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 2p2c_1_A DATA FIRST_RESID 7 DATA SEQUENCE LCLQVKPCTP EFYQTHFQLA YRLQSRPRGL ALVLSNVHFT GEKELEFRSG DATA SEQUENCE GDVDHSTLVT LFKLLGYDVH VLCDQTAQEM QEKLQNFAQL PAHRVTDSCI DATA SEQUENCE VALLSHGVEG AIYGVDGKLL QLQEVFQLFD NANCPSLQNK PKMFFIQACR DATA SEQUENCE GDETDRGVDQ QD 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.847 176.870 -0.039 0.000 1.165 7 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 7 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 8 C N 2.149 121.424 119.300 -0.041 0.000 2.157 8 C HA -0.144 4.328 4.460 0.019 0.000 0.262 8 C C -0.143 174.820 174.990 -0.046 0.000 0.824 8 C CA -0.385 58.610 59.018 -0.038 0.000 2.971 8 C CB -1.058 26.665 27.740 -0.029 0.000 1.707 8 C HN 0.431 nan 8.230 nan 0.000 0.332 9 L N 6.308 127.498 121.223 -0.056 0.000 2.312 9 L HA 0.465 4.816 4.340 0.019 0.000 0.281 9 L C 0.680 177.520 176.870 -0.050 0.000 1.070 9 L CA 0.601 55.402 54.840 -0.065 0.000 0.805 9 L CB 1.546 43.551 42.059 -0.091 0.000 1.174 9 L HN 0.679 nan 8.230 nan 0.000 0.434 10 Q N 2.653 122.425 119.800 -0.048 0.000 2.506 10 Q HA 0.325 4.676 4.340 0.019 0.000 0.242 10 Q C -0.704 175.273 176.000 -0.038 0.000 1.060 10 Q CA -0.452 55.329 55.803 -0.037 0.000 0.826 10 Q CB 1.793 30.511 28.738 -0.032 0.000 1.169 10 Q HN 0.359 nan 8.270 nan 0.000 0.521 11 V N 3.042 122.936 119.914 -0.033 0.000 2.397 11 V HA 0.064 4.195 4.120 0.019 0.000 0.262 11 V C 0.466 176.545 176.094 -0.025 0.000 1.047 11 V CA -0.208 62.074 62.300 -0.029 0.000 1.003 11 V CB 0.140 31.954 31.823 -0.015 0.000 1.037 11 V HN 0.541 nan 8.190 nan 0.000 0.480 12 K N 7.356 127.736 120.400 -0.034 0.000 2.326 12 K HA 0.330 4.661 4.320 0.019 0.000 0.275 12 K C -1.917 174.660 176.600 -0.038 0.000 1.018 12 K CA -1.005 55.261 56.287 -0.035 0.000 0.962 12 K CB 0.856 33.330 32.500 -0.043 0.000 0.953 12 K HN 0.555 nan 8.250 nan 0.000 0.475 13 P HA 0.265 nan 4.420 nan 0.000 0.283 13 P C -0.896 176.376 177.300 -0.048 0.000 1.278 13 P CA -0.805 62.279 63.100 -0.027 0.000 0.834 13 P CB 0.785 32.480 31.700 -0.008 0.000 1.150 14 C N -1.295 117.977 119.300 -0.046 0.000 2.355 14 C HA 0.644 5.115 4.460 0.019 0.000 0.332 14 C C 0.842 175.855 174.990 0.037 0.000 1.255 14 C CA -0.593 58.383 59.018 -0.070 0.000 1.792 14 C CB -0.006 27.619 27.740 -0.192 0.000 2.300 14 C HN 0.691 nan 8.230 nan 0.000 0.515 15 T N 1.045 115.639 114.554 0.066 0.000 2.867 15 T HA 0.192 4.553 4.350 0.019 0.000 0.297 15 T C -1.502 173.307 174.700 0.181 0.000 0.989 15 T CA -0.410 61.756 62.100 0.109 0.000 1.159 15 T CB 0.204 69.140 68.868 0.115 0.000 0.928 15 T HN 0.644 nan 8.240 nan 0.000 0.538 16 P HA -0.214 nan 4.420 nan 0.000 0.218 16 P C 1.546 178.975 177.300 0.214 0.000 1.147 16 P CA 1.108 64.292 63.100 0.141 0.000 0.827 16 P CB 0.095 31.825 31.700 0.050 0.000 0.778 17 E N -1.187 119.132 120.200 0.198 0.000 2.058 17 E HA -0.213 4.148 4.350 0.019 0.000 0.194 17 E C 1.931 178.705 176.600 0.290 0.000 0.997 17 E CA 1.044 57.564 56.400 0.200 0.000 0.801 17 E CB -1.467 28.329 29.700 0.160 0.000 0.746 17 E HN 0.316 nan 8.360 nan 0.000 0.450 18 F N 1.487 121.567 119.950 0.216 0.000 2.015 18 F HA -0.365 4.164 4.527 0.003 0.000 0.297 18 F C 2.520 178.591 175.800 0.452 0.000 1.141 18 F CA 2.037 60.218 58.000 0.303 0.000 1.192 18 F CB -0.775 38.299 39.000 0.124 0.000 0.957 18 F HN 0.014 nan 8.300 nan 0.000 0.491 19 Y N 1.428 122.033 120.300 0.508 0.000 2.029 19 Y HA -0.385 4.180 4.550 0.026 0.000 0.269 19 Y C 2.552 178.683 175.900 0.384 0.000 1.201 19 Y CA 2.532 60.869 58.100 0.396 0.000 1.115 19 Y CB -1.041 37.555 38.460 0.228 0.000 0.945 19 Y HN 0.257 nan 8.280 nan 0.000 0.497 20 Q N -0.830 119.346 119.800 0.626 0.000 2.368 20 Q HA -0.133 4.218 4.340 0.019 0.000 0.210 20 Q C 1.793 178.012 176.000 0.365 0.000 0.982 20 Q CA 1.874 58.006 55.803 0.548 0.000 0.884 20 Q CB -0.669 28.247 28.738 0.295 0.000 0.933 20 Q HN 0.753 nan 8.270 nan 0.000 0.460 21 T N -4.676 109.963 114.554 0.142 0.000 3.134 21 T HA 0.173 4.535 4.350 0.019 0.000 0.260 21 T C 0.563 174.869 174.700 -0.658 0.000 1.027 21 T CA -0.004 61.956 62.100 -0.235 0.000 0.913 21 T CB 0.052 68.721 68.868 -0.332 0.000 1.046 21 T HN 0.256 nan 8.240 nan 0.000 0.553 22 H N -0.844 118.098 119.070 -0.213 0.000 3.838 22 H HA 0.257 4.819 4.556 0.009 0.000 0.255 22 H C 1.067 176.255 175.328 -0.233 0.000 1.074 22 H CA -0.211 55.665 56.048 -0.288 0.000 1.143 22 H CB -0.055 29.449 29.762 -0.431 0.000 1.479 22 H HN 0.364 nan 8.280 nan 0.000 0.644 23 F N 1.330 121.122 119.950 -0.263 0.000 2.365 23 F HA 0.012 4.553 4.527 0.024 0.000 0.300 23 F C 1.788 177.506 175.800 -0.138 0.000 1.090 23 F CA 0.905 58.711 58.000 -0.323 0.000 1.408 23 F CB -0.378 38.244 39.000 -0.631 0.000 1.060 23 F HN 0.001 nan 8.300 nan 0.000 0.534 24 Q N 1.278 120.348 119.800 -1.218 0.000 2.181 24 Q HA -0.082 4.270 4.340 0.019 0.000 0.205 24 Q C 1.370 177.086 176.000 -0.473 0.000 0.980 24 Q CA 1.817 57.017 55.803 -1.005 0.000 0.862 24 Q CB -0.207 28.098 28.738 -0.721 0.000 0.905 24 Q HN 0.764 nan 8.270 nan 0.000 0.429 25 L N -4.277 116.745 121.223 -0.334 0.000 3.186 25 L HA 0.752 5.103 4.340 0.019 0.000 0.292 25 L C -0.303 176.467 176.870 -0.165 0.000 1.303 25 L CA -0.649 54.060 54.840 -0.217 0.000 0.940 25 L CB 0.570 42.516 42.059 -0.189 0.000 1.358 25 L HN -0.149 nan 8.230 nan 0.000 0.581 26 A N -0.726 122.008 122.820 -0.143 0.000 2.504 26 A HA 0.758 5.089 4.320 0.019 0.000 0.285 26 A C -1.690 175.859 177.584 -0.057 0.000 1.261 26 A CA -0.568 51.410 52.037 -0.098 0.000 0.741 26 A CB 0.707 19.711 19.000 0.006 0.000 1.327 26 A HN 0.173 nan 8.150 nan 0.000 0.441 27 Y N 1.346 