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 2ai0_1_O DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQSPLS LPVSLGDQAS IScRCSQSIV KSNGHTYLEW YLQKPGRSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLRI SRVEAEDLGV YYcFQGSHIP DATA SEQUENCE WTFGGGTKLE SKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.015 54.000 0.026 0.000 0.868 1 D CB 0.000 40.821 40.800 0.034 0.000 0.688 2 V N 1.370 121.313 119.914 0.048 0.000 2.415 2 V HA 0.178 4.294 4.120 -0.005 0.000 0.267 2 V C 0.211 176.333 176.094 0.047 0.000 1.042 2 V CA -0.322 62.011 62.300 0.054 0.000 1.000 2 V CB 0.305 32.175 31.823 0.077 0.000 1.015 2 V HN 0.401 nan 8.190 nan 0.000 0.478 3 L N 7.486 128.740 121.223 0.051 0.000 2.305 3 L HA 0.519 4.856 4.340 -0.005 0.000 0.281 3 L C -0.068 176.839 176.870 0.062 0.000 1.085 3 L CA 0.367 55.243 54.840 0.059 0.000 0.813 3 L CB 0.998 43.092 42.059 0.057 0.000 1.157 3 L HN 0.507 nan 8.230 nan 0.000 0.436 4 M N 4.786 124.428 119.600 0.071 0.000 2.114 4 M HA 0.355 4.831 4.480 -0.005 0.000 0.332 4 M C -0.603 175.756 176.300 0.098 0.000 1.014 4 M CA -0.246 55.096 55.300 0.070 0.000 0.956 4 M CB 1.137 33.763 32.600 0.043 0.000 1.551 4 M HN 0.551 nan 8.290 nan 0.000 0.427 5 T N 3.371 117.985 114.554 0.101 0.000 2.779 5 T HA 0.449 4.796 4.350 -0.005 0.000 0.280 5 T C -0.079 174.698 174.700 0.128 0.000 0.987 5 T CA -0.592 61.572 62.100 0.106 0.000 0.966 5 T CB 1.596 70.516 68.868 0.088 0.000 0.933 5 T HN 0.502 nan 8.240 nan 0.000 0.442 6 Q N 1.708 121.590 119.800 0.137 0.000 2.293 6 Q HA 0.619 4.956 4.340 -0.005 0.000 0.261 6 Q C -0.741 175.336 176.000 0.128 0.000 0.960 6 Q CA -0.632 55.270 55.803 0.166 0.000 0.882 6 Q CB 1.710 30.565 28.738 0.194 0.000 1.275 6 Q HN 0.545 nan 8.270 nan 0.000 0.445 7 S N 3.297 119.074 115.700 0.128 0.000 2.532 7 S HA 0.584 5.051 4.470 -0.005 0.000 0.299 7 S C -2.404 172.241 174.600 0.075 0.000 1.105 7 S CA -1.098 57.154 58.200 0.086 0.000 1.018 7 S CB 1.699 64.941 63.200 0.070 0.000 1.021 7 S HN 0.460 nan 8.310 nan 0.000 0.483 8 P HA 0.392 nan 4.420 nan 0.000 0.297 8 P C 0.590 177.919 177.300 0.048 0.000 1.307 8 P CA -0.635 62.489 63.100 0.040 0.000 0.773 8 P CB 0.767 32.480 31.700 0.022 0.000 1.265 9 L N -0.809 120.435 121.223 0.036 0.000 2.162 9 L HA 0.154 4.491 4.340 -0.005 0.000 0.205 9 L C 0.636 177.525 176.870 0.031 0.000 1.086 9 L CA 1.741 56.602 54.840 0.034 0.000 0.778 9 L CB -0.267 41.805 42.059 0.022 0.000 0.928 9 L HN 0.270 nan 8.230 nan 0.000 0.446 10 S N -0.407 115.308 115.700 0.025 0.000 2.547 10 S HA 0.574 5.040 4.470 -0.005 0.000 0.281 10 S C -1.385 173.233 174.600 0.030 0.000 1.118 10 S CA -0.439 57.779 58.200 0.031 0.000 0.947 10 S CB 2.284 65.492 63.200 0.014 0.000 1.053 10 S HN -0.019 nan 8.310 nan 0.000 0.482 11 L N 5.027 126.274 121.223 0.040 0.000 2.388 11 L HA 0.607 4.944 4.340 -0.005 0.000 0.267 11 L C -2.939 173.957 176.870 0.045 0.000 0.995 11 L CA -2.091 52.764 54.840 0.025 0.000 0.864 11 L CB 1.066 43.121 42.059 -0.007 0.000 1.216 11 L HN 0.282 nan 8.230 nan 0.000 0.430 12 P HA 0.493 nan 4.420 nan 0.000 0.286 12 P C -1.382 175.950 177.300 0.053 0.000 1.269 12 P CA -0.326 62.823 63.100 0.081 0.000 0.787 12 P CB 1.494 33.253 31.700 0.099 0.000 0.920 13 V N -0.178 119.766 119.914 0.051 0.000 3.012 13 V HA 0.527 4.644 4.120 -0.005 0.000 0.307 13 V C -0.156 175.951 176.094 0.021 0.000 1.166 13 V CA -0.891 61.422 62.300 0.021 0.000 0.974 13 V CB 1.790 33.606 31.823 -0.012 0.000 1.040 13 V HN 0.310 nan 8.190 nan 0.000 0.428 14 S N 3.511 119.215 115.700 0.008 0.000 2.549 14 S HA 0.503 4.969 4.470 -0.005 0.000 0.279 14 S C 0.175 174.766 174.600 -0.016 0.000 1.321 14 S CA -0.476 57.721 58.200 -0.005 0.000 1.054 14 S CB 0.341 63.536 63.200 -0.008 0.000 0.899 14 S HN 0.634 nan 8.310 nan 0.000 0.497 15 L N 2.664 123.876 121.223 -0.019 0.000 2.525 15 L HA 0.185 4.522 4.340 -0.005 0.000 0.278 15 L C 1.632 178.485 176.870 -0.029 0.000 1.218 15 L CA 0.594 55.420 54.840 -0.023 0.000 0.878 15 L CB -0.434 41.612 42.059 -0.022 0.000 1.127 15 L HN 1.059 nan 8.230 nan 0.000 0.492 16 G N 1.592 110.370 108.800 -0.038 0.000 2.241 16 G HA2 -0.219 3.737 3.960 -0.005 0.000 0.244 16 G HA3 -0.219 3.737 3.960 -0.005 0.000 0.244 16 G C 0.145 175.016 174.900 -0.048 0.000 0.998 16 G CA -0.107 44.968 45.100 -0.041 0.000 0.621 16 G HN 0.605 nan 8.290 nan 0.000 0.519 17 D N 0.390 120.761 120.400 -0.047 0.000 2.388 17 D HA 0.474 5.110 4.640 -0.005 0.000 0.254 17 D C 0.595 176.851 176.300 -0.073 0.000 1.111 17 D CA -0.152 53.818 54.000 -0.051 0.000 0.993 17 D CB 0.767 41.545 40.800 -0.037 0.000 1.118 17 D HN 0.455 nan 8.370 nan 0.000 0.502 18 Q N 0.068 119.823 119.800 -0.075 0.000 2.259 18 Q HA 0.550 4.887 4.340 -0.005 0.000 0.246 18 Q C -1.615 174.322 176.000 -0.104 0.000 0.920 18 Q CA -0.645 55.098 55.803 -0.100 0.000 0.895 18 Q CB 1.239 29.925 28.738 -0.087 0.000 1.220 18 Q HN 0.429 nan 8.270 nan 0.000 0.439 19 A N 2.443 125.177 122.820 -0.144 0.000 2.454 19 A HA 0.733 5.050 4.320 -0.005 0.000 0.302 19 A C -1.294 176.178 177.584 -0.187 0.000 1.079 19 A CA -0.596 51.349 52.037 -0.152 0.000 0.731 19 A CB 2.366 21.265 19.000 -0.169 0.000 1.299 19 A HN 0.643 nan 8.150 nan 0.000 0.413 20 S N 0.459 116.059 115.700 -0.166 0.000 2.619 20 S HA 0.619 5.086 4.470 -0.005 0.000 0.280 20 S C -1.046 173.458 174.600 -0.160 0.000 1.150 20 S CA -0.239 57.857 58.200 -0.173 0.000 0.978 20 S CB 0.832 63.965 63.200 -0.111 0.000 1.041 20 S HN 0.535 nan 8.310 nan 0.000 0.485 21 I N 2.933 123.366 120.570 -0.228 0.000 2.465 21 I HA 0.466 4.633 4.170 -0.005 0.000 0.291 21 I C 0.027 176.129 176.117 -0.024 0.000 1.014 21 I CA -0.445 60.763 61.300 -0.154 0.000 1.093 21 I CB 2.163 39.998 38.000 -0.275 0.000 1.267 21 I HN 0.615 nan 8.210 nan 0.000 0.431 22 S N 4.030 119.819 115.700 0.149 0.000 2.578 22 S HA 0.649 5.115 4.470 -0.005 0.000 0.301 22 S C -0.826 174.020 174.600 0.410 0.000 1.091 22 S CA -0.788 57.581 58.200 0.281 0.000 1.032 22 S CB 2.094 65.391 63.200 0.162 0.000 1.064 22 S HN 0.721 nan 8.310 nan 0.000 0.508 23 c N 2.400 121.264 118.600 0.441 0.000 2.432 23 c HA 0.712 5.278 4.570 -0.005 0.000 0.334 23 c C -0.362 173.892 174.090 0.274 0.000 1.155 23 c CA -0.428 56.089 56.329 0.314 0.000 1.335 23 c CB 0.150 42.754 42.510 0.156 0.000 1.964 23 c HN 1.087 nan 8.230 nan 0.000 0.444 24 R N 4.814 125.426 120.500 0.187 0.000 2.445 24 R HA 0.757 5.093 4.340 -0.005 0.000 0.308 24 R C -0.882 175.498 176.300 0.134 0.000 0.961 24 R CA -0.195 55.997 56.100 0.154 0.000 0.862 24 R CB 0.842 31.203 30.300 0.101 0.000 1.144 24 R HN 0.860 nan 8.270 nan 0.000 0.447 25 C N 2.354 121.742 119.300 0.147 0.000 2.358 25 C HA 0.238 4.694 4.460 -0.005 0.000 0.342 25 C C 1.874 176.917 174.990 0.089 0.000 1.234 25 C CA -0.591 58.498 59.018 0.119 0.000 1.969 25 C CB 1.507 29.342 27.740 0.159 0.000 2.346 25 C HN 1.014 nan 8.230 nan 0.000 0.525 26 S N 0.904 116.647 115.700 0.072 0.000 2.555 26 S HA -0.026 4.441 4.470 -0.005 0.000 0.230 26 S C 0.283 174.914 174.600 0.051 0.000 0.978 26 S CA 0.411 58.644 58.200 0.055 0.000 0.934 26 S CB -0.358 62.870 63.200 0.046 0.000 0.766 26 S HN 0.944 nan 8.310 nan 0.000 0.533 27 Q N -0.504 119.337 119.800 0.068 0.000 2.633 27 Q HA 0.522 4.859 4.340 -0.005 0.000 0.289 27 Q C -0.920 175.148 176.000 0.113 0.000 0.940 27 Q CA -0.883 54.959 55.803 0.067 0.000 0.785 27 Q CB 0.759 29.518 28.738 0.036 0.000 1.467 27 Q HN 0.011 nan 8.270 nan 0.000 0.401 28 S N 0.426 116.195 115.700 0.115 0.000 2.558 28 S HA 0.117 4.584 4.470 -0.005 0.000 0.291 28 S C 0.636 175.395 174.600 0.266 0.000 1.306 28 S