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 1fn6_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSN DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL QGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.093 176.117 -0.041 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 17 V N 3.930 123.838 119.914 -0.011 0.000 2.439 17 V HA 0.689 4.810 4.120 0.002 0.000 0.282 17 V C 1.136 177.228 176.094 -0.003 0.000 1.039 17 V CA 0.543 62.835 62.300 -0.013 0.000 0.913 17 V CB 1.285 33.107 31.823 -0.002 0.000 0.983 17 V HN 1.153 nan 8.190 nan 0.000 0.460 18 G N 3.422 112.215 108.800 -0.012 0.000 2.160 18 G HA2 -0.145 3.816 3.960 0.002 0.000 0.251 18 G HA3 -0.145 3.816 3.960 0.002 0.000 0.251 18 G C 0.472 175.379 174.900 0.012 0.000 1.008 18 G CA 0.212 45.305 45.100 -0.010 0.000 0.724 18 G HN 1.297 nan 8.290 nan 0.000 0.514 19 G N -0.690 108.114 108.800 0.006 0.000 2.641 19 G HA2 0.844 4.805 3.960 0.002 0.000 0.239 19 G HA3 0.844 4.805 3.960 0.002 0.000 0.239 19 G C -0.313 174.637 174.900 0.084 0.000 1.402 19 G CA -0.395 44.707 45.100 0.003 0.000 1.046 19 G HN 1.375 nan 8.290 nan 0.000 0.565 20 Y N -3.038 117.249 120.300 -0.021 0.000 2.553 20 Y HA 0.653 5.204 4.550 0.002 0.000 0.347 20 Y C -0.182 175.707 175.900 -0.018 0.000 1.019 20 Y CA -1.363 56.726 58.100 -0.017 0.000 1.032 20 Y CB 0.641 39.093 38.460 -0.013 0.000 1.284 20 Y HN 0.424 nan 8.280 nan 0.000 0.466 21 T N 2.797 117.413 114.554 0.102 0.000 2.817 21 T HA 0.150 4.502 4.350 0.002 0.000 0.295 21 T C -0.004 174.753 174.700 0.096 0.000 0.958 21 T CA -0.217 61.910 62.100 0.046 0.000 1.157 21 T CB -0.675 68.248 68.868 0.092 0.000 0.898 21 T HN 0.770 nan 8.240 nan 0.000 0.536 22 c N 3.524 122.112 118.600 -0.020 0.000 2.657 22 c HA 0.453 5.025 4.570 0.002 0.000 0.420 22 c C 1.602 175.739 174.090 0.078 0.000 1.323 22 c CA -1.121 55.218 56.329 0.016 0.000 1.894 22 c CB -1.017 41.447 42.510 -0.076 0.000 2.681 22 c HN 1.019 nan 8.230 nan 0.000 0.613 23 A N 2.764 125.603 122.820 0.031 0.000 2.520 23 A HA 0.449 4.770 4.320 0.002 0.000 0.235 23 A C 0.686 178.096 177.584 -0.290 0.000 1.065 23 A CA 0.295 52.287 52.037 -0.076 0.000 0.764 23 A CB 0.010 18.992 19.000 -0.030 0.000 1.002 23 A HN 1.491 nan 8.150 nan 0.000 0.502 24 A N 2.295 124.831 122.820 -0.474 0.000 2.488 24 A HA 0.433 4.755 4.320 0.002 0.000 0.249 24 A C 0.795 178.178 177.584 -0.335 0.000 1.083 24 A CA 0.301 51.856 52.037 -0.802 0.000 0.768 24 A CB -0.793 17.869 19.000 -0.563 0.000 1.017 24 A HN 1.445 nan 8.150 nan 0.000 0.496 25 N N 0.623 119.182 118.700 -0.234 0.000 2.708 25 N HA -0.241 4.500 4.740 0.002 0.000 0.251 25 N C 0.780 176.231 175.510 -0.098 0.000 1.123 25 N CA 1.202 54.195 53.050 -0.095 0.000 0.739 25 N CB -1.598 36.861 38.487 -0.047 0.000 1.113 25 N HN 0.890 nan 8.380 nan 0.000 0.561 26 S N -1.232 114.395 115.700 -0.121 0.000 2.558 26 S HA 0.200 4.671 4.470 0.002 0.000 0.217 26 S C 0.530 175.059 174.600 -0.118 0.000 0.975 26 S CA -0.096 58.052 58.200 -0.088 0.000 0.912 26 S CB 0.458 63.622 63.200 -0.059 0.000 0.776 26 S HN 0.279 nan 8.310 nan 0.000 0.526 27 I N 2.857 123.302 120.570 -0.207 0.000 2.778 27 I HA 0.351 4.522 4.170 0.002 0.000 0.285 27 I C -2.364 173.434 176.117 -0.531 0.000 1.236 27 I CA -2.376 58.651 61.300 -0.455 0.000 1.089 27 I CB 0.743 38.473 38.000 -0.449 0.000 1.601 27 I HN 0.014 nan 8.210 nan 0.000 0.573 28 P HA -0.047 nan 4.420 nan 0.000 0.241 28 P C 1.069 178.322 177.300 -0.077 0.000 1.191 28 P CA 0.836 63.856 63.100 -0.132 0.000 0.771 28 P CB -0.076 31.616 31.700 -0.014 0.000 0.929 29 Y N -1.313 119.015 120.300 0.047 0.000 2.490 29 Y HA 0.358 4.909 4.550 0.003 0.000 0.281 29 Y C 1.057 176.997 175.900 0.067 0.000 1.174 29 Y CA -1.087 57.046 58.100 0.054 0.000 1.295 29 Y CB -1.241 37.245 38.460 0.043 0.000 1.062 29 Y HN -0.157 nan 8.280 nan 0.000 0.522 30 Q N 2.702 122.399 119.800 -0.170 0.000 2.304 30 Q HA 0.435 4.777 4.340 0.002 0.000 0.260 30 Q C -0.529 175.565 176.000 0.157 0.000 0.965 30 Q CA -0.531 55.271 55.803 -0.001 0.000 0.898 30 Q CB 1.404 30.043 28.738 -0.167 0.000 1.196 30 Q HN 0.344 nan 8.270 nan 0.000 0.402 31 V N 1.083 121.124 119.914 0.212 0.000 2.864 31 V HA 0.835 4.957 4.120 0.002 0.000 0.314 31 V C -0.773 175.488 176.094 0.280 0.000 1.073 31 V CA -0.635 61.789 62.300 0.207 0.000 0.956 31 V CB 2.074 33.968 31.823 0.119 0.000 1.023 31 V HN 0.757 nan 8.190 nan 0.000 0.435 32 S N 3.869 119.659 115.700 0.150 0.000 2.451 32 S HA 0.709 5.180 4.470 0.002 0.000 0.301 32 S C -0.646 173.867 174.600 -0.144 0.000 1.116 32 S CA -0.757 57.479 58.200 0.061 0.000 1.093 32 S CB 0.550 63.599 63.200 -0.252 0.000 1.017 32 S HN 0.798 nan 8.310 nan 0.000 0.482 33 L N 5.196 126.207 121.223 -0.353 0.000 2.289 33 L HA 0.551 4.892 4.340 0.002 0.000 0.285 33 L C 0.646 177.138 176.870 -0.631 0.000 1.049 33 L CA -0.703 53.811 54.840 -0.542 0.000 0.804 33 L CB 0.997 42.521 42.059 -0.890 0.000 1.195 33 L HN 0.668 nan 8.230 nan 0.000 0.428 38 G N 1.796 110.568 108.800 -0.047 0.000 2.527 38 G HA2 -0.149 3.812 3.960 0.002 0.000 0.218 38 G HA3 -0.149 3.812 3.960 0.002 0.000 0.218 38 G C 0.276 175.146 174.900 -0.051 0.000 1.177 38 G CA 0.417 45.485 45.100 -0.053 0.000 0.695 38 G HN 2.300 nan 8.290 nan 0.000 0.517 39 S N -1.117 114.568 115.700 -0.026 0.000 2.671 39 S HA 0.597 5.068 4.470 0.002 0.000 0.277 39 S C -0.636 173.985 174.600 0.035 0.000 1.165 39 S CA 0.216 58.402 58.200 -0.023 0.000 0.822 39 S CB 1.795 64.977 63.200 -0.030 0.000 1.150 39 S HN 1.502 nan 8.310 nan 0.000 0.479 40 H N 0.441 119.450 119.070 -0.102 0.000 2.928 40 H HA 0.396 4.954 4.556 0.002 0.000 0.338 40 H C 0.306 175.649 175.328 0.025 0.000 1.047 40 H CA 0.776 56.746 56.048 -0.130 0.000 1.435 40 H CB 0.240 29.865 29.762 -0.228 0.000 1.428 40 H HN 0.656 nan 8.280 nan 0.000 0.590 41 F N 0.670 120.218 119.950 -0.671 0.000 2.883 41 F HA 0.416 4.944 4.527 0.002 0.000 0.351 41 F C -0.488 175.040 175.800 -0.452 0.000 0.970 41 F CA -0.666 57.075 58.000 -0.432 0.000 1.130 41 F CB 0.123 38.984 39.000 -0.233 0.000 1.015 41 F HN 0.476 nan 8.300 nan 0.000 0.585 42 c N 0.748 118.640 118.600 -1.179 0.000 3.288 42 c HA 0.796 5.368 4.570 0.002 0.000 0.318 42 c C 0.719 174.574 174.090 -0.391 0.000 1.356 42 c CA -0.473 55.519 56.329 -0.562 0.000 1.359 42 c CB 1.167 43.426 42.510 -0.418 0.000 1.688 42 c HN 0.712 nan 8.230 nan 0.000 0.467 43 G N -0.159 108.624 108.800 -0.028 0.000 2.568 43 G HA2 0.814 4.776 3.960 0.002 0.000 0.293 43 G HA3 0.814 4.776 3.960 0.002 0.000 0.293 43 G C -0.221 174.693 174.900 0.024 0.000 1.347 43 G CA 0.203 45.373 45.100 0.117 0.000 1.039 43 G HN 1.443 nan 8.290 nan 0.000 0.523 44 G N -2.144 106.709 108.800 0.088 0.000 2.495 44 G HA2 0.514 4.476 3.960 0.002 0.000 0.294 44 G HA3 0.514 4.476 3.960 0.002 0.000 0.294 44 G C -1.503 173.481 174.900 0.141 0.000 1.397 44 G CA -0.210 44.941 45.100 0.084 0.000 0.790 44 G HN 0.892 nan 8.290 nan 0.000 0.486 45 S N -0.851 114.936 115.700 0.146 0.000 2.547 45 S HA 0.531 5.003 4.470 0.002 0.000 0.281 45 S C -1.017 173.685 174.600 0.170 0.000 1.118 45 S CA -0.474 57.845 58.200 0.198 0.000 0.947 45 S CB 1.707 64.994 63.200 0.145 0.000 1.053 45 S HN 0.750 nan 8.310 nan 0.000 0.482 46 L N 5.075 126.416 121.223 0.197 0.000 