.924 210 S CA 0.368 58.616 58.200 0.080 0.000 1.323 210 S CB -1.151 62.136 63.200 0.144 0.000 0.918 210 S HN 0.822 nan 8.310 nan 0.000 0.523 211 P HA -0.093 nan 4.420 nan 0.000 0.228 211 P C 0.958 178.309 177.300 0.085 0.000 1.151 211 P CA 1.119 64.278 63.100 0.099 0.000 0.770 211 P CB -0.002 31.724 31.700 0.044 0.000 0.786 212 D N -0.947 119.503 120.400 0.083 0.000 2.340 212 D HA 0.012 4.652 4.640 -0.001 0.000 0.220 212 D C 0.469 176.833 176.300 0.106 0.000 1.039 212 D CA 0.415 54.458 54.000 0.072 0.000 0.866 212 D CB 0.175 41.008 40.800 0.054 0.000 0.913 212 D HN 0.203 nan 8.370 nan 0.000 0.523 213 K N -0.493 120.004 120.400 0.162 0.000 2.409 213 K HA 0.587 4.907 4.320 -0.001 0.000 0.252 213 K C -0.684 176.066 176.600 0.250 0.000 1.036 213 K CA -0.826 55.580 56.287 0.198 0.000 0.871 213 K CB 2.350 35.011 32.500 0.269 0.000 1.374 213 K HN 0.104 nan 8.250 nan 0.000 0.459 214 S N -0.646 115.174 115.700 0.199 0.000 2.611 214 S HA 0.198 4.668 4.470 -0.001 0.000 0.268 214 S C 0.145 174.750 174.600 0.008 0.000 1.156 214 S CA -0.915 57.412 58.200 0.212 0.000 0.817 214 S CB 0.722 63.989 63.200 0.111 0.000 1.122 214 S HN 0.479 nan 8.310 nan 0.000 0.466 215 L N 0.439 121.675 121.223 0.021 0.000 2.081 215 L HA -0.034 4.306 4.340 -0.001 0.000 0.212 215 L C 1.828 178.651 176.870 -0.080 0.000 1.080 215 L CA 1.902 56.706 54.840 -0.061 0.000 0.754 215 L CB -1.359 40.711 42.059 0.018 0.000 0.893 215 L HN 0.811 nan 8.230 nan 0.000 0.433 216 L N -0.152 120.950 121.223 -0.201 0.000 2.083 216 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 216 L C 2.975 179.825 176.870 -0.032 0.000 1.083 216 L CA 1.884 56.550 54.840 -0.290 0.000 0.752 216 L CB -1.244 40.568 42.059 -0.412 0.000 0.899 216 L HN 0.449 nan 8.230 nan 0.000 0.433 217 S N -1.466 114.246 115.700 0.021 0.000 2.428 217 S HA -0.072 4.398 4.470 -0.001 0.000 0.230 217 S C 1.946 176.659 174.600 0.188 0.000 1.014 217 S CA 0.637 58.900 58.200 0.104 0.000 0.957 217 S CB -0.459 62.801 63.200 0.100 0.000 0.784 217 S HN 0.409 nan 8.310 nan 0.000 0.499 218 L N -0.581 120.724 121.223 0.136 0.000 2.240 218 L HA 0.105 4.444 4.340 -0.001 0.000 0.211 218 L C 2.492 179.634 176.870 0.453 0.000 1.106 218 L CA 1.094 56.073 54.840 0.231 0.000 0.793 218 L CB -0.585 41.471 42.059 -0.004 0.000 0.927 218 L HN 0.339 nan 8.230 nan 0.000 0.446 219 Y N 2.202 122.628 120.300 0.211 0.000 2.224 219 Y HA -0.136 4.413 4.550 -0.001 0.000 0.289 219 Y C -0.545 175.419 175.900 0.106 0.000 1.146 219 Y CA 1.276 59.467 58.100 0.152 0.000 1.182 219 Y CB -1.167 37.324 38.460 0.052 0.000 0.983 219 Y HN 0.155 nan 8.280 nan 0.000 0.524 220 P HA -0.062 nan 4.420 nan 0.000 0.237 220 P C -0.945 176.178 177.300 -0.295 0.000 1.178 220 P CA 1.117 64.051 63.100 -0.276 0.000 0.766 220 P CB -0.207 31.252 31.700 -0.401 0.000 0.876 221 Y N -1.225 119.167 120.300 0.154 0.000 2.361 221 Y HA 0.211 4.760 4.550 -0.001 0.000 0.332 221 Y C 2.089 178.178 175.900 0.315 0.000 1.101 221 Y CA -0.392 57.831 58.100 0.206 0.000 1.137 221 Y CB 0.284 38.839 38.460 0.159 0.000 1.207 221 Y HN -0.317 nan 8.280 nan 0.000 0.463 222 T N 1.780 116.603 114.554 0.448 0.000 2.746 222 T HA -0.040 4.310 4.350 -0.001 0.000 0.267 222 T C 0.599 175.533 174.700 0.389 0.000 1.039 222 T CA 1.237 63.568 62.100 0.386 0.000 1.142 222 T CB -0.144 68.942 68.868 0.365 0.000 0.866 222 T HN 0.351 nan 8.240 nan 0.000 0.444 223 L N 0.742 122.110 121.223 0.242 0.000 2.211 223 L HA 0.439 4.779 4.340 -0.001 0.000 0.259 223 L C 0.273 177.058 176.870 -0.141 0.000 1.031 223 L CA -1.256 53.594 54.840 0.018 0.000 0.877 223 L CB 0.647 42.710 42.059 0.006 0.000 1.457 223 L HN -0.022 nan 8.230 nan 0.000 0.466 224 N N 0.332 118.870 118.700 -0.270 0.000 2.652 224 N HA 0.052 4.792 4.740 -0.001 0.000 0.259 224 N C -1.003 174.394 175.510 -0.189 0.000 1.240 224 N CA -0.315 52.555 53.050 -0.301 0.000 0.951 224 N CB -1.017 37.282 38.487 -0.314 0.000 1.281 224 N HN 0.666 nan 8.380 nan 0.000 0.507 225 N N -2.957 115.638 118.700 -0.175 0.000 2.598 225 N HA 0.366 5.105 4.740 -0.001 0.000 0.263 225 N C -2.982 172.281 175.510 -0.412 0.000 1.254 225 N CA -1.534 51.383 53.050 -0.223 0.000 0.863 225 N CB 1.384 39.782 38.487 -0.147 0.000 1.586 225 N HN -0.210 nan 8.380 nan 0.000 0.491 226 P HA 0.160 nan 4.420 nan 0.000 0.255 226 P C -0.604 176.399 177.300 -0.495 0.000 1.427 226 P CA 0.201 62.567 63.100 -1.224 0.000 0.863 226 P CB 0.218 31.420 31.700 -0.830 0.000 1.444 227 D N -0.421 119.851 120.400 -0.215 0.000 2.234 227 D HA -0.050 4.590 4.640 -0.001 0.000 0.205 227 D C 0.818 177.163 176.300 0.075 0.000 0.962 227 D CA 1.332 55.308 54.000 -0.041 0.000 0.855 227 D CB 0.183 40.963 40.800 -0.032 0.000 0.951 227 D HN 0.292 nan 8.370 nan 0.000 0.500 228 Q N 0.193 120.091 119.800 0.164 0.000 2.274 228 Q HA 0.413 4.753 4.340 -0.001 0.000 0.268 228 Q C -1.566 174.659 176.000 0.374 0.000 1.015 228 Q CA -0.405 55.532 55.803 0.224 0.000 0.775 228 Q CB 1.520 30.359 28.738 0.168 0.000 1.256 228 Q HN -0.066 nan 8.270 nan 0.000 0.442 229 L N 3.375 124.771 121.223 0.289 0.000 2.371 229 L HA 0.365 4.704 4.340 -0.001 0.000 0.272 229 L C -0.504 176.474 176.870 0.180 0.000 1.124 229 L CA -0.732 54.219 54.840 0.184 0.000 0.816 229 L CB 0.480 42.575 42.059 0.060 0.000 1.129 229 L HN 0.661 nan 8.230 nan 0.000 0.448 230 Y N 2.502 122.824 120.300 0.037 0.000 2.365 230 Y HA 0.302 4.851 4.550 -0.001 0.000 0.340 230 Y C -0.436 175.519 175.900 0.091 0.000 