CA 0.091 58.390 58.200 0.165 0.000 1.056 28 S CB -0.135 63.148 63.200 0.138 0.000 0.836 28 S HN 0.620 nan 8.310 nan 0.000 0.504 29 I N 2.182 122.886 120.570 0.223 0.000 3.707 29 I HA 0.441 4.608 4.170 -0.005 0.000 0.330 29 I C -0.632 175.499 176.117 0.023 0.000 1.572 29 I CA -0.712 60.643 61.300 0.092 0.000 1.104 29 I CB 0.674 38.656 38.000 -0.030 0.000 1.240 29 I HN 0.210 nan 8.210 nan 0.000 0.475 30 V N 2.665 122.650 119.914 0.119 0.000 2.415 30 V HA 0.116 4.233 4.120 -0.005 0.000 0.267 30 V C 0.747 176.903 176.094 0.104 0.000 1.042 30 V CA 0.003 62.352 62.300 0.082 0.000 1.000 30 V CB 0.523 32.397 31.823 0.085 0.000 1.015 30 V HN 0.434 nan 8.190 nan 0.000 0.478 31 K N 3.281 123.718 120.400 0.061 0.000 2.138 31 K HA 0.140 4.457 4.320 -0.005 0.000 0.251 31 K C 1.563 178.270 176.600 0.178 0.000 1.015 31 K CA 0.287 56.644 56.287 0.116 0.000 0.917 31 K CB 0.824 33.422 32.500 0.164 0.000 1.021 31 K HN 0.756 nan 8.250 nan 0.000 0.485 32 S N 1.193 117.008 115.700 0.191 0.000 2.402 32 S HA -0.253 4.214 4.470 -0.005 0.000 0.233 32 S C 1.299 175.983 174.600 0.140 0.000 1.030 32 S CA 1.803 60.092 58.200 0.149 0.000 1.003 32 S CB -0.860 62.417 63.200 0.130 0.000 0.813 32 S HN 0.858 nan 8.310 nan 0.000 0.477 33 N N 0.678 119.488 118.700 0.184 0.000 2.521 33 N HA 0.241 4.978 4.740 -0.005 0.000 0.188 33 N C 1.262 176.929 175.510 0.262 0.000 1.146 33 N CA 0.360 53.546 53.050 0.228 0.000 0.893 33 N CB -0.201 38.441 38.487 0.258 0.000 0.975 33 N HN 0.586 nan 8.380 nan 0.000 0.451 34 G N 0.158 109.054 108.800 0.160 0.000 2.175 34 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.244 34 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.244 34 G C -0.386 174.440 174.900 -0.123 0.000 0.982 34 G CA -0.125 44.980 45.100 0.007 0.000 0.641 34 G HN 0.596 nan 8.290 nan 0.000 0.527 35 H N 0.246 119.281 119.070 -0.058 0.000 2.479 35 H HA 0.548 5.101 4.556 -0.005 0.000 0.335 35 H C -0.539 174.575 175.328 -0.356 0.000 1.142 35 H CA 0.199 56.086 56.048 -0.268 0.000 1.234 35 H CB 1.685 31.162 29.762 -0.476 0.000 1.503 35 H HN 0.099 nan 8.280 nan 0.000 0.510 36 T N 3.300 117.665 114.554 -0.315 0.000 2.821 36 T HA 0.145 4.492 4.350 -0.005 0.000 0.307 36 T C -0.178 174.286 174.700 -0.394 0.000 1.034 36 T CA -0.582 61.377 62.100 -0.234 0.000 0.953 36 T CB -0.304 68.543 68.868 -0.036 0.000 0.968 36 T HN 0.402 nan 8.240 nan 0.000 0.462 37 Y N 2.976 123.172 120.300 -0.174 0.000 2.826 37 Y HA 0.383 4.930 4.550 -0.004 0.000 0.371 37 Y C 0.292 175.997 175.900 -0.325 0.000 1.252 37 Y CA -0.819 57.154 58.100 -0.212 0.000 1.813 37 Y CB -0.177 38.132 38.460 -0.252 0.000 1.913 37 Y HN 0.485 nan 8.280 nan 0.000 0.447 38 L N 1.957 122.991 121.223 -0.315 0.000 2.265 38 L HA 0.414 4.751 4.340 -0.005 0.000 0.288 38 L C -0.630 176.046 176.870 -0.323 0.000 1.058 38 L CA -0.207 54.332 54.840 -0.502 0.000 0.809 38 L CB 0.602 42.047 42.059 -1.023 0.000 1.179 38 L HN 0.241 nan 8.230 nan 0.000 0.429 39 E N 3.464 123.501 120.200 -0.272 0.000 2.221 39 E HA 0.461 4.808 4.350 -0.005 0.000 0.268 39 E C -1.795 174.588 176.600 -0.363 0.000 0.933 39 E CA -0.004 56.269 56.400 -0.213 0.000 0.809 39 E CB 1.257 30.872 29.700 -0.142 0.000 1.190 39 E HN 0.407 nan 8.360 nan 0.000 0.406 40 W N 1.957 123.145 121.300 -0.186 0.000 2.471 40 W HA 0.442 5.099 4.660 -0.004 0.000 0.318 40 W C -0.896 175.474 176.519 -0.248 0.000 1.034 40 W CA -0.513 56.804 57.345 -0.047 0.000 1.224 40 W CB 0.884 30.391 29.460 0.077 0.000 1.335 40 W HN 0.448 nan 8.180 nan 0.000 0.452 41 Y N 3.399 123.933 120.300 0.390 0.000 2.446 41 Y HA 0.604 5.152 4.550 -0.003 0.000 0.338 41 Y C -0.284 175.743 175.900 0.211 0.000 1.055 41 Y CA -1.339 56.898 58.100 0.228 0.000 1.101 41 Y CB 1.612 40.184 38.460 0.186 0.000 1.221 41 Y HN 0.173 nan 8.280 nan 0.000 0.460 42 L N 3.480 124.794 121.223 0.151 0.000 2.333 42 L HA 0.512 4.849 4.340 -0.005 0.000 0.280 42 L C -1.003 175.865 176.870 -0.003 0.000 1.004 42 L CA -0.565 54.192 54.840 -0.139 0.000 0.820 42 L CB 1.743 43.543 42.059 -0.432 0.000 1.247 42 L HN 0.724 nan 8.230 nan 0.000 0.416 43 Q N 4.119 123.940 119.800 0.036 0.000 2.316 43 Q HA 0.440 4.777 4.340 -0.005 0.000 0.264 43 Q C -1.033 174.978 176.000 0.019 0.000 0.987 43 Q CA -0.909 54.932 55.803 0.064 0.000 0.852 43 Q CB 1.407 30.246 28.738 0.169 0.000 1.287 43 Q HN 0.536 nan 8.270 nan 0.000 0.448 44 K N 3.656 124.062 120.400 0.010 0.000 2.090 44 K HA 0.268 4.584 4.320 -0.005 0.000 0.250 44 K C -1.781 174.833 176.600 0.023 0.000 1.004 44 K CA -1.772 54.522 56.287 0.011 0.000 0.919 44 K CB 0.317 32.821 32.500 0.007 0.000 1.045 44 K HN 0.477 nan 8.250 nan 0.000 0.471 45 P HA -0.260 nan 4.420 nan 0.000 0.217 45 P C 0.651 177.967 177.300 0.027 0.000 0.937 45 P CA 1.972 65.088 63.100 0.027 0.000 1.028 45 P CB 0.010 31.719 31.700 0.015 0.000 0.735 46 G N -1.685 107.125 108.800 0.016 0.000 4.547 46 G HA2 0.351 4.308 3.960 -0.005 0.000 0.301 46 G HA3 0.351 4.308 3.960 -0.005 0.000 0.301 46 G C 0.208 175.109 174.900 0.001 0.000 1.240 46 G CA -0.226 44.881 45.100 0.011 0.000 0.970 46 G HN 0.151 nan 8.290 nan 0.000 0.574 47 R N -0.369 120.132 120.500 0.001 0.000 3.084 47 R HA 0.699 5.036 4.340 -0.005 0.000 0.234 47 R C -0.040 176.249 176.300 -0.018 0.000 1.433 47 R CA -0.623 55.473 56.100 -0.007 0.000 1.053 47 R CB 1.084 31.383 30.300 -0.002 0.000 1.449 47 R HN 0.249 nan 8.270 nan 0.000 0.505 48 S N 0.528 116.213 115.700 -0.025 0.000 2.617 48 S HA 0.507 4.974 4.470 -0.005 0.000 0.283 48 S C -2.524 172.055 174.600 -0.035 0.000 1.189 48 S CA -1.498 56.673 58.200 -0.048 0.000 1.036 48 S CB 1.455 64.621 63.200 -0.058 0.000 1.014 48 S HN 0.218 nan 8.310 nan 0.000 0.522 49 P HA 0.283 nan 4.420 nan 0.000 0.267 49 P C -0.969 176.358 177.300 0.045 0.000 1.200 49 P CA -0.220 62.876 63.100 -0.007 0.000 0.772 49 P CB 0.251 31.869 31.700 -0.137 0.000 0.855 50 K N 1.745 122.218 120.400 0.122 0.000 2.324 50 K HA 0.478 4.795 4.320 -0.005 0.000 0.253 50 K C -0.840 175.837 176.600 0.128 0.000 0.932 50 K CA -1.027 55.319 56.287 0.099 0.000 0.799 50 K CB 1.477 34.003 32.500 0.043 0.000 1.154 50 K HN 0.223 nan 8.250 nan 0.000 0.425 51 L N 3.927 125.121 121.223 -0.047 0.000 2.410 51 L HA 0.122 4.459 4.340 -0.005 0.000 0.273 51 L C -0.084 176.662 176.870 -0.206 0.000 1.144 51 L CA 0.625 55.237 54.840 -0.380 0.000 0.863 51 L CB 0.088 41.685 42.059 -0.768 0.000 1.140 51 L HN 0.774 nan 8.230 nan 0.000 0.463 52 L N 4.947 126.069 121.223 -0.167 0.000 2.435 52 L HA 0.311 4.648 4.340 -0.005 0.000 0.195 52 L C -0.052 176.850 176.870 0.054 0.000 1.072 52 L CA -0.035 54.759 54.840 -0.077 0.000 0.833 52 L CB 0.159 42.119 42.059 -0.165 0.000 1.081 52 L HN 0.417 nan 8.230 nan 0.000 0.485 53 I N 0.078 120.699 120.570 0.085 0.000 2.498 53 I HA 0.283 4.450 4.170 -0.005 0.000 0.290 53 I C -1.047 175.144 176.117 0.123 0.000 1.032 53 I CA -0.593 60.793 61.300 0.143 0.000 1.073 53 I CB 1.663 39.819 38.000 0.259 0.000 1.251 53 I HN 0.053 nan 8.210 nan 0.000 0.426 54 Y N 2.549 122.859 120.300 0.017 0.000 2.536 54 Y HA 0.581 5.128 4.550 -0.005 0.000 0.347 54 Y C 0.207 176.105 175.900 -0.003 0.000 1.000 54 Y CA -1.593 56.490 58.100 -0.029 0.000 1.051 54 Y CB 1.132 39.574 38.460 -0.031 0.000 1.259 54 Y HN 0.549 nan 8.280 nan 0.000 0.468 55 K N 2.401 122.835 120.400 0.057 0.000 3.278 55 K HA -0.223 4.094 4.320 -0.005 0.000 0.270 55 K C 0.142 176.681 176.600 -0.101 0.000 0.955 55 K CA 0.943 57.185 56.287 -0.075 0.000 0.723 55 K CB -1.509 30.964 32.500 -0.045 0.000 1.382 55 K HN 0.870 nan 8.250 nan 0.000 0.461 56 V N -3.738 116.137 119.914 -0.065 0.000 0.466 