2.315 46 L HA 0.466 4.807 4.340 0.002 0.000 0.283 46 L C 0.596 177.551 176.870 0.141 0.000 1.089 46 L CA 0.315 55.253 54.840 0.163 0.000 0.833 46 L CB 0.172 42.326 42.059 0.158 0.000 1.170 46 L HN 0.811 nan 8.230 nan 0.000 0.442 47 I N 1.000 121.650 120.570 0.133 0.000 4.181 47 I HA 0.424 4.595 4.170 0.002 0.000 0.331 47 I C 0.078 176.254 176.117 0.099 0.000 1.312 47 I CA -0.175 61.182 61.300 0.094 0.000 1.146 47 I CB 0.024 38.070 38.000 0.077 0.000 1.074 47 I HN 0.682 nan 8.210 nan 0.000 0.402 48 N N -0.091 118.697 118.700 0.146 0.000 3.364 48 N HA 0.171 4.912 4.740 0.002 0.000 0.294 48 N C 0.474 176.071 175.510 0.145 0.000 1.562 48 N CA -0.045 53.086 53.050 0.135 0.000 0.862 48 N CB 0.555 39.124 38.487 0.136 0.000 1.691 48 N HN -0.097 nan 8.380 nan 0.000 0.572 49 S N -1.726 114.047 115.700 0.122 0.000 2.481 49 S HA -0.056 4.415 4.470 0.002 0.000 0.231 49 S C 0.834 175.476 174.600 0.069 0.000 0.996 49 S CA 0.774 59.026 58.200 0.087 0.000 0.942 49 S CB -0.469 62.770 63.200 0.065 0.000 0.768 49 S HN 0.611 nan 8.310 nan 0.000 0.520 50 Q N -0.895 118.970 119.800 0.108 0.000 2.247 50 Q HA 0.291 4.633 4.340 0.002 0.000 0.211 50 Q C -1.234 174.635 176.000 -0.218 0.000 0.861 50 Q CA -0.164 55.608 55.803 -0.051 0.000 0.949 50 Q CB 0.510 29.194 28.738 -0.090 0.000 1.115 50 Q HN 0.620 nan 8.270 nan 0.000 0.507 51 W N 0.026 121.336 121.300 0.016 0.000 2.957 51 W HA 0.496 5.157 4.660 0.002 0.000 0.336 51 W C -1.040 175.496 176.519 0.028 0.000 1.087 51 W CA -0.604 56.749 57.345 0.013 0.000 1.235 51 W CB 1.426 30.883 29.460 -0.004 0.000 1.399 51 W HN -0.362 nan 8.180 nan 0.000 0.480 52 V N 3.903 123.964 119.914 0.244 0.000 2.555 52 V HA 0.544 4.666 4.120 0.002 0.000 0.302 52 V C -0.695 175.515 176.094 0.193 0.000 1.038 52 V CA -1.115 61.291 62.300 0.176 0.000 0.887 52 V CB 1.818 33.703 31.823 0.103 0.000 0.991 52 V HN 0.325 nan 8.190 nan 0.000 0.434 53 V N 4.374 124.383 119.914 0.159 0.000 2.532 53 V HA 0.845 4.967 4.120 0.002 0.000 0.295 53 V C 0.035 176.191 176.094 0.103 0.000 1.041 53 V CA 0.495 62.883 62.300 0.146 0.000 0.926 53 V CB 1.979 33.883 31.823 0.136 0.000 0.992 53 V HN 1.028 nan 8.190 nan 0.000 0.457 54 S N 4.095 119.844 115.700 0.081 0.000 2.903 54 S HA 0.860 5.332 4.470 0.002 0.000 0.314 54 S C -0.601 173.992 174.600 -0.011 0.000 1.177 54 S CA -0.060 58.157 58.200 0.028 0.000 0.859 54 S CB 1.648 64.850 63.200 0.002 0.000 1.265 54 S HN 1.474 nan 8.310 nan 0.000 0.584 55 A N 0.823 123.596 122.820 -0.078 0.000 2.301 55 A HA 0.715 5.036 4.320 0.002 0.000 0.298 55 A C 1.183 178.639 177.584 -0.214 0.000 1.185 55 A CA 0.162 52.109 52.037 -0.151 0.000 0.830 55 A CB 0.322 19.168 19.000 -0.256 0.000 1.112 55 A HN 1.324 nan 8.150 nan 0.000 0.508 56 A N 1.671 124.311 122.820 -0.300 0.000 1.948 56 A HA -0.208 4.113 4.320 0.002 0.000 0.220 56 A C 1.776 179.092 177.584 -0.448 0.000 1.177 56 A CA 1.887 53.629 52.037 -0.491 0.000 0.636 56 A CB -1.043 17.343 19.000 -1.024 0.000 0.815 56 A HN 1.116 nan 8.150 nan 0.000 0.449 57 H N -2.161 116.685 119.070 -0.373 0.000 2.567 57 H HA -0.017 4.540 4.556 0.002 0.000 0.276 57 H C 1.260 176.618 175.328 0.051 0.000 1.016 57 H CA 1.142 57.152 56.048 -0.063 0.000 1.186 57 H CB -0.561 29.259 29.762 0.097 0.000 1.351 57 H HN 0.415 nan 8.280 nan 0.000 0.605 58 c N 1.004 119.494 118.600 -0.183 0.000 2.626 58 c HA 0.051 4.623 4.570 0.002 0.000 0.266 58 c C 0.842 175.009 174.090 0.127 0.000 1.317 58 c CA -0.652 55.680 56.329 0.006 0.000 1.716 58 c CB -2.193 40.301 42.510 -0.027 0.000 1.819 58 c HN 0.568 nan 8.230 nan 0.000 0.578 59 Y N 3.145 123.436 120.300 -0.015 0.000 2.712 59 Y HA 0.199 4.750 4.550 0.003 0.000 0.333 59 Y C 0.466 176.340 175.900 -0.043 0.000 1.225 59 Y CA 0.955 59.051 58.100 -0.008 0.000 1.499 59 Y CB 0.103 38.548 38.460 -0.025 0.000 1.288 59 Y HN 0.246 nan 8.280 nan 0.000 0.575 60 K N 2.421 122.292 120.400 -0.881 0.000 2.509 60 K HA 0.250 4.571 4.320 0.002 0.000 0.266 60 K C 0.300 176.326 176.600 -0.956 0.000 0.987 60 K CA -0.121 55.688 56.287 -0.797 0.000 0.868 60 K CB 2.137 34.268 32.500 -0.615 0.000 1.421 60 K HN 0.591 nan 8.250 nan 0.000 0.444 61 S N 0.116 115.483 115.700 -0.554 0.000 2.503 61 S HA 0.062 4.533 4.470 0.002 0.000 0.217 61 S C 0.399 174.886 174.600 -0.188 0.000 0.999 61 S CA -0.162 57.842 58.200 -0.326 0.000 0.914 61 S CB 0.021 63.166 63.200 -0.092 0.000 0.782 61 S HN 0.469 nan 8.310 nan 0.000 0.520 62 R N 1.071 121.460 120.500 -0.185 0.000 2.437 62 R HA 0.696 5.038 4.340 0.002 0.000 0.310 62 R C -1.299 174.944 176.300 -0.094 0.000 0.955 62 R CA -0.466 55.567 56.100 -0.112 0.000 0.851 62 R CB 1.028 31.277 30.300 -0.086 0.000 1.161 62 R HN 0.257 nan 8.270 nan 0.000 0.446 63 I N 1.876 122.418 120.570 -0.046 0.000 2.569 63 I HA 0.227 4.399 4.170 0.002 0.000 0.290 63 I C -0.486 175.624 176.117 -0.011 0.000 1.088 63 I CA -0.814 60.499 61.300 0.021 0.000 1.047 63 I CB 2.807 40.839 38.000 0.052 0.000 1.237 63 I HN 0.456 nan 8.210 nan 0.000 0.421 64 Q N 4.803 124.591 119.800 -0.020 0.000 2.271 64 Q HA 0.501 4.842 4.340 0.002 0.000 0.258 64 Q C -1.394 174.549 176.000 -0.094 0.000 0.936 64 Q CA -0.672 55.094 55.803 -0.063 0.000 0.909 64 Q CB 2.100 30.773 28.738 -0.109 0.000 1.253 64 Q HN 0.499 nan 8.270 nan 0.000 0.440 65 V N 5.367 125.240 119.914 -0.068 0.000 2.408 65 V HA 0.327 4.449 4.120 0.002 0.000 0.267 65 V C -0.123 175.941 176.094 -0.049 0.000 1.047 65 V CA -0.239 62.025 62.300 -0.060 0.000 0.937 65 V CB 0.871 32.681 31.823 -0.022 0.000 0.999 65 V HN 0.713 nan 8.190 nan 0.000 0.472 66 R N 5.481 125.927 120.500 -0.090 0.000 2.246 66 R HA 0.616 4.958 4.340 0.002 0.000 0.332 66 R C -0.925 175.427 176.300 0.087 0.000 0.974 66 R CA -0.550 55.532 56.100 -0.030 0.000 0.837 66 R CB 1.163 31.274 30.300 -0.315 0.000 1.145 66 R HN 0.551 nan 8.270 nan 0.000 0.467 70 E N 0.013 120.341 120.200 0.214 0.000 2.383 70 E HA 0.351 4.702 4.350 0.002 0.000 0.264 70 E C 0.518 177.358 176.600 0.399 0.000 1.050 70 E CA -0.106 56.445 56.400 0.251 0.000 0.896 70 E CB 1.923 31.697 29.700 0.124 0.000 0.982 70 E HN 0.382 nan 8.360 nan 0.000 0.424 71 H N 1.294 120.506 119.070 0.237 0.000 2.176 71 H HA 0.112 4.670 4.556 0.002 0.000 0.228 71 H C -0.132 175.386 175.328 0.316 0.000 0.879 71 H CA 0.115 56.326 56.048 0.271 0.000 1.027 71 H CB 0.573 30.415 29.762 0.133 0.000 1.356 71 H HN 0.290 nan 8.280 nan 0.000 0.425 72 N N 1.589 120.339 118.700 0.083 0.000 2.457 72 N HA 0.090 4.832 4.740 0.002 0.000 0.250 72 N C 1.066 176.534 175.510 -0.070 0.000 0.982 72 N CA -0.107 52.928 53.050 -0.025 0.000 0.941 72 N CB 0.641 39.130 38.487 0.005 0.000 1.120 72 N HN 0.596 nan 8.380 nan 0.000 0.505 73 I N -0.496 119.941 120.570 -0.221 0.000 2.928 73 I HA 0.077 4.248 4.170 0.002 0.000 0.266 73 I C 0.271 176.276 176.117 -0.187 0.000 1.234 73 I CA 0.693 61.775 61.300 -0.363 0.000 1.483 73 I CB 0.135 37.694 38.000 -0.734 0.000 1.097 73 I HN 0.143 nan 8.210 nan 0.000 0.455 74 D N 1.284 121.617 120.400 -0.112 0.000 2.348 74 D HA 0.203 4.845 4.640 0.002 0.000 0.211 74 D C 0.459 176.747 176.300 -0.021 0.000 0.998 74 D CA 0.643 54.608 54.000 -0.060 0.000 0.873 74 D CB 1.022 41.797 40.800 -0.042 0.000 0.925 74 D HN 0.221 nan 8.370 nan 0.000 0.524 75 V N 1.236 121.147 119.914 -0.004 