1.016 230 Y CA -0.201 57.921 58.100 0.038 0.000 1.196 230 Y CB 0.323 38.757 38.460 -0.044 0.000 1.167 230 Y HN 0.511 nan 8.280 nan 0.000 0.509 231 H N 4.883 123.592 119.070 -0.602 0.000 2.759 231 H HA 0.415 4.970 4.556 -0.001 0.000 0.354 231 H C -1.742 173.204 175.328 -0.637 0.000 1.074 231 H CA -0.832 54.923 56.048 -0.489 0.000 1.226 231 H CB 1.037 30.671 29.762 -0.213 0.000 1.648 231 H HN 0.619 nan 8.280 nan 0.000 0.529 232 N N 3.878 121.980 118.700 -0.996 0.000 2.571 232 N HA 0.099 4.839 4.740 -0.001 0.000 0.286 232 N C 0.037 175.190 175.510 -0.595 0.000 1.138 232 N CA -0.550 52.105 53.050 -0.658 0.000 0.859 232 N CB 1.286 39.595 38.487 -0.296 0.000 1.414 232 N HN 0.764 nan 8.380 nan 0.000 0.529 233 K N 1.391 121.367 120.400 -0.706 0.000 2.360 233 K HA -0.064 4.256 4.320 -0.001 0.000 0.201 233 K C 0.332 176.765 176.600 -0.278 0.000 1.046 233 K CA 1.122 57.141 56.287 -0.446 0.000 0.945 233 K CB 0.111 32.371 32.500 -0.400 0.000 0.750 233 K HN 0.549 nan 8.250 nan 0.000 0.464 234 H N -1.611 117.457 119.070 -0.004 0.000 2.548 234 H HA -0.047 4.509 4.556 -0.001 0.000 0.265 234 H C -0.075 175.351 175.328 0.165 0.000 0.969 234 H CA 0.133 56.224 56.048 0.071 0.000 1.155 234 H CB -0.083 29.735 29.762 0.093 0.000 1.394 234 H HN 0.301 nan 8.280 nan 0.000 0.570 235 W N 2.889 124.202 121.300 0.022 0.000 2.317 235 W HA 0.228 4.888 4.660 -0.000 0.000 0.327 235 W C -0.793 175.743 176.519 0.029 0.000 1.036 235 W CA -0.487 56.887 57.345 0.048 0.000 1.419 235 W CB 0.419 29.930 29.460 0.085 0.000 1.253 235 W HN -0.216 nan 8.180 nan 0.000 0.392 236 K N 7.272 127.354 120.400 -0.530 0.000 2.992 236 K HA 0.206 4.526 4.320 -0.001 0.000 0.178 236 K C -2.606 173.654 176.600 -0.565 0.000 1.122 236 K CA -1.533 54.490 56.287 -0.440 0.000 0.926 236 K CB 1.397 33.782 32.500 -0.192 0.000 1.121 236 K HN 0.259 nan 8.250 nan 0.000 0.610 237 P HA 0.033 nan 4.420 nan 0.000 0.264 237 P C 0.236 177.333 177.300 -0.338 0.000 1.193 237 P CA 0.193 62.927 63.100 -0.611 0.000 0.763 237 P CB 0.917 32.298 31.700 -0.531 0.000 0.810 238 Q N 1.208 120.889 119.800 -0.199 0.000 2.297 238 Q HA 0.022 4.362 4.340 -0.001 0.000 0.204 238 Q C 0.400 176.201 176.000 -0.333 0.000 0.962 238 Q CA 1.085 56.764 55.803 -0.207 0.000 0.879 238 Q CB -0.002 28.680 28.738 -0.094 0.000 0.947 238 Q HN 0.311 nan 8.270 nan 0.000 0.462 239 V N 0.960 120.693 119.914 -0.302 0.000 2.531 239 V HA 0.415 4.535 4.120 -0.001 0.000 0.301 239 V C -0.675 175.228 176.094 -0.319 0.000 1.034 239 V CA -0.675 61.409 62.300 -0.361 0.000 0.865 239 V CB 1.936 33.532 31.823 -0.377 0.000 0.995 239 V HN 0.079 nan 8.190 nan 0.000 0.424 240 I N 4.743 125.070 120.570 -0.404 0.000 2.410 240 I HA 0.485 4.655 4.170 -0.001 0.000 0.286 240 I C -0.727 175.283 176.117 -0.179 0.000 1.009 240 I CA -0.833 60.297 61.300 -0.282 0.000 1.111 240 I CB 2.102 39.936 38.000 -0.276 0.000 1.262 240 I HN 0.276 nan 8.210 nan 0.000 0.443 241 V N 7.505 127.272 119.914 -0.245 0.000 2.347 241 V HA 0.456 4.576 4.120 -0.001 0.000 0.280 241 V C 0.062 176.228 176.094 0.119 0.000 1.021 241 V CA -0.373 61.847 62.300 -0.133 0.000 0.847 241 V CB 1.467 33.030 31.823 -0.434 0.000 0.990 241 V HN 0.478 nan 8.190 nan 0.000 0.444 242 I N 4.050 124.772 120.570 0.253 0.000 2.378 242 I HA 0.632 4.802 4.170 -0.001 0.000 0.291 242 I C 0.669 177.019 176.117 0.388 0.000 0.992 242 I CA -0.335 61.169 61.300 0.340 0.000 1.154 242 I CB 1.908 40.156 38.000 0.413 0.000 1.315 242 I HN 0.697 nan 8.210 nan 0.000 0.448 243 G N 7.823 116.861 108.800 0.397 0.000 3.039 243 G HA2 0.695 4.655 3.960 -0.001 0.000 0.329 243 G HA3 0.695 4.655 3.960 -0.001 0.000 0.329 243 G C -0.912 174.180 174.900 0.320 0.000 1.361 243 G CA -0.173 45.183 45.100 0.426 0.000 1.088 243 G HN 0.409 nan 8.290 nan 0.000 0.501 244 L N 1.102 122.480 121.223 0.258 0.000 2.434 244 L HA 0.792 5.132 4.340 -0.001 0.000 0.260 244 L C 0.879 177.913 176.870 0.274 0.000 0.983 244 L CA -0.378 54.549 54.840 0.144 0.000 0.820 244 L CB 2.533 44.547 42.059 -0.074 0.000 1.361 244 L HN 0.665 nan 8.230 nan 0.000 0.410 245 G N 0.083 109.009 108.800 0.211 0.000 3.006 245 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.195 245 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.195 245 G C 0.821 175.744 174.900 0.038 0.000 1.034 245 G CA 0.281 45.499 45.100 0.197 0.000 0.807 245 G HN 0.500 nan 8.290 nan 0.000 0.469 246 T N 1.501 116.091 114.554 0.060 0.000 2.635 246 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 246 T C 2.061 176.734 174.700 -0.044 0.000 1.040 246 T CA 2.212 64.319 62.100 0.011 0.000 1.156 246 T CB -0.401 68.410 68.868 -0.094 0.000 0.863 246 T HN 0.517 nan 8.240 nan 0.000 0.430 247 N N 0.684 119.338 118.700 -0.077 0.000 2.270 247 N HA -0.054 4.685 4.740 -0.001 0.000 0.181 247 N C 1.493 176.881 175.510 -0.202 0.000 1.016 247 N CA 1.152 54.164 53.050 -0.063 0.000 0.870 247 N CB -0.128 38.343 38.487 -0.026 0.000 0.979 247 N HN 0.434 nan 8.380 nan 0.000 0.431 248 D N -0.367 119.809 120.400 -0.373 0.000 2.149 248 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 248 D C 0.538 176.317 176.300 -0.869 0.000 0.990 248 D CA 1.152 54.680 54.000 -0.786 0.000 0.839 248 D CB 0.018 40.078 40.800 -1.233 0.000 0.948 248 D HN 0.330 nan 8.370 nan 0.000 0.460 249 F N -0.798 119.050 119.950 -0.170 0.000 2.706 249 F HA 0.218 4.744 4.527 -0.001 0.000 0.313 249 F C 2.005 177.739 175.800 -0.109 0.000 1.096 249 F CA -0.273 57.632 58.000 -0.159 