56 V HA -0.428 3.689 4.120 -0.005 0.000 0.092 56 V C 1.069 177.235 176.094 0.119 0.000 2.464 56 V CA 2.396 64.734 62.300 0.063 0.000 3.676 56 V CB -1.392 30.519 31.823 0.147 0.000 0.954 56 V HN 0.904 nan 8.190 nan 0.000 1.001 57 S N -1.114 114.587 115.700 0.001 0.000 2.820 57 S HA 0.320 4.787 4.470 -0.005 0.000 0.265 57 S C -0.162 174.374 174.600 -0.105 0.000 1.043 57 S CA 0.321 58.517 58.200 -0.007 0.000 1.245 57 S CB 0.076 63.280 63.200 0.007 0.000 1.187 57 S HN 0.758 nan 8.310 nan 0.000 0.673 58 N N 2.152 120.679 118.700 -0.287 0.000 2.434 58 N HA 0.397 5.134 4.740 -0.005 0.000 0.272 58 N C -0.642 174.660 175.510 -0.347 0.000 1.040 58 N CA -0.524 52.248 53.050 -0.463 0.000 0.956 58 N CB 0.746 38.640 38.487 -0.988 0.000 1.108 58 N HN 0.194 nan 8.380 nan 0.000 0.481 59 R N 1.659 122.103 120.500 -0.093 0.000 2.401 59 R HA 0.126 4.462 4.340 -0.005 0.000 0.299 59 R C -0.223 176.227 176.300 0.250 0.000 1.064 59 R CA -0.362 55.782 56.100 0.074 0.000 1.000 59 R CB 0.316 30.661 30.300 0.074 0.000 0.973 59 R HN 0.462 nan 8.270 nan 0.000 0.438 60 F N 1.835 121.896 119.950 0.185 0.000 2.490 60 F HA -0.034 4.491 4.527 -0.004 0.000 0.336 60 F C 0.862 176.729 175.800 0.112 0.000 1.178 60 F CA -0.036 58.101 58.000 0.229 0.000 1.301 60 F CB 0.836 39.906 39.000 0.116 0.000 1.175 60 F HN 0.406 nan 8.300 nan 0.000 0.593 61 S N 3.061 118.311 115.700 -0.751 0.000 2.885 61 S HA 0.302 4.769 4.470 -0.005 0.000 0.334 61 S C 0.997 175.363 174.600 -0.391 0.000 1.224 61 S CA 0.945 58.791 58.200 -0.590 0.000 1.080 61 S CB -0.969 61.783 63.200 -0.747 0.000 0.801 61 S HN 1.740 nan 8.310 nan 0.000 0.510 62 G N 2.985 111.690 108.800 -0.158 0.000 2.195 62 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.246 62 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.246 62 G C 0.106 175.007 174.900 0.001 0.000 0.984 62 G CA -0.037 45.024 45.100 -0.066 0.000 0.633 62 G HN 1.093 nan 8.290 nan 0.000 0.525 63 V N 2.862 122.788 119.914 0.020 0.000 2.470 63 V HA 0.369 4.486 4.120 -0.005 0.000 0.276 63 V C -1.092 175.070 176.094 0.115 0.000 1.040 63 V CA -1.068 61.255 62.300 0.038 0.000 1.008 63 V CB 0.962 32.793 31.823 0.014 0.000 0.990 63 V HN 0.175 nan 8.190 nan 0.000 0.477 64 P HA 0.039 nan 4.420 nan 0.000 0.267 64 P C 0.261 177.704 177.300 0.239 0.000 1.201 64 P CA -0.121 63.117 63.100 0.231 0.000 0.775 64 P CB 0.423 32.305 31.700 0.303 0.000 0.854 65 D N 2.015 122.492 120.400 0.128 0.000 2.371 65 D HA -0.142 4.495 4.640 -0.005 0.000 0.221 65 D C 1.311 177.646 176.300 0.058 0.000 0.986 65 D CA 0.674 54.727 54.000 0.089 0.000 0.899 65 D CB -0.544 40.284 40.800 0.046 0.000 0.902 65 D HN 0.475 nan 8.370 nan 0.000 0.530 66 R N -0.231 120.288 120.500 0.030 0.000 2.235 66 R HA 0.032 4.369 4.340 -0.005 0.000 0.213 66 R C -0.013 176.161 176.300 -0.209 0.000 1.059 66 R CA 0.142 56.176 56.100 -0.109 0.000 0.997 66 R CB -0.620 29.570 30.300 -0.182 0.000 0.884 66 R HN 0.029 nan 8.270 nan 0.000 0.462 67 F N 2.403 122.345 119.950 -0.014 0.000 2.424 67 F HA 0.242 4.766 4.527 -0.005 0.000 0.356 67 F C 0.446 176.222 175.800 -0.040 0.000 1.110 67 F CA -0.253 57.728 58.000 -0.031 0.000 1.161 67 F CB 1.434 40.443 39.000 0.014 0.000 1.115 67 F HN 0.080 nan 8.300 nan 0.000 0.507 68 S N 1.894 117.638 115.700 0.074 0.000 2.549 68 S HA 0.919 5.386 4.470 -0.005 0.000 0.280 68 S C -0.642 173.954 174.600 -0.007 0.000 1.109 68 S CA -0.803 57.417 58.200 0.033 0.000 0.905 68 S CB 1.836 65.036 63.200 -0.000 0.000 1.081 68 S HN 0.886 nan 8.310 nan 0.000 0.477 69 G N 0.638 109.459 108.800 0.035 0.000 2.542 69 G HA2 0.725 4.681 3.960 -0.005 0.000 0.311 69 G HA3 0.725 4.681 3.960 -0.005 0.000 0.311 69 G C -0.681 174.294 174.900 0.125 0.000 1.298 69 G CA -0.508 44.644 45.100 0.087 0.000 0.973 69 G HN 1.512 nan 8.290 nan 0.000 0.487 70 S N -0.375 115.431 115.700 0.176 0.000 2.671 70 S HA 0.977 5.443 4.470 -0.005 0.000 0.277 70 S C -0.004 174.719 174.600 0.205 0.000 1.165 70 S CA -0.053 58.233 58.200 0.144 0.000 0.822 70 S CB 1.773 65.007 63.200 0.057 0.000 1.150 70 S HN 2.595 nan 8.310 nan 0.000 0.479 71 G N -0.073 108.770 108.800 0.072 0.000 2.371 71 G HA2 0.466 4.423 3.960 -0.005 0.000 0.663 71 G HA3 0.466 4.423 3.960 -0.005 0.000 0.663 71 G C -0.665 174.081 174.900 -0.256 0.000 1.311 71 G CA -0.010 44.996 45.100 -0.157 0.000 0.985 71 G HN 2.331 nan 8.290 nan 0.000 0.566 72 S N -1.568 113.767 115.700 -0.609 0.000 2.587 72 S HA 0.910 5.377 4.470 -0.005 0.000 0.269 72 S C 1.143 175.473 174.600 -0.449 0.000 1.154 72 S CA 0.677 58.658 58.200 -0.365 0.000 0.824 72 S CB 1.254 64.376 63.200 -0.130 0.000 1.118 72 S HN 3.010 nan 8.310 nan 0.000 0.462 73 G N 1.674 110.399 108.800 -0.125 0.000 3.581 73 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.336 73 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.336 73 G C 0.933 175.849 174.900 0.026 0.000 1.259 73 G CA 1.904 46.985 45.100 -0.033 0.000 1.001 73 G HN 2.324 nan 8.290 nan 0.000 0.662 74 T N -2.522 111.974 114.554 -0.096 0.000 3.058 74 T HA 0.475 4.822 4.350 -0.005 0.000 0.278 74 T C -0.038 174.631 174.700 -0.052 0.000 0.974 74 T CA 1.162 63.282 62.100 0.034 0.000 0.893 74 T CB 0.876 69.772 68.868 0.045 0.000 1.138 74 T HN 0.619 nan 8.240 nan 0.000 0.529 75 D N 0.302 120.477 120.400 -0.375 0.000 2.593 75 D HA 0.597 5.234 4.640 -0.005 0.000 0.251 75 D C -1.584 174.374 176.300 -0.570 0.000 1.140 75 D CA -0.591 53.246 54.000 -0.271 0.000 0.855 75 D CB 1.024 41.742 40.800 -0.138 0.000 1.267 75 D HN 0.192 nan 8.370 nan 0.000 0.532 76 F N 1.250 121.276 119.950 0.126 0.000 2.556 76 F HA 0.504 5.028 4.527 -0.005 0.000 0.314 76 F C 0.181 176.179 175.800 0.330 0.000 1.106 76 F CA -0.696 57.430 58.000 0.209 0.000 0.911 76 F CB 2.662 41.786 39.000 0.207 0.000 1.190 76 F HN 0.008 nan 8.300 nan 0.000 0.448 77 T N 3.723 118.535 114.554 0.430 0.000 2.861 77 T HA 0.545 4.892 4.350 -0.005 0.000 0.287 77 T C -1.447 173.257 174.700 0.007 0.000 1.003 77 T CA -0.508 61.718 62.100 0.211 0.000 0.977 77 T CB 1.756 70.662 68.868 0.064 0.000 0.996 77 T HN 0.410 nan 8.240 nan 0.000 0.448 78 L N 3.213 124.150 121.223 -0.477 0.000 2.282 78 L HA 0.688 5.024 4.340 -0.005 0.000 0.288 78 L C -0.192 176.407 176.870 -0.452 0.000 1.033 78 L CA -0.402 53.959 54.840 -0.800 0.000 0.807 78 L CB 0.923 41.941 42.059 -1.737 0.000 1.209 78 L HN 0.541 nan 8.230 nan 0.000 0.423 79 R N 4.944 125.268 120.500 -0.293 0.000 2.437 79 R HA 0.685 5.021 4.340 -0.005 0.000 0.310 79 R C -1.362 174.788 176.300 -0.251 0.000 0.955 79 R CA -0.484 55.481 56.100 -0.225 0.000 0.851 79 R CB 1.142 31.357 30.300 -0.141 0.000 1.161 79 R HN 0.728 nan 8.270 nan 0.000 0.446 80 I N 3.669 124.057 120.570 -0.303 0.000 2.437 80 I HA 0.114 4.280 4.170 -0.005 0.000 0.279 80 I C 1.265 177.215 176.117 -0.278 0.000 1.028 80 I CA -0.350 60.708 61.300 -0.403 0.000 1.142 80 I CB 1.979 39.659 38.000 -0.534 0.000 1.266 80 I HN 0.753 nan 8.210 nan 0.000 0.461 81 S N 5.322 120.882 115.700 -0.234 0.000 2.370 81 S HA -0.032 4.435 4.470 -0.005 0.000 0.226 81 S C 1.027 175.544 174.600 -0.138 0.000 1.033 81 S CA 0.829 58.937 58.200 -0.155 0.000 1.011 81 S CB -0.015 63.112 63.200 -0.121 0.000 0.852 81 S HN 0.666 nan 8.310 nan 0.000 0.457 82 R N 0.598 121.000 120.500 -0.163 0.000 2.575 82 R HA 0.499 4.835 4.340 -0.005 0.000 0.292 82 R C -1.791 174.425 176.300 -0.141 0.000 1.246 82 R CA -0.337 55.690 56.100 -0.122 0.000 0.973 82 R CB 2.066 32.312 30.300 -0.090 0.000 1.187 82 R HN 0.109 nan 8.270 nan 0.000 0.478 83 V N 3.245 123.086 119.914 -0.121 0.000 2.555 83 V HA 0.104 4.221 4.120 -0.005 0.000 0.286 83 