0.000 2.789 75 V HA 0.276 4.398 4.120 0.002 0.000 0.311 75 V C -0.117 176.000 176.094 0.037 0.000 1.073 75 V CA -0.859 61.452 62.300 0.018 0.000 0.921 75 V CB 3.052 34.887 31.823 0.020 0.000 1.009 75 V HN -0.090 nan 8.190 nan 0.000 0.426 76 L N 3.094 124.339 121.223 0.036 0.000 2.313 76 L HA 0.366 4.708 4.340 0.002 0.000 0.282 76 L C 0.963 177.841 176.870 0.013 0.000 1.092 76 L CA 0.313 55.171 54.840 0.029 0.000 0.831 76 L CB 1.089 43.150 42.059 0.003 0.000 1.159 76 L HN 0.808 nan 8.230 nan 0.000 0.442 77 E N 1.954 122.164 120.200 0.018 0.000 2.399 77 E HA 0.171 4.522 4.350 0.002 0.000 0.205 77 E C 1.160 177.763 176.600 0.005 0.000 0.906 77 E CA 0.560 56.975 56.400 0.026 0.000 0.998 77 E CB 0.746 30.482 29.700 0.060 0.000 1.002 77 E HN 0.977 nan 8.360 nan 0.000 0.501 78 G N 1.445 110.233 108.800 -0.020 0.000 2.192 78 G HA2 -0.220 3.742 3.960 0.002 0.000 0.193 78 G HA3 -0.220 3.742 3.960 0.002 0.000 0.193 78 G C 0.429 175.305 174.900 -0.040 0.000 0.999 78 G CA 0.109 45.183 45.100 -0.042 0.000 0.659 78 G HN 0.241 nan 8.290 nan 0.000 0.503 79 N N 0.401 119.090 118.700 -0.018 0.000 2.270 79 N HA 0.315 5.056 4.740 0.002 0.000 0.198 79 N C 0.239 175.741 175.510 -0.013 0.000 1.117 79 N CA -0.041 53.004 53.050 -0.009 0.000 0.845 79 N CB 0.441 38.939 38.487 0.018 0.000 0.980 79 N HN 0.460 nan 8.380 nan 0.000 0.486 80 E N 1.096 121.263 120.200 -0.055 0.000 2.343 80 E HA 0.208 4.560 4.350 0.002 0.000 0.269 80 E C -0.397 176.141 176.600 -0.104 0.000 1.047 80 E CA 0.020 56.400 56.400 -0.034 0.000 0.874 80 E CB 0.850 30.503 29.700 -0.078 0.000 1.033 80 E HN 0.122 nan 8.360 nan 0.000 0.409 81 Q N 1.652 121.467 119.800 0.025 0.000 2.330 81 Q HA 0.411 4.752 4.340 0.002 0.000 0.269 81 Q C -1.176 174.967 176.000 0.239 0.000 1.022 81 Q CA -0.717 55.096 55.803 0.017 0.000 0.796 81 Q CB 1.374 30.137 28.738 0.042 0.000 1.271 81 Q HN 0.361 nan 8.270 nan 0.000 0.450 82 F N 3.221 123.161 119.950 -0.017 0.000 2.388 82 F HA 0.545 5.073 4.527 0.002 0.000 0.358 82 F C -0.049 175.737 175.800 -0.024 0.000 1.122 82 F CA -1.277 56.709 58.000 -0.023 0.000 1.056 82 F CB 0.608 39.591 39.000 -0.028 0.000 1.155 82 F HN 0.333 nan 8.300 nan 0.000 0.461 83 I N 3.072 123.728 120.570 0.144 0.000 2.533 83 I HA 0.286 4.458 4.170 0.002 0.000 0.290 83 I C -0.428 175.698 176.117 0.015 0.000 1.056 83 I CA -0.668 60.667 61.300 0.059 0.000 1.057 83 I CB 2.169 40.186 38.000 0.029 0.000 1.240 83 I HN 0.444 nan 8.210 nan 0.000 0.423 84 N N 3.186 121.886 118.700 -0.000 0.000 2.530 84 N HA 0.502 5.244 4.740 0.002 0.000 0.277 84 N C -0.104 175.379 175.510 -0.044 0.000 1.168 84 N CA -0.478 52.560 53.050 -0.021 0.000 0.979 84 N CB 1.116 39.591 38.487 -0.019 0.000 1.141 84 N HN 0.715 nan 8.380 nan 0.000 0.459 85 A N 0.907 123.698 122.820 -0.049 0.000 2.440 85 A HA 0.418 4.740 4.320 0.002 0.000 0.251 85 A C 0.797 178.338 177.584 -0.070 0.000 1.089 85 A CA -0.109 51.887 52.037 -0.069 0.000 0.779 85 A CB 0.275 19.245 19.000 -0.050 0.000 1.022 85 A HN 0.847 nan 8.150 nan 0.000 0.492 86 A N 2.454 125.211 122.820 -0.105 0.000 1.993 86 A HA 0.338 4.659 4.320 0.002 0.000 0.207 86 A C 0.950 178.488 177.584 -0.077 0.000 1.224 86 A CA 0.832 52.814 52.037 -0.091 0.000 0.749 86 A CB 0.215 19.144 19.000 -0.118 0.000 0.884 86 A HN 0.689 nan 8.150 nan 0.000 0.467 87 K N -0.298 120.036 120.400 -0.110 0.000 2.464 87 K HA 0.690 5.011 4.320 0.002 0.000 0.253 87 K C -1.962 174.641 176.600 0.005 0.000 0.933 87 K CA -0.373 55.889 56.287 -0.042 0.000 0.801 87 K CB 2.108 34.569 32.500 -0.066 0.000 1.271 87 K HN 0.223 nan 8.250 nan 0.000 0.430 88 I N 4.620 125.248 120.570 0.097 0.000 2.439 88 I HA 0.406 4.578 4.170 0.002 0.000 0.285 88 I C -0.831 175.416 176.117 0.216 0.000 1.021 88 I CA -0.588 60.815 61.300 0.172 0.000 1.091 88 I CB 1.554 39.684 38.000 0.216 0.000 1.242 88 I HN 0.386 nan 8.210 nan 0.000 0.439 89 I N 5.598 126.311 120.570 0.238 0.000 2.439 89 I HA 0.282 4.453 4.170 0.002 0.000 0.283 89 I C 0.198 176.483 176.117 0.280 0.000 1.023 89 I CA -0.483 60.958 61.300 0.235 0.000 1.100 89 I CB 1.972 40.115 38.000 0.237 0.000 1.238 89 I HN 0.531 nan 8.210 nan 0.000 0.445 90 T N 1.131 115.797 114.554 0.185 0.000 2.922 90 T HA 0.270 4.621 4.350 0.002 0.000 0.285 90 T C 0.041 174.849 174.700 0.180 0.000 1.005 90 T CA -0.569 61.613 62.100 0.136 0.000 1.061 90 T CB 1.475 70.322 68.868 -0.036 0.000 1.007 90 T HN 0.441 nan 8.240 nan 0.000 0.502 91 H N 3.525 122.571 119.070 -0.040 0.000 2.928 91 H HA 0.116 4.673 4.556 0.002 0.000 0.338 91 H C -1.419 173.877 175.328 -0.053 0.000 1.047 91 H CA -1.560 54.319 56.048 -0.282 0.000 1.435 91 H CB 1.371 30.780 29.762 -0.587 0.000 1.428 91 H HN 0.475 nan 8.280 nan 0.000 0.590 92 P HA -0.082 nan 4.420 nan 0.000 0.226 92 P C -0.067 177.303 177.300 0.116 0.000 1.153 92 P CA 1.148 64.251 63.100 0.005 0.000 0.777 92 P CB 0.340 32.019 31.700 -0.035 0.000 0.794 93 N N -1.233 117.647 118.700 0.300 0.000 2.238 93 N HA 0.104 4.845 4.740 0.002 0.000 0.222 93 N C -0.151 175.453 175.510 0.156 0.000 1.133 93 N CA -0.594 52.576 53.050 0.201 0.000 0.854 93 N CB -0.246 38.350 38.487 0.181 0.000 1.041 93 N HN 0.010 nan 8.380 nan 0.000 0.510 94 F N 2.249 122.234 119.950 0.059 0.000 2.608 94 F HA 0.111 4.640 4.527 0.002 0.000 0.380 94 F C 0.180 175.962 175.800 -0.029 0.000 1.083 94 F CA -0.426 57.561 58.000 -0.022 0.000 1.266 94 F CB 0.329 39.323 39.000 -0.009 0.000 1.076 94 F HN -0.004 nan 8.300 nan 0.000 0.574 95 N N 4.281 122.526 118.700 -0.758 0.000 2.479 95 N HA 0.254 4.995 4.740 0.002 0.000 0.261 95 N C 0.858 175.754 175.510 -1.023 0.000 0.979 95 N CA 0.116 52.737 53.050 -0.715 0.000 0.930 95 N CB 1.544 39.821 38.487 -0.349 0.000 1.172 95 N HN 0.835 nan 8.380 nan 0.000 0.499 96 G N 2.950 111.188 108.800 -0.937 0.000 2.479 96 G HA2 -0.279 3.683 3.960 0.002 0.000 0.220 96 G HA3 -0.279 3.683 3.960 0.002 0.000 0.220 96 G C 1.173 175.871 174.900 -0.337 0.000 1.115 96 G CA 0.333 45.093 45.100 -0.567 0.000 0.757 96 G HN 0.678 nan 8.290 nan 0.000 0.560 97 N N 0.380 118.899 118.700 -0.302 0.000 2.148 97 N HA -0.117 4.625 4.740 0.002 0.000 0.186 97 N C 2.390 177.694 175.510 -0.342 0.000 1.031 97 N CA 1.879 54.774 53.050 -0.260 0.000 0.848 97 N CB -0.102 38.257 38.487 -0.213 0.000 1.005 97 N HN 0.364 nan 8.380 nan 0.000 0.427 98 T N -0.912 113.446 114.554 -0.327 0.000 3.067 98 T HA 0.154 4.506 4.350 0.002 0.000 0.261 98 T C 1.393 175.850 174.700 -0.404 0.000 1.110 98 T CA 0.150 62.049 62.100 -0.334 0.000 1.113 98 T CB -0.088 68.653 68.868 -0.212 0.000 0.917 98 T HN 0.341 nan 8.240 nan 0.000 0.499 99 L N 0.454 121.461 121.223 -0.361 0.000 4.367 99 L HA -0.176 4.165 4.340 0.002 0.000 0.424 99 L C 0.090 176.959 176.870 -0.001 0.000 1.152 99 L CA 0.412 55.147 54.840 -0.176 0.000 0.974 99 L CB -1.974 39.913 42.059 -0.288 0.000 2.012 99 L HN 0.383 nan 8.230 nan 0.000 0.922 100 D N 0.937 121.293 120.400 -0.073 0.000 2.399 100 D HA 0.193 4.835 4.640 0.002 0.000 0.241 100 D C 0.781 177.110 176.300 0.049 0.000 1.133 100 D CA 0.655 54.662 54.000 0.012 0.000 0.890 100 D CB 0.318 41.095 40.800 -0.039 0.000 1.201 100 D HN 0.312 nan 8.370 nan 0.000 0.432 101 N N 1.391 120.111 118.700 0.034 0.000 2.738 101 N HA -0.230 4.511 4.740 0.002 0.000 0.249 101 N C -1.278 