121.666 120.300 0.034 0.000 2.402 27 Y HA 0.300 4.860 4.550 0.017 0.000 0.333 27 Y C 1.349 177.290 175.900 0.069 0.000 1.076 27 Y CA 0.240 58.369 58.100 0.048 0.000 1.299 27 Y CB 0.516 39.009 38.460 0.054 0.000 1.197 27 Y HN 0.595 nan 8.280 nan 0.000 0.517 28 R N 4.256 124.912 120.500 0.260 0.000 2.473 28 R HA 0.057 4.408 4.340 0.019 0.000 0.315 28 R C -1.020 175.389 176.300 0.182 0.000 0.972 28 R CA 0.314 56.539 56.100 0.207 0.000 1.047 28 R CB -0.132 30.275 30.300 0.178 0.000 0.932 28 R HN 0.629 nan 8.270 nan 0.000 0.411 29 L N 6.065 127.394 121.223 0.177 0.000 2.685 29 L HA 0.134 4.485 4.340 0.019 0.000 0.297 29 L C -0.431 176.523 176.870 0.140 0.000 1.367 29 L CA 0.231 55.155 54.840 0.140 0.000 0.703 29 L CB 0.570 42.719 42.059 0.151 0.000 1.039 29 L HN 0.751 nan 8.230 nan 0.000 0.529 30 Q N -1.036 118.851 119.800 0.145 0.000 2.141 30 Q HA 0.385 4.736 4.340 0.019 0.000 0.248 30 Q C 0.149 176.178 176.000 0.049 0.000 0.834 30 Q CA -0.146 55.736 55.803 0.132 0.000 1.096 30 Q CB 0.457 29.321 28.738 0.209 0.000 1.189 30 Q HN 0.459 nan 8.270 nan 0.000 0.471 31 S N 0.893 116.605 115.700 0.020 0.000 2.617 31 S HA 0.492 4.974 4.470 0.019 0.000 0.269 31 S C -0.137 174.437 174.600 -0.044 0.000 1.292 31 S CA -0.779 57.415 58.200 -0.010 0.000 1.010 31 S CB 1.235 64.428 63.200 -0.012 0.000 0.944 31 S HN 0.406 nan 8.310 nan 0.000 0.536 32 R N 1.477 121.953 120.500 -0.040 0.000 2.435 32 R HA 0.440 4.792 4.340 0.019 0.000 0.308 32 R C -2.640 173.636 176.300 -0.040 0.000 0.975 32 R CA -1.495 54.577 56.100 -0.048 0.000 0.867 32 R CB 1.199 31.480 30.300 -0.031 0.000 1.171 32 R HN 0.560 nan 8.270 nan 0.000 0.470 33 P HA 0.138 nan 4.420 nan 0.000 0.272 33 P C 0.199 177.393 177.300 -0.175 0.000 1.254 33 P CA -0.478 62.564 63.100 -0.097 0.000 0.795 33 P CB 0.783 32.445 31.700 -0.063 0.000 1.022 34 R N -0.401 119.883 120.500 -0.361 0.000 2.313 34 R HA 0.354 4.706 4.340 0.019 0.000 0.199 34 R C 0.621 176.589 176.300 -0.552 0.000 0.958 34 R CA 0.509 56.321 56.100 -0.480 0.000 1.047 34 R CB -0.271 29.634 30.300 -0.657 0.000 0.955 34 R HN 0.782 nan 8.270 nan 0.000 0.481 35 G N -0.685 107.881 108.800 -0.391 0.000 2.351 35 G HA2 -0.025 3.946 3.960 0.019 0.000 0.353 35 G HA3 -0.025 3.946 3.960 0.019 0.000 0.353 35 G C -1.482 173.494 174.900 0.127 0.000 1.358 35 G CA -1.107 43.951 45.100 -0.070 0.000 0.995 35 G HN -0.019 nan 8.290 nan 0.000 0.611 36 L N 0.337 121.710 121.223 0.250 0.000 2.334 36 L HA 0.733 5.084 4.340 0.019 0.000 0.277 36 L C 0.776 177.908 176.870 0.437 0.000 1.075 36 L CA -0.637 54.380 54.840 0.296 0.000 0.804 36 L CB 1.599 43.694 42.059 0.062 0.000 1.174 36 L HN 1.059 nan 8.230 nan 0.000 0.438 37 A N 3.413 126.416 122.820 0.305 0.000 2.355 37 A HA 0.745 5.076 4.320 0.019 0.000 0.317 37 A C -1.345 176.118 177.584 -0.202 0.000 1.094 37 A CA -0.456 51.559 52.037 -0.037 0.000 0.764 37 A CB 1.726 20.576 19.000 -0.250 0.000 1.230 37 A HN 0.509 nan 8.150 nan 0.000 0.448 38 L N 2.966 123.872 121.223 -0.528 0.000 2.356 38 L HA 0.687 5.038 4.340 0.019 0.000 0.277 38 L C -0.958 175.728 176.870 -0.307 0.000 0.996 38 L CA -0.185 54.265 54.840 -0.649 0.000 0.822 38 L CB 2.036 43.275 42.059 -1.367 0.000 1.256 38 L HN 0.354 nan 8.230 nan 0.000 0.413 39 V N 6.611 126.467 119.914 -0.096 0.000 2.435 39 V HA 0.257 4.388 4.120 0.019 0.000 0.263 39 V C 0.283 176.455 176.094 0.130 0.000 1.087 39 V CA -0.461 61.876 62.300 0.061 0.000 1.253 39 V CB 0.473 32.373 31.823 0.129 0.000 1.462 39 V HN 0.708 nan 8.190 nan 0.000 0.547 40 L N 3.446 124.681 121.223 0.020 0.000 2.477 40 L HA 0.373 4.724 4.340 0.019 0.000 0.272 40 L C 0.348 177.230 176.870 0.020 0.000 1.157 40 L CA 0.581 55.427 54.840 0.010 0.000 0.889 40 L CB 0.824 42.870 42.059 -0.021 0.000 1.158 40 L HN 0.658 nan 8.230 nan 0.000 0.473 41 S N 3.233 118.906 115.700 -0.044 0.000 2.776 41 S HA 0.477 4.958 4.470 0.019 0.000 0.284 41 S C -0.919 173.621 174.600 -0.101 0.000 1.160 41 S CA -1.114 57.045 58.200 -0.068 0.000 1.051 41 S CB 1.153 64.303 63.200 -0.084 0.000 1.037 41 S HN 0.611 nan 8.310 nan 0.000 0.485 42 N N 2.331 121.045 118.700 0.024 0.000 2.434 42 N HA 0.395 5.146 4.740 0.019 0.000 0.272 42 N C 1.092 176.715 175.510 0.188 0.000 1.040 42 N CA -0.467 52.692 53.050 0.181 0.000 0.956 42 N CB 1.727 40.388 38.487 0.289 0.000 1.108 42 N HN 0.697 nan 8.380 nan 0.000 0.481 43 V N -0.684 119.180 119.914 -0.084 0.000 3.159 43 V HA 0.252 4.384 4.120 0.019 0.000 0.234 43 V C 0.107 175.899 176.094 -0.503 0.000 1.313 43 V CA 0.400 62.375 62.300 -0.540 0.000 1.271 43 V CB -0.095 31.299 31.823 -0.715 0.000 1.053 43 V HN 0.467 nan 8.190 nan 0.000 0.476 44 H N 2.015 121.111 119.070 0.044 0.000 2.741 44 H HA 0.584 5.152 4.556 0.019 0.000 0.282 44 H C -1.211 174.402 175.328 0.475 0.000 1.122 44 H CA -1.385 54.808 56.048 0.242 0.000 1.293 44 H CB 0.154 30.067 29.762 0.253 0.000 1.415 44 H HN 0.258 nan 8.280 nan 0.000 0.472 45 F N 2.050 122.125 119.950 0.208 0.000 2.415 45 F HA 0.154 4.692 4.527 0.018 0.000 0.348 45 F C 1.624 177.478 175.800 0.090 0.000 1.119 45 F CA -1.062 57.007 58.000 0.115 0.000 1.069 45 F CB 1.305 40.349 39.000 0.074 0.000 1.124 45 F HN 0.420 nan 8.300 nan 0.000 0.472 46 T N 0.434 115.120 114.554 0.220 0.000 3.178 46 T HA 0.489 4.850 4.350 0.019 0.000 0.184 46 T C 1.510 176.252 174.700 0.071 0.000 0.752 46 T CA 0.534 62.709 62.100 0.125 0.000 2.066 46 T CB -0.885 68.036 68.868 0.089 0.000 2.261 46 T HN 0.771 nan 8.240 nan 0.000 0.422 47 G N 1.842 110.662 108.800 0.033 0.000 2.561 47 G HA2 -0.293 3.679 3.960 0.019 0.000 0.451 47 G HA3 -0.293 3.679 3.960 0.019 0.000 0.451 47 G C -0.167 174.738 174.900 0.009 0.000 1.381 