V C 0.490 176.551 176.094 -0.055 0.000 1.044 83 V CA 0.271 62.507 62.300 -0.107 0.000 1.026 83 V CB 1.147 32.921 31.823 -0.082 0.000 0.981 83 V HN 0.660 nan 8.190 nan 0.000 0.480 84 E N 2.589 122.773 120.200 -0.028 0.000 2.264 84 E HA 0.600 4.946 4.350 -0.005 0.000 0.260 84 E C 0.909 177.529 176.600 0.033 0.000 0.961 84 E CA -0.360 56.044 56.400 0.006 0.000 0.834 84 E CB 1.739 31.452 29.700 0.020 0.000 1.230 84 E HN 0.602 nan 8.360 nan 0.000 0.412 85 A N 1.238 124.074 122.820 0.027 0.000 1.902 85 A HA -0.238 4.078 4.320 -0.005 0.000 0.217 85 A C 1.877 179.492 177.584 0.052 0.000 1.181 85 A CA 2.043 54.097 52.037 0.028 0.000 0.623 85 A CB -0.756 18.250 19.000 0.010 0.000 0.818 85 A HN 0.790 nan 8.150 nan 0.000 0.443 86 E N -0.463 119.774 120.200 0.062 0.000 2.463 86 E HA -0.195 4.152 4.350 -0.005 0.000 0.201 86 E C 0.255 176.936 176.600 0.135 0.000 1.045 86 E CA 1.207 57.656 56.400 0.082 0.000 0.872 86 E CB -0.286 29.461 29.700 0.080 0.000 0.797 86 E HN 0.502 nan 8.360 nan 0.000 0.538 87 D N 0.848 121.352 120.400 0.172 0.000 2.333 87 D HA 0.099 4.736 4.640 -0.005 0.000 0.208 87 D C 0.618 177.092 176.300 0.289 0.000 0.984 87 D CA 0.227 54.407 54.000 0.298 0.000 0.873 87 D CB 0.124 41.088 40.800 0.272 0.000 0.935 87 D HN 0.234 nan 8.370 nan 0.000 0.521 88 L N 0.293 121.622 121.223 0.176 0.000 2.426 88 L HA 0.452 4.789 4.340 -0.005 0.000 0.271 88 L C 1.284 178.217 176.870 0.105 0.000 1.169 88 L CA 0.149 55.086 54.840 0.162 0.000 0.836 88 L CB 0.827 42.943 42.059 0.095 0.000 1.112 88 L HN 0.094 nan 8.230 nan 0.000 0.465 89 G N 1.691 110.560 108.800 0.115 0.000 2.332 89 G HA2 0.170 4.126 3.960 -0.005 0.000 0.265 89 G HA3 0.170 4.126 3.960 -0.005 0.000 0.265 89 G C -1.742 173.187 174.900 0.047 0.000 1.329 89 G CA -0.791 44.331 45.100 0.036 0.000 0.949 89 G HN 0.354 nan 8.290 nan 0.000 0.476 90 V N 0.833 120.726 119.914 -0.035 0.000 2.417 90 V HA 0.591 4.708 4.120 -0.005 0.000 0.291 90 V C -1.024 174.987 176.094 -0.138 0.000 1.024 90 V CA -0.622 61.651 62.300 -0.046 0.000 0.861 90 V CB 1.031 32.805 31.823 -0.082 0.000 0.985 90 V HN 0.561 nan 8.190 nan 0.000 0.436 91 Y N 4.121 124.412 120.300 -0.014 0.000 2.326 91 Y HA 0.598 5.145 4.550 -0.005 0.000 0.337 91 Y C -0.370 175.591 175.900 0.101 0.000 1.023 91 Y CA -0.452 57.748 58.100 0.167 0.000 1.143 91 Y CB 1.192 39.782 38.460 0.216 0.000 1.183 91 Y HN 0.538 nan 8.280 nan 0.000 0.485 92 Y N 1.985 122.604 120.300 0.532 0.000 2.364 92 Y HA 0.463 5.010 4.550 -0.004 0.000 0.340 92 Y C 0.234 176.367 175.900 0.390 0.000 0.975 92 Y CA -1.406 56.973 58.100 0.465 0.000 1.089 92 Y CB 1.112 39.836 38.460 0.439 0.000 1.192 92 Y HN 0.723 nan 8.280 nan 0.000 0.454 93 c N 1.792 120.493 118.600 0.168 0.000 2.520 93 c HA 0.797 5.364 4.570 -0.005 0.000 0.376 93 c C -0.563 173.537 174.090 0.016 0.000 1.268 93 c CA -1.053 55.026 56.329 -0.417 0.000 2.414 93 c CB 0.120 42.016 42.510 -1.023 0.000 2.521 93 c HN 0.809 nan 8.230 nan 0.000 0.618 94 F N 2.153 121.895 119.950 -0.346 0.000 2.615 94 F HA 0.552 5.075 4.527 -0.007 0.000 0.312 94 F C -1.138 174.407 175.800 -0.424 0.000 1.119 94 F CA -0.455 57.290 58.000 -0.425 0.000 0.979 94 F CB 1.582 40.307 39.000 -0.458 0.000 1.266 94 F HN 0.850 nan 8.300 nan 0.000 0.444 95 Q N 3.761 122.823 119.800 -1.230 0.000 2.333 95 Q HA 0.656 4.993 4.340 -0.005 0.000 0.268 95 Q C -0.540 174.643 176.000 -1.362 0.000 1.007 95 Q CA -0.641 54.575 55.803 -0.979 0.000 0.810 95 Q CB 1.794 30.209 28.738 -0.537 0.000 1.264 95 Q HN 0.882 nan 8.270 nan 0.000 0.452 96 G N 1.593 109.784 108.800 -1.016 0.000 3.936 96 G HA2 0.185 4.141 3.960 -0.005 0.000 0.296 96 G HA3 0.185 4.141 3.960 -0.005 0.000 0.296 96 G C 0.144 174.661 174.900 -0.639 0.000 1.121 96 G CA -0.281 44.125 45.100 -1.156 0.000 0.899 96 G HN 0.595 nan 8.290 nan 0.000 0.542 97 S N 0.085 115.559 115.700 -0.376 0.000 2.439 97 S HA 0.135 4.602 4.470 -0.005 0.000 0.224 97 S C 0.467 174.839 174.600 -0.379 0.000 1.029 97 S CA 0.366 58.367 58.200 -0.331 0.000 0.946 97 S CB 0.117 63.032 63.200 -0.475 0.000 0.797 97 S HN 0.486 nan 8.310 nan 0.000 0.504 98 H N -0.434 118.702 119.070 0.109 0.000 2.771 98 H HA 0.434 4.986 4.556 -0.006 0.000 0.361 98 H C -0.815 174.627 175.328 0.190 0.000 1.108 98 H CA -0.869 55.255 56.048 0.127 0.000 1.201 98 H CB 0.862 30.660 29.762 0.061 0.000 1.681 98 H HN 0.072 nan 8.280 nan 0.000 0.534 99 I N 4.746 125.446 120.570 0.218 0.000 2.441 99 I HA 0.130 4.297 4.170 -0.005 0.000 0.287 99 I C -1.510 174.611 176.117 0.006 0.000 1.049 99 I CA -1.494 59.803 61.300 -0.005 0.000 1.381 99 I CB 0.720 38.654 38.000 -0.110 0.000 1.409 99 I HN 0.329 nan 8.210 nan 0.000 0.523 100 P HA 0.104 nan 4.420 nan 0.000 0.279 100 P C -1.107 176.217 177.300 0.040 0.000 1.239 100 P CA -0.486 62.555 63.100 -0.099 0.000 0.789 100 P CB 0.489 32.155 31.700 -0.058 0.000 0.933 101 W N 2.035 123.309 121.300 -0.044 0.000 2.193 101 W HA 0.247 4.907 4.660 -0.000 0.000 0.338 101 W C 0.789 177.223 176.519 -0.142 0.000 1.310 101 W CA 0.052 57.286 57.345 -0.186 0.000 1.243 101 W CB -0.488 28.917 29.460 -0.091 0.000 1.165 101 W HN 0.359 nan 8.180 nan 0.000 0.566 102 T N -0.246 114.223 114.554 -0.142 0.000 2.896 102 T HA 0.763 5.110 4.350 -0.005 0.000 0.297 102 T C -1.126 173.491 174.700 -0.138 0.000 1.108 102 T CA -0.850 61.249 62.100 -0.000 0.000 1.004 102 T CB 1.767 70.660 68.868 0.041 0.000 1.159 102 T HN 0.037 nan 8.240 nan 0.000 0.499 103 F N 0.277 120.317 119.950 0.149 0.000 2.522 103 F HA 0.702 5.225 4.527 -0.007 0.000 0.324 103 F C 1.222 177.116 175.800 0.156 0.000 1.077 103 F CA -0.603 57.517 58.000 0.201 0.000 0.944 103 F CB 1.642 40.760 39.000 0.197 0.000 1.175 103 F HN 1.022 nan 8.300 nan 0.000 0.468 104 G N 0.182 109.192 108.800 0.351 0.000 2.667 104 G HA2 0.357 4.314 3.960 -0.005 0.000 0.250 104 G HA3 0.357 4.314 3.960 -0.005 0.000 0.250 104 G C 0.978 176.103 174.900 0.375 0.000 1.212 104 G CA -0.212 45.057 45.100 0.282 0.000 0.874 104 G HN 0.955 nan 8.290 nan 0.000 0.561 105 G N -1.263 107.689 108.800 0.255 0.000 2.744 105 G HA2 0.477 4.434 3.960 -0.005 0.000 0.211 105 G HA3 0.477 4.434 3.960 -0.005 0.000 0.211 105 G C 0.974 175.971 174.900 0.162 0.000 1.143 105 G CA 0.922 46.159 45.100 0.227 0.000 0.788 105 G HN 1.970 nan 8.290 nan 0.000 0.534 106 G N -1.768 107.056 108.800 0.039 0.000 2.719 106 G HA2 0.142 4.099 3.960 -0.005 0.000 0.686 106 G HA3 0.142 4.099 3.960 -0.005 0.000 0.686 106 G C -0.598 174.252 174.900 -0.083 0.000 1.201 106 G CA -0.374 44.517 45.100 -0.348 0.000 0.768 106 G HN 0.580 nan 8.290 nan 0.000 0.629 107 T N 2.432 116.966 114.554 -0.034 0.000 2.840 107 T HA 0.485 4.831 4.350 -0.005 0.000 0.287 107 T C 0.239 175.000 174.700 0.101 0.000 0.991 107 T CA -0.663 61.478 62.100 0.068 0.000 0.964 107 T CB 1.438 70.380 68.868 0.125 0.000 0.954 107 T HN 0.606 nan 8.240 nan 0.000 0.438 108 K N 2.723 123.170 120.400 0.079 0.000 2.310 108 K HA 0.301 4.618 4.320 -0.005 0.000 0.290 108 K C -0.488 176.194 176.600 0.136 0.000 1.077 108 K CA -0.660 55.693 56.287 0.110 0.000 0.922 108 K CB 0.458 33.011 32.500 0.087 0.000 1.057 108 K HN 0.285 nan 8.250 nan 0.000 0.479 109 L N 4.377 125.724 121.223 0.207 0.000 2.281 109 L HA 0.175 4.511 4.340 -0.005 0.000 0.285 109 L C -0.630 176.331 176.870 0.151 0.000 1.074 109 L CA 0.500 55.443 54.840 0.171 0.000 0.817 109 L CB 0.545 42.755 42.059 0.251 0.000 1.168 109 L HN 0.572 nan 8.230 nan 0.000 0.434 110 E N 2.198 122.473 120.200 0.124 0.000 2.312 110 E HA 0.557 4.904 4.350 -0.005 0.000 0.267 110 E C -1.034 175.641 176.600 0.125 0.000 0.894 110 E CA -0.836 55.650 