174.221 175.510 -0.020 0.000 1.047 101 N CA 0.439 53.406 53.050 -0.139 0.000 0.707 101 N CB -0.734 37.534 38.487 -0.365 0.000 0.937 101 N HN 0.363 nan 8.380 nan 0.000 0.545 102 D N 1.222 121.655 120.400 0.056 0.000 2.508 102 D HA 0.440 5.082 4.640 0.002 0.000 0.224 102 D C -0.411 175.804 176.300 -0.141 0.000 1.171 102 D CA 0.109 54.147 54.000 0.063 0.000 1.006 102 D CB 0.084 41.030 40.800 0.244 0.000 1.073 102 D HN 0.465 nan 8.370 nan 0.000 0.513 103 I N 2.294 122.716 120.570 -0.246 0.000 2.842 103 I HA 0.419 4.590 4.170 0.002 0.000 0.297 103 I C -1.936 174.134 176.117 -0.078 0.000 1.380 103 I CA -0.856 60.320 61.300 -0.206 0.000 1.018 103 I CB 1.788 39.541 38.000 -0.412 0.000 1.311 103 I HN 0.206 nan 8.210 nan 0.000 0.439 104 M N 7.494 127.138 119.600 0.073 0.000 2.421 104 M HA 0.548 5.030 4.480 0.002 0.000 0.287 104 M C -2.306 174.156 176.300 0.271 0.000 1.183 104 M CA -0.523 54.889 55.300 0.186 0.000 0.916 104 M CB 2.231 34.883 32.600 0.088 0.000 1.701 104 M HN 0.507 nan 8.290 nan 0.000 0.470 105 L N 4.953 126.381 121.223 0.341 0.000 2.334 105 L HA 0.656 4.997 4.340 0.002 0.000 0.276 105 L C -1.151 175.919 176.870 0.334 0.000 1.014 105 L CA -0.784 54.257 54.840 0.335 0.000 0.815 105 L CB 2.143 44.383 42.059 0.302 0.000 1.268 105 L HN 0.690 nan 8.230 nan 0.000 0.428 106 I N 2.972 123.711 120.570 0.281 0.000 2.418 106 I HA 0.312 4.484 4.170 0.002 0.000 0.287 106 I C -0.225 175.806 176.117 -0.143 0.000 1.008 106 I CA -0.546 60.809 61.300 0.090 0.000 1.104 106 I CB 1.845 39.875 38.000 0.050 0.000 1.264 106 I HN 0.473 nan 8.210 nan 0.000 0.438 107 K N 6.946 127.016 120.400 -0.550 0.000 2.234 107 K HA 0.520 4.842 4.320 0.002 0.000 0.282 107 K C -0.686 175.613 176.600 -0.502 0.000 1.039 107 K CA -0.539 55.120 56.287 -1.046 0.000 0.928 107 K CB 0.912 32.591 32.500 -1.368 0.000 1.039 107 K HN 0.556 nan 8.250 nan 0.000 0.470 108 L N 2.685 123.658 121.223 -0.417 0.000 2.436 108 L HA 0.056 4.397 4.340 0.002 0.000 0.265 108 L C 1.693 178.445 176.870 -0.195 0.000 1.168 108 L CA -0.194 54.515 54.840 -0.219 0.000 0.815 108 L CB 1.357 43.328 42.059 -0.147 0.000 1.109 108 L HN 0.839 nan 8.230 nan 0.000 0.462 109 S N -0.851 114.778 115.700 -0.118 0.000 2.470 109 S HA 0.017 4.488 4.470 0.002 0.000 0.225 109 S C 0.608 175.164 174.600 -0.073 0.000 1.006 109 S CA 0.206 58.349 58.200 -0.094 0.000 0.934 109 S CB -0.041 63.122 63.200 -0.062 0.000 0.778 109 S HN 0.723 nan 8.310 nan 0.000 0.517 110 S N 0.760 116.424 115.700 -0.061 0.000 2.627 110 S HA 0.706 5.178 4.470 0.002 0.000 0.283 110 S C -3.438 171.136 174.600 -0.043 0.000 1.127 110 S CA -1.755 56.418 58.200 -0.046 0.000 0.863 110 S CB 1.171 64.356 63.200 -0.026 0.000 1.121 110 S HN 0.096 nan 8.310 nan 0.000 0.479 111 P HA 0.337 nan 4.420 nan 0.000 0.271 111 P C -0.351 176.950 177.300 0.002 0.000 1.216 111 P CA 0.013 63.106 63.100 -0.012 0.000 0.771 111 P CB 0.169 31.871 31.700 0.005 0.000 0.864 112 A N 3.516 126.343 122.820 0.013 0.000 2.498 112 A HA 0.282 4.604 4.320 0.002 0.000 0.239 112 A C 0.399 177.999 177.584 0.028 0.000 1.068 112 A CA 0.277 52.330 52.037 0.026 0.000 0.766 112 A CB -0.542 18.483 19.000 0.042 0.000 1.003 112 A HN 0.516 nan 8.150 nan 0.000 0.497 113 T N 4.062 118.631 114.554 0.024 0.000 2.743 113 T HA 0.415 4.766 4.350 0.002 0.000 0.293 113 T C -0.113 174.605 174.700 0.029 0.000 0.945 113 T CA -0.300 61.813 62.100 0.022 0.000 1.030 113 T CB 0.163 69.038 68.868 0.013 0.000 0.912 113 T HN 0.340 nan 8.240 nan 0.000 0.483 114 L N 5.192 126.434 121.223 0.032 0.000 2.326 114 L HA 0.574 4.915 4.340 0.002 0.000 0.278 114 L C 0.560 177.448 176.870 0.031 0.000 1.092 114 L CA -0.208 54.655 54.840 0.038 0.000 0.810 114 L CB 0.275 42.360 42.059 0.043 0.000 1.153 114 L HN 0.889 nan 8.230 nan 0.000 0.439 115 N N -0.830 117.889 118.700 0.032 0.000 3.496 115 N HA 0.129 4.871 4.740 0.002 0.000 0.331 115 N C 0.229 175.755 175.510 0.026 0.000 1.532 115 N CA 0.001 53.065 53.050 0.024 0.000 0.863 115 N CB 0.071 38.569 38.487 0.018 0.000 1.927 115 N HN 0.171 nan 8.380 nan 0.000 0.529 116 S N -1.669 114.042 115.700 0.019 0.000 2.489 116 S HA 0.140 4.612 4.470 0.002 0.000 0.228 116 S C 1.329 175.938 174.600 0.015 0.000 0.995 116 S CA 0.525 58.735 58.200 0.017 0.000 0.934 116 S CB -0.164 63.042 63.200 0.010 0.000 0.771 116 S HN 0.499 nan 8.310 nan 0.000 0.522 117 R N 0.104 120.614 120.500 0.017 0.000 2.335 117 R HA 0.454 4.795 4.340 0.002 0.000 0.210 117 R C -0.814 175.503 176.300 0.029 0.000 0.892 117 R CA 0.214 56.324 56.100 0.016 0.000 1.048 117 R CB 0.945 31.257 30.300 0.020 0.000 1.067 117 R HN 0.306 nan 8.270 nan 0.000 0.524 118 V N 0.275 120.212 119.914 0.038 0.000 2.567 118 V HA 0.804 4.925 4.120 0.002 0.000 0.298 118 V C -1.103 175.031 176.094 0.066 0.000 1.047 118 V CA -0.804 61.529 62.300 0.054 0.000 0.880 118 V CB 1.608 33.464 31.823 0.054 0.000 1.009 118 V HN 0.130 nan 8.190 nan 0.000 0.429 119 A N 2.980 125.855 122.820 0.092 0.000 2.604 119 A HA 0.908 5.230 4.320 0.002 0.000 0.295 119 A C -0.255 177.422 177.584 0.155 0.000 1.067 119 A CA -0.228 51.875 52.037 0.109 0.000 0.683 119 A CB 1.932 20.995 19.000 0.105 0.000 1.281 119 A HN 0.941 nan 8.150 nan 0.000 0.407 120 T N -1.237 113.394 114.554 0.128 0.000 2.899 120 T HA 0.614 4.966 4.350 0.002 0.000 0.284 120 T C -0.082 174.674 174.700 0.093 0.000 1.004 120 T CA -0.437 61.736 62.100 0.121 0.000 1.043 120 T CB 1.380 70.296 68.868 0.081 0.000 1.013 120 T HN 1.774 nan 8.240 nan 0.000 0.518 121 V N 1.605 121.528 119.914 0.015 0.000 2.581 121 V HA 0.553 4.674 4.120 0.002 0.000 0.303 121 V C 0.098 176.137 176.094 -0.092 0.000 1.041 121 V CA -0.639 61.570 62.300 -0.152 0.000 0.907 121 V CB 1.906 33.404 31.823 -0.541 0.000 0.994 121 V HN 1.183 nan 8.190 nan 0.000 0.442 122 S N 6.399 122.048 115.700 -0.084 0.000 2.576 122 S HA 0.430 4.902 4.470 0.002 0.000 0.276 122 S C -0.041 174.529 174.600 -0.050 0.000 1.339 122 S CA -0.372 57.800 58.200 -0.047 0.000 1.039 122 S CB 0.687 63.866 63.200 -0.035 0.000 0.902 122 S HN 0.647 nan 8.310 nan 0.000 0.516 123 L N 3.211 124.421 121.223 -0.022 0.000 2.472 123 L HA 0.304 4.645 4.340 0.002 0.000 0.260 123 L C -1.963 174.903 176.870 -0.006 0.000 1.209 123 L CA -1.938 52.899 54.840 -0.005 0.000 0.817 123 L CB 0.143 42.208 42.059 0.011 0.000 1.106 123 L HN 0.360 nan 8.230 nan 0.000 0.479 124 P HA 0.243 nan 4.420 nan 0.000 0.280 124 P C -0.791 176.511 177.300 0.003 0.000 1.244 124 P CA -0.381 62.719 63.100 0.001 0.000 0.784 124 P CB 0.885 32.592 31.700 0.012 0.000 0.913 128 c N 1.604 120.202 118.600 -0.003 0.000 2.563 128 c HA 0.879 5.451 4.570 0.002 0.000 0.358 128 c C 1.331 175.415 174.090 -0.009 0.000 1.336 128 c CA 0.283 56.610 56.329 -0.003 0.000 2.454 128 c CB 0.097 42.605 42.510 -0.003 0.000 2.448 128 c HN 1.110 nan 8.230 nan 0.000 0.670 129 A N 0.839 123.651 122.820 -0.013 0.000 2.303 129 A HA 0.723 5.045 4.320 0.002 0.000 0.317 129 A C 0.252 177.823 177.584 -0.021 0.000 1.149 129 A CA -0.034 51.990 52.037 -0.021 0.000 0.822 129 A CB 0.324 19.305 19.000 -0.032 0.000 1.131 129 A HN 1.292 nan 8.150 nan 0.000 0.493 133 G N 0.808 109.579 108.800 -0.048 0.000 2.195 133 G HA2 -0.101 3.861 3.960 0.002 0.000 0.246 133 G HA3 -0.101 3.861 3.960 0.002 0.000 