0.000 1.219 249 F CB -0.202 38.691 39.000 -0.179 0.000 1.051 249 F HN -0.130 nan 8.300 nan 0.000 0.568 250 S N -0.659 115.064 115.700 0.038 0.000 2.474 250 S HA -0.023 4.447 4.470 -0.001 0.000 0.235 250 S C 0.902 175.499 174.600 -0.004 0.000 0.997 250 S CA 0.922 59.145 58.200 0.038 0.000 0.949 250 S CB -0.996 62.251 63.200 0.078 0.000 0.766 250 S HN 0.310 nan 8.310 nan 0.000 0.517 251 T N -1.273 113.244 114.554 -0.061 0.000 2.906 251 T HA 0.809 5.159 4.350 -0.001 0.000 0.295 251 T C -0.391 174.261 174.700 -0.081 0.000 1.075 251 T CA -0.541 61.496 62.100 -0.105 0.000 1.005 251 T CB 1.599 70.321 68.868 -0.243 0.000 1.136 251 T HN 0.384 nan 8.240 nan 0.000 0.498 252 A N 2.386 125.165 122.820 -0.069 0.000 2.407 252 A HA 0.555 4.875 4.320 -0.001 0.000 0.248 252 A C 0.325 177.878 177.584 -0.052 0.000 1.082 252 A CA -0.642 51.366 52.037 -0.048 0.000 0.785 252 A CB -0.255 18.722 19.000 -0.038 0.000 1.020 252 A HN 0.773 nan 8.150 nan 0.000 0.489 253 L N 2.627 123.835 121.223 -0.025 0.000 2.525 253 L HA 0.024 4.364 4.340 -0.001 0.000 0.278 253 L C 0.615 177.492 176.870 0.011 0.000 1.218 253 L CA 0.479 55.326 54.840 0.012 0.000 0.878 253 L CB -0.605 41.486 42.059 0.053 0.000 1.127 253 L HN 0.694 nan 8.230 nan 0.000 0.492 254 N N 2.606 121.319 118.700 0.022 0.000 2.495 254 N HA 0.088 4.828 4.740 -0.001 0.000 0.280 254 N C 0.474 176.000 175.510 0.027 0.000 1.168 254 N CA -0.659 52.398 53.050 0.011 0.000 0.978 254 N CB 0.945 39.432 38.487 -0.001 0.000 1.191 254 N HN 0.446 nan 8.380 nan 0.000 0.497 255 D N 0.387 120.794 120.400 0.012 0.000 2.218 255 D HA -0.126 4.514 4.640 -0.001 0.000 0.204 255 D C 1.049 177.352 176.300 0.005 0.000 0.976 255 D CA 1.176 55.182 54.000 0.010 0.000 0.853 255 D CB -0.021 40.780 40.800 0.001 0.000 0.939 255 D HN 0.581 nan 8.370 nan 0.000 0.481 256 N N 0.437 119.139 118.700 0.003 0.000 2.270 256 N HA -0.044 4.696 4.740 -0.001 0.000 0.198 256 N C 0.149 175.649 175.510 -0.017 0.000 1.117 256 N CA 0.014 53.058 53.050 -0.009 0.000 0.845 256 N CB 0.001 38.481 38.487 -0.011 0.000 0.980 256 N HN 0.138 nan 8.380 nan 0.000 0.486 257 E N 0.535 120.743 120.200 0.013 0.000 2.314 257 E HA 0.164 4.513 4.350 -0.001 0.000 0.262 257 E C 0.886 177.417 176.600 -0.114 0.000 1.093 257 E CA -0.620 55.787 56.400 0.011 0.000 0.908 257 E CB 1.234 31.068 29.700 0.223 0.000 1.091 257 E HN 0.328 nan 8.360 nan 0.000 0.425 258 R N 0.920 121.160 120.500 -0.434 0.000 2.193 258 R HA 0.031 4.371 4.340 -0.001 0.000 0.213 258 R C -0.019 175.968 176.300 -0.522 0.000 1.055 258 R CA 0.385 56.142 56.100 -0.573 0.000 0.995 258 R CB 0.153 29.981 30.300 -0.787 0.000 0.893 258 R HN 0.429 nan 8.270 nan 0.000 0.459 259 W N 2.386 123.684 121.300 -0.004 0.000 2.358 259 W HA 0.273 4.933 4.660 -0.000 0.000 0.307 259 W C 0.225 176.736 176.519 -0.014 0.000 1.203 259 W CA -0.904 56.439 57.345 -0.004 0.000 1.279 259 W CB 0.707 30.167 29.460 -0.001 0.000 1.264 259 W HN -0.032 nan 8.180 nan 0.000 0.474 260 K N 1.549 122.034 120.400 0.142 0.000 2.367 260 K HA 0.063 4.382 4.320 -0.001 0.000 0.194 260 K C 0.880 177.521 176.600 0.068 0.000 1.027 260 K CA 0.488 56.821 56.287 0.077 0.000 1.075 260 K CB 0.339 32.858 32.500 0.031 0.000 0.845 260 K HN 0.513 nan 8.250 nan 0.000 0.529 261 T N -3.458 111.147 114.554 0.085 0.000 2.883 261 T HA 0.424 4.774 4.350 -0.001 0.000 0.301 261 T C 0.726 175.425 174.700 -0.001 0.000 1.158 261 T CA -0.879 61.239 62.100 0.031 0.000 1.007 261 T CB 2.449 71.328 68.868 0.017 0.000 1.186 261 T HN -0.225 nan 8.240 nan 0.000 0.499 262 R N 0.548 120.995 120.500 -0.090 0.000 2.096 262 R HA -0.016 4.323 4.340 -0.001 0.000 0.235 262 R C 1.844 177.874 176.300 -0.451 0.000 1.127 262 R CA 1.813 57.756 56.100 -0.261 0.000 0.968 262 R CB -0.814 29.317 30.300 -0.282 0.000 0.861 262 R HN 0.816 nan 8.270 nan 0.000 0.440 263 E N -0.268 119.787 120.200 -0.240 0.000 2.110 263 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 263 E C 1.835 178.441 176.600 0.011 0.000 0.988 263 E CA 1.519 57.854 56.400 -0.108 0.000 0.804 263 E CB -0.396 29.305 29.700 0.002 0.000 0.745 263 E HN 0.436 nan 8.360 nan 0.000 0.458 264 A N 0.650 123.503 122.820 0.055 0.000 1.902 264 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 264 A C 2.150 179.885 177.584 0.253 0.000 1.181 264 A CA 1.305 53.447 52.037 0.176 0.000 0.623 264 A CB -0.621 18.507 19.000 0.212 0.000 0.818 264 A HN 0.275 nan 8.150 nan 0.000 0.443 265 L N -0.362 120.920 121.223 0.097 0.000 2.017 265 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 265 L C 2.261 179.214 176.870 0.139 0.000 1.073 265 L CA 2.498 57.247 54.840 -0.153 0.000 0.745 265 L CB -1.049 40.805 42.059 -0.342 0.000 0.894 265 L HN 0.593 nan 8.230 nan 0.000 0.432 266 H N -0.796 118.365 119.070 0.151 0.000 2.289 266 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 266 H C 2.131 177.592 175.328 0.221 0.000 1.091 266 H CA 1.021 57.170 56.048 0.169 0.000 1.274 266 H CB -0.165 29.610 29.762 0.022 0.000 1.364 266 H HN 0.564 nan 8.280 nan 0.000 0.490 267 A N 0.736 123.737 122.820 0.301 0.000 1.902 267 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 267 A C 2.020 179.748 177.584 0.241 0.000 1.181 267 A CA 1.993 54.168 52.037 0.229 0.000 0.623 267 A CB -0.381 18.725 19.000 0.176 0.000 0.818 267 A HN 0.389 nan 8.150 nan 0.000 0.443 268 D N -2.061 118.507 120.400 0.280 0.000 2.117 268 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 268 D C 1.707 178.168 