56.400 0.144 0.000 0.773 110 E CB 1.750 31.576 29.700 0.210 0.000 1.241 110 E HN 0.623 nan 8.360 nan 0.000 0.432 111 S N 1.257 117.027 115.700 0.116 0.000 2.541 111 S HA 0.431 4.898 4.470 -0.005 0.000 0.283 111 S C -0.222 174.446 174.600 0.113 0.000 1.196 111 S CA -0.994 57.252 58.200 0.076 0.000 1.062 111 S CB 1.147 64.358 63.200 0.018 0.000 1.009 111 S HN 0.325 nan 8.310 nan 0.000 0.502 112 K N 1.495 121.936 120.400 0.069 0.000 2.185 112 K HA 0.532 4.848 4.320 -0.005 0.000 0.271 112 K C 0.217 176.701 176.600 -0.194 0.000 1.013 112 K CA -0.547 55.767 56.287 0.045 0.000 0.943 112 K CB 0.775 33.323 32.500 0.080 0.000 0.998 112 K HN 0.865 nan 8.250 nan 0.000 0.468 113 R N -0.306 119.869 120.500 -0.543 0.000 2.781 113 R HA 0.614 4.951 4.340 -0.005 0.000 0.268 113 R C -1.335 174.675 176.300 -0.484 0.000 1.047 113 R CA -1.133 54.661 56.100 -0.510 0.000 0.925 113 R CB 0.655 30.632 30.300 -0.538 0.000 1.246 113 R HN 0.519 nan 8.270 nan 0.000 0.456 114 A N 0.853 123.533 122.820 -0.233 0.000 2.425 114 A HA 0.201 4.518 4.320 -0.005 0.000 0.242 114 A C -0.484 177.124 177.584 0.039 0.000 1.077 114 A CA -0.171 51.830 52.037 -0.060 0.000 0.781 114 A CB -0.139 18.851 19.000 -0.017 0.000 1.020 114 A HN 0.662 nan 8.150 nan 0.000 0.494 115 D N 0.231 120.751 120.400 0.200 0.000 2.478 115 D HA 0.379 5.016 4.640 -0.005 0.000 0.234 115 D C 0.096 176.531 176.300 0.226 0.000 1.154 115 D CA 1.719 55.900 54.000 0.302 0.000 0.874 115 D CB 0.639 41.573 40.800 0.223 0.000 1.198 115 D HN 0.772 nan 8.370 nan 0.000 0.455 116 A N 1.036 124.026 122.820 0.284 0.000 2.429 116 A HA 0.627 4.944 4.320 -0.005 0.000 0.289 116 A C -0.304 177.430 177.584 0.251 0.000 1.043 116 A CA -0.649 51.524 52.037 0.227 0.000 0.722 116 A CB 1.297 20.429 19.000 0.219 0.000 1.243 116 A HN 0.554 nan 8.150 nan 0.000 0.415 117 A N 4.043 126.971 122.820 0.180 0.000 2.445 117 A HA 0.671 4.987 4.320 -0.005 0.000 0.242 117 A C -2.182 175.516 177.584 0.190 0.000 1.075 117 A CA -0.983 51.146 52.037 0.154 0.000 0.777 117 A CB -0.377 18.681 19.000 0.097 0.000 1.013 117 A HN 0.585 nan 8.150 nan 0.000 0.493 118 P HA 0.209 nan 4.420 nan 0.000 0.278 118 P C -0.458 176.932 177.300 0.151 0.000 1.238 118 P CA -0.107 63.135 63.100 0.237 0.000 0.794 118 P CB 0.570 32.361 31.700 0.153 0.000 0.955 119 T N 1.925 116.577 114.554 0.164 0.000 2.769 119 T HA 0.207 4.554 4.350 -0.005 0.000 0.293 119 T C 0.343 175.124 174.700 0.135 0.000 0.931 119 T CA -0.063 62.110 62.100 0.122 0.000 1.139 119 T CB -0.122 68.814 68.868 0.114 0.000 0.881 119 T HN 0.105 nan 8.240 nan 0.000 0.532 120 V N 3.890 123.856 119.914 0.087 0.000 2.398 120 V HA 0.492 4.609 4.120 -0.005 0.000 0.286 120 V C 0.109 176.236 176.094 0.055 0.000 1.026 120 V CA -0.625 61.718 62.300 0.071 0.000 0.868 120 V CB 1.783 33.605 31.823 -0.001 0.000 0.982 120 V HN 0.920 nan 8.190 nan 0.000 0.443 121 S N 5.324 121.085 115.700 0.101 0.000 2.647 121 S HA 0.637 5.104 4.470 -0.005 0.000 0.300 121 S C -0.614 173.911 174.600 -0.125 0.000 1.129 121 S CA -0.349 57.840 58.200 -0.019 0.000 1.029 121 S CB 1.583 64.897 63.200 0.190 0.000 1.007 121 S HN 0.656 nan 8.310 nan 0.000 0.484 122 I N 3.474 123.853 120.570 -0.318 0.000 2.441 122 I HA 0.620 4.787 4.170 -0.005 0.000 0.295 122 I C -1.763 174.066 176.117 -0.481 0.000 0.994 122 I CA -1.000 60.202 61.300 -0.165 0.000 1.144 122 I CB 0.810 38.860 38.000 0.083 0.000 1.314 122 I HN 0.519 nan 8.210 nan 0.000 0.445 123 F N 7.142 127.099 119.950 0.011 0.000 2.529 123 F HA 0.550 5.074 4.527 -0.005 0.000 0.320 123 F C -2.283 173.346 175.800 -0.286 0.000 1.118 123 F CA -2.261 55.654 58.000 -0.141 0.000 0.915 123 F CB 1.284 40.232 39.000 -0.086 0.000 1.161 123 F HN 0.266 nan 8.300 nan 0.000 0.445 124 P HA 0.236 nan 4.420 nan 0.000 0.274 124 P C -2.619 174.517 177.300 -0.274 0.000 1.256 124 P CA -1.325 61.400 63.100 -0.626 0.000 0.795 124 P CB -0.009 31.175 31.700 -0.860 0.000 1.038 125 P HA 0.029 nan 4.420 nan 0.000 0.266 125 P C -0.116 177.069 177.300 -0.193 0.000 1.195 125 P CA 0.187 63.098 63.100 -0.314 0.000 0.768 125 P CB 0.053 31.426 31.700 -0.544 0.000 0.838 126 S N 0.850 116.468 115.700 -0.137 0.000 2.585 126 S HA 0.065 4.531 4.470 -0.005 0.000 0.273 126 S C 1.572 176.130 174.600 -0.071 0.000 1.339 126 S CA 0.168 58.317 58.200 -0.086 0.000 1.028 126 S CB 0.482 63.639 63.200 -0.072 0.000 0.906 126 S HN 0.515 nan 8.310 nan 0.000 0.528 127 S N 1.356 117.032 115.700 -0.039 0.000 2.420 127 S HA -0.222 4.245 4.470 -0.005 0.000 0.237 127 S C 1.308 175.893 174.600 -0.025 0.000 1.023 127 S CA 1.447 59.635 58.200 -0.020 0.000 0.991 127 S CB -0.740 62.457 63.200 -0.006 0.000 0.792 127 S HN 0.817 nan 8.310 nan 0.000 0.488 128 E N 1.116 121.296 120.200 -0.034 0.000 2.047 128 E HA -0.105 4.241 4.350 -0.005 0.000 0.191 128 E C 2.304 178.880 176.600 -0.041 0.000 0.987 128 E CA 1.353 57.733 56.400 -0.033 0.000 0.799 128 E CB -0.331 29.348 29.700 -0.034 0.000 0.752 128 E HN 0.727 nan 8.360 nan 0.000 0.449 129 Q N 0.188 119.953 119.800 -0.059 0.000 2.167 129 Q HA -0.117 4.220 4.340 -0.005 0.000 0.202 129 Q C 2.040 178.001 176.000 -0.064 0.000 0.970 129 Q CA 0.797 56.558 55.803 -0.070 0.000 0.855 129 Q CB 0.032 28.709 28.738 -0.101 0.000 0.911 129 Q HN 0.309 nan 8.270 nan 0.000 0.438 130 L N 0.280 121.467 121.223 -0.060 0.000 2.131 130 L HA -0.146 4.191 4.340 -0.005 0.000 0.210 130 L C 2.542 179.407 176.870 -0.009 0.000 1.092 130 L CA 1.591 56.412 54.840 -0.031 0.000 0.759 130 L CB -0.677 41.379 42.059 -0.004 0.000 0.903 130 L HN 0.374 nan 8.230 nan 0.000 0.435 131 T N -4.595 109.952 114.554 -0.012 0.000 3.098 131 T HA -0.120 4.227 4.350 -0.005 0.000 0.266 131 T C 1.652 176.347 174.700 -0.008 0.000 1.145 131 T CA 1.052 63.149 62.100 -0.006 0.000 1.092 131 T CB -0.118 68.746 68.868 -0.007 0.000 0.908 131 T HN 0.296 nan 8.240 nan 0.000 0.526 132 S N -0.407 115.284 115.700 -0.016 0.000 2.559 132 S HA 0.486 4.953 4.470 -0.005 0.000 0.226 132 S C 1.712 176.303 174.600 -0.015 0.000 1.000 132 S CA 0.517 58.707 58.200 -0.017 0.000 0.948 132 S CB -0.506 62.680 63.200 -0.025 0.000 0.870 132 S HN 1.086 nan 8.310 nan 0.000 0.497 133 G N 0.042 108.836 108.800 -0.010 0.000 2.179 133 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.260 133 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.260 133 G C 0.427 175.321 174.900 -0.011 0.000 0.977 133 G CA -0.035 45.064 45.100 -0.003 0.000 0.641 133 G HN 1.142 nan 8.290 nan 0.000 0.533 134 G N -0.878 107.902 108.800 -0.033 0.000 2.441 134 G HA2 0.841 4.798 3.960 -0.005 0.000 0.334 134 G HA3 0.841 4.798 3.960 -0.005 0.000 0.334 134 G C -0.328 174.511 174.900 -0.102 0.000 1.161 134 G CA -0.061 45.006 45.100 -0.055 0.000 0.935 134 G HN 1.654 nan 8.290 nan 0.000 0.488 135 A N 0.732 123.469 122.820 -0.139 0.000 2.679 135 A HA 0.660 4.977 4.320 -0.005 0.000 0.288 135 A C -0.241 177.176 177.584 -0.277 0.000 1.160 135 A CA -0.454 51.417 52.037 -0.277 0.000 0.763 135 A CB 0.905 19.699 19.000 -0.343 0.000 1.270 135 A HN 0.656 nan 8.150 nan 0.000 0.417 136 S N 0.951 116.494 115.700 -0.262 0.000 2.442 136 S HA 0.556 5.023 4.470 -0.005 0.000 0.297 136 S C -0.029 174.423 174.600 -0.246 0.000 1.131 136 S CA -0.464 57.597 58.200 -0.233 0.000 1.092 136 S CB 1.375 64.471 63.200 -0.173 0.000 0.998 136 S HN 0.605 nan 8.310 nan 0.000 0.478 137 V N 4.262 124.028 119.914 -0.246 0.000 2.370 137 V HA 0.457 4.574 4.120 -0.005 0.000 0.283 137 V C -0.145 175.934 176.094 -0.026 0.000 1.023 137 V CA -0.645 61.589 62.300 -0.111 0.000 0.857 137 V CB 1.347 33.123 31.823 -0.078 0.000 0.985 137 V HN 0.657 nan 