47 G CA 0.599 45.704 45.100 0.008 0.000 0.942 47 G HN 0.929 nan 8.290 nan 0.000 0.518 48 E N 1.238 121.434 120.200 -0.007 0.000 1.802 48 E HA 0.165 4.526 4.350 0.019 0.000 0.265 48 E C 0.455 177.047 176.600 -0.012 0.000 1.168 48 E CA -0.227 56.168 56.400 -0.010 0.000 1.033 48 E CB 0.327 30.016 29.700 -0.018 0.000 1.095 48 E HN 0.394 nan 8.360 nan 0.000 0.436 49 K N 3.247 123.655 120.400 0.013 0.000 2.191 49 K HA -0.131 4.201 4.320 0.019 0.000 0.205 49 K C 0.487 177.087 176.600 -0.001 0.000 1.084 49 K CA 0.248 56.553 56.287 0.032 0.000 1.270 49 K CB 0.023 32.553 32.500 0.050 0.000 1.067 49 K HN 0.330 nan 8.250 nan 0.000 0.232 50 E N 0.720 120.897 120.200 -0.038 0.000 2.276 50 E HA 0.003 4.364 4.350 0.019 0.000 0.193 50 E C 0.477 177.018 176.600 -0.099 0.000 0.983 50 E CA 0.326 56.687 56.400 -0.064 0.000 0.861 50 E CB 0.178 29.827 29.700 -0.085 0.000 0.817 50 E HN 0.454 nan 8.360 nan 0.000 0.485 51 L N 2.260 123.411 121.223 -0.120 0.000 2.380 51 L HA 0.123 4.474 4.340 0.019 0.000 0.273 51 L C 1.240 178.033 176.870 -0.128 0.000 1.138 51 L CA -0.158 54.553 54.840 -0.215 0.000 0.832 51 L CB 0.576 42.571 42.059 -0.107 0.000 1.124 51 L HN 0.044 nan 8.230 nan 0.000 0.454 52 E N 1.987 122.080 120.200 -0.178 0.000 3.787 52 E HA -0.044 4.317 4.350 0.019 0.000 0.418 52 E C -1.078 175.567 176.600 0.074 0.000 1.529 52 E CA -0.138 56.266 56.400 0.007 0.000 2.366 52 E CB 0.435 30.173 29.700 0.064 0.000 1.118 52 E HN 0.373 nan 8.360 nan 0.000 0.671 53 F N 0.937 120.863 119.950 -0.040 0.000 2.427 53 F HA 0.316 4.855 4.527 0.019 0.000 0.348 53 F C -0.281 175.457 175.800 -0.104 0.000 1.125 53 F CA -0.896 57.051 58.000 -0.090 0.000 0.989 53 F CB 0.887 39.867 39.000 -0.034 0.000 1.165 53 F HN 0.201 nan 8.300 nan 0.000 0.442 54 R N 4.250 124.279 120.500 -0.785 0.000 2.842 54 R HA 0.008 4.359 4.340 0.019 0.000 0.260 54 R C 0.149 176.042 176.300 -0.678 0.000 1.495 54 R CA 0.139 55.831 56.100 -0.680 0.000 1.024 54 R CB -0.914 28.960 30.300 -0.710 0.000 1.147 54 R HN 0.661 nan 8.270 nan 0.000 0.553 55 S N -0.283 115.242 115.700 -0.292 0.000 2.528 55 S HA 0.387 4.869 4.470 0.019 0.000 0.277 55 S C 1.279 175.835 174.600 -0.074 0.000 1.297 55 S CA 0.161 58.335 58.200 -0.042 0.000 1.052 55 S CB 1.640 64.937 63.200 0.160 0.000 0.917 55 S HN 0.753 nan 8.310 nan 0.000 0.492 56 G N 2.708 111.485 108.800 -0.039 0.000 2.179 56 G HA2 -0.223 3.748 3.960 0.019 0.000 0.260 56 G HA3 -0.223 3.748 3.960 0.019 0.000 0.260 56 G C 0.961 175.812 174.900 -0.081 0.000 0.977 56 G CA 0.243 45.320 45.100 -0.039 0.000 0.641 56 G HN 1.514 nan 8.290 nan 0.000 0.533 57 G N 0.053 108.757 108.800 -0.161 0.000 2.509 57 G HA2 0.131 4.102 3.960 0.019 0.000 0.218 57 G HA3 0.131 4.102 3.960 0.019 0.000 0.218 57 G C 1.070 175.908 174.900 -0.102 0.000 1.124 57 G CA 1.645 46.638 45.100 -0.179 0.000 0.776 57 G HN 0.540 nan 8.290 nan 0.000 0.547 58 D N -0.268 120.091 120.400 -0.068 0.000 2.213 58 D HA 0.008 4.659 4.640 0.019 0.000 0.205 58 D C 2.581 178.906 176.300 0.041 0.000 0.961 58 D CA 0.198 54.202 54.000 0.007 0.000 0.853 58 D CB 0.177 40.995 40.800 0.029 0.000 0.967 58 D HN 0.194 nan 8.370 nan 0.000 0.496 59 V N 1.137 121.054 119.914 0.005 0.000 2.323 59 V HA -0.194 3.937 4.120 0.019 0.000 0.244 59 V C 1.651 177.731 176.094 -0.024 0.000 1.041 59 V CA 1.607 63.902 62.300 -0.009 0.000 1.025 59 V CB -0.397 31.415 31.823 -0.019 0.000 0.656 59 V HN 0.104 nan 8.190 nan 0.000 0.451 60 D N -0.592 119.793 120.400 -0.025 0.000 2.106 60 D HA -0.225 4.426 4.640 0.019 0.000 0.191 60 D C 2.074 178.364 176.300 -0.017 0.000 0.997 60 D CA 2.002 55.980 54.000 -0.037 0.000 0.834 60 D CB -0.451 40.329 40.800 -0.033 0.000 0.956 60 D HN 0.599 nan 8.370 nan 0.000 0.448 61 H N 0.420 119.448 119.070 -0.070 0.000 2.319 61 H HA -0.071 4.497 4.556 0.019 0.000 0.297 61 H C 2.023 177.322 175.328 -0.048 0.000 1.097 61 H CA 2.209 58.227 56.048 -0.050 0.000 1.285 61 H CB -0.181 29.552 29.762 -0.048 0.000 1.368 61 H HN -0.061 nan 8.280 nan 0.000 0.495 62 S N -0.909 114.735 115.700 -0.094 0.000 2.345 62 S HA -0.153 4.328 4.470 0.019 0.000 0.220 62 S C 2.173 176.672 174.600 -0.168 0.000 1.031 62 S CA 1.492 59.603 58.200 -0.147 0.000 0.996 62 S CB -0.417 62.751 63.200 -0.053 0.000 0.882 62 S HN 0.614 nan 8.310 nan 0.000 0.445 63 T N 2.951 117.419 114.554 -0.143 0.000 2.685 63 T HA -0.093 4.268 4.350 0.019 0.000 0.268 63 T C 1.707 176.238 174.700 -0.282 0.000 1.034 63 T CA 1.161 63.154 62.100 -0.179 0.000 1.149 63 T CB -0.442 68.332 68.868 -0.156 0.000 0.860 63 T HN 0.227 nan 8.240 nan 0.000 0.449 64 L N 0.332 121.365 121.223 -0.317 0.000 2.044 64 L HA -0.046 4.306 4.340 0.019 0.000 0.205 64 L C 2.712 179.328 176.870 -0.423 0.000 1.075 64 L CA 0.761 55.290 54.840 -0.518 0.000 0.747 64 L CB -0.580 41.293 42.059 -0.311 0.000 0.903 64 L HN 0.136 nan 8.230 nan 0.000 0.435 65 V N -0.278 119.493 119.914 -0.239 0.000 2.282 65 V HA -0.346 3.785 4.120 0.019 0.000 0.249 65 V C 2.551 178.594 176.094 -0.086 0.000 1.057 65 V CA 2.504 64.730 62.300 -0.123 0.000 1.032 65 V CB -0.967 30.716 31.823 -0.233 0.000 0.645 65 V HN 0.499 nan 8.190 nan 0.000 0.447 66 T N 0.455 114.925 114.554 -0.140 0.000 2.643 66 T HA -0.205 4.156 4.350 0.019 0.000 0.264 66 T C 1.909 176.538 174.700 -0.118 0.000 1.045 66 T CA 1.925 63.964 62.100 -0.102 0.000 1.155 66 T CB -0.459 68.344 68.868 -0.108 0.000 0.863 66 T HN 0.311 nan 8.240 nan 0.000 0.420 67 L N 0.854 121.931 121.223 -0.244 0.000 1.997 67 L HA -0.107 4.244 4.340 0.019 0.000 0.216 67 L C 1.972 178.717 176.870 -0.210 0.000 1.074 67 L CA 1.932 56.587 54.840 -0.307 0.000 0.763 67 L CB -1.121 40.608 42.059 -0.550 0.000 0.890 67 L