176.300 0.268 0.000 0.982 268 D CA 1.346 55.522 54.000 0.293 0.000 0.828 268 D CB -0.296 40.782 40.800 0.463 0.000 0.967 268 D HN 0.538 nan 8.370 nan 0.000 0.464 269 Y N 0.443 120.835 120.300 0.154 0.000 2.114 269 Y HA -0.208 4.342 4.550 -0.001 0.000 0.284 269 Y C 2.159 178.187 175.900 0.214 0.000 1.143 269 Y CA 1.653 59.844 58.100 0.152 0.000 1.135 269 Y CB -0.406 38.198 38.460 0.239 0.000 0.980 269 Y HN -0.132 nan 8.280 nan 0.000 0.499 270 V N 0.766 120.908 119.914 0.379 0.000 2.255 270 V HA -0.364 3.756 4.120 -0.001 0.000 0.247 270 V C 2.724 178.881 176.094 0.106 0.000 1.051 270 V CA 1.964 64.395 62.300 0.220 0.000 1.018 270 V CB -1.712 30.236 31.823 0.209 0.000 0.641 270 V HN 0.600 nan 8.190 nan 0.000 0.445 271 A N 0.133 123.024 122.820 0.119 0.000 1.883 271 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 271 A C 2.125 179.752 177.584 0.071 0.000 1.186 271 A CA 2.254 54.343 52.037 0.086 0.000 0.624 271 A CB -0.729 18.330 19.000 0.098 0.000 0.822 271 A HN 0.631 nan 8.150 nan 0.000 0.444 272 N N -2.042 116.697 118.700 0.066 0.000 2.270 272 N HA -0.108 4.632 4.740 -0.001 0.000 0.181 272 N C 1.695 177.237 175.510 0.054 0.000 1.016 272 N CA 1.227 54.302 53.050 0.042 0.000 0.870 272 N CB -0.256 38.237 38.487 0.010 0.000 0.979 272 N HN 0.746 nan 8.380 nan 0.000 0.431 273 Y N 1.561 121.762 120.300 -0.166 0.000 2.163 273 Y HA -0.189 4.360 4.550 -0.001 0.000 0.288 273 Y C 2.426 178.288 175.900 -0.063 0.000 1.136 273 Y CA 0.603 58.608 58.100 -0.159 0.000 1.147 273 Y CB 0.105 38.349 38.460 -0.360 0.000 0.987 273 Y HN -0.208 nan 8.280 nan 0.000 0.509 274 V N 0.721 120.688 119.914 0.089 0.000 2.255 274 V HA -0.378 3.742 4.120 -0.001 0.000 0.247 274 V C 2.045 178.136 176.094 -0.004 0.000 1.051 274 V CA 2.320 64.607 62.300 -0.021 0.000 1.018 274 V CB -0.578 31.221 31.823 -0.040 0.000 0.641 274 V HN 0.368 nan 8.190 nan 0.000 0.445 275 K N -0.878 119.552 120.400 0.048 0.000 2.063 275 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 275 K C 2.071 178.726 176.600 0.092 0.000 1.048 275 K CA 1.887 58.208 56.287 0.056 0.000 0.928 275 K CB -0.397 32.149 32.500 0.077 0.000 0.713 275 K HN 0.403 nan 8.250 nan 0.000 0.442 276 F N 1.447 121.377 119.950 -0.033 0.000 2.069 276 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 276 F C 1.918 177.667 175.800 -0.086 0.000 1.113 276 F CA 1.188 59.156 58.000 -0.054 0.000 1.214 276 F CB -0.459 38.490 39.000 -0.084 0.000 0.978 276 F HN -0.272 nan 8.300 nan 0.000 0.474 277 V N 0.601 120.373 119.914 -0.238 0.000 2.427 277 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 277 V C 2.390 178.193 176.094 -0.484 0.000 1.051 277 V CA 2.036 63.974 62.300 -0.602 0.000 1.048 277 V CB -0.731 30.687 31.823 -0.676 0.000 0.666 277 V HN 0.269 nan 8.190 nan 0.000 0.456 278 K N -0.229 120.019 120.400 -0.254 0.000 2.032 278 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 278 K C 2.342 178.924 176.600 -0.029 0.000 1.048 278 K CA 1.599 57.819 56.287 -0.112 0.000 0.927 278 K CB -0.252 32.209 32.500 -0.065 0.000 0.712 278 K HN 0.472 nan 8.250 nan 0.000 0.441 279 Q N 0.769 120.539 119.800 -0.050 0.000 2.050 279 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 279 Q C 2.354 178.343 176.000 -0.018 0.000 0.980 279 Q CA 1.228 57.026 55.803 -0.010 0.000 0.840 279 Q CB -0.398 28.360 28.738 0.034 0.000 0.898 279 Q HN 0.373 nan 8.270 nan 0.000 0.424 280 L N 0.120 121.277 121.223 -0.110 0.000 2.043 280 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 280 L C 2.616 179.589 176.870 0.172 0.000 1.075 280 L CA 1.776 56.616 54.840 -0.001 0.000 0.752 280 L CB -0.650 41.373 42.059 -0.059 0.000 0.891 280 L HN 0.319 nan 8.230 nan 0.000 0.432 281 H N 0.020 119.158 119.070 0.114 0.000 2.357 281 H HA -0.156 4.400 4.556 -0.001 0.000 0.301 281 H C 2.406 177.767 175.328 0.056 0.000 1.082 281 H CA 1.715 57.853 56.048 0.151 0.000 1.342 281 H CB -0.012 29.790 29.762 0.066 0.000 1.389 281 H HN 0.346 nan 8.280 nan 0.000 0.511 282 S N -0.909 114.735 115.700 -0.094 0.000 2.447 282 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 282 S C 1.584 176.118 174.600 -0.110 0.000 1.006 282 S CA 1.258 59.372 58.200 -0.144 0.000 0.957 282 S CB -0.272 62.916 63.200 -0.021 0.000 0.773 282 S HN 0.631 nan 8.310 nan 0.000 0.507 283 N N 1.287 119.956 118.700 -0.052 0.000 2.299 283 N HA 0.183 4.923 4.740 -0.001 0.000 0.187 283 N C -0.242 175.250 175.510 -0.028 0.000 1.099 283 N CA 0.117 53.160 53.050 -0.012 0.000 0.867 283 N CB 0.242 38.758 38.487 0.049 0.000 0.974 283 N HN 0.330 nan 8.380 nan 0.000 0.477 284 N N 0.054 118.711 118.700 -0.072 0.000 2.827 284 N HA 0.238 4.978 4.740 -0.001 0.000 0.240 284 N C -0.321 175.118 175.510 -0.118 0.000 1.352 284 N CA -0.252 52.749 53.050 -0.081 0.000 0.760 284 N CB 0.663 39.111 38.487 -0.065 0.000 1.426 284 N HN 0.000 nan 8.380 nan 0.000 0.561 285 A N 2.541 125.270 122.820 -0.152 0.000 2.067 285 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 285 A C 1.837 179.399 177.584 -0.035 0.000 1.158 285 A CA 1.192 53.135 52.037 -0.157 0.000 0.661 285 A CB -0.214 18.710 19.000 -0.126 0.000 0.801 285 A HN 0.705 nan 8.150 nan 0.000 0.452 286 R N -0.522 119.938 120.500 -0.066 0.000 2.310 286 R HA 0.410 4.750 4.340 -0.001 0.000 0.202 286 R C 0.600 176.818 176.300 -0.137 0.000 0.933 286 R CA 0.604 56.657 56.100 -0.077 0.000 1.054 286 R CB -0.352 29.899 30.300 -0.081 0.000 0.985 286 R HN 0.258 nan 8.270 nan 0.000 0.489 287 A N 