8.190 nan 0.000 0.443 138 V N 3.704 123.690 119.914 0.120 0.000 2.581 138 V HA 0.528 4.645 4.120 -0.005 0.000 0.303 138 V C -0.245 175.980 176.094 0.218 0.000 1.041 138 V CA -0.505 61.834 62.300 0.066 0.000 0.907 138 V CB 1.904 33.613 31.823 -0.189 0.000 0.994 138 V HN 1.007 nan 8.190 nan 0.000 0.442 139 c N 5.741 124.406 118.600 0.107 0.000 2.432 139 c HA 0.696 5.263 4.570 -0.005 0.000 0.334 139 c C -0.802 173.219 174.090 -0.115 0.000 1.155 139 c CA -0.757 55.588 56.329 0.025 0.000 1.335 139 c CB -0.308 42.174 42.510 -0.046 0.000 1.964 139 c HN 0.664 nan 8.230 nan 0.000 0.444 140 F N 5.650 125.735 119.950 0.225 0.000 2.394 140 F HA 0.626 5.149 4.527 -0.006 0.000 0.340 140 F C 0.135 176.011 175.800 0.128 0.000 1.105 140 F CA -0.739 57.367 58.000 0.175 0.000 1.124 140 F CB 1.014 40.145 39.000 0.218 0.000 1.145 140 F HN 0.275 nan 8.300 nan 0.000 0.505 141 L N 4.624 126.052 121.223 0.342 0.000 2.337 141 L HA 0.387 4.724 4.340 -0.005 0.000 0.269 141 L C -0.652 176.500 176.870 0.471 0.000 1.018 141 L CA -0.347 54.661 54.840 0.279 0.000 0.876 141 L CB 0.391 42.511 42.059 0.101 0.000 1.236 141 L HN 0.435 nan 8.230 nan 0.000 0.436 142 N N 2.083 121.006 118.700 0.372 0.000 2.399 142 N HA 0.362 5.099 4.740 -0.005 0.000 0.295 142 N C -0.213 175.455 175.510 0.262 0.000 1.048 142 N CA -0.665 52.553 53.050 0.280 0.000 0.886 142 N CB 1.165 39.745 38.487 0.155 0.000 1.185 142 N HN 0.358 nan 8.380 nan 0.000 0.487 143 N N -0.073 118.705 118.700 0.129 0.000 2.727 143 N HA -0.209 4.528 4.740 -0.005 0.000 0.251 143 N C -1.123 174.483 175.510 0.159 0.000 1.040 143 N CA 0.648 53.735 53.050 0.061 0.000 0.712 143 N CB -1.665 36.856 38.487 0.058 0.000 0.912 143 N HN 0.492 nan 8.380 nan 0.000 0.545 144 F N -1.956 118.101 119.950 0.179 0.000 2.518 144 F HA 0.852 5.376 4.527 -0.006 0.000 0.338 144 F C -0.061 175.925 175.800 0.310 0.000 1.065 144 F CA -1.385 56.731 58.000 0.194 0.000 1.012 144 F CB 1.101 40.183 39.000 0.137 0.000 1.297 144 F HN 0.023 nan 8.300 nan 0.000 0.489 145 Y N 1.329 121.858 120.300 0.381 0.000 2.474 145 Y HA 0.419 4.966 4.550 -0.005 0.000 0.326 145 Y C -2.914 173.126 175.900 0.234 0.000 1.160 145 Y CA -2.012 56.255 58.100 0.277 0.000 1.056 145 Y CB 2.104 40.673 38.460 0.182 0.000 1.330 145 Y HN 0.525 nan 8.280 nan 0.000 0.447 146 P HA 0.136 nan 4.420 nan 0.000 0.297 146 P C 0.049 177.049 177.300 -0.499 0.000 1.303 146 P CA -0.116 62.383 63.100 -1.001 0.000 0.753 146 P CB 1.186 32.462 31.700 -0.708 0.000 1.281 147 K N -0.622 119.344 120.400 -0.723 0.000 2.057 147 K HA -0.101 4.216 4.320 -0.005 0.000 0.207 147 K C -0.025 176.386 176.600 -0.314 0.000 1.049 147 K CA 1.376 57.181 56.287 -0.803 0.000 0.931 147 K CB -0.378 31.548 32.500 -0.957 0.000 0.714 147 K HN 0.335 nan 8.250 nan 0.000 0.440 148 D N 0.738 120.920 120.400 -0.364 0.000 2.264 148 D HA 0.293 4.929 4.640 -0.005 0.000 0.250 148 D C -0.588 175.432 176.300 -0.466 0.000 1.113 148 D CA -0.009 53.805 54.000 -0.309 0.000 0.871 148 D CB 1.612 42.274 40.800 -0.230 0.000 1.167 148 D HN 0.224 nan 8.370 nan 0.000 0.447 149 I N 1.429 121.854 120.570 -0.241 0.000 2.841 149 I HA 0.192 4.359 4.170 -0.005 0.000 0.298 149 I C -1.497 174.580 176.117 -0.067 0.000 1.304 149 I CA -0.714 60.430 61.300 -0.260 0.000 1.019 149 I CB 2.010 39.667 38.000 -0.571 0.000 1.282 149 I HN 0.123 nan 8.210 nan 0.000 0.432 150 N N 5.257 123.935 118.700 -0.037 0.000 2.361 150 N HA 0.597 5.334 4.740 -0.005 0.000 0.302 150 N C -1.377 174.108 175.510 -0.040 0.000 1.074 150 N CA -0.444 52.611 53.050 0.007 0.000 0.850 150 N CB 2.628 41.133 38.487 0.029 0.000 1.228 150 N HN 0.185 nan 8.380 nan 0.000 0.491 151 V N 1.001 120.905 119.914 -0.016 0.000 2.604 151 V HA 0.472 4.588 4.120 -0.005 0.000 0.305 151 V C 0.025 176.084 176.094 -0.058 0.000 1.043 151 V CA -0.769 61.481 62.300 -0.084 0.000 0.888 151 V CB 2.107 33.879 31.823 -0.086 0.000 0.995 151 V HN 0.578 nan 8.190 nan 0.000 0.429 152 K N 2.518 122.828 120.400 -0.151 0.000 2.422 152 K HA 0.548 4.865 4.320 -0.005 0.000 0.251 152 K C -2.062 174.416 176.600 -0.204 0.000 0.933 152 K CA -0.621 55.621 56.287 -0.075 0.000 0.798 152 K CB 2.014 34.484 32.500 -0.050 0.000 1.238 152 K HN 0.641 nan 8.250 nan 0.000 0.428 153 W N 2.995 124.287 121.300 -0.013 0.000 2.573 153 W HA 0.443 5.100 4.660 -0.005 0.000 0.326 153 W C -0.364 176.127 176.519 -0.046 0.000 1.049 153 W CA -0.546 56.789 57.345 -0.016 0.000 1.220 153 W CB 1.616 31.078 29.460 0.003 0.000 1.373 153 W HN 0.222 nan 8.180 nan 0.000 0.507 154 K N 4.061 124.560 120.400 0.166 0.000 2.378 154 K HA 0.627 4.943 4.320 -0.005 0.000 0.252 154 K C -1.051 175.515 176.600 -0.058 0.000 0.931 154 K CA -0.957 55.345 56.287 0.026 0.000 0.794 154 K CB 2.364 34.841 32.500 -0.039 0.000 1.181 154 K HN 0.370 nan 8.250 nan 0.000 0.425 155 I N 2.542 122.998 120.570 -0.189 0.000 2.410 155 I HA 0.099 4.266 4.170 -0.005 0.000 0.286 155 I C -0.505 175.399 176.117 -0.355 0.000 1.009 155 I CA -0.506 60.526 61.300 -0.448 0.000 1.111 155 I CB 1.437 39.069 38.000 -0.613 0.000 1.262 155 I HN 0.646 nan 8.210 nan 0.000 0.443 156 D N 5.356 125.562 120.400 -0.325 0.000 2.708 156 D HA -0.194 4.443 4.640 -0.005 0.000 0.236 156 D C 1.103 177.331 176.300 -0.121 0.000 1.146 156 D CA 1.517 55.413 54.000 -0.174 0.000 0.662 156 D CB -0.892 39.853 40.800 -0.091 0.000 1.059 156 D HN 1.173 nan 8.370 nan 0.000 0.428 157 G N -0.698 108.029 108.800 -0.121 0.000 2.160 157 G HA2 -0.280 3.676 3.960 -0.005 0.000 0.251 157 G HA3 -0.280 3.676 3.960 -0.005 0.000 0.251 157 G C 0.185 175.045 174.900 -0.067 0.000 1.008 157 G CA 0.657 45.709 45.100 -0.080 0.000 0.724 157 G HN 0.838 nan 8.290 nan 0.000 0.514 158 S N -0.425 115.225 115.700 -0.083 0.000 2.552 158 S HA 0.532 4.999 4.470 -0.005 0.000 0.314 158 S C 0.127 174.696 174.600 -0.051 0.000 1.099 158 S CA 0.021 58.183 58.200 -0.064 0.000 1.070 158 S CB 1.278 64.434 63.200 -0.072 0.000 0.998 158 S HN 0.635 nan 8.310 nan 0.000 0.474 159 E N 2.540 122.727 120.200 -0.021 0.000 2.481 159 E HA 0.090 4.437 4.350 -0.005 0.000 0.263 159 E C -0.192 176.416 176.600 0.014 0.000 0.992 159 E CA 0.216 56.622 56.400 0.010 0.000 0.938 159 E CB 0.445 30.154 29.700 0.015 0.000 0.933 159 E HN 0.497 nan 8.360 nan 0.000 0.453 160 R N 2.670 123.205 120.500 0.059 0.000 2.510 160 R HA 0.102 4.438 4.340 -0.005 0.000 0.287 160 R C -0.508 175.843 176.300 0.084 0.000 1.084 160 R CA -0.289 55.836 56.100 0.043 0.000 0.934 160 R CB 1.079 31.384 30.300 0.008 0.000 1.201 160 R HN 0.644 nan 8.270 nan 0.000 0.431 161 Q N 2.513 122.343 119.800 0.050 0.000 2.140 161 Q HA 0.131 4.468 4.340 -0.005 0.000 0.227 161 Q C -0.386 175.627 176.000 0.022 0.000 0.798 161 Q CA -0.266 55.573 55.803 0.060 0.000 0.987 161 Q CB 0.333 29.116 28.738 0.076 0.000 1.161 161 Q HN 0.525 nan 8.270 nan 0.000 0.480 162 N N 2.570 121.270 118.700 0.000 0.000 2.006 162 N HA -0.093 4.644 4.740 -0.005 0.000 0.196 162 N C 1.623 177.114 175.510 -0.032 0.000 1.057 162 N CA 2.327 55.371 53.050 -0.010 0.000 0.853 162 N CB -0.631 37.850 38.487 -0.010 0.000 1.051 162 N HN 0.477 nan 8.380 nan 0.000 0.423 163 G N 0.102 108.861 108.800 -0.067 0.000 3.210 163 G HA2 0.155 4.112 3.960 -0.005 0.000 0.220 163 G HA3 0.155 4.112 3.960 -0.005 0.000 0.220 163 G C 0.081 174.896 174.900 -0.141 0.000 1.200 163 G CA -0.050 44.992 45.100 -0.097 0.000 0.834 163 G HN 0.262 nan 8.290 nan 0.000 0.524 164 V N -0.047 119.797 119.914 -0.117 0.000 2.394 164 V HA 0.757 4.874 4.120 -0.005 0.000 0.282 164 V C -0.714 175.354 176.094 -0.043 0.000 1.031 164 V CA -1.051 61.175 62.300 -0.124 0.000 0.881 164 