HN 0.176 nan 8.230 nan 0.000 0.434 68 F N 0.029 119.911 119.950 -0.114 0.000 2.333 68 F HA -0.119 4.418 4.527 0.017 0.000 0.300 68 F C 2.538 178.370 175.800 0.054 0.000 1.083 68 F CA 1.339 59.278 58.000 -0.102 0.000 1.395 68 F CB -0.856 38.050 39.000 -0.157 0.000 1.056 68 F HN 0.195 nan 8.300 nan 0.000 0.529 69 K N 0.490 121.002 120.400 0.186 0.000 2.116 69 K HA -0.029 4.302 4.320 0.019 0.000 0.203 69 K C 1.804 178.479 176.600 0.126 0.000 1.052 69 K CA 0.773 57.154 56.287 0.157 0.000 0.952 69 K CB -0.097 32.453 32.500 0.084 0.000 0.729 69 K HN 0.266 nan 8.250 nan 0.000 0.446 70 L N 0.826 122.097 121.223 0.079 0.000 2.492 70 L HA -0.010 4.341 4.340 0.019 0.000 0.223 70 L C 1.730 178.656 176.870 0.094 0.000 1.132 70 L CA 0.237 55.112 54.840 0.057 0.000 0.850 70 L CB -0.038 42.027 42.059 0.009 0.000 0.966 70 L HN 0.130 nan 8.230 nan 0.000 0.454 71 L N 0.089 121.415 121.223 0.171 0.000 2.591 71 L HA 0.178 4.530 4.340 0.019 0.000 0.228 71 L C 1.064 178.119 176.870 0.308 0.000 1.133 71 L CA 0.373 55.364 54.840 0.252 0.000 0.880 71 L CB -0.085 42.165 42.059 0.318 0.000 1.033 71 L HN 0.430 nan 8.230 nan 0.000 0.450 72 G N -0.665 108.279 108.800 0.240 0.000 2.325 72 G HA2 -0.283 3.689 3.960 0.019 0.000 0.248 72 G HA3 -0.283 3.689 3.960 0.019 0.000 0.248 72 G C -0.587 174.310 174.900 -0.005 0.000 1.108 72 G CA -0.628 44.529 45.100 0.094 0.000 0.881 72 G HN 0.163 nan 8.290 nan 0.000 0.494 73 Y N 0.026 120.382 120.300 0.094 0.000 2.350 73 Y HA 0.433 4.994 4.550 0.019 0.000 0.338 73 Y C 0.294 176.260 175.900 0.110 0.000 0.961 73 Y CA -1.577 56.581 58.100 0.096 0.000 1.100 73 Y CB 1.690 40.208 38.460 0.095 0.000 1.179 73 Y HN 0.197 nan 8.280 nan 0.000 0.454 74 D N 3.899 124.421 120.400 0.204 0.000 2.385 74 D HA 0.041 4.692 4.640 0.019 0.000 0.260 74 D C -0.584 175.919 176.300 0.338 0.000 1.326 74 D CA 0.337 54.466 54.000 0.215 0.000 1.023 74 D CB 0.337 41.242 40.800 0.176 0.000 1.083 74 D HN 0.388 nan 8.370 nan 0.000 0.517 75 V N 4.845 124.943 119.914 0.307 0.000 2.509 75 V HA 0.338 4.469 4.120 0.019 0.000 0.284 75 V C -0.396 175.930 176.094 0.387 0.000 1.047 75 V CA -0.330 62.157 62.300 0.313 0.000 0.952 75 V CB 1.241 33.191 31.823 0.212 0.000 0.988 75 V HN 0.525 nan 8.190 nan 0.000 0.469 76 H N 4.067 123.191 119.070 0.090 0.000 2.850 76 H HA 0.871 5.438 4.556 0.018 0.000 0.297 76 H C -0.607 174.735 175.328 0.023 0.000 1.508 76 H CA -0.468 55.620 56.048 0.068 0.000 1.513 76 H CB 2.135 31.956 29.762 0.098 0.000 1.803 76 H HN 0.798 nan 8.280 nan 0.000 0.830 77 V N -0.942 119.077 119.914 0.175 0.000 3.167 77 V HA 0.509 4.641 4.120 0.019 0.000 0.293 77 V C -1.431 174.726 176.094 0.106 0.000 1.379 77 V CA -1.006 61.385 62.300 0.151 0.000 1.019 77 V CB 2.074 34.022 31.823 0.209 0.000 1.115 77 V HN 0.509 nan 8.190 nan 0.000 0.442 78 L N 1.256 122.526 121.223 0.078 0.000 2.505 78 L HA 0.839 5.190 4.340 0.019 0.000 0.259 78 L C -1.116 175.729 176.870 -0.041 0.000 0.952 78 L CA -0.215 54.639 54.840 0.024 0.000 0.840 78 L CB 2.465 44.533 42.059 0.015 0.000 1.358 78 L HN 0.912 nan 8.230 nan 0.000 0.409 79 C N -0.231 119.035 119.300 -0.057 0.000 2.898 79 C HA 0.388 4.859 4.460 0.019 0.000 0.304 79 C C -0.811 174.145 174.990 -0.057 0.000 1.237 79 C CA -0.900 58.045 59.018 -0.122 0.000 1.529 79 C CB 1.994 29.633 27.740 -0.168 0.000 2.021 79 C HN 0.931 nan 8.230 nan 0.000 0.474 80 D N 2.588 122.951 120.400 -0.062 0.000 2.971 80 D HA -0.138 4.513 4.640 0.019 0.000 0.212 80 D C -0.103 176.208 176.300 0.019 0.000 1.243 80 D CA 1.164 55.175 54.000 0.019 0.000 0.781 80 D CB -0.156 40.682 40.800 0.063 0.000 0.894 80 D HN 0.533 nan 8.370 nan 0.000 0.392 81 Q N 0.093 119.889 119.800 -0.007 0.000 2.297 81 Q HA 0.526 4.877 4.340 0.019 0.000 0.269 81 Q C 0.774 176.746 176.000 -0.048 0.000 1.051 81 Q CA -0.569 55.225 55.803 -0.015 0.000 0.869 81 Q CB 1.774 30.506 28.738 -0.011 0.000 1.346 81 Q HN 0.421 nan 8.270 nan 0.000 0.457 82 T N -2.981 111.552 114.554 -0.035 0.000 2.928 82 T HA 0.544 4.905 4.350 0.019 0.000 0.284 82 T C 1.212 175.888 174.700 -0.041 0.000 1.008 82 T CA -0.088 61.983 62.100 -0.049 0.000 1.057 82 T CB 1.323 70.175 68.868 -0.027 0.000 1.018 82 T HN 0.570 nan 8.240 nan 0.000 0.493 83 A N 1.060 123.853 122.820 -0.045 0.000 1.881 83 A HA -0.249 4.082 4.320 0.019 0.000 0.219 83 A C 2.365 179.937 177.584 -0.020 0.000 1.215 83 A CA 2.387 54.404 52.037 -0.033 0.000 0.648 83 A CB -1.443 17.541 19.000 -0.026 0.000 0.832 83 A HN 0.994 nan 8.150 nan 0.000 0.455 84 Q N -0.751 119.040 119.800 -0.014 0.000 2.096 84 Q HA -0.246 4.105 4.340 0.019 0.000 0.204 84 Q C 2.035 178.035 176.000 0.000 0.000 0.982 84 Q CA 1.931 57.730 55.803 -0.006 0.000 0.850 84 Q CB -0.182 28.554 28.738 -0.003 0.000 0.901 84 Q HN 0.814 nan 8.270 nan 0.000 0.422 85 E N -0.172 120.028 120.200 -0.000 0.000 2.118 85 E HA -0.210 4.151 4.350 0.019 0.000 0.195 85 E C 2.098 178.707 176.600 0.014 0.000 0.992 85 E CA 1.372 57.777 56.400 0.008 0.000 0.804 85 E CB -0.081 29.623 29.700 0.007 0.000 0.741 85 E HN 0.467 nan 8.360 nan 0.000 0.458 86 M N 0.384 119.987 119.600 0.006 0.000 2.059 86 M HA -0.223 4.268 4.480 0.019 0.000 0.259 86 M C 2.622 178.939 176.300 0.029 0.000 1.072 86 M CA 1.541 56.850 55.300 0.014 0.000 1.117 86 M CB -0.449 32.150 32.600 -0.002 0.000 1.320 86 M HN 0.082 nan 8.290 nan 0.000 0.408 87 Q N 0.629 120.439 119.800 0.017 0.000 2.181 87 Q HA -0.246 4.105 4.340 0.019 0.000 0.205 87 Q C 1.790 177.807 176.000 0.028 0.000 0.980 87 Q CA 1.789 57.605 55.803 0.023 0.000 0.862 87 Q CB -0.014 28.727 28.738 0.006 0.000 0.905 87 Q HN 0.552 nan 8.270 nan 0.000 0.429 88 E N 0.056 120.271 120.200 0.025 0.000 2.028 