1.835 124.553 122.820 -0.170 0.000 2.450 287 A HA 0.168 4.488 4.320 -0.001 0.000 0.255 287 A C -0.545 176.776 177.584 -0.440 0.000 1.096 287 A CA -0.194 51.610 52.037 -0.389 0.000 0.778 287 A CB 0.374 19.045 19.000 -0.549 0.000 1.031 287 A HN 0.466 nan 8.150 nan 0.000 0.494 288 Q N 1.011 120.500 119.800 -0.518 0.000 2.333 288 Q HA 0.541 4.881 4.340 -0.001 0.000 0.267 288 Q C -1.669 174.028 176.000 -0.505 0.000 1.012 288 Q CA -0.198 55.380 55.803 -0.375 0.000 0.824 288 Q CB 2.130 30.730 28.738 -0.230 0.000 1.290 288 Q HN 0.672 nan 8.270 nan 0.000 0.449 289 F N 2.082 121.983 119.950 -0.081 0.000 2.420 289 F HA 0.501 5.027 4.527 -0.001 0.000 0.342 289 F C 0.119 175.885 175.800 -0.057 0.000 1.113 289 F CA -0.671 57.287 58.000 -0.071 0.000 1.059 289 F CB 1.039 39.998 39.000 -0.068 0.000 1.128 289 F HN 0.298 nan 8.300 nan 0.000 0.475 290 I N 4.730 125.359 120.570 0.099 0.000 2.410 290 I HA 0.284 4.454 4.170 -0.001 0.000 0.286 290 I C -0.968 175.217 176.117 0.113 0.000 1.009 290 I CA -0.481 60.847 61.300 0.047 0.000 1.111 290 I CB 1.424 39.393 38.000 -0.052 0.000 1.262 290 I HN 0.363 nan 8.210 nan 0.000 0.443 291 L N 7.031 128.314 121.223 0.100 0.000 2.255 291 L HA 0.531 4.871 4.340 -0.001 0.000 0.289 291 L C -0.310 176.652 176.870 0.154 0.000 1.046 291 L CA -0.127 54.806 54.840 0.153 0.000 0.816 291 L CB 1.096 43.172 42.059 0.028 0.000 1.197 291 L HN 0.623 nan 8.230 nan 0.000 0.427 292 M N 4.971 124.713 119.600 0.237 0.000 2.294 292 M HA 0.465 4.944 4.480 -0.001 0.000 0.335 292 M C -1.158 175.326 176.300 0.307 0.000 1.079 292 M CA -0.148 55.300 55.300 0.248 0.000 0.982 292 M CB 1.280 34.048 32.600 0.280 0.000 1.651 292 M HN 0.584 nan 8.290 nan 0.000 0.437 293 N N 1.205 119.985 118.700 0.132 0.000 2.825 293 N HA 0.379 5.119 4.740 -0.001 0.000 0.253 293 N C -1.404 173.648 175.510 -0.764 0.000 1.426 293 N CA -0.513 52.505 53.050 -0.053 0.000 0.851 293 N CB 2.156 40.677 38.487 0.057 0.000 1.470 293 N HN 0.750 nan 8.380 nan 0.000 0.517 294 S N -0.673 114.551 115.700 -0.792 0.000 2.645 294 S HA 0.193 4.663 4.470 -0.001 0.000 0.266 294 S C 0.367 174.725 174.600 -0.404 0.000 1.258 294 S CA -0.314 57.291 58.200 -0.990 0.000 0.990 294 S CB 0.780 63.829 63.200 -0.252 0.000 0.967 294 S HN 0.611 nan 8.310 nan 0.000 0.556 295 D N -0.390 119.861 120.400 -0.248 0.000 2.370 295 D HA 0.124 4.764 4.640 -0.001 0.000 0.230 295 D C 0.290 176.557 176.300 -0.055 0.000 1.143 295 D CA -0.138 53.794 54.000 -0.113 0.000 0.834 295 D CB -0.112 40.652 40.800 -0.060 0.000 0.944 295 D HN 0.345 nan 8.370 nan 0.000 0.504 296 Q N -0.182 119.593 119.800 -0.043 0.000 2.199 296 Q HA 0.329 4.669 4.340 -0.001 0.000 0.205 296 Q C 0.446 176.428 176.000 -0.031 0.000 1.001 296 Q CA -0.577 55.214 55.803 -0.021 0.000 1.019 296 Q CB 0.804 29.538 28.738 -0.007 0.000 1.132 296 Q HN 0.154 nan 8.270 nan 0.000 0.530 297 S N 1.244 116.925 115.700 -0.030 0.000 3.682 297 S HA -0.172 4.297 4.470 -0.001 0.000 0.354 297 S C -0.202 174.367 174.600 -0.052 0.000 1.034 297 S CA 0.796 58.978 58.200 -0.031 0.000 1.084 297 S CB -1.322 61.877 63.200 -0.000 0.000 0.903 297 S HN 0.707 nan 8.310 nan 0.000 0.470 298 N N -1.040 117.630 118.700 -0.051 0.000 2.714 298 N HA -0.237 4.502 4.740 -0.001 0.000 0.250 298 N C 0.920 176.385 175.510 -0.074 0.000 1.117 298 N CA 2.135 55.151 53.050 -0.057 0.000 0.719 298 N CB -1.692 36.763 38.487 -0.053 0.000 1.081 298 N HN 1.669 nan 8.380 nan 0.000 0.557 299 G N -0.736 108.015 108.800 -0.082 0.000 2.179 299 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.260 299 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.260 299 G C 0.637 175.443 174.900 -0.156 0.000 0.977 299 G CA 0.985 46.023 45.100 -0.103 0.000 0.641 299 G HN 0.608 nan 8.290 nan 0.000 0.533 300 E N 0.123 120.213 120.200 -0.183 0.000 2.051 300 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 300 E C 2.575 178.897 176.600 -0.464 0.000 0.991 300 E CA 1.326 57.528 56.400 -0.330 0.000 0.799 300 E CB -0.191 29.322 29.700 -0.311 0.000 0.748 300 E HN 0.700 nan 8.360 nan 0.000 0.449 301 I N 1.138 121.548 120.570 -0.267 0.000 2.127 301 I HA -0.284 3.885 4.170 -0.001 0.000 0.241 301 I C 2.658 178.705 176.117 -0.118 0.000 1.075 301 I CA 1.283 62.502 61.300 -0.135 0.000 1.334 301 I CB -0.443 37.595 38.000 0.063 0.000 1.040 301 I HN 0.162 nan 8.210 nan 0.000 0.405 302 A N 0.250 123.004 122.820 -0.109 0.000 1.933 302 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 302 A C 2.334 179.857 177.584 -0.102 0.000 1.175 302 A CA 2.064 54.052 52.037 -0.081 0.000 0.628 302 A CB -0.703 18.243 19.000 -0.090 0.000 0.814 302 A HN 0.542 nan 8.150 nan 0.000 0.444 303 E N -0.725 119.372 120.200 -0.170 0.000 2.077 303 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 303 E C 2.053 178.539 176.600 -0.190 0.000 0.989 303 E CA 1.299 57.589 56.400 -0.183 0.000 0.800 303 E CB -0.105 29.459 29.700 -0.228 0.000 0.746 303 E HN 0.536 nan 8.360 nan 0.000 0.452 304 Q N 0.151 119.785 119.800 -0.277 0.000 2.084 304 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 304 Q C 2.406 178.462 176.000 0.094 0.000 0.978 304 Q CA 1.157 56.864 55.803 -0.160 0.000 0.844 304 Q CB -0.550 27.985 28.738 -0.339 0.000 0.898 304 Q HN 0.272 nan 8.270 nan 0.000 0.426 305 V N 0.757 120.742 119.914 0.119 0.000 2.407 305 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 305 V C 2.308 178.383 176.094 -0.032 0.000 1.055 305 V CA 1.809 64.162 62.300 0.089 0.000 