V CB 1.360 33.117 31.823 -0.110 0.000 0.982 164 V HN 0.043 nan 8.190 nan 0.000 0.451 165 L N 6.051 127.238 121.223 -0.060 0.000 2.346 165 L HA 0.625 4.962 4.340 -0.005 0.000 0.276 165 L C -0.115 176.700 176.870 -0.092 0.000 1.006 165 L CA -0.466 54.346 54.840 -0.048 0.000 0.817 165 L CB 2.042 44.072 42.059 -0.048 0.000 1.272 165 L HN 0.749 nan 8.230 nan 0.000 0.421 166 N N 0.906 119.501 118.700 -0.174 0.000 2.319 166 N HA 0.569 5.306 4.740 -0.005 0.000 0.305 166 N C -1.265 173.835 175.510 -0.683 0.000 1.103 166 N CA -0.528 52.244 53.050 -0.464 0.000 0.815 166 N CB 2.245 40.337 38.487 -0.659 0.000 1.288 166 N HN 0.380 nan 8.380 nan 0.000 0.493 167 S N 1.249 116.522 115.700 -0.713 0.000 2.571 167 S HA 0.488 4.955 4.470 -0.005 0.000 0.284 167 S C -1.793 172.583 174.600 -0.372 0.000 1.128 167 S CA -0.699 57.248 58.200 -0.422 0.000 0.970 167 S CB 0.738 63.873 63.200 -0.109 0.000 1.039 167 S HN 0.489 nan 8.310 nan 0.000 0.485 168 W N 3.515 124.897 121.300 0.135 0.000 2.632 168 W HA 0.341 4.997 4.660 -0.007 0.000 0.328 168 W C 0.514 177.114 176.519 0.135 0.000 1.044 168 W CA -0.823 56.617 57.345 0.159 0.000 1.225 168 W CB 1.550 31.101 29.460 0.152 0.000 1.396 168 W HN 0.759 nan 8.180 nan 0.000 0.499 169 T N -1.103 113.644 114.554 0.321 0.000 2.849 169 T HA 0.172 4.519 4.350 -0.005 0.000 0.284 169 T C 0.170 175.002 174.700 0.221 0.000 1.004 169 T CA -0.603 61.620 62.100 0.205 0.000 1.021 169 T CB 1.497 70.430 68.868 0.108 0.000 1.013 169 T HN 0.208 nan 8.240 nan 0.000 0.527 170 D N 0.631 121.111 120.400 0.132 0.000 2.371 170 D HA 0.088 4.725 4.640 -0.005 0.000 0.242 170 D C 0.413 176.675 176.300 -0.063 0.000 1.218 170 D CA -0.247 53.812 54.000 0.099 0.000 0.945 170 D CB 0.482 41.320 40.800 0.064 0.000 1.137 170 D HN 0.682 nan 8.370 nan 0.000 0.464 171 Q N 0.903 120.578 119.800 -0.209 0.000 2.283 171 Q HA -0.077 4.260 4.340 -0.005 0.000 0.301 171 Q C -0.312 175.507 176.000 -0.301 0.000 1.063 171 Q CA 0.089 55.545 55.803 -0.580 0.000 0.952 171 Q CB 0.528 28.972 28.738 -0.490 0.000 1.166 171 Q HN 0.268 nan 8.270 nan 0.000 0.381 172 D N 1.897 122.110 120.400 -0.311 0.000 2.383 172 D HA -0.029 4.607 4.640 -0.005 0.000 0.252 172 D C 0.620 176.838 176.300 -0.136 0.000 1.166 172 D CA 0.288 54.185 54.000 -0.172 0.000 0.879 172 D CB 1.133 41.840 40.800 -0.153 0.000 1.164 172 D HN 0.638 nan 8.370 nan 0.000 0.462 173 S N 3.566 119.214 115.700 -0.087 0.000 2.461 173 S HA -0.088 4.379 4.470 -0.005 0.000 0.228 173 S C 1.509 176.078 174.600 -0.053 0.000 1.005 173 S CA 0.521 58.684 58.200 -0.061 0.000 0.942 173 S CB 0.129 63.307 63.200 -0.036 0.000 0.776 173 S HN 0.438 nan 8.310 nan 0.000 0.514 174 K N 1.783 122.151 120.400 -0.053 0.000 2.007 174 K HA -0.021 4.296 4.320 -0.005 0.000 0.206 174 K C 1.482 178.051 176.600 -0.051 0.000 1.047 174 K CA 1.553 57.814 56.287 -0.044 0.000 0.937 174 K CB -0.122 32.356 32.500 -0.037 0.000 0.718 174 K HN 0.617 nan 8.250 nan 0.000 0.438 175 D N -1.707 118.655 120.400 -0.065 0.000 2.433 175 D HA 0.101 4.738 4.640 -0.005 0.000 0.211 175 D C -0.213 176.030 176.300 -0.096 0.000 1.114 175 D CA -0.048 53.911 54.000 -0.068 0.000 0.837 175 D CB 0.638 41.407 40.800 -0.050 0.000 0.984 175 D HN -0.079 nan 8.370 nan 0.000 0.505 176 S N -0.839 114.789 115.700 -0.119 0.000 3.382 176 S HA -0.172 4.295 4.470 -0.005 0.000 0.293 176 S C 0.590 175.087 174.600 -0.172 0.000 1.262 176 S CA 1.030 59.139 58.200 -0.152 0.000 0.969 176 S CB -2.469 60.647 63.200 -0.139 0.000 1.136 176 S HN 0.832 nan 8.310 nan 0.000 0.635 177 T N -1.165 113.282 114.554 -0.179 0.000 2.849 177 T HA 0.739 5.086 4.350 -0.005 0.000 0.276 177 T C -0.204 174.233 174.700 -0.438 0.000 0.971 177 T CA -0.525 61.493 62.100 -0.137 0.000 0.949 177 T CB 0.879 69.706 68.868 -0.068 0.000 1.093 177 T HN 0.208 nan 8.240 nan 0.000 0.545 178 Y N -1.084 118.989 120.300 -0.379 0.000 2.562 178 Y HA 0.662 5.208 4.550 -0.006 0.000 0.343 178 Y C 0.448 175.855 175.900 -0.822 0.000 1.025 178 Y CA -0.897 56.873 58.100 -0.549 0.000 1.082 178 Y CB 2.706 40.798 38.460 -0.613 0.000 1.264 178 Y HN 0.750 nan 8.280 nan 0.000 0.478 179 S N 2.521 118.112 115.700 -0.181 0.000 2.627 179 S HA 0.724 5.191 4.470 -0.005 0.000 0.283 179 S C -1.531 173.281 174.600 0.354 0.000 1.127 179 S CA -0.837 57.425 58.200 0.103 0.000 0.863 179 S CB 2.051 65.308 63.200 0.095 0.000 1.121 179 S HN 0.600 nan 8.310 nan 0.000 0.479 180 M N 2.888 122.747 119.600 0.433 0.000 2.325 180 M HA 0.377 4.854 4.480 -0.005 0.000 0.285 180 M C -1.720 174.691 176.300 0.185 0.000 1.119 180 M CA -0.347 55.106 55.300 0.255 0.000 0.959 180 M CB 1.883 34.694 32.600 0.351 0.000 1.737 180 M HN 0.798 nan 8.290 nan 0.000 0.486 181 S N 2.692 118.419 115.700 0.045 0.000 2.503 181 S HA 0.767 5.234 4.470 -0.005 0.000 0.301 181 S C -0.903 173.645 174.600 -0.087 0.000 1.087 181 S CA -0.546 57.687 58.200 0.055 0.000 1.042 181 S CB 2.064 65.351 63.200 0.144 0.000 1.043 181 S HN 0.677 nan 8.310 nan 0.000 0.489 182 S N 1.572 117.265 115.700 -0.011 0.000 2.519 182 S HA 0.687 5.153 4.470 -0.005 0.000 0.309 182 S C -1.064 173.640 174.600 0.174 0.000 1.100 182 S CA -0.444 57.819 58.200 0.106 0.000 1.059 182 S CB 1.012 64.368 63.200 0.259 0.000 1.008 182 S HN 0.831 nan 8.310 nan 0.000 0.478 183 T N 5.069 119.642 114.554 0.032 0.000 2.815 183 T HA 0.416 4.763 4.350 -0.005 0.000 0.289 183 T C -0.967 173.573 174.700 -0.266 0.000 1.000 183 T CA -0.419 61.624 62.100 -0.095 0.000 0.958 183 T CB 1.030 69.831 68.868 -0.112 0.000 0.944 183 T HN 0.511 nan 8.240 nan 0.000 0.442 184 L N 4.066 124.958 121.223 -0.552 0.000 2.257 184 L HA 0.607 4.944 4.340 -0.005 0.000 0.290 184 L C -0.325 176.310 176.870 -0.391 0.000 1.044 184 L CA 0.246 54.685 54.840 -0.669 0.000 0.810 184 L CB 0.910 42.195 42.059 -1.290 0.000 1.193 184 L HN 0.554 nan 8.230 nan 0.000 0.425 185 T N 6.786 121.188 114.554 -0.254 0.000 2.770 185 T HA 0.638 4.985 4.350 -0.005 0.000 0.283 185 T C -0.286 174.345 174.700 -0.116 0.000 0.988 185 T CA -0.266 61.731 62.100 -0.171 0.000 0.957 185 T CB 0.651 69.442 68.868 -0.128 0.000 0.930 185 T HN 0.458 nan 8.240 nan 0.000 0.443 186 L N 2.271 123.441 121.223 -0.088 0.000 2.323 186 L HA 0.623 4.959 4.340 -0.005 0.000 0.265 186 L C 1.000 177.870 176.870 -0.001 0.000 1.012 186 L CA -1.325 53.508 54.840 -0.011 0.000 0.820 186 L CB 1.869 43.973 42.059 0.075 0.000 1.334 186 L HN 0.630 nan 8.230 nan 0.000 0.427 187 T N -2.813 111.761 114.554 0.033 0.000 2.900 187 T HA 0.053 4.400 4.350 -0.005 0.000 0.307 187 T C 0.939 175.688 174.700 0.082 0.000 1.065 187 T CA -0.369 61.754 62.100 0.039 0.000 1.105 187 T CB 1.030 69.924 68.868 0.043 0.000 0.979 187 T HN 0.736 nan 8.240 nan 0.000 0.544 188 K N 0.857 121.298 120.400 0.068 0.000 2.089 188 K HA -0.231 4.085 4.320 -0.005 0.000 0.210 188 K C 1.455 178.148 176.600 0.155 0.000 1.048 188 K CA 2.174 58.535 56.287 0.123 0.000 0.926 188 K CB -0.302 32.244 32.500 0.077 0.000 0.714 188 K HN 0.667 nan 8.250 nan 0.000 0.448 189 D N 0.534 120.992 120.400 0.097 0.000 2.117 189 D HA -0.141 4.496 4.640 -0.005 0.000 0.197 189 D C 1.769 178.121 176.300 0.087 0.000 0.987 189 D CA 1.255 55.298 54.000 0.072 0.000 0.829 189 D CB -0.108 40.718 40.800 0.043 0.000 0.961 189 D HN 0.418 nan 8.370 nan 0.000 0.460 190 E N -0.335 119.941 120.200 0.128 0.000 2.031 190 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 190 E C 2.036 178.818 176.600 0.303 0.000 0.994 190 E CA 0.747 57.262 56.400 0.191 0.000 0.800 190 E CB -0.316 29.500 29.700 0.193 0.000 0.752 190 E HN 0.333 nan 8.360 nan 0.000 0.447 191 Y N 2.128 122.532 120.300 