88 E HA -0.152 4.209 4.350 0.019 0.000 0.190 88 E C 1.745 178.371 176.600 0.044 0.000 0.984 88 E CA 1.031 57.447 56.400 0.027 0.000 0.800 88 E CB 0.193 29.906 29.700 0.021 0.000 0.758 88 E HN 0.248 nan 8.360 nan 0.000 0.448 89 K N 0.071 120.504 120.400 0.055 0.000 2.296 89 K HA -0.003 4.328 4.320 0.019 0.000 0.200 89 K C 2.136 178.813 176.600 0.128 0.000 1.048 89 K CA 0.306 56.643 56.287 0.084 0.000 0.966 89 K CB 0.136 32.680 32.500 0.074 0.000 0.754 89 K HN 0.165 nan 8.250 nan 0.000 0.466 90 L N 0.980 122.274 121.223 0.118 0.000 2.072 90 L HA -0.193 4.158 4.340 0.019 0.000 0.205 90 L C 2.780 179.733 176.870 0.138 0.000 1.079 90 L CA 1.249 56.203 54.840 0.189 0.000 0.752 90 L CB -0.234 41.937 42.059 0.187 0.000 0.906 90 L HN 0.272 nan 8.230 nan 0.000 0.436 91 Q N -0.029 119.799 119.800 0.046 0.000 2.124 91 Q HA -0.221 4.130 4.340 0.019 0.000 0.202 91 Q C 1.871 177.854 176.000 -0.028 0.000 0.977 91 Q CA 1.569 57.347 55.803 -0.042 0.000 0.850 91 Q CB 0.096 28.818 28.738 -0.026 0.000 0.901 91 Q HN 0.500 nan 8.270 nan 0.000 0.429 92 N N 0.036 118.764 118.700 0.047 0.000 2.106 92 N HA -0.152 4.599 4.740 0.019 0.000 0.188 92 N C 1.529 177.092 175.510 0.089 0.000 1.029 92 N CA 1.143 54.228 53.050 0.059 0.000 0.848 92 N CB -0.526 38.014 38.487 0.088 0.000 1.007 92 N HN 0.267 nan 8.380 nan 0.000 0.423 93 F N 2.044 122.013 119.950 0.031 0.000 2.161 93 F HA -0.132 4.406 4.527 0.018 0.000 0.300 93 F C 2.214 178.088 175.800 0.124 0.000 1.089 93 F CA 1.268 59.313 58.000 0.075 0.000 1.282 93 F CB -0.315 38.752 39.000 0.112 0.000 1.010 93 F HN 0.025 nan 8.300 nan 0.000 0.485 94 A N -0.349 122.413 122.820 -0.097 0.000 1.969 94 A HA -0.152 4.179 4.320 0.019 0.000 0.218 94 A C 2.106 179.579 177.584 -0.184 0.000 1.169 94 A CA 1.434 53.202 52.037 -0.448 0.000 0.635 94 A CB -0.498 17.932 19.000 -0.950 0.000 0.810 94 A HN 0.474 nan 8.150 nan 0.000 0.445 95 Q N -0.224 119.510 119.800 -0.111 0.000 2.163 95 Q HA 0.132 4.483 4.340 0.019 0.000 0.198 95 Q C 0.521 176.494 176.000 -0.044 0.000 0.954 95 Q CA 0.068 55.837 55.803 -0.058 0.000 0.851 95 Q CB -0.610 28.097 28.738 -0.053 0.000 0.928 95 Q HN 0.650 nan 8.270 nan 0.000 0.459 96 L N 4.745 125.903 121.223 -0.108 0.000 2.987 96 L HA -0.165 4.186 4.340 0.019 0.000 0.308 96 L C -1.019 175.722 176.870 -0.215 0.000 1.140 96 L CA -0.461 54.263 54.840 -0.193 0.000 0.889 96 L CB -0.347 41.503 42.059 -0.348 0.000 1.285 96 L HN 0.112 nan 8.230 nan 0.000 0.500 97 P HA -0.253 nan 4.420 nan 0.000 0.222 97 P C 1.231 178.466 177.300 -0.109 0.000 1.142 97 P CA 1.649 64.699 63.100 -0.084 0.000 0.788 97 P CB 0.221 31.888 31.700 -0.054 0.000 0.767 98 A N 0.521 123.222 122.820 -0.199 0.000 1.908 98 A HA -0.229 4.102 4.320 0.019 0.000 0.218 98 A C 2.130 179.625 177.584 -0.148 0.000 1.181 98 A CA 1.401 53.327 52.037 -0.185 0.000 0.627 98 A CB -1.803 17.061 19.000 -0.227 0.000 0.818 98 A HN 0.201 nan 8.150 nan 0.000 0.445 99 H N 0.143 119.153 119.070 -0.100 0.000 2.472 99 H HA -0.164 4.403 4.556 0.018 0.000 0.296 99 H C 2.113 177.409 175.328 -0.052 0.000 1.120 99 H CA 1.727 57.721 56.048 -0.090 0.000 1.250 99 H CB -0.277 29.415 29.762 -0.116 0.000 1.366 99 H HN 0.580 nan 8.280 nan 0.000 0.524 100 R N -0.201 120.333 120.500 0.058 0.000 2.120 100 R HA -0.064 4.288 4.340 0.019 0.000 0.234 100 R C 2.385 178.699 176.300 0.023 0.000 1.123 100 R CA 1.256 57.376 56.100 0.033 0.000 0.975 100 R CB -0.225 30.082 30.300 0.012 0.000 0.866 100 R HN 0.167 nan 8.270 nan 0.000 0.446 101 V N 1.352 121.272 119.914 0.011 0.000 3.174 101 V HA -0.024 4.107 4.120 0.019 0.000 0.254 101 V C 0.933 177.033 176.094 0.009 0.000 1.120 101 V CA 0.954 63.258 62.300 0.007 0.000 1.114 101 V CB 0.151 31.971 31.823 -0.006 0.000 0.756 101 V HN 0.418 nan 8.190 nan 0.000 0.467 102 T N -2.218 112.345 114.554 0.016 0.000 2.788 102 T HA 0.175 4.536 4.350 0.019 0.000 0.287 102 T C 0.439 175.151 174.700 0.020 0.000 1.007 102 T CA 0.050 62.156 62.100 0.010 0.000 1.005 102 T CB 1.000 69.884 68.868 0.027 0.000 1.012 102 T HN 0.316 nan 8.240 nan 0.000 0.530 103 D N -0.136 120.267 120.400 0.006 0.000 2.398 103 D HA 0.218 4.869 4.640 0.019 0.000 0.210 103 D C 0.584 176.886 176.300 0.004 0.000 1.094 103 D CA 0.180 54.191 54.000 0.018 0.000 0.839 103 D CB 0.504 41.327 40.800 0.038 0.000 0.963 103 D HN 0.734 nan 8.370 nan 0.000 0.506 104 S N -1.198 114.511 115.700 0.016 0.000 2.661 104 S HA 0.526 5.007 4.470 0.019 0.000 0.268 104 S C -1.347 173.307 174.600 0.089 0.000 1.162 104 S CA -0.931 57.285 58.200 0.028 0.000 0.817 104 S CB 2.392 65.645 63.200 0.088 0.000 1.141 104 S HN 0.066 nan 8.310 nan 0.000 0.477 105 C N 1.089 120.418 119.300 0.048 0.000 2.880 105 C HA 0.802 5.273 4.460 0.019 0.000 0.320 105 C C -1.557 173.350 174.990 -0.137 0.000 1.176 105 C CA -0.508 58.524 59.018 0.024 0.000 1.390 105 C CB -0.054 27.623 27.740 -0.105 0.000 1.846 105 C HN 0.881 nan 8.230 nan 0.000 0.478 106 I N 4.671 125.133 120.570 -0.181 0.000 2.608 106 I HA 0.724 4.905 4.170 0.019 0.000 0.295 106 I C -0.865 174.942 176.117 -0.517 0.000 1.049 106 I CA -0.686 60.332 61.300 -0.470 0.000 1.063 106 I CB 2.213 39.738 38.000 -0.792 0.000 1.248 106 I HN 0.376 nan 8.210 nan 0.000 0.424 107 V N 4.371 123.911 119.914 -0.623 0.000 2.655 107 V HA 0.586 4.718 4.120 0.019 0.000 0.301 107 V C -0.549 175.387 176.094 -0.264 0.000 1.082 107 V CA -0.497 61.484 62.300 -0.532 0.000 0.899 107 V CB 1.850 33.244 31.823 -0.716 0.000 1.014 107 V HN 0.814 nan 8.190 nan 0.000 0.429 108 A N 6.302 129.056 122.820 -0.111 0.000 2.304 108 A HA 0.917 5.248 4.320 0.019 0.000 0.314 108 A C -0.994 176.633 177.584 0.072 0.000 1.187 108 A CA -0.443 