1.049 305 V CB -1.295 30.603 31.823 0.125 0.000 0.662 305 V HN 0.450 nan 8.190 nan 0.000 0.455 306 G N 0.030 108.807 108.800 -0.039 0.000 2.469 306 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 306 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 306 G C 1.658 176.525 174.900 -0.055 0.000 1.150 306 G CA 1.041 46.110 45.100 -0.053 0.000 0.763 306 G HN 0.490 nan 8.290 nan 0.000 0.561 307 K N -0.109 120.262 120.400 -0.048 0.000 2.057 307 K HA -0.001 4.318 4.320 -0.001 0.000 0.207 307 K C 2.595 179.169 176.600 -0.045 0.000 1.049 307 K CA 1.021 57.286 56.287 -0.036 0.000 0.931 307 K CB -0.338 32.150 32.500 -0.020 0.000 0.714 307 K HN 0.213 nan 8.250 nan 0.000 0.440 308 V N 1.177 121.055 119.914 -0.060 0.000 2.255 308 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 308 V C 2.302 178.289 176.094 -0.178 0.000 1.051 308 V CA 1.675 63.885 62.300 -0.149 0.000 1.018 308 V CB -0.422 31.200 31.823 -0.336 0.000 0.641 308 V HN 0.096 nan 8.190 nan 0.000 0.445 309 V N 0.208 120.024 119.914 -0.163 0.000 2.295 309 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 309 V C 2.720 178.759 176.094 -0.091 0.000 1.049 309 V CA 2.081 64.302 62.300 -0.132 0.000 1.024 309 V CB -1.204 30.564 31.823 -0.093 0.000 0.648 309 V HN 0.571 nan 8.190 nan 0.000 0.447 310 A N -0.941 121.838 122.820 -0.067 0.000 1.940 310 A HA -0.334 3.985 4.320 -0.001 0.000 0.219 310 A C 2.230 179.783 177.584 -0.052 0.000 1.176 310 A CA 2.329 54.339 52.037 -0.045 0.000 0.631 310 A CB -0.528 18.451 19.000 -0.035 0.000 0.814 310 A HN 0.611 nan 8.150 nan 0.000 0.446 311 Q N -0.769 118.992 119.800 -0.066 0.000 2.123 311 Q HA 0.010 4.350 4.340 -0.001 0.000 0.199 311 Q C 1.972 177.913 176.000 -0.098 0.000 0.966 311 Q CA 0.933 56.697 55.803 -0.065 0.000 0.845 311 Q CB -0.172 28.535 28.738 -0.053 0.000 0.907 311 Q HN 0.687 nan 8.270 nan 0.000 0.439 312 L N 0.291 121.433 121.223 -0.134 0.000 2.017 312 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 312 L C 2.333 179.073 176.870 -0.216 0.000 1.073 312 L CA 1.460 56.187 54.840 -0.189 0.000 0.745 312 L CB -0.261 41.659 42.059 -0.232 0.000 0.894 312 L HN 0.120 nan 8.230 nan 0.000 0.432 313 K N -0.212 120.094 120.400 -0.157 0.000 2.097 313 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 313 K C 2.081 178.617 176.600 -0.106 0.000 1.049 313 K CA 1.286 57.495 56.287 -0.129 0.000 0.933 313 K CB -0.545 31.996 32.500 0.069 0.000 0.717 313 K HN 0.403 nan 8.250 nan 0.000 0.442 314 G N 0.611 109.376 108.800 -0.058 0.000 2.432 314 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 314 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 314 G C 1.402 176.265 174.900 -0.062 0.000 1.135 314 G CA 0.913 45.995 45.100 -0.029 0.000 0.767 314 G HN 0.437 nan 8.290 nan 0.000 0.550 315 G N -0.838 107.891 108.800 -0.119 0.000 2.813 315 G HA2 0.376 4.336 3.960 -0.001 0.000 0.209 315 G HA3 0.376 4.336 3.960 -0.001 0.000 0.209 315 G C 1.157 175.948 174.900 -0.181 0.000 1.150 315 G CA 0.574 45.600 45.100 -0.123 0.000 0.785 315 G HN 1.411 nan 8.290 nan 0.000 0.535 316 G N -0.769 107.834 108.800 -0.329 0.000 2.184 316 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.206 316 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.206 316 G C 0.190 174.665 174.900 -0.708 0.000 0.995 316 G CA 0.050 44.871 45.100 -0.463 0.000 0.651 316 G HN 0.598 nan 8.290 nan 0.000 0.511 317 L N 1.889 122.725 121.223 -0.646 0.000 2.287 317 L HA 0.577 4.917 4.340 -0.001 0.000 0.280 317 L C 1.295 177.895 176.870 -0.450 0.000 1.055 317 L CA -1.001 53.516 54.840 -0.538 0.000 0.863 317 L CB 0.207 41.973 42.059 -0.488 0.000 1.245 317 L HN 0.210 nan 8.230 nan 0.000 0.432 318 H N 2.864 121.864 119.070 -0.117 0.000 2.595 318 H HA 0.041 4.596 4.556 -0.000 0.000 0.265 318 H C 0.549 175.852 175.328 -0.042 0.000 0.953 318 H CA 0.084 56.090 56.048 -0.070 0.000 1.197 318 H CB 0.529 30.260 29.762 -0.051 0.000 1.438 318 H HN 0.661 nan 8.280 nan 0.000 0.531 319 Q N 1.706 121.546 119.800 0.066 0.000 3.179 319 Q HA 0.224 4.564 4.340 -0.001 0.000 0.328 319 Q C -0.284 175.794 176.000 0.130 0.000 1.336 319 Q CA -0.059 55.792 55.803 0.081 0.000 0.939 319 Q CB -0.132 28.651 28.738 0.075 0.000 1.658 319 Q HN 0.066 nan 8.270 nan 0.000 0.486 320 V N 0.606 120.569 119.914 0.081 0.000 2.808 320 V HA 0.478 4.598 4.120 -0.001 0.000 0.308 320 V C -1.523 174.598 176.094 0.045 0.000 1.099 320 V CA -0.453 61.896 62.300 0.081 0.000 0.920 320 V CB 2.372 34.183 31.823 -0.020 0.000 1.014 320 V HN 0.600 nan 8.190 nan 0.000 0.425 321 E N 3.781 124.014 120.200 0.054 0.000 2.393 321 E HA 0.479 4.829 4.350 -0.001 0.000 0.273 321 E C -1.543 175.066 176.600 0.015 0.000 0.918 321 E CA -0.786 55.640 56.400 0.044 0.000 0.773 321 E CB 2.824 32.582 29.700 0.096 0.000 1.275 321 E HN 0.734 nan 8.360 nan 0.000 0.451 322 Q N 1.699 121.503 119.800 0.007 0.000 2.274 322 Q HA 0.556 4.896 4.340 -0.001 0.000 0.260 322 Q C -1.311 174.683 176.000 -0.011 0.000 0.974 322 Q CA -0.510 55.292 55.803 -0.002 0.000 0.876 322 Q CB 1.140 29.873 28.738 -0.009 0.000 1.297 322 Q HN 0.495 nan 8.270 nan 0.000 0.446 323 I N 3.455 124.022 120.570 -0.006 0.000 2.466 323 I HA 0.343 4.512 4.170 -0.001 0.000 0.289 323 I C -1.093 175.037 176.117 0.021 0.000 1.026 323 I CA -1.034 60.265 61.300 -0.002 0.000 1.078 323 I CB 2.189 40.171 38.000 -0.030 0.000 1.249 323 I HN 0.391 nan 8.210 nan 0.000 0.429 324 V N 6.789 126.701 119.914 -0.004 0.000 2.357 324 V