0.246 133 G C 0.483 175.353 174.900 -0.049 0.000 0.984 133 G CA 0.618 45.690 45.100 -0.047 0.000 0.633 133 G HN 1.708 nan 8.290 nan 0.000 0.525 134 T N 1.347 115.871 114.554 -0.051 0.000 2.853 134 T HA 0.395 4.747 4.350 0.002 0.000 0.298 134 T C 0.389 175.052 174.700 -0.061 0.000 0.978 134 T CA 0.559 62.630 62.100 -0.047 0.000 1.152 134 T CB 1.512 70.353 68.868 -0.046 0.000 0.914 134 T HN 0.495 nan 8.240 nan 0.000 0.539 135 E N 1.820 121.993 120.200 -0.044 0.000 2.338 135 E HA 0.336 4.687 4.350 0.002 0.000 0.272 135 E C -0.756 175.818 176.600 -0.043 0.000 1.029 135 E CA -0.639 55.736 56.400 -0.042 0.000 0.872 135 E CB 0.408 30.103 29.700 -0.008 0.000 1.015 135 E HN 0.663 nan 8.360 nan 0.000 0.417 136 c N 3.183 121.749 118.600 -0.057 0.000 3.108 136 c HA 0.569 5.140 4.570 0.002 0.000 0.321 136 c C -1.058 173.018 174.090 -0.023 0.000 1.357 136 c CA -0.949 55.347 56.329 -0.055 0.000 1.562 136 c CB 1.090 43.531 42.510 -0.115 0.000 2.003 136 c HN 0.764 nan 8.230 nan 0.000 0.460 137 L N 1.770 122.990 121.223 -0.006 0.000 2.333 137 L HA 0.761 5.102 4.340 0.002 0.000 0.280 137 L C -0.914 175.956 176.870 0.000 0.000 1.004 137 L CA -0.113 54.740 54.840 0.021 0.000 0.820 137 L CB 0.686 42.783 42.059 0.063 0.000 1.247 137 L HN 0.586 nan 8.230 nan 0.000 0.416 138 I N 3.828 124.388 120.570 -0.018 0.000 2.530 138 I HA 0.659 4.830 4.170 0.002 0.000 0.297 138 I C -0.399 175.684 176.117 -0.056 0.000 1.011 138 I CA -0.361 60.929 61.300 -0.017 0.000 1.107 138 I CB 2.084 40.083 38.000 -0.002 0.000 1.285 138 I HN 0.735 nan 8.210 nan 0.000 0.436 139 S N 3.092 118.756 115.700 -0.061 0.000 2.546 139 S HA 0.999 5.470 4.470 0.002 0.000 0.274 139 S C -0.560 173.923 174.600 -0.195 0.000 1.121 139 S CA -0.711 57.381 58.200 -0.179 0.000 0.887 139 S CB 2.373 65.439 63.200 -0.223 0.000 1.094 139 S HN 1.157 nan 8.310 nan 0.000 0.474 140 G N 0.154 108.746 108.800 -0.347 0.000 2.313 140 G HA2 0.392 4.354 3.960 0.002 0.000 0.296 140 G HA3 0.392 4.354 3.960 0.002 0.000 0.296 140 G C -1.544 173.126 174.900 -0.383 0.000 1.356 140 G CA -0.812 44.096 45.100 -0.320 0.000 0.833 140 G HN 0.640 nan 8.290 nan 0.000 0.552 141 W N 1.447 122.690 121.300 -0.094 0.000 2.937 141 W HA 0.425 5.086 4.660 0.002 0.000 0.435 141 W C 0.962 177.466 176.519 -0.024 0.000 0.912 141 W CA -0.179 57.056 57.345 -0.183 0.000 2.209 141 W CB 0.862 30.007 29.460 -0.524 0.000 1.144 141 W HN 0.807 nan 8.180 nan 0.000 0.762 142 G N 1.079 109.997 108.800 0.197 0.000 2.588 142 G HA2 -0.046 3.916 3.960 0.002 0.000 0.278 142 G HA3 -0.046 3.916 3.960 0.002 0.000 0.278 142 G C 0.053 174.878 174.900 -0.125 0.000 1.307 142 G CA -0.433 44.769 45.100 0.170 0.000 1.016 142 G HN -0.056 nan 8.290 nan 0.000 0.503 143 N N -0.728 117.731 118.700 -0.403 0.000 2.407 143 N HA 0.024 4.765 4.740 0.002 0.000 0.250 143 N C 1.468 176.816 175.510 -0.270 0.000 1.236 143 N CA 0.747 53.417 53.050 -0.633 0.000 0.879 143 N CB 1.044 39.205 38.487 -0.544 0.000 1.088 143 N HN 0.475 nan 8.380 nan 0.000 0.450 144 T N -0.871 113.548 114.554 -0.226 0.000 3.054 144 T HA 0.252 4.603 4.350 0.002 0.000 0.255 144 T C 0.267 174.918 174.700 -0.082 0.000 1.035 144 T CA 0.141 62.172 62.100 -0.116 0.000 0.941 144 T CB 0.211 69.028 68.868 -0.085 0.000 1.026 144 T HN 0.323 nan 8.240 nan 0.000 0.533 145 K N 1.438 121.781 120.400 -0.095 0.000 2.323 145 K HA 0.555 4.876 4.320 0.002 0.000 0.259 145 K C 0.493 177.067 176.600 -0.043 0.000 0.947 145 K CA -0.490 55.765 56.287 -0.054 0.000 0.819 145 K CB 1.956 34.431 32.500 -0.042 0.000 1.109 145 K HN -0.016 nan 8.250 nan 0.000 0.429 146 S N 0.882 116.569 115.700 -0.022 0.000 2.380 146 S HA -0.117 4.354 4.470 0.002 0.000 0.217 146 S C 0.619 175.215 174.600 -0.007 0.000 1.036 146 S CA 0.886 59.081 58.200 -0.009 0.000 1.050 146 S CB -0.078 63.123 63.200 0.001 0.000 1.016 146 S HN 0.554 nan 8.310 nan 0.000 0.419 147 S N 1.437 117.136 115.700 -0.003 0.000 2.488 147 S HA 0.515 4.987 4.470 0.002 0.000 0.278 147 S C 0.777 175.378 174.600 0.002 0.000 1.259 147 S CA 0.111 58.312 58.200 0.002 0.000 1.061 147 S CB 0.045 63.248 63.200 0.005 0.000 0.910 147 S HN 0.889 nan 8.310 nan 0.000 0.491 148 G N 3.552 112.357 108.800 0.009 0.000 2.752 148 G HA2 -0.157 3.805 3.960 0.002 0.000 0.234 148 G HA3 -0.157 3.805 3.960 0.002 0.000 0.234 148 G C -0.031 174.875 174.900 0.011 0.000 1.367 148 G CA -0.262 44.848 45.100 0.017 0.000 0.879 148 G HN 0.752 nan 8.290 nan 0.000 0.563 149 S N -1.647 114.072 115.700 0.032 0.000 2.801 149 S HA 0.890 5.362 4.470 0.002 0.000 0.312 149 S C 0.171 174.772 174.600 0.001 0.000 1.112 149 S CA 0.721 58.930 58.200 0.015 0.000 0.943 149 S CB 1.697 64.994 63.200 0.163 0.000 1.269 149 S HN 2.183 nan 8.310 nan 0.000 0.558 150 S N 0.698 116.377 115.700 -0.035 0.000 2.368 150 S HA 0.114 4.585 4.470 0.002 0.000 0.249 150 S C -2.162 172.393 174.600 -0.075 0.000 0.630 150 S CA -0.517 57.696 58.200 0.020 0.000 0.773 150 S CB -1.010 62.186 63.200 -0.006 0.000 1.273 150 S HN 0.531 nan 8.310 nan 0.000 0.458 151 Y N 4.354 124.679 120.300 0.041 0.000 2.436 151 Y HA 0.406 4.957 4.550 0.002 0.000 0.343 151 Y C -1.388 174.537 175.900 0.042 0.000 1.008 151 Y CA -1.242 56.890 58.100 0.053 0.000 1.241 151 Y CB 0.532 39.031 38.460 0.065 0.000 1.153 151 Y HN 0.428 nan 8.280 nan 0.000 0.521 152 P HA 0.131 nan 4.420 nan 0.000 0.274 152 P C 0.182 177.566 177.300 0.140 0.000 1.231 152 P CA -0.194 62.966 63.100 0.101 0.000 0.790 152 P CB 1.666 33.400 31.700 0.057 0.000 0.951 153 S N 0.384 116.134 115.700 0.082 0.000 2.371 153 S HA 0.046 4.517 4.470 0.002 0.000 0.224 153 S C 0.966 175.630 174.600 0.107 0.000 1.029 153 S CA 0.578 58.805 58.200 0.046 0.000 0.978 153 S CB -0.367 62.836 63.200 0.004 0.000 0.833 153 S HN 0.359 nan 8.310 nan 0.000 0.466 154 L N 1.884 123.136 121.223 0.049 0.000 2.325 154 L HA 0.450 4.791 4.340 0.002 0.000 0.279 154 L C -0.323 176.472 176.870 -0.124 0.000 1.054 154 L CA -0.881 53.880 54.840 -0.132 0.000 0.804 154 L CB 0.745 42.687 42.059 -0.195 0.000 1.200 154 L HN 0.143 nan 8.230 nan 0.000 0.436 155 L N 3.154 124.194 121.223 -0.304 0.000 2.499 155 L HA 0.061 4.403 4.340 0.002 0.000 0.273 155 L C -0.059 176.558 176.870 -0.420 0.000 1.195 155 L CA 0.684 55.092 54.840 -0.721 0.000 0.882 155 L CB 0.127 41.798 42.059 -0.646 0.000 1.133 155 L HN 0.502 nan 8.230 nan 0.000 0.483 156 Q N 4.145 123.667 119.800 -0.464 0.000 2.257 156 Q HA 0.464 4.806 4.340 0.002 0.000 0.262 156 Q C -0.938 174.819 176.000 -0.405 0.000 0.997 156 Q CA -0.425 55.172 55.803 -0.343 0.000 0.873 156 Q CB 1.978 30.569 28.738 -0.245 0.000 1.312 156 Q HN 0.720 nan 8.270 nan 0.000 0.450 157 c N 1.392 119.660 118.600 -0.553 0.000 2.779 157 c HA 0.794 5.366 4.570 0.002 0.000 0.314 157 c C -0.999 172.744 174.090 -0.578 0.000 1.231 157 c CA -0.591 55.360 56.329 -0.630 0.000 1.652 157 c CB 1.753 43.713 42.510 -0.918 0.000 2.198 157 c HN 0.770 nan 8.230 nan 0.000 0.483 158 L N 2.557 123.636 121.223 -0.239 0.000 2.639 158 L HA 0.453 4.794 4.340 0.002 0.000 0.264 158 L C -0.986 175.946 176.870 0.104 0.000 0.948 158 L CA -0.131 54.708 54.840 -0.001 0.000 0.912 158 L CB 0.914 42.992 42.059 0.033 0.000 1.294 158 L HN 0.636 nan 8.230 nan 0.000 0.412 159 K N 3.913 124.444 120.400 0.219 0.000 2.234 159 