51.668 52.037 0.122 0.000 0.810 108 A CB 0.835 20.005 19.000 0.284 0.000 1.183 108 A HN 0.791 nan 8.150 nan 0.000 0.487 109 L N 3.418 124.696 121.223 0.091 0.000 2.298 109 L HA 0.494 4.846 4.340 0.019 0.000 0.284 109 L C -1.396 175.516 176.870 0.071 0.000 1.013 109 L CA -0.580 54.294 54.840 0.057 0.000 0.824 109 L CB 1.334 43.413 42.059 0.032 0.000 1.221 109 L HN 0.548 nan 8.230 nan 0.000 0.418 110 L N 3.378 124.637 121.223 0.059 0.000 2.349 110 L HA 0.786 5.137 4.340 0.019 0.000 0.278 110 L C -0.007 176.883 176.870 0.034 0.000 0.996 110 L CA 0.116 54.982 54.840 0.042 0.000 0.825 110 L CB 1.734 43.814 42.059 0.035 0.000 1.243 110 L HN 0.619 nan 8.230 nan 0.000 0.412 111 S N 0.129 115.854 115.700 0.042 0.000 2.655 111 S HA 0.468 4.949 4.470 0.019 0.000 0.273 111 S C -1.415 173.256 174.600 0.119 0.000 1.177 111 S CA -0.690 57.589 58.200 0.132 0.000 0.918 111 S CB 0.645 63.974 63.200 0.216 0.000 1.217 111 S HN 0.624 nan 8.310 nan 0.000 0.492 112 H N -0.103 119.209 119.070 0.403 0.000 2.508 112 H HA 0.693 5.260 4.556 0.019 0.000 0.358 112 H C 0.596 176.136 175.328 0.354 0.000 1.212 112 H CA 0.854 57.126 56.048 0.373 0.000 1.356 112 H CB 1.158 31.245 29.762 0.542 0.000 1.525 112 H HN 0.960 nan 8.280 nan 0.000 0.578 113 G N -0.600 108.476 108.800 0.461 0.000 2.490 113 G HA2 0.453 4.424 3.960 0.019 0.000 0.308 113 G HA3 0.453 4.424 3.960 0.019 0.000 0.308 113 G C -1.152 173.798 174.900 0.084 0.000 1.286 113 G CA 0.030 45.223 45.100 0.154 0.000 0.825 113 G HN 0.653 nan 8.290 nan 0.000 0.479 114 V N -3.947 115.924 119.914 -0.072 0.000 3.202 114 V HA 0.795 4.926 4.120 0.019 0.000 0.306 114 V C -0.466 175.602 176.094 -0.044 0.000 1.283 114 V CA -1.146 61.132 62.300 -0.037 0.000 1.065 114 V CB 1.702 33.474 31.823 -0.084 0.000 1.079 114 V HN 0.739 nan 8.190 nan 0.000 0.448 115 E N 0.795 120.983 120.200 -0.020 0.000 2.585 115 E HA 0.285 4.646 4.350 0.019 0.000 0.252 115 E C 1.282 177.861 176.600 -0.035 0.000 0.981 115 E CA 1.921 58.312 56.400 -0.016 0.000 0.943 115 E CB 0.388 30.085 29.700 -0.005 0.000 0.923 115 E HN 1.668 nan 8.360 nan 0.000 0.486 116 G N 2.498 111.281 108.800 -0.028 0.000 2.253 116 G HA2 -0.270 3.701 3.960 0.019 0.000 0.251 116 G HA3 -0.270 3.701 3.960 0.019 0.000 0.251 116 G C 0.274 175.128 174.900 -0.077 0.000 0.998 116 G CA 0.467 45.544 45.100 -0.038 0.000 0.621 116 G HN 0.943 nan 8.290 nan 0.000 0.524 117 A N -0.643 122.113 122.820 -0.106 0.000 2.594 117 A HA 0.882 5.213 4.320 0.019 0.000 0.291 117 A C -0.494 176.988 177.584 -0.170 0.000 1.105 117 A CA -0.243 51.706 52.037 -0.147 0.000 0.694 117 A CB 1.141 20.037 19.000 -0.173 0.000 1.291 117 A HN 1.688 nan 8.150 nan 0.000 0.410 118 I N -2.200 118.274 120.570 -0.160 0.000 2.646 118 I HA 0.738 4.919 4.170 0.019 0.000 0.299 118 I C -1.271 174.767 176.117 -0.131 0.000 1.036 118 I CA -0.874 60.361 61.300 -0.107 0.000 1.074 118 I CB 1.516 39.499 38.000 -0.028 0.000 1.258 118 I HN 0.569 nan 8.210 nan 0.000 0.430 119 Y N 2.752 123.053 120.300 0.002 0.000 2.304 119 Y HA 0.621 5.182 4.550 0.019 0.000 0.327 119 Y C 1.052 176.814 175.900 -0.229 0.000 1.209 119 Y CA 0.180 58.228 58.100 -0.087 0.000 1.299 119 Y CB 1.613 40.050 38.460 -0.038 0.000 1.249 119 Y HN 0.783 nan 8.280 nan 0.000 0.519 120 G N 0.244 108.981 108.800 -0.105 0.000 2.461 120 G HA2 0.402 4.373 3.960 0.019 0.000 0.329 120 G HA3 0.402 4.373 3.960 0.019 0.000 0.329 120 G C 0.647 175.200 174.900 -0.578 0.000 1.170 120 G CA -0.430 44.516 45.100 -0.256 0.000 0.935 120 G HN 0.739 nan 8.290 nan 0.000 0.492 121 V N -1.548 118.038 119.914 -0.547 0.000 2.828 121 V HA -0.144 3.987 4.120 0.019 0.000 0.260 121 V C 1.825 177.761 176.094 -0.263 0.000 1.101 121 V CA 2.336 64.323 62.300 -0.520 0.000 1.123 121 V CB -0.416 31.378 31.823 -0.049 0.000 0.704 121 V HN 0.732 nan 8.190 nan 0.000 0.493 122 D N 1.229 121.515 120.400 -0.190 0.000 2.264 122 D HA -0.017 4.634 4.640 0.019 0.000 0.208 122 D C 1.879 178.130 176.300 -0.082 0.000 0.966 122 D CA 1.543 55.489 54.000 -0.090 0.000 0.864 122 D CB 0.080 40.846 40.800 -0.057 0.000 0.933 122 D HN 0.771 nan 8.370 nan 0.000 0.499 123 G N 0.761 109.479 108.800 -0.136 0.000 2.241 123 G HA2 -0.261 3.710 3.960 0.019 0.000 0.244 123 G HA3 -0.261 3.710 3.960 0.019 0.000 0.244 123 G C 0.459 175.407 174.900 0.081 0.000 0.998 123 G CA 0.364 45.407 45.100 -0.095 0.000 0.621 123 G HN 0.409 nan 8.290 nan 0.000 0.519 124 K N 0.027 120.470 120.400 0.071 0.000 2.090 124 K HA 0.732 5.063 4.320 0.019 0.000 0.250 124 K C 0.462 177.119 176.600 0.094 0.000 1.004 124 K CA -0.602 55.741 56.287 0.093 0.000 0.919 124 K CB 1.019 33.534 32.500 0.026 0.000 1.045 124 K HN 0.184 nan 8.250 nan 0.000 0.471 125 L N 1.676 122.903 121.223 0.006 0.000 2.387 125 L HA 0.483 4.834 4.340 0.019 0.000 0.266 125 L C -0.801 176.017 176.870 -0.086 0.000 1.059 125 L CA -1.076 53.696 54.840 -0.115 0.000 0.801 125 L CB 0.935 42.867 42.059 -0.213 0.000 1.223 125 L HN 0.374 nan 8.230 nan 0.000 0.456 126 L N 1.706 122.863 121.223 -0.110 0.000 2.457 126 L HA 0.320 4.671 4.340 0.019 0.000 0.266 126 L C -0.677 176.128 176.870 -0.108 0.000 0.979 126 L CA -0.361 54.428 54.840 -0.085 0.000 0.857 126 L CB 1.420 43.438 42.059 -0.068 0.000 1.213 126 L HN 0.413 nan 8.230 nan 0.000 0.418 127 Q N 4.752 124.495 119.800 -0.096 0.000 2.263 127 Q HA 0.084 4.435 4.340 0.019 0.000 0.289 127 Q C 1.139 177.052 176.000 -0.144 0.000 1.061 127 Q CA 0.353 56.094 55.803 -0.102 0.000 0.927 127 Q CB 1.222 29.918 28.738 -0.070 0.000 1.154 127 Q HN 0.824 nan 8.270 nan 0.000 0.378 128 L N 1.859 122.971 121.223 -0.185 0.000 2.191 128 L HA -0.265 4.086 4.340 0.019 0.000 0.212 128 L C 2.124 178.730 