HA 0.366 4.486 4.120 -0.001 0.000 0.284 324 V C -0.325 175.745 176.094 -0.040 0.000 1.018 324 V CA -0.631 61.618 62.300 -0.084 0.000 0.841 324 V CB 1.058 32.829 31.823 -0.086 0.000 0.991 324 V HN 0.490 nan 8.190 nan 0.000 0.437 325 F N 3.160 123.111 119.950 0.001 0.000 2.397 325 F HA 0.888 5.414 4.527 -0.001 0.000 0.331 325 F C -0.127 175.667 175.800 -0.009 0.000 1.090 325 F CA -1.048 56.934 58.000 -0.031 0.000 1.065 325 F CB 0.895 39.841 39.000 -0.090 0.000 1.184 325 F HN 0.293 nan 8.300 nan 0.000 0.499 326 K N 0.545 121.078 120.400 0.222 0.000 2.512 326 K HA 0.599 4.918 4.320 -0.001 0.000 0.263 326 K C -0.063 176.595 176.600 0.097 0.000 0.966 326 K CA -0.883 55.481 56.287 0.129 0.000 0.851 326 K CB 2.011 34.548 32.500 0.063 0.000 1.395 326 K HN 1.091 nan 8.250 nan 0.000 0.440 327 G N 1.072 109.919 108.800 0.079 0.000 2.182 327 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.248 327 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.248 327 G C -0.482 174.395 174.900 -0.040 0.000 1.042 327 G CA -0.255 44.864 45.100 0.032 0.000 0.775 327 G HN 0.191 nan 8.290 nan 0.000 0.501 328 L N 0.562 121.707 121.223 -0.130 0.000 2.418 328 L HA 0.490 4.830 4.340 -0.001 0.000 0.265 328 L C 1.549 178.269 176.870 -0.250 0.000 1.143 328 L CA 0.515 55.131 54.840 -0.373 0.000 0.809 328 L CB 1.084 42.574 42.059 -0.949 0.000 1.124 328 L HN 0.339 nan 8.230 nan 0.000 0.456 329 D N -0.705 119.575 120.400 -0.201 0.000 2.333 329 D HA -0.115 4.524 4.640 -0.001 0.000 0.208 329 D C 0.141 176.501 176.300 0.099 0.000 0.984 329 D CA 0.007 53.997 54.000 -0.018 0.000 0.873 329 D CB -0.348 40.434 40.800 -0.030 0.000 0.935 329 D HN 0.346 nan 8.370 nan 0.000 0.521 330 Y N 0.534 120.848 120.300 0.023 0.000 3.037 330 Y HA -0.254 4.296 4.550 -0.000 0.000 0.204 330 Y C 1.265 177.119 175.900 -0.078 0.000 1.275 330 Y CA 0.446 58.572 58.100 0.042 0.000 1.066 330 Y CB -2.625 35.957 38.460 0.203 0.000 1.305 330 Y HN 0.288 nan 8.280 nan 0.000 0.499 331 S N -1.778 113.905 115.700 -0.029 0.000 2.556 331 S HA 0.399 4.869 4.470 -0.001 0.000 0.216 331 S C 1.248 175.773 174.600 -0.124 0.000 0.970 331 S CA 0.021 58.127 58.200 -0.157 0.000 0.912 331 S CB 0.310 63.433 63.200 -0.129 0.000 0.790 331 S HN 0.640 nan 8.310 nan 0.000 0.504 332 G N 0.472 109.258 108.800 -0.023 0.000 2.621 332 G HA2 0.357 4.316 3.960 -0.001 0.000 0.271 332 G HA3 0.357 4.316 3.960 -0.001 0.000 0.271 332 G C -0.067 174.841 174.900 0.014 0.000 1.236 332 G CA -0.616 44.489 45.100 0.009 0.000 0.958 332 G HN 0.479 nan 8.290 nan 0.000 0.512 333 c N 0.223 118.805 118.600 -0.030 0.000 2.465 333 c HA 0.105 4.675 4.570 -0.001 0.000 0.402 333 c C 1.060 175.207 174.090 0.095 0.000 1.448 333 c CA 0.656 56.876 56.329 -0.181 0.000 1.589 333 c CB -1.944 40.289 42.510 -0.461 0.000 2.535 333 c HN 0.969 nan 8.230 nan 0.000 0.600 334 H N 0.328 119.567 119.070 0.281 0.000 2.713 334 H HA -0.213 4.343 4.556 -0.001 0.000 0.311 334 H C -0.001 175.684 175.328 0.596 0.000 1.175 334 H CA 0.558 56.871 56.048 0.440 0.000 1.143 334 H CB -1.992 28.035 29.762 0.441 0.000 1.434 334 H HN 0.958 nan 8.280 nan 0.000 0.418 335 W N -1.943 119.550 121.300 0.322 0.000 4.706 335 W HA -0.200 4.459 4.660 -0.001 0.000 0.366 335 W C 0.272 176.902 176.519 0.184 0.000 1.382 335 W CA 1.128 58.593 57.345 0.199 0.000 0.832 335 W CB -2.420 27.076 29.460 0.060 0.000 2.504 335 W HN 0.523 nan 8.180 nan 0.000 1.403 336 H N -0.729 118.560 119.070 0.365 0.000 2.508 336 H HA 0.453 5.009 4.556 -0.001 0.000 0.344 336 H C -1.742 173.768 175.328 0.304 0.000 1.192 336 H CA -2.018 54.274 56.048 0.407 0.000 1.290 336 H CB 0.286 30.287 29.762 0.399 0.000 1.571 336 H HN -0.397 nan 8.280 nan 0.000 0.555 337 P HA -0.040 nan 4.420 nan 0.000 0.262 337 P C -0.517 176.803 177.300 0.033 0.000 1.182 337 P CA 0.134 63.215 63.100 -0.031 0.000 0.761 337 P CB 0.472 32.072 31.700 -0.166 0.000 0.795 338 S N 2.516 118.188 115.700 -0.047 0.000 2.655 338 S HA 0.442 4.911 4.470 -0.001 0.000 0.265 338 S C 1.545 176.114 174.600 -0.052 0.000 1.240 338 S CA -0.062 58.113 58.200 -0.042 0.000 0.986 338 S CB 0.548 63.708 63.200 -0.067 0.000 0.985 338 S HN 0.440 nan 8.310 nan 0.000 0.562 339 A N 1.229 124.019 122.820 -0.049 0.000 1.883 339 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 339 A C 2.061 179.609 177.584 -0.061 0.000 1.186 339 A CA 1.931 53.936 52.037 -0.052 0.000 0.624 339 A CB -1.650 17.318 19.000 -0.053 0.000 0.822 339 A HN 0.940 nan 8.150 nan 0.000 0.444 340 N N -0.192 118.468 118.700 -0.067 0.000 2.037 340 N HA -0.210 4.530 4.740 -0.001 0.000 0.196 340 N C 1.233 176.686 175.510 -0.096 0.000 1.034 340 N CA 1.544 54.550 53.050 -0.073 0.000 0.861 340 N CB -0.325 38.120 38.487 -0.071 0.000 1.039 340 N HN 0.440 nan 8.380 nan 0.000 0.427 341 D N 0.976 121.298 120.400 -0.130 0.000 2.133 341 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 341 D C 1.377 177.574 176.300 -0.172 0.000 0.997 341 D CA 1.097 54.977 54.000 -0.200 0.000 0.840 341 D CB -0.494 40.132 40.800 -0.290 0.000 0.947 341 D HN 0.249 nan 8.370 nan 0.000 0.452 342 D N 0.075 120.420 120.400 -0.091 0.000 2.117 342 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 342 D C 2.064 178.356 176.300 -0.013 0.000 0.987 342 D CA 0.842 54.841 54.000 -0.001 0.000 0.829 342 D CB -0.179 40.629 40.800 0.013 0.000 0.961 342 D HN 0.140 nan 8.370 nan 0.000 0.460 343 Q N 0.506 120.280 119.800 -0.044 0.000 2.084 343 