K HA 0.875 5.197 4.320 0.002 0.000 0.282 159 K C -0.686 176.045 176.600 0.219 0.000 1.039 159 K CA -0.115 56.281 56.287 0.182 0.000 0.928 159 K CB 1.494 34.111 32.500 0.194 0.000 1.039 159 K HN 0.728 nan 8.250 nan 0.000 0.470 160 A N 4.121 126.971 122.820 0.050 0.000 2.604 160 A HA 0.590 4.911 4.320 0.002 0.000 0.295 160 A C -2.865 174.570 177.584 -0.248 0.000 1.067 160 A CA -1.424 50.512 52.037 -0.168 0.000 0.683 160 A CB 1.611 20.480 19.000 -0.218 0.000 1.281 160 A HN 0.448 nan 8.150 nan 0.000 0.407 161 P HA 0.427 nan 4.420 nan 0.000 0.290 161 P C -0.396 176.765 177.300 -0.232 0.000 1.275 161 P CA -0.295 62.661 63.100 -0.240 0.000 0.841 161 P CB 1.373 32.944 31.700 -0.214 0.000 1.042 162 V N 4.122 123.939 119.914 -0.161 0.000 2.493 162 V HA -0.033 4.088 4.120 0.002 0.000 0.292 162 V C 1.029 177.061 176.094 -0.104 0.000 1.016 162 V CA 0.383 62.605 62.300 -0.130 0.000 1.097 162 V CB -0.571 31.196 31.823 -0.094 0.000 0.947 162 V HN 0.361 nan 8.190 nan 0.000 0.479 163 L N 4.717 125.887 121.223 -0.089 0.000 2.399 163 L HA 0.408 4.750 4.340 0.002 0.000 0.266 163 L C 0.979 177.830 176.870 -0.033 0.000 1.114 163 L CA -0.222 54.581 54.840 -0.062 0.000 0.804 163 L CB 1.606 43.639 42.059 -0.045 0.000 1.146 163 L HN 0.830 nan 8.230 nan 0.000 0.451 164 S N 0.600 116.286 115.700 -0.023 0.000 2.589 164 S HA -0.004 4.468 4.470 0.002 0.000 0.265 164 S C 0.858 175.459 174.600 0.002 0.000 1.342 164 S CA -0.383 57.811 58.200 -0.010 0.000 1.005 164 S CB 0.706 63.901 63.200 -0.007 0.000 0.909 164 S HN 0.656 nan 8.310 nan 0.000 0.555 165 N N 1.581 120.285 118.700 0.006 0.000 2.036 165 N HA -0.170 4.572 4.740 0.002 0.000 0.195 165 N C 2.142 177.666 175.510 0.023 0.000 1.037 165 N CA 2.030 55.090 53.050 0.017 0.000 0.855 165 N CB -0.923 37.572 38.487 0.013 0.000 1.033 165 N HN 0.832 nan 8.380 nan 0.000 0.423 166 S N -1.033 114.676 115.700 0.015 0.000 2.365 166 S HA -0.116 4.356 4.470 0.002 0.000 0.225 166 S C 2.148 176.758 174.600 0.017 0.000 1.039 166 S CA 1.863 60.072 58.200 0.015 0.000 1.033 166 S CB -0.751 62.454 63.200 0.008 0.000 0.887 166 S HN 0.234 nan 8.310 nan 0.000 0.447 167 S N -0.317 115.390 115.700 0.013 0.000 2.428 167 S HA -0.013 4.458 4.470 0.002 0.000 0.230 167 S C 2.041 176.656 174.600 0.026 0.000 1.014 167 S CA 0.790 58.997 58.200 0.010 0.000 0.957 167 S CB -0.757 62.445 63.200 0.002 0.000 0.784 167 S HN 0.764 nan 8.310 nan 0.000 0.499 168 c N 1.584 120.210 118.600 0.043 0.000 2.500 168 c HA 0.141 4.712 4.570 0.002 0.000 0.279 168 c C 2.416 176.583 174.090 0.129 0.000 1.288 168 c CA 0.632 57.013 56.329 0.087 0.000 1.710 168 c CB -0.912 41.636 42.510 0.064 0.000 2.052 168 c HN 0.517 nan 8.230 nan 0.000 0.488 169 K N 1.161 121.615 120.400 0.089 0.000 2.148 169 K HA -0.102 4.220 4.320 0.002 0.000 0.204 169 K C 2.187 178.832 176.600 0.075 0.000 1.050 169 K CA 1.715 58.060 56.287 0.098 0.000 0.942 169 K CB -0.239 32.301 32.500 0.067 0.000 0.724 169 K HN 0.672 nan 8.250 nan 0.000 0.446 170 S N 0.326 116.048 115.700 0.036 0.000 2.423 170 S HA -0.076 4.396 4.470 0.002 0.000 0.231 170 S C 1.942 176.519 174.600 -0.038 0.000 1.014 170 S CA 1.303 59.505 58.200 0.003 0.000 0.965 170 S CB -0.097 63.100 63.200 -0.005 0.000 0.785 170 S HN 0.058 nan 8.310 nan 0.000 0.495 171 S N 0.144 115.806 115.700 -0.064 0.000 2.406 171 S HA 0.120 4.591 4.470 0.002 0.000 0.228 171 S C -0.242 174.105 174.600 -0.422 0.000 1.020 171 S CA 0.624 58.665 58.200 -0.265 0.000 0.965 171 S CB -0.283 62.724 63.200 -0.321 0.000 0.798 171 S HN 0.740 nan 8.310 nan 0.000 0.488 172 Y N 0.757 121.075 120.300 0.031 0.000 2.477 172 Y HA 0.353 4.904 4.550 0.002 0.000 0.340 172 Y C -2.894 173.052 175.900 0.075 0.000 0.987 172 Y CA -2.965 55.182 58.100 0.079 0.000 1.127 172 Y CB 0.282 38.837 38.460 0.159 0.000 1.139 172 Y HN 0.016 nan 8.280 nan 0.000 0.637 173 P HA 0.092 nan 4.420 nan 0.000 0.264 173 P C 1.104 178.462 177.300 0.097 0.000 1.193 173 P CA 1.420 64.573 63.100 0.088 0.000 0.763 173 P CB 0.906 32.628 31.700 0.037 0.000 0.810 174 G N 3.175 112.025 108.800 0.083 0.000 2.168 174 G HA2 -0.324 3.637 3.960 0.002 0.000 0.263 174 G HA3 -0.324 3.637 3.960 0.002 0.000 0.263 174 G C 0.682 175.631 174.900 0.081 0.000 0.977 174 G CA 0.321 45.460 45.100 0.065 0.000 0.659 174 G HN 0.594 nan 8.290 nan 0.000 0.533 175 Q N -0.903 118.983 119.800 0.144 0.000 2.214 175 Q HA 0.349 4.691 4.340 0.002 0.000 0.229 175 Q C 0.570 176.695 176.000 0.208 0.000 0.835 175 Q CA -0.170 55.724 55.803 0.153 0.000 0.953 175 Q CB 1.053 29.937 28.738 0.244 0.000 1.131 175 Q HN 0.503 nan 8.270 nan 0.000 0.501 176 I N 2.668 123.354 120.570 0.195 0.000 2.304 176 I HA 0.160 4.332 4.170 0.002 0.000 0.291 176 I C 0.814 176.999 176.117 0.114 0.000 1.018 176 I CA 0.071 61.477 61.300 0.177 0.000 1.260 176 I CB 0.770 38.855 38.000 0.141 0.000 1.390 176 I HN 0.050 nan 8.210 nan 0.000 0.475 177 T N 1.521 116.142 114.554 0.111 0.000 2.910 177 T HA 0.441 4.793 4.350 0.002 0.000 0.279 177 T C 1.261 175.995 174.700 0.058 0.000 0.989 177 T CA -0.314 61.826 62.100 0.067 0.000 0.968 177 T CB 1.617 70.517 68.868 0.054 0.000 1.135 177 T HN 0.663 nan 8.240 nan 0.000 0.562 178 G N 0.080 108.899 108.800 0.032 0.000 2.708 178 G HA2 -0.040 3.921 3.960 0.002 0.000 0.210 178 G HA3 -0.040 3.921 3.960 0.002 0.000 0.210 178 G C 0.812 175.725 174.900 0.020 0.000 1.141 178 G CA -0.166 44.945 45.100 0.019 0.000 0.788 178 G HN 0.744 nan 8.290 nan 0.000 0.531 179 N N 0.296 119.026 118.700 0.049 0.000 2.321 179 N HA 0.260 5.002 4.740 0.002 0.000 0.242 179 N C -0.164 175.436 175.510 0.149 0.000 1.141 179 N CA 0.186 53.294 53.050 0.096 0.000 0.864 179 N CB 0.604 39.181 38.487 0.151 0.000 1.100 179 N HN 0.297 nan 8.380 nan 0.000 0.510 180 M N 0.996 120.664 119.600 0.112 0.000 2.446 180 M HA 0.511 4.992 4.480 0.002 0.000 0.294 180 M C -0.831 175.515 176.300 0.076 0.000 1.158 180 M CA -0.796 54.571 55.300 0.113 0.000 0.899 180 M CB 2.884 35.560 32.600 0.126 0.000 1.687 180 M HN -0.070 nan 8.290 nan 0.000 0.455 181 I N -1.551 119.066 120.570 0.079 0.000 2.785 181 I HA 0.709 4.880 4.170 0.002 0.000 0.302 181 I C -1.060 175.100 176.117 0.072 0.000 1.069 181 I CA -0.707 60.627 61.300 0.057 0.000 1.045 181 I CB 2.039 40.063 38.000 0.040 0.000 1.236 181 I HN 0.567 nan 8.210 nan 0.000 0.429 182 c N 3.945 122.571 118.600 0.042 0.000 2.350 182 c HA 0.692 5.264 4.570 0.002 0.000 0.348 182 c C 0.231 174.331 174.090 0.017 0.000 1.260 182 c CA -0.319 56.047 56.329 0.062 0.000 1.966 182 c CB 0.928 43.464 42.510 0.045 0.000 2.380 182 c HN 0.577 nan 8.230 nan 0.000 0.535 183 V N 4.530 124.467 119.914 0.038 0.000 2.380 183 V HA 0.355 4.476 4.120 0.002 0.000 0.272 183 V C -0.891 175.140 176.094 -0.104 0.000 1.011 183 V CA -0.180 62.026 62.300 -0.158 0.000 0.826 183 V CB -0.044 31.494 31.823 -0.475 0.000 1.040 183 V HN 0.713 nan 8.190 nan 0.000 0.441 184 F N 3.390 123.361 119.950 0.036 0.000 2.444 184 F HA 0.504 5.033 4.527 0.003 0.000 0.342 184 F C 1.102 176.916 175.800 0.023 0.000 1.121 184 F CA -0.699 57.316 58.000 0.025 0.000 0.997 184 F CB 1.856 40.870 39.000 0.022 0.000 1.130 184 F HN 0.216 nan 8.300 nan 0.000 0.454 185 L N 1.633 122.957 121.223 0.169 0.000 2.291 185 L HA -0.147 4.195 4.340 0.002 0.000 0.214 