176.870 -0.440 0.000 1.103 128 L CA 1.013 55.635 54.840 -0.364 0.000 0.769 128 L CB -0.149 41.721 42.059 -0.314 0.000 0.908 128 L HN 0.590 nan 8.230 nan 0.000 0.438 129 Q N 0.004 119.720 119.800 -0.140 0.000 2.170 129 Q HA -0.185 4.166 4.340 0.019 0.000 0.203 129 Q C 2.100 178.090 176.000 -0.018 0.000 0.976 129 Q CA 1.339 57.152 55.803 0.016 0.000 0.858 129 Q CB 0.055 28.817 28.738 0.039 0.000 0.907 129 Q HN 0.385 nan 8.270 nan 0.000 0.433 130 E N -0.745 119.417 120.200 -0.064 0.000 2.106 130 E HA -0.112 4.250 4.350 0.019 0.000 0.192 130 E C 2.063 178.649 176.600 -0.023 0.000 0.984 130 E CA 1.010 57.392 56.400 -0.029 0.000 0.806 130 E CB -0.292 29.387 29.700 -0.035 0.000 0.750 130 E HN 0.222 nan 8.360 nan 0.000 0.458 131 V N 1.309 121.147 119.914 -0.127 0.000 2.233 131 V HA -0.262 3.869 4.120 0.019 0.000 0.247 131 V C 2.217 178.365 176.094 0.090 0.000 1.050 131 V CA 1.875 64.127 62.300 -0.080 0.000 1.010 131 V CB -0.698 30.937 31.823 -0.313 0.000 0.637 131 V HN 0.072 nan 8.190 nan 0.000 0.444 132 F N 0.240 120.199 119.950 0.015 0.000 2.095 132 F HA -0.228 4.310 4.527 0.019 0.000 0.298 132 F C 2.609 178.479 175.800 0.116 0.000 1.104 132 F CA 1.709 59.661 58.000 -0.080 0.000 1.232 132 F CB -1.230 37.587 39.000 -0.306 0.000 0.987 132 F HN 0.161 nan 8.300 nan 0.000 0.475 133 Q N 0.698 120.641 119.800 0.238 0.000 2.118 133 Q HA -0.246 4.105 4.340 0.019 0.000 0.211 133 Q C 2.188 178.280 176.000 0.153 0.000 0.998 133 Q CA 1.980 57.874 55.803 0.153 0.000 0.872 133 Q CB -0.439 28.350 28.738 0.084 0.000 0.925 133 Q HN 0.466 nan 8.270 nan 0.000 0.414 134 L N -0.634 120.686 121.223 0.162 0.000 2.263 134 L HA -0.177 4.174 4.340 0.019 0.000 0.216 134 L C 1.247 178.044 176.870 -0.123 0.000 1.111 134 L CA 0.909 55.752 54.840 0.005 0.000 0.773 134 L CB -0.273 41.753 42.059 -0.056 0.000 0.906 134 L HN 0.224 nan 8.230 nan 0.000 0.439 135 F N -0.939 119.093 119.950 0.136 0.000 2.654 135 F HA 0.095 4.633 4.527 0.018 0.000 0.303 135 F C 1.178 177.026 175.800 0.079 0.000 1.099 135 F CA -1.409 56.664 58.000 0.121 0.000 1.270 135 F CB -0.312 38.843 39.000 0.259 0.000 1.024 135 F HN 0.123 nan 8.300 nan 0.000 0.548 136 D N -0.965 119.555 120.400 0.199 0.000 2.274 136 D HA -0.061 4.591 4.640 0.019 0.000 0.256 136 D C 0.952 177.293 176.300 0.069 0.000 1.274 136 D CA -0.015 54.055 54.000 0.116 0.000 0.998 136 D CB 0.250 41.097 40.800 0.078 0.000 1.139 136 D HN -0.168 nan 8.370 nan 0.000 0.540 137 N N -1.019 117.707 118.700 0.044 0.000 2.467 137 N HA 0.094 4.845 4.740 0.019 0.000 0.184 137 N C 0.973 176.494 175.510 0.018 0.000 1.106 137 N CA 0.774 53.841 53.050 0.028 0.000 0.892 137 N CB 0.055 38.557 38.487 0.024 0.000 0.969 137 N HN 0.519 nan 8.380 nan 0.000 0.454 138 A N 1.387 124.217 122.820 0.017 0.000 1.982 138 A HA 0.094 4.425 4.320 0.019 0.000 0.217 138 A C 1.793 179.376 177.584 -0.001 0.000 1.457 138 A CA 0.371 52.413 52.037 0.008 0.000 0.654 138 A CB -0.347 18.659 19.000 0.009 0.000 1.150 138 A HN 0.107 nan 8.150 nan 0.000 0.509 139 N N -0.690 118.008 118.700 -0.003 0.000 2.443 139 N HA -0.113 4.638 4.740 0.019 0.000 0.184 139 N C 0.359 175.838 175.510 -0.051 0.000 1.037 139 N CA 1.274 54.310 53.050 -0.025 0.000 0.896 139 N CB -0.226 38.246 38.487 -0.026 0.000 0.959 139 N HN 0.449 nan 8.380 nan 0.000 0.442 140 C N 1.974 121.251 119.300 -0.039 0.000 3.465 140 C HA 0.306 4.777 4.460 0.019 0.000 0.193 140 C C -1.454 173.521 174.990 -0.026 0.000 1.515 140 C CA -1.570 57.411 59.018 -0.061 0.000 1.340 140 C CB 0.165 27.840 27.740 -0.109 0.000 1.928 140 C HN 0.143 nan 8.230 nan 0.000 0.510 141 P HA -0.129 nan 4.420 nan 0.000 0.221 141 P C 1.367 178.667 177.300 0.001 0.000 1.145 141 P CA 1.737 64.835 63.100 -0.003 0.000 0.795 141 P CB -0.024 31.675 31.700 -0.002 0.000 0.775 142 S N -1.287 114.411 115.700 -0.002 0.000 2.595 142 S HA 0.019 4.500 4.470 0.019 0.000 0.235 142 S C 1.533 176.140 174.600 0.011 0.000 0.974 142 S CA 0.391 58.599 58.200 0.014 0.000 0.942 142 S CB -0.968 62.253 63.200 0.035 0.000 0.766 142 S HN 0.175 nan 8.310 nan 0.000 0.536 143 L N 0.271 121.486 121.223 -0.014 0.000 3.184 143 L HA 0.282 4.633 4.340 0.019 0.000 0.283 143 L C 0.031 176.897 176.870 -0.007 0.000 1.218 143 L CA -0.306 54.517 54.840 -0.028 0.000 1.028 143 L CB 0.332 42.344 42.059 -0.078 0.000 1.400 143 L HN 0.243 nan 8.230 nan 0.000 0.591 144 Q N 0.849 120.653 119.800 0.008 0.000 2.349 144 Q HA 0.006 4.357 4.340 0.019 0.000 0.287 144 Q C 0.311 176.326 176.000 0.025 0.000 1.044 144 Q CA 0.177 55.991 55.803 0.019 0.000 0.918 144 Q CB 0.221 28.972 28.738 0.023 0.000 1.242 144 Q HN 0.225 nan 8.270 nan 0.000 0.405 145 N N 0.165 118.889 118.700 0.039 0.000 2.815 145 N HA -0.182 4.569 4.740 0.019 0.000 0.247 145 N C -1.138 174.397 175.510 0.041 0.000 1.030 145 N CA 1.364 54.462 53.050 0.080 0.000 0.881 145 N CB -0.660 37.883 38.487 0.093 0.000 1.134 145 N HN 0.539 nan 8.380 nan 0.000 0.582 146 K N 1.387 121.753 120.400 -0.057 0.000 2.235 146 K HA 0.331 4.662 4.320 0.019 0.000 0.266 146 K C -2.304 174.106 176.600 -0.317 0.000 0.980 146 K CA -1.537 54.655 56.287 -0.159 0.000 0.849 146 K CB 1.812 34.269 32.500 -0.073 0.000 1.098 146 K HN -0.066 nan 8.250 nan 0.000 0.445 147 P HA -0.035 nan 4.420 nan 0.000 0.265 147 P C -1.229 175.924 177.300 -0.245 0.000 1.193 147 P CA 0.068 62.807 63.100 -0.602 0.000 0.765 147 P CB 0.454 31.697 31.700 -0.762 0.000 0.823 148 K N 3.786 124.095 120.400 -0.151 0.000 2.604 148 K HA 0.444 4.776 4.320 0.019 0.000 0.247 148 K C -0.013 176.525 176.600 -0.104 0.000 0.956 148 K CA -0.454 55.758 56.287 -0.124 0.000 0.896 148 K CB 1.339 33.831 32.500 -0.014 0.000 1.131 148 K HN 