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 343 Q C 2.145 178.118 176.000 -0.046 0.000 0.978 343 Q CA 0.846 56.625 55.803 -0.041 0.000 0.844 343 Q CB -0.545 28.165 28.738 -0.046 0.000 0.898 343 Q HN 0.201 nan 8.270 nan 0.000 0.426 344 L N -0.397 120.782 121.223 -0.073 0.000 1.989 344 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 344 L C 2.129 178.941 176.870 -0.097 0.000 1.071 344 L CA 1.661 56.452 54.840 -0.082 0.000 0.749 344 L CB -0.508 41.485 42.059 -0.111 0.000 0.890 344 L HN 0.340 nan 8.230 nan 0.000 0.431 345 L N -1.225 119.894 121.223 -0.174 0.000 2.042 345 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 345 L C 2.650 179.461 176.870 -0.099 0.000 1.076 345 L CA 1.233 55.913 54.840 -0.268 0.000 0.749 345 L CB -0.954 40.750 42.059 -0.592 0.000 0.893 345 L HN 0.388 nan 8.230 nan 0.000 0.432 346 A N 0.415 123.244 122.820 0.014 0.000 1.877 346 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 346 A C 2.003 179.638 177.584 0.084 0.000 1.186 346 A CA 1.972 54.066 52.037 0.095 0.000 0.620 346 A CB -0.630 18.408 19.000 0.063 0.000 0.822 346 A HN 0.430 nan 8.150 nan 0.000 0.443 347 N N -0.212 118.509 118.700 0.035 0.000 2.192 347 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 347 N C 1.426 176.976 175.510 0.067 0.000 1.013 347 N CA 1.270 54.343 53.050 0.037 0.000 0.863 347 N CB -0.532 37.960 38.487 0.007 0.000 0.990 347 N HN 0.379 nan 8.380 nan 0.000 0.430 348 L N 0.767 122.022 121.223 0.053 0.000 2.005 348 L HA 0.026 4.365 4.340 -0.001 0.000 0.207 348 L C 2.031 178.983 176.870 0.137 0.000 1.072 348 L CA 1.235 56.118 54.840 0.071 0.000 0.744 348 L CB -0.751 41.319 42.059 0.019 0.000 0.895 348 L HN 0.115 nan 8.230 nan 0.000 0.433 349 L N -1.271 120.043 121.223 0.152 0.000 2.046 349 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 349 L C 2.447 179.530 176.870 0.354 0.000 1.077 349 L CA 1.347 56.331 54.840 0.239 0.000 0.747 349 L CB -0.433 41.813 42.059 0.313 0.000 0.896 349 L HN 0.241 nan 8.230 nan 0.000 0.432 350 I N -0.665 120.109 120.570 0.339 0.000 2.163 350 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 350 I C 2.493 178.824 176.117 0.356 0.000 1.085 350 I CA 1.685 63.224 61.300 0.399 0.000 1.347 350 I CB -0.542 37.539 38.000 0.136 0.000 1.044 350 I HN 0.239 nan 8.210 nan 0.000 0.408 351 T N -1.202 113.485 114.554 0.223 0.000 2.788 351 T HA -0.271 4.079 4.350 -0.001 0.000 0.268 351 T C 1.827 176.639 174.700 0.188 0.000 1.044 351 T CA 1.830 64.033 62.100 0.173 0.000 1.139 351 T CB -0.449 68.490 68.868 0.117 0.000 0.867 351 T HN 0.465 nan 8.240 nan 0.000 0.454 352 H N 0.813 119.956 119.070 0.123 0.000 2.293 352 H HA 0.084 4.640 4.556 -0.000 0.000 0.300 352 H C 1.980 177.346 175.328 0.063 0.000 1.082 352 H CA 1.345 57.441 56.048 0.080 0.000 1.308 352 H CB -0.364 29.440 29.762 0.071 0.000 1.375 352 H HN 0.229 nan 8.280 nan 0.000 0.495 353 L N 0.108 121.467 121.223 0.227 0.000 2.217 353 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 353 L C 2.411 179.322 176.870 0.068 0.000 1.107 353 L CA 1.000 55.861 54.840 0.036 0.000 0.783 353 L CB -0.326 41.679 42.059 -0.089 0.000 0.919 353 L HN 0.428 nan 8.230 nan 0.000 0.442 354 Q N -0.438 119.529 119.800 0.278 0.000 2.291 354 Q HA -0.164 4.176 4.340 -0.001 0.000 0.205 354 Q C 1.769 177.830 176.000 0.102 0.000 0.970 354 Q CA 0.789 56.756 55.803 0.273 0.000 0.876 354 Q CB 0.095 28.996 28.738 0.271 0.000 0.935 354 Q HN 0.477 nan 8.270 nan 0.000 0.455 355 Q N 0.352 120.160 119.800 0.012 0.000 2.425 355 Q HA 0.076 4.416 4.340 -0.001 0.000 0.204 355 Q C -0.128 175.817 176.000 -0.093 0.000 0.933 355 Q CA 0.500 56.276 55.803 -0.044 0.000 0.939 355 Q CB 0.423 29.114 28.738 -0.078 0.000 1.044 355 Q HN 0.213 nan 8.270 nan 0.000 0.513 356 K N 1.715 122.038 120.400 -0.129 0.000 2.250 356 K HA 0.219 4.539 4.320 -0.001 0.000 0.280 356 K C -0.205 176.319 176.600 -0.127 0.000 1.098 356 K CA -0.192 55.998 56.287 -0.163 0.000 0.916 356 K CB 0.898 33.254 32.500 -0.240 0.000 1.209 356 K HN -0.106 nan 8.250 nan 0.000 0.461 357 K N 0.693 121.043 120.400 -0.083 0.000 2.484 357 K HA -0.050 4.270 4.320 -0.001 0.000 0.280 357 K C 0.993 177.550 176.600 -0.073 0.000 1.013 357 K CA 0.765 57.021 56.287 -0.052 0.000 1.029 357 K CB 0.397 32.877 32.500 -0.034 0.000 0.902 357 K HN 0.903 nan 8.250 nan 0.000 0.481 358 G N 3.119 111.893 108.800 -0.043 0.000 2.203 358 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.263 358 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.263 358 G C 0.662 175.490 174.900 -0.119 0.000 1.012 358 G CA 0.431 45.506 45.100 -0.042 0.000 0.749 358 G HN 0.680 nan 8.290 nan 0.000 0.512 359 I N -1.367 119.051 120.570 -0.254 0.000 2.454 359 I HA 0.050 4.220 4.170 -0.001 0.000 0.254 359 I C 2.086 177.852 176.117 -0.586 0.000 1.156 359 I CA 1.530 62.532 61.300 -0.497 0.000 1.433 359 I CB -0.185 37.368 38.000 -0.745 0.000 1.082 359 I HN 0.463 nan 8.210 nan 0.000 0.432 360 W N -0.884 120.357 121.300 -0.097 0.000 2.872 360 W HA 0.184 4.844 4.660 -0.001 0.000 0.266 360 W C 0.948 177.428 176.519 -0.066 0.000 1.276 360 W CA -0.743 56.547 57.345 -0.091 0.000 1.471 360 W CB 0.034 29.453 29.460 -0.070 0.000 1.071 360 W HN -0.169 nan 8.180 nan 0.000 0.619 361 L N 0.000 121.295 121.223 0.120 0.000 2.949 361 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 361 L CA 0.000 54.880 54.840 0.067 0.000 0.813 361 L CB 0.000 42.088 42.059 0.048 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502