185 L C 1.566 178.488 176.870 0.086 0.000 1.120 185 L CA 0.920 55.815 54.840 0.093 0.000 0.799 185 L CB -0.392 41.698 42.059 0.052 0.000 0.925 185 L HN 0.677 nan 8.230 nan 0.000 0.446 186 Q N 0.479 120.345 119.800 0.109 0.000 2.488 186 Q HA 0.175 4.517 4.340 0.002 0.000 0.211 186 Q C 0.899 176.932 176.000 0.056 0.000 0.967 186 Q CA 0.603 56.446 55.803 0.065 0.000 0.926 186 Q CB -0.142 28.624 28.738 0.046 0.000 0.992 186 Q HN 0.362 nan 8.270 nan 0.000 0.506 187 G N 1.747 110.600 108.800 0.088 0.000 3.445 187 G HA2 -0.258 3.703 3.960 0.002 0.000 0.634 187 G HA3 -0.258 3.703 3.960 0.002 0.000 0.634 187 G C -1.014 173.906 174.900 0.033 0.000 0.909 187 G CA -0.285 44.857 45.100 0.071 0.000 0.740 187 G HN 0.239 nan 8.290 nan 0.000 0.441 188 K N 0.519 120.930 120.400 0.018 0.000 6.958 188 K HA -0.026 4.295 4.320 0.002 0.000 0.740 188 K C -0.235 176.482 176.600 0.196 0.000 2.386 188 K CA 1.622 57.951 56.287 0.070 0.000 1.731 188 K CB -0.164 32.318 32.500 -0.030 0.000 1.907 188 K HN 1.065 nan 8.250 nan 0.000 0.304 189 D N -0.210 120.274 120.400 0.140 0.000 2.769 189 D HA 0.310 4.951 4.640 0.002 0.000 0.309 189 D C -1.069 175.301 176.300 0.116 0.000 1.315 189 D CA 0.145 54.241 54.000 0.159 0.000 0.780 189 D CB 1.164 42.041 40.800 0.128 0.000 1.312 189 D HN 0.302 nan 8.370 nan 0.000 0.437 190 S N -0.575 115.206 115.700 0.136 0.000 2.693 190 S HA 0.793 5.264 4.470 0.002 0.000 0.276 190 S C -0.000 174.635 174.600 0.059 0.000 1.192 190 S CA -0.466 57.794 58.200 0.101 0.000 0.994 190 S CB 1.526 64.818 63.200 0.153 0.000 1.012 190 S HN 0.700 nan 8.310 nan 0.000 0.550 191 c N -0.221 118.410 118.600 0.053 0.000 3.316 191 c HA 0.553 5.125 4.570 0.002 0.000 0.360 191 c C -1.230 172.913 174.090 0.087 0.000 1.560 191 c CA -0.484 55.871 56.329 0.044 0.000 1.229 191 c CB 0.975 43.485 42.510 -0.000 0.000 1.823 191 c HN 1.010 nan 8.230 nan 0.000 0.440 192 Q N 0.741 120.606 119.800 0.107 0.000 2.310 192 Q HA 0.384 4.726 4.340 0.002 0.000 0.315 192 Q C 1.091 177.254 176.000 0.271 0.000 1.081 192 Q CA 2.259 58.176 55.803 0.190 0.000 0.981 192 Q CB -0.060 28.810 28.738 0.219 0.000 1.184 192 Q HN 1.591 nan 8.270 nan 0.000 0.389 193 G N 2.580 111.563 108.800 0.306 0.000 2.299 193 G HA2 -0.276 3.686 3.960 0.002 0.000 0.237 193 G HA3 -0.276 3.686 3.960 0.002 0.000 0.237 193 G C 0.600 175.712 174.900 0.352 0.000 1.027 193 G CA 0.238 45.573 45.100 0.392 0.000 0.619 193 G HN 0.631 nan 8.290 nan 0.000 0.513 194 D N 1.201 121.740 120.400 0.233 0.000 2.348 194 D HA 0.209 4.851 4.640 0.002 0.000 0.211 194 D C 1.386 177.775 176.300 0.147 0.000 0.998 194 D CA 0.750 54.859 54.000 0.182 0.000 0.873 194 D CB 0.067 40.940 40.800 0.122 0.000 0.925 194 D HN 0.382 nan 8.370 nan 0.000 0.524 195 S N -0.534 115.250 115.700 0.140 0.000 2.558 195 S HA 0.294 4.765 4.470 0.002 0.000 0.291 195 S C 1.567 176.172 174.600 0.007 0.000 1.306 195 S CA 0.844 59.102 58.200 0.097 0.000 1.056 195 S CB 0.975 64.248 63.200 0.122 0.000 0.836 195 S HN 0.479 nan 8.310 nan 0.000 0.504 196 G N 2.029 110.828 108.800 -0.002 0.000 2.258 196 G HA2 -0.174 3.788 3.960 0.002 0.000 0.233 196 G HA3 -0.174 3.788 3.960 0.002 0.000 0.233 196 G C 0.412 175.342 174.900 0.050 0.000 1.006 196 G CA -0.040 45.048 45.100 -0.021 0.000 0.620 196 G HN 1.113 nan 8.290 nan 0.000 0.511 197 G N 0.732 109.586 108.800 0.090 0.000 2.588 197 G HA2 0.667 4.629 3.960 0.002 0.000 0.281 197 G HA3 0.667 4.629 3.960 0.002 0.000 0.281 197 G C -2.445 172.536 174.900 0.135 0.000 1.236 197 G CA -0.484 44.686 45.100 0.117 0.000 0.969 197 G HN 0.338 nan 8.290 nan 0.000 0.504 198 P HA 0.382 nan 4.420 nan 0.000 0.290 198 P C -0.921 176.431 177.300 0.087 0.000 1.275 198 P CA -0.521 62.656 63.100 0.129 0.000 0.841 198 P CB 2.150 33.981 31.700 0.219 0.000 1.042 199 V N 3.692 123.618 119.914 0.021 0.000 2.326 199 V HA 0.221 4.343 4.120 0.002 0.000 0.281 199 V C 0.210 176.261 176.094 -0.072 0.000 1.015 199 V CA -0.636 61.621 62.300 -0.073 0.000 0.823 199 V CB 1.718 33.409 31.823 -0.221 0.000 1.009 199 V HN 0.261 nan 8.190 nan 0.000 0.436 200 V N 4.263 124.145 119.914 -0.053 0.000 2.398 200 V HA 0.508 4.630 4.120 0.002 0.000 0.286 200 V C -0.182 175.878 176.094 -0.056 0.000 1.026 200 V CA -0.326 61.926 62.300 -0.080 0.000 0.868 200 V CB 1.648 33.410 31.823 -0.102 0.000 0.982 200 V HN 0.981 nan 8.190 nan 0.000 0.443 201 c N 4.058 122.620 118.600 -0.063 0.000 2.482 201 c HA 0.484 5.056 4.570 0.002 0.000 0.317 201 c C 0.531 174.599 174.090 -0.037 0.000 1.197 201 c CA -1.238 55.063 56.329 -0.047 0.000 1.432 201 c CB 0.876 43.351 42.510 -0.059 0.000 2.062 201 c HN 0.934 nan 8.230 nan 0.000 0.471 202 N N 1.652 120.338 118.700 -0.023 0.000 2.707 202 N HA -0.188 4.553 4.740 0.002 0.000 0.253 202 N C 1.085 176.582 175.510 -0.022 0.000 0.998 202 N CA 1.969 55.009 53.050 -0.017 0.000 0.751 202 N CB -1.064 37.412 38.487 -0.018 0.000 0.920 202 N HN 1.701 nan 8.380 nan 0.000 0.539 203 G N -1.726 107.057 108.800 -0.028 0.000 2.176 203 G HA2 -0.318 3.643 3.960 0.002 0.000 0.253 203 G HA3 -0.318 3.643 3.960 0.002 0.000 0.253 203 G C 0.019 174.877 174.900 -0.070 0.000 0.979 203 G CA 0.785 45.863 45.100 -0.037 0.000 0.641 203 G HN 0.579 nan 8.290 nan 0.000 0.530 210 Q N 2.842 122.622 119.800 -0.033 0.000 2.316 210 Q HA 0.494 4.835 4.340 0.002 0.000 0.235 210 Q C 0.474 176.483 176.000 0.015 0.000 0.863 210 Q CA 0.694 56.492 55.803 -0.008 0.000 0.939 210 Q CB 2.175 30.893 28.738 -0.033 0.000 1.108 210 Q HN 0.769 nan 8.270 nan 0.000 0.522 211 G N 0.495 109.297 108.800 0.004 0.000 2.619 211 G HA2 0.683 4.644 3.960 0.002 0.000 0.296 211 G HA3 0.683 4.644 3.960 0.002 0.000 0.296 211 G C -1.168 173.809 174.900 0.129 0.000 1.334 211 G CA -0.515 44.627 45.100 0.071 0.000 0.934 211 G HN -0.005 nan 8.290 nan 0.000 0.476 212 I N 0.775 121.463 120.570 0.197 0.000 2.474 212 I HA 0.258 4.429 4.170 0.002 0.000 0.294 212 I C 0.133 176.417 176.117 0.278 0.000 1.005 212 I CA -1.102 60.310 61.300 0.186 0.000 1.113 212 I CB 2.327 40.383 38.000 0.093 0.000 1.289 212 I HN 0.116 nan 8.210 nan 0.000 0.436 213 V N 5.023 125.092 119.914 0.259 0.000 2.509 213 V HA -0.023 4.099 4.120 0.002 0.000 0.297 213 V C 0.763 176.875 176.094 0.030 0.000 1.014 213 V CA 0.743 63.095 62.300 0.087 0.000 1.127 213 V CB 0.635 32.537 31.823 0.131 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 4.747 120.387 115.700 -0.099 0.000 3.526 214 S HA 0.362 4.834 4.470 0.002 0.000 0.222 214 S C -0.036 174.686 174.600 0.205 0.000 1.001 214 S CA 0.063 58.358 58.200 0.158 0.000 0.831 214 S CB 0.563 63.883 63.200 0.200 0.000 0.941 214 S HN 0.895 nan 8.310 nan 0.000 0.585 215 W N 0.210 121.390 121.300 -0.199 0.000 2.874 215 W HA 0.631 5.293 4.660 0.002 0.000 0.403 215 W C -0.550 175.857 176.519 -0.188 0.000 1.144 215 W CA -0.378 56.858 57.345 -0.182 0.000 1.175 215 W CB 0.344 29.697 29.460 -0.177 0.000 1.483 215 W HN 0.671 nan 8.180 nan 0.000 0.591 216 G N -0.305 108.623 108.800 0.212 0.000 2.338 216 G HA2 0.399 4.360 3.960 0.002 0.000 0.295 216 G HA3 0.399 4.360 3.960 0.002 0.000 0.295 216 G C -2.932 172.215 174.900 0.412 0.000 1.461 216 G CA -0.929 44.198 45.100 0.046 0.000 0.817 216 G HN 0.877 nan 8.290 nan 0.000 0.556 220 c N 1.403 120.014 118.600 0.019 0.000 3.359 