0.404 nan 8.250 nan 0.000 0.440 149 M N 2.496 121.954 119.600 -0.238 0.000 2.274 149 M HA 0.444 4.935 4.480 0.019 0.000 0.344 149 M C -0.711 175.257 176.300 -0.552 0.000 1.161 149 M CA -0.226 54.901 55.300 -0.289 0.000 1.126 149 M CB 0.493 32.946 32.600 -0.244 0.000 1.522 149 M HN 0.336 nan 8.290 nan 0.000 0.461 150 F N 1.286 120.861 119.950 -0.625 0.000 2.565 150 F HA 0.582 5.121 4.527 0.019 0.000 0.313 150 F C -1.066 174.266 175.800 -0.781 0.000 1.091 150 F CA -0.652 57.064 58.000 -0.474 0.000 0.915 150 F CB 1.491 40.428 39.000 -0.104 0.000 1.208 150 F HN 0.296 nan 8.300 nan 0.000 0.453 151 F N 4.265 124.301 119.950 0.142 0.000 2.610 151 F HA 0.434 4.971 4.527 0.017 0.000 0.355 151 F C -0.607 175.260 175.800 0.112 0.000 1.140 151 F CA -0.815 57.261 58.000 0.126 0.000 1.037 151 F CB 1.111 40.194 39.000 0.138 0.000 1.287 151 F HN 0.111 nan 8.300 nan 0.000 0.457 152 I N 3.335 124.034 120.570 0.216 0.000 2.276 152 I HA 0.161 4.342 4.170 0.019 0.000 0.290 152 I C 0.104 176.296 176.117 0.125 0.000 1.109 152 I CA -0.439 60.948 61.300 0.145 0.000 1.229 152 I CB 0.734 38.799 38.000 0.109 0.000 1.452 152 I HN 0.519 nan 8.210 nan 0.000 0.497 153 Q N 5.720 125.588 119.800 0.113 0.000 2.566 153 Q HA 0.646 4.997 4.340 0.019 0.000 0.221 153 Q C -0.757 175.271 176.000 0.046 0.000 1.195 153 Q CA -0.137 55.710 55.803 0.074 0.000 0.967 153 Q CB 0.602 29.374 28.738 0.057 0.000 1.337 153 Q HN 0.748 nan 8.270 nan 0.000 0.553 154 A N 1.591 124.441 122.820 0.050 0.000 2.535 154 A HA 0.752 5.084 4.320 0.019 0.000 0.296 154 A C -1.200 176.422 177.584 0.063 0.000 1.248 154 A CA -0.709 51.360 52.037 0.054 0.000 0.686 154 A CB 0.971 20.007 19.000 0.061 0.000 1.315 154 A HN 0.562 nan 8.150 nan 0.000 0.460 155 C N 0.593 119.950 119.300 0.095 0.000 2.351 155 C HA 0.569 5.040 4.460 0.019 0.000 0.326 155 C C 1.176 176.213 174.990 0.078 0.000 1.272 155 C CA -0.574 58.502 59.018 0.098 0.000 1.650 155 C CB 0.581 28.411 27.740 0.151 0.000 2.257 155 C HN 0.737 nan 8.230 nan 0.000 0.505 156 R N 1.903 122.438 120.500 0.057 0.000 2.426 156 R HA 0.342 4.693 4.340 0.019 0.000 0.263 156 R C 0.612 176.938 176.300 0.043 0.000 0.961 156 R CA 0.089 56.213 56.100 0.040 0.000 1.086 156 R CB 0.291 30.610 30.300 0.032 0.000 1.186 156 R HN 0.956 nan 8.270 nan 0.000 0.537 157 G N -0.346 108.491 108.800 0.062 0.000 2.342 157 G HA2 0.053 4.024 3.960 0.019 0.000 0.297 157 G HA3 0.053 4.024 3.960 0.019 0.000 0.297 157 G C -0.969 173.975 174.900 0.073 0.000 1.313 157 G CA -0.557 44.579 45.100 0.060 0.000 0.830 157 G HN -0.101 nan 8.290 nan 0.000 0.506 158 D N -0.386 120.050 120.400 0.060 0.000 2.468 158 D HA 0.122 4.773 4.640 0.019 0.000 0.243 158 D C 1.154 177.482 176.300 0.046 0.000 0.994 158 D CA 0.620 54.654 54.000 0.057 0.000 0.932 158 D CB 0.082 40.910 40.800 0.047 0.000 1.078 158 D HN 0.532 nan 8.370 nan 0.000 0.473 159 E N 0.297 120.520 120.200 0.037 0.000 2.485 159 E HA -0.023 4.338 4.350 0.019 0.000 0.266 159 E C -0.720 175.899 176.600 0.031 0.000 1.090 159 E CA 0.563 56.981 56.400 0.031 0.000 0.987 159 E CB 0.485 30.200 29.700 0.026 0.000 0.974 159 E HN -0.010 nan 8.360 nan 0.000 0.455 160 T N 3.263 117.833 114.554 0.026 0.000 2.823 160 T HA 0.126 4.487 4.350 0.019 0.000 0.279 160 T C -0.777 173.936 174.700 0.021 0.000 0.998 160 T CA -0.733 61.382 62.100 0.025 0.000 0.994 160 T CB 1.239 70.121 68.868 0.023 0.000 0.960 160 T HN 0.379 nan 8.240 nan 0.000 0.448 161 D N 1.309 121.721 120.400 0.020 0.000 2.317 161 D HA 0.148 4.799 4.640 0.019 0.000 0.252 161 D C 0.985 177.294 176.300 0.014 0.000 1.174 161 D CA -0.312 53.698 54.000 0.017 0.000 0.866 161 D CB 0.865 41.675 40.800 0.017 0.000 1.127 161 D HN 0.434 nan 8.370 nan 0.000 0.467 162 R N 2.550 123.057 120.500 0.013 0.000 2.100 162 R HA 0.158 4.509 4.340 0.019 0.000 0.220 162 R C 0.891 177.197 176.300 0.010 0.000 1.091 162 R CA 0.939 57.046 56.100 0.011 0.000 0.986 162 R CB -0.059 30.247 30.300 0.010 0.000 0.888 162 R HN 0.694 nan 8.270 nan 0.000 0.444 163 G N -0.085 108.721 108.800 0.010 0.000 2.710 163 G HA2 -0.187 3.784 3.960 0.019 0.000 0.668 163 G HA3 -0.187 3.784 3.960 0.019 0.000 0.668 163 G C -1.137 173.767 174.900 0.008 0.000 1.320 163 G CA -0.338 44.768 45.100 0.009 0.000 0.860 163 G HN 0.519 nan 8.290 nan 0.000 0.538 164 V N -0.289 119.629 119.914 0.007 0.000 2.777 164 V HA 0.609 4.740 4.120 0.019 0.000 0.306 164 V C -0.710 175.387 176.094 0.006 0.000 1.112 164 V CA -0.364 61.939 62.300 0.006 0.000 0.917 164 V CB 1.788 33.615 31.823 0.006 0.000 1.018 164 V HN 1.050 nan 8.190 nan 0.000 0.426 165 D N 5.103 125.506 120.400 0.005 0.000 2.662 165 D HA 0.064 4.715 4.640 0.019 0.000 0.233 165 D C 0.356 176.658 176.300 0.004 0.000 1.129 165 D CA 0.898 54.900 54.000 0.005 0.000 0.851 165 D CB 0.687 41.489 40.800 0.004 0.000 1.152 165 D HN 0.912 nan 8.370 nan 0.000 0.507 166 Q N 1.239 121.041 119.800 0.004 0.000 2.406 166 Q HA 0.236 4.587 4.340 0.019 0.000 0.242 166 Q C -0.582 175.421 176.000 0.004 0.000 1.036 166 Q CA -0.538 55.268 55.803 0.004 0.000 0.904 166 Q CB 1.057 29.797 28.738 0.004 0.000 1.244 166 Q HN 0.408 nan 8.270 nan 0.000 0.478 167 Q N 2.285 122.087 119.800 0.004 0.000 2.365 167 Q HA 0.297 4.649 4.340 0.019 0.000 0.269 167 Q C -1.380 174.621 176.000 0.003 0.000 1.061 167 Q CA -0.782 55.023 55.803 0.003 0.000 0.816 167 Q CB 1.708 30.448 28.738 0.003 0.000 1.325 167 Q HN 0.818 nan 8.270 nan 0.000 0.446 168 D N 0.000 120.402 120.400 0.003 0.000 6.856 168 D HA 0.000 4.651 4.640 0.019 0.000 0.175 168 D CA 0.000 54.002 54.000 0.003 0.000 0.868 168 D CB 0.000 40.802 40.800 0.003 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683