0.173 0.000 2.207 191 Y HA -0.215 4.332 4.550 -0.005 0.000 0.287 191 Y C 1.920 177.954 175.900 0.223 0.000 1.156 191 Y CA 1.526 59.753 58.100 0.211 0.000 1.182 191 Y CB 0.125 38.613 38.460 0.046 0.000 0.979 191 Y HN -0.056 nan 8.280 nan 0.000 0.521 192 E N -0.024 120.182 120.200 0.010 0.000 2.358 192 E HA -0.067 4.280 4.350 -0.005 0.000 0.195 192 E C 2.072 178.606 176.600 -0.110 0.000 1.010 192 E CA 0.447 56.790 56.400 -0.096 0.000 0.856 192 E CB -0.142 29.561 29.700 0.006 0.000 0.795 192 E HN 0.580 nan 8.360 nan 0.000 0.504 193 R N 0.065 120.485 120.500 -0.135 0.000 2.236 193 R HA 0.016 4.353 4.340 -0.005 0.000 0.208 193 R C 0.718 176.721 176.300 -0.496 0.000 1.036 193 R CA 0.635 56.541 56.100 -0.323 0.000 1.001 193 R CB 0.205 30.247 30.300 -0.430 0.000 0.896 193 R HN 0.216 nan 8.270 nan 0.000 0.464 194 H N -1.711 117.330 119.070 -0.048 0.000 2.737 194 H HA 0.213 4.766 4.556 -0.005 0.000 0.358 194 H C 0.324 175.602 175.328 -0.084 0.000 1.187 194 H CA -0.669 55.320 56.048 -0.098 0.000 1.221 194 H CB 1.813 31.468 29.762 -0.179 0.000 1.799 194 H HN -0.078 nan 8.280 nan 0.000 0.568 195 N N -0.170 118.525 118.700 -0.008 0.000 2.672 195 N HA -0.076 4.661 4.740 -0.005 0.000 0.229 195 N C 0.065 175.543 175.510 -0.054 0.000 1.043 195 N CA 0.262 53.309 53.050 -0.005 0.000 0.932 195 N CB 0.826 39.299 38.487 -0.023 0.000 1.500 195 N HN 0.367 nan 8.380 nan 0.000 0.445 196 S N 0.346 115.900 115.700 -0.243 0.000 2.438 196 S HA 0.389 4.856 4.470 -0.005 0.000 0.293 196 S C -1.452 172.803 174.600 -0.574 0.000 1.141 196 S CA -0.477 57.552 58.200 -0.284 0.000 1.080 196 S CB -0.103 62.983 63.200 -0.189 0.000 0.978 196 S HN 0.174 nan 8.310 nan 0.000 0.479 197 Y N 2.846 122.887 120.300 -0.433 0.000 2.328 197 Y HA 0.411 4.957 4.550 -0.005 0.000 0.336 197 Y C 0.543 176.331 175.900 -0.186 0.000 0.960 197 Y CA -0.682 57.225 58.100 -0.322 0.000 1.134 197 Y CB 2.232 40.376 38.460 -0.528 0.000 1.166 197 Y HN 0.482 nan 8.280 nan 0.000 0.464 198 T N 2.972 117.567 114.554 0.069 0.000 2.824 198 T HA 0.304 4.651 4.350 -0.005 0.000 0.282 198 T C -1.241 173.332 174.700 -0.212 0.000 0.993 198 T CA -0.528 61.546 62.100 -0.043 0.000 0.967 198 T CB 0.978 69.799 68.868 -0.079 0.000 0.960 198 T HN 0.730 nan 8.240 nan 0.000 0.441 199 c N 4.148 122.497 118.600 -0.418 0.000 2.298 199 c HA 0.672 5.239 4.570 -0.005 0.000 0.323 199 c C -0.142 173.694 174.090 -0.424 0.000 1.284 199 c CA -0.457 55.401 56.329 -0.785 0.000 1.577 199 c CB -0.463 41.503 42.510 -0.906 0.000 2.249 199 c HN 1.010 nan 8.230 nan 0.000 0.497 200 E N 4.200 124.167 120.200 -0.389 0.000 2.218 200 E HA 0.637 4.983 4.350 -0.005 0.000 0.263 200 E C -0.897 175.587 176.600 -0.193 0.000 0.879 200 E CA -0.325 55.942 56.400 -0.223 0.000 0.762 200 E CB 1.663 31.269 29.700 -0.156 0.000 1.166 200 E HN 0.892 nan 8.360 nan 0.000 0.415 201 A N 3.437 126.165 122.820 -0.154 0.000 2.276 201 A HA 0.589 4.906 4.320 -0.005 0.000 0.316 201 A C -0.301 177.228 177.584 -0.092 0.000 1.229 201 A CA -0.387 51.566 52.037 -0.141 0.000 0.851 201 A CB 0.922 19.826 19.000 -0.159 0.000 1.165 201 A HN 0.602 nan 8.150 nan 0.000 0.513 202 T N -0.441 114.072 114.554 -0.068 0.000 2.912 202 T HA 0.654 5.001 4.350 -0.005 0.000 0.299 202 T C -0.966 173.770 174.700 0.059 0.000 1.052 202 T CA -0.478 61.613 62.100 -0.016 0.000 0.996 202 T CB 1.394 70.251 68.868 -0.018 0.000 1.070 202 T HN 0.780 nan 8.240 nan 0.000 0.465 203 H N 2.461 121.495 119.070 -0.061 0.000 3.006 203 H HA 0.183 4.736 4.556 -0.005 0.000 0.304 203 H C 0.968 176.279 175.328 -0.027 0.000 1.403 203 H CA -0.491 55.529 56.048 -0.048 0.000 1.615 203 H CB 1.050 30.778 29.762 -0.058 0.000 1.935 203 H HN 0.942 nan 8.280 nan 0.000 0.626 204 K N 0.743 121.037 120.400 -0.176 0.000 2.228 204 K HA -0.164 4.153 4.320 -0.005 0.000 0.205 204 K C 1.169 177.677 176.600 -0.155 0.000 1.045 204 K CA 2.149 58.355 56.287 -0.136 0.000 0.931 204 K CB 0.031 32.461 32.500 -0.116 0.000 0.727 204 K HN 0.145 nan 8.250 nan 0.000 0.458 205 T N 0.015 114.391 114.554 -0.297 0.000 2.978 205 T HA -0.002 4.345 4.350 -0.005 0.000 0.262 205 T C 1.654 176.322 174.700 -0.054 0.000 1.063 205 T CA 1.261 63.241 62.100 -0.201 0.000 1.140 205 T CB -0.020 68.665 68.868 -0.304 0.000 0.886 205 T HN 0.604 nan 8.240 nan 0.000 0.470 206 S N -1.258 114.453 115.700 0.019 0.000 2.687 206 S HA 0.330 4.797 4.470 -0.005 0.000 0.247 206 S C 0.451 175.119 174.600 0.114 0.000 1.050 206 S CA -0.372 57.904 58.200 0.126 0.000 1.063 206 S CB 0.827 64.181 63.200 0.257 0.000 1.039 206 S HN 0.268 nan 8.310 nan 0.000 0.580 207 T N 0.960 115.562 114.554 0.080 0.000 2.889 207 T HA 0.561 4.908 4.350 -0.005 0.000 0.315 207 T C -1.247 173.470 174.700 0.027 0.000 1.291 207 T CA -0.277 61.860 62.100 0.061 0.000 1.028 207 T CB 1.790 70.702 68.868 0.074 0.000 1.235 207 T HN 0.146 nan 8.240 nan 0.000 0.491 208 S N 3.486 119.197 115.700 0.019 0.000 2.592 208 S HA 0.505 4.972 4.470 -0.005 0.000 0.271 208 S C -2.418 172.181 174.600 -0.001 0.000 1.326 208 S CA -0.761 57.441 58.200 0.004 0.000 1.024 208 S CB 0.627 63.830 63.200 0.004 0.000 0.921 208 S HN 0.606 nan 8.310 nan 0.000 0.527 209 P HA 0.155 nan 4.420 nan 0.000 0.266 209 P C -0.882 176.402 177.300 -0.027 0.000 1.195 209 P CA 0.242 63.327 63.100 -0.025 0.000 0.768 209 P CB 0.180 31.860 31.700 -0.032 0.000 0.838 210 I N 2.915 123.462 120.570 -0.039 0.000 2.355 210 I HA 0.251 4.418 4.170 -0.005 0.000 0.288 210 I C -0.300 175.778 176.117 -0.065 0.000 0.999 210 I CA -0.897 60.379 61.300 -0.039 0.000 1.163 210 I CB 1.513 39.497 38.000 -0.026 0.000 1.316 210 I HN -0.031 nan 8.210 nan 0.000 0.454 211 V N 6.284 126.163 119.914 -0.058 0.000 2.435 211 V HA 0.462 4.579 4.120 -0.005 0.000 0.290 211 V C -0.158 175.897 176.094 -0.065 0.000 1.030 211 V CA -0.632 61.622 62.300 -0.077 0.000 0.881 211 V CB 1.977 33.762 31.823 -0.064 0.000 0.983 211 V HN 0.549 nan 8.190 nan 0.000 0.445 212 K N 2.195 122.544 120.400 -0.085 0.000 2.443 212 K HA 0.753 5.069 4.320 -0.005 0.000 0.252 212 K C -0.877 175.706 176.600 -0.028 0.000 0.933 212 K CA -0.066 56.190 56.287 -0.052 0.000 0.792 212 K CB 2.118 34.582 32.500 -0.060 0.000 1.185 212 K HN 0.721 nan 8.250 nan 0.000 0.425 213 S N 2.618 118.336 115.700 0.029 0.000 2.595 213 S HA 0.865 5.332 4.470 -0.005 0.000 0.281 213 S C -1.806 172.909 174.600 0.192 0.000 1.117 213 S CA -0.689 57.545 58.200 0.056 0.000 0.873 213 S CB 0.415 63.615 63.200 -0.001 0.000 1.108 213 S HN 0.440 nan 8.310 nan 0.000 0.477 214 F N 0.764 120.777 119.950 0.105 0.000 2.631 214 F HA 0.633 5.157 4.527 -0.006 0.000 0.308 214 F C -0.979 174.920 175.800 0.165 0.000 1.097 214 F CA -0.868 57.198 58.000 0.111 0.000 0.952 214 F CB 1.063 40.124 39.000 0.103 0.000 1.307 214 F HN 0.439 nan 8.300 nan 0.000 0.450 215 N N 2.516 121.353 118.700 0.229 0.000 2.362 215 N HA 0.328 5.065 4.740 -0.005 0.000 0.298 215 N C 0.270 175.974 175.510 0.323 0.000 1.048 215 N CA -0.806 52.336 53.050 0.153 0.000 0.858 215 N CB 2.406 40.946 38.487 0.088 0.000 1.218 215 N HN 0.696 nan 8.380 nan 0.000 0.488 216 R N 0.629 121.295 120.500 0.276 0.000 2.159 216 R HA -0.038 4.299 4.340 -0.005 0.000 0.237 216 R C 0.269 176.660 176.300 0.152 0.000 1.131 216 R CA 1.010 57.259 56.100 0.248 0.000 0.982 216 R CB -0.044 30.328 30.300 0.120 0.000 0.868 216 R HN 0.534 nan 8.270 nan 0.000 0.453 217 N N 0.000 118.767 118.700 0.112 0.000 1.763 217 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 217 N CA 0.000 53.096 53.050 0.077 0.000 0.885 217 N CB 0.000 38.517 38.487 0.049 0.000 1.341 217 N HN 0.000 nan 8.380 nan 0.000 0.667