220 c HA 0.731 5.303 4.570 0.002 0.000 0.194 220 c C -0.374 173.747 174.090 0.051 0.000 1.659 220 c CA -0.531 55.823 56.329 0.041 0.000 1.338 220 c CB -1.480 41.043 42.510 0.021 0.000 2.109 220 c HN 0.849 nan 8.230 nan 0.000 0.518 221 Q N -1.031 118.819 119.800 0.083 0.000 2.927 221 Q HA 0.179 4.521 4.340 0.002 0.000 0.217 221 Q C -1.240 174.804 176.000 0.073 0.000 1.015 221 Q CA -0.866 54.988 55.803 0.086 0.000 1.037 221 Q CB 0.455 29.268 28.738 0.126 0.000 2.023 221 Q HN 0.078 nan 8.270 nan 0.000 0.513 222 K N 2.318 122.750 120.400 0.054 0.000 2.530 222 K HA -0.045 4.276 4.320 0.002 0.000 0.280 222 K C 0.237 176.848 176.600 0.019 0.000 1.004 222 K CA 1.455 57.764 56.287 0.038 0.000 1.071 222 K CB -0.027 32.488 32.500 0.026 0.000 0.876 222 K HN 0.757 nan 8.250 nan 0.000 0.487 223 N N 2.524 121.228 118.700 0.008 0.000 2.753 223 N HA -0.195 4.546 4.740 0.002 0.000 0.251 223 N C -1.175 174.277 175.510 -0.097 0.000 1.097 223 N CA 1.060 54.087 53.050 -0.039 0.000 0.786 223 N CB -0.390 38.062 38.487 -0.058 0.000 1.137 223 N HN 0.629 nan 8.380 nan 0.000 0.566 224 K N 0.114 120.495 120.400 -0.031 0.000 2.827 224 K HA 0.263 4.584 4.320 0.002 0.000 0.186 224 K C -2.486 174.188 176.600 0.124 0.000 1.093 224 K CA -1.017 55.239 56.287 -0.051 0.000 0.993 224 K CB 2.292 34.826 32.500 0.057 0.000 1.199 224 K HN 0.062 nan 8.250 nan 0.000 0.598 225 P HA -0.008 nan 4.420 nan 0.000 0.271 225 P C 0.496 177.878 177.300 0.136 0.000 1.233 225 P CA -0.020 63.165 63.100 0.141 0.000 0.789 225 P CB 0.665 32.428 31.700 0.105 0.000 0.951 226 G N 0.170 109.030 108.800 0.101 0.000 2.491 226 G HA2 0.362 4.323 3.960 0.002 0.000 0.238 226 G HA3 0.362 4.323 3.960 0.002 0.000 0.238 226 G C -0.438 174.337 174.900 -0.209 0.000 1.277 226 G CA -0.347 44.700 45.100 -0.088 0.000 0.851 226 G HN 0.356 nan 8.290 nan 0.000 0.573 227 V N 2.063 121.551 119.914 -0.711 0.000 2.483 227 V HA 0.515 4.636 4.120 0.002 0.000 0.295 227 V C -0.845 174.793 176.094 -0.760 0.000 1.035 227 V CA -0.588 61.265 62.300 -0.746 0.000 0.896 227 V CB 1.121 32.009 31.823 -1.558 0.000 0.986 227 V HN 0.632 nan 8.190 nan 0.000 0.447 228 Y N 0.447 120.635 120.300 -0.187 0.000 2.512 228 Y HA 0.476 5.027 4.550 0.002 0.000 0.348 228 Y C 0.643 176.550 175.900 0.011 0.000 0.990 228 Y CA -0.844 57.224 58.100 -0.054 0.000 1.033 228 Y CB 1.980 40.417 38.460 -0.038 0.000 1.259 228 Y HN 0.536 nan 8.280 nan 0.000 0.461 229 T N 2.457 117.118 114.554 0.177 0.000 2.901 229 T HA 0.077 4.428 4.350 0.002 0.000 0.301 229 T C 0.035 174.844 174.700 0.181 0.000 1.012 229 T CA -0.492 61.698 62.100 0.151 0.000 1.135 229 T CB 0.196 69.092 68.868 0.046 0.000 0.936 229 T HN 0.389 nan 8.240 nan 0.000 0.539 230 K N 3.859 124.393 120.400 0.224 0.000 2.171 230 K HA 0.203 4.524 4.320 0.002 0.000 0.274 230 K C 0.974 177.733 176.600 0.265 0.000 1.110 230 K CA -0.312 56.090 56.287 0.192 0.000 0.952 230 K CB -0.171 32.411 32.500 0.137 0.000 1.309 230 K HN 0.377 nan 8.250 nan 0.000 0.414 231 V N 3.249 123.290 119.914 0.211 0.000 2.594 231 V HA -0.310 3.812 4.120 0.002 0.000 0.253 231 V C 2.183 178.415 176.094 0.230 0.000 1.069 231 V CA 1.764 64.218 62.300 0.257 0.000 1.082 231 V CB -0.920 30.988 31.823 0.142 0.000 0.680 231 V HN 0.995 nan 8.190 nan 0.000 0.469 232 c N -0.004 118.669 118.600 0.121 0.000 2.449 232 c HA 0.006 4.578 4.570 0.002 0.000 0.283 232 c C 2.091 176.192 174.090 0.019 0.000 1.453 232 c CA 0.217 56.584 56.329 0.063 0.000 1.779 232 c CB -1.717 40.810 42.510 0.028 0.000 1.779 232 c HN 0.562 nan 8.230 nan 0.000 0.546 233 N N -0.019 118.657 118.700 -0.039 0.000 2.467 233 N HA 0.062 4.803 4.740 0.002 0.000 0.184 233 N C 0.522 175.813 175.510 -0.365 0.000 1.106 233 N CA 0.865 53.756 53.050 -0.265 0.000 0.892 233 N CB -0.324 37.868 38.487 -0.490 0.000 0.969 233 N HN 0.758 nan 8.380 nan 0.000 0.454 234 Y N -1.035 119.322 120.300 0.096 0.000 2.557 234 Y HA 0.264 4.815 4.550 0.003 0.000 0.247 234 Y C 1.714 177.740 175.900 0.211 0.000 1.164 234 Y CA -0.263 57.947 58.100 0.185 0.000 1.218 234 Y CB 0.364 38.952 38.460 0.212 0.000 1.210 234 Y HN -0.200 nan 8.280 nan 0.000 0.529 235 V N 0.199 120.238 119.914 0.208 0.000 2.358 235 V HA -0.311 3.810 4.120 0.002 0.000 0.246 235 V C 1.677 177.836 176.094 0.109 0.000 1.047 235 V CA 2.265 64.647 62.300 0.138 0.000 1.035 235 V CB -0.496 31.370 31.823 0.071 0.000 0.658 235 V HN 0.542 nan 8.190 nan 0.000 0.452 236 N N -1.148 117.618 118.700 0.110 0.000 2.120 236 N HA -0.264 4.478 4.740 0.002 0.000 0.188 236 N C 1.702 177.283 175.510 0.117 0.000 1.024 236 N CA 1.681 54.782 53.050 0.085 0.000 0.852 236 N CB -0.250 38.285 38.487 0.080 0.000 1.003 236 N HN 0.677 nan 8.380 nan 0.000 0.424 237 W N 1.952 123.288 121.300 0.060 0.000 2.388 237 W HA 0.032 4.693 4.660 0.002 0.000 0.294 237 W C 1.650 178.174 176.519 0.009 0.000 1.212 237 W CA 0.796 58.179 57.345 0.064 0.000 1.271 237 W CB -0.213 29.362 29.460 0.193 0.000 1.126 237 W HN -0.036 nan 8.180 nan 0.000 0.535 238 I N 0.398 120.963 120.570 -0.009 0.000 2.202 238 I HA -0.320 3.851 4.170 0.002 0.000 0.242 238 I C 2.510 178.392 176.117 -0.390 0.000 1.091 238 I CA 1.674 62.807 61.300 -0.278 0.000 1.368 238 I CB -0.640 37.343 38.000 -0.027 0.000 1.058 238 I HN 0.011 nan 8.210 nan 0.000 0.410 239 Q N 0.631 120.296 119.800 -0.225 0.000 2.046 239 Q HA -0.240 4.101 4.340 0.002 0.000 0.200 239 Q C 2.182 178.019 176.000 -0.271 0.000 0.975 239 Q CA 1.754 57.421 55.803 -0.226 0.000 0.836 239 Q CB -0.122 28.546 28.738 -0.117 0.000 0.896 239 Q HN 0.403 nan 8.270 nan 0.000 0.428 240 Q N -1.330 118.322 119.800 -0.247 0.000 2.084 240 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 240 Q C 1.913 177.711 176.000 -0.338 0.000 0.978 240 Q CA 1.935 57.600 55.803 -0.230 0.000 0.844 240 Q CB 0.020 28.656 28.738 -0.170 0.000 0.898 240 Q HN 0.388 nan 8.270 nan 0.000 0.426 241 T N 0.600 114.821 114.554 -0.555 0.000 2.777 241 T HA -0.075 4.277 4.350 0.002 0.000 0.266 241 T C 1.749 176.076 174.700 -0.621 0.000 1.040 241 T CA 0.898 62.626 62.100 -0.619 0.000 1.141 241 T CB -0.139 68.141 68.868 -0.981 0.000 0.868 241 T HN 0.207 nan 8.240 nan 0.000 0.444 242 I N 1.421 121.506 120.570 -0.809 0.000 2.208 242 I HA -0.213 3.958 4.170 0.002 0.000 0.245 242 I C 2.870 178.766 176.117 -0.368 0.000 1.097 242 I CA 1.189 61.947 61.300 -0.903 0.000 1.363 242 I CB -0.414 37.019 38.000 -0.946 0.000 1.051 242 I HN 0.198 nan 8.210 nan 0.000 0.413 243 A N 0.474 123.134 122.820 -0.267 0.000 1.930 243 A HA -0.050 4.272 4.320 0.002 0.000 0.217 243 A C 2.342 179.878 177.584 -0.080 0.000 1.175 243 A CA 1.617 53.574 52.037 -0.133 0.000 0.627 243 A CB -0.620 18.310 19.000 -0.115 0.000 0.815 243 A HN 0.429 nan 8.150 nan 0.000 0.443 244 A N -1.129 121.632 122.820 -0.099 0.000 2.238 244 A HA 0.296 4.617 4.320 0.002 0.000 0.208 244 A C 0.588 178.181 177.584 0.015 0.000 1.177 244 A CA 0.386 52.397 52.037 -0.044 0.000 0.804 244 A CB -0.310 18.654 19.000 -0.061 0.000 0.823 244 A HN 0.625 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.742 118.700 0.071 0.000 1.763 245 N HA 0.000 4.741 4.740 0.002 0.000 0.220 245 N CA 0.000 53.168 53.050 0.196 0.000 0.885 245 N CB 0.000 38.682 38.487 0.326 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667