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 1v6d_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 QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS 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 0.000 176.105 176.117 -0.020 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 17 V N 4.229 124.146 119.914 0.006 0.000 2.439 17 V HA 0.666 4.786 4.120 0.001 0.000 0.282 17 V C 1.185 177.288 176.094 0.015 0.000 1.039 17 V CA 0.549 62.851 62.300 0.003 0.000 0.913 17 V CB 1.253 33.083 31.823 0.012 0.000 0.983 17 V HN 1.136 nan 8.190 nan 0.000 0.460 18 G N 3.498 112.300 108.800 0.004 0.000 2.160 18 G HA2 -0.145 3.815 3.960 0.001 0.000 0.251 18 G HA3 -0.145 3.815 3.960 0.001 0.000 0.251 18 G C 0.464 175.383 174.900 0.031 0.000 1.008 18 G CA 0.207 45.310 45.100 0.004 0.000 0.724 18 G HN 1.296 nan 8.290 nan 0.000 0.514 19 G N -0.762 108.057 108.800 0.031 0.000 2.606 19 G HA2 0.867 4.828 3.960 0.001 0.000 0.262 19 G HA3 0.867 4.828 3.960 0.001 0.000 0.262 19 G C -0.344 174.629 174.900 0.121 0.000 1.394 19 G CA -0.405 44.725 45.100 0.050 0.000 1.044 19 G HN 1.328 nan 8.290 nan 0.000 0.553 20 Y N -3.152 117.136 120.300 -0.020 0.000 2.581 20 Y HA 0.675 5.225 4.550 0.001 0.000 0.345 20 Y C -0.173 175.715 175.900 -0.020 0.000 1.036 20 Y CA -1.440 56.649 58.100 -0.017 0.000 1.042 20 Y CB 0.612 39.065 38.460 -0.012 0.000 1.289 20 Y HN 0.412 nan 8.280 nan 0.000 0.471 21 T N 2.750 117.344 114.554 0.065 0.000 2.799 21 T HA 0.201 4.552 4.350 0.001 0.000 0.296 21 T C -0.066 174.658 174.700 0.041 0.000 0.947 21 T CA -0.245 61.853 62.100 -0.003 0.000 1.141 21 T CB -0.621 68.287 68.868 0.067 0.000 0.891 21 T HN 0.776 nan 8.240 nan 0.000 0.533 22 c N 3.353 121.906 118.600 -0.078 0.000 2.679 22 c HA 0.496 5.067 4.570 0.001 0.000 0.417 22 c C 1.547 175.692 174.090 0.092 0.000 1.302 22 c CA -1.215 55.100 56.329 -0.023 0.000 1.973 22 c CB -0.886 41.559 42.510 -0.109 0.000 2.715 22 c HN 1.005 nan 8.230 nan 0.000 0.628 23 A N 2.543 125.394 122.820 0.051 0.000 2.531 23 A HA 0.458 4.779 4.320 0.001 0.000 0.236 23 A C 0.765 178.210 177.584 -0.231 0.000 1.062 23 A CA 0.259 52.275 52.037 -0.036 0.000 0.760 23 A CB -0.070 18.921 19.000 -0.014 0.000 0.995 23 A HN 1.625 nan 8.150 nan 0.000 0.501 24 A N 2.823 125.376 122.820 -0.445 0.000 2.561 24 A HA 0.314 4.634 4.320 0.001 0.000 0.251 24 A C 0.849 178.207 177.584 -0.378 0.000 1.062 24 A CA 0.659 52.202 52.037 -0.823 0.000 0.761 24 A CB -1.016 17.658 19.000 -0.543 0.000 0.986 24 A HN 1.457 nan 8.150 nan 0.000 0.510 25 N N 0.739 119.263 118.700 -0.294 0.000 2.714 25 N HA -0.243 4.498 4.740 0.001 0.000 0.250 25 N C 0.824 176.269 175.510 -0.109 0.000 1.117 25 N CA 1.121 54.099 53.050 -0.120 0.000 0.719 25 N CB -1.528 36.916 38.487 -0.071 0.000 1.081 25 N HN 0.948 nan 8.380 nan 0.000 0.557 26 S N -0.986 114.639 115.700 -0.124 0.000 2.558 26 S HA 0.190 4.660 4.470 0.001 0.000 0.217 26 S C 0.596 175.124 174.600 -0.120 0.000 0.975 26 S CA -0.072 58.075 58.200 -0.088 0.000 0.912 26 S CB 0.307 63.474 63.200 -0.055 0.000 0.776 26 S HN 0.412 nan 8.310 nan 0.000 0.526 27 I N 2.734 123.175 120.570 -0.215 0.000 2.778 27 I HA 0.277 4.447 4.170 0.001 0.000 0.285 27 I C -2.048 173.738 176.117 -0.551 0.000 1.236 27 I CA -2.017 58.997 61.300 -0.478 0.000 1.089 27 I CB 1.542 39.262 38.000 -0.467 0.000 1.601 27 I HN 0.017 nan 8.210 nan 0.000 0.573 28 P HA -0.156 nan 4.420 nan 0.000 0.230 28 P C 0.922 178.171 177.300 -0.085 0.000 1.158 28 P CA 1.255 64.271 63.100 -0.140 0.000 0.769 28 P CB -0.109 31.580 31.700 -0.018 0.000 0.807 29 Y N -1.371 118.959 120.300 0.049 0.000 2.482 29 Y HA 0.391 4.941 4.550 0.001 0.000 0.270 29 Y C 1.123 177.067 175.900 0.072 0.000 1.152 29 Y CA -1.219 56.916 58.100 0.058 0.000 1.292 29 Y CB -1.338 37.150 38.460 0.046 0.000 1.070 29 Y HN -0.157 nan 8.280 nan 0.000 0.528 30 Q N 2.742 122.455 119.800 -0.144 0.000 2.313 30 Q HA 0.442 4.782 4.340 0.001 0.000 0.266 30 Q C -0.456 175.641 176.000 0.161 0.000 0.989 30 Q CA -0.397 55.414 55.803 0.013 0.000 0.890 30 Q CB 1.221 29.865 28.738 -0.158 0.000 1.200 30 Q HN 0.346 nan 8.270 nan 0.000 0.396 31 V N 0.684 120.729 119.914 0.219 0.000 3.074 31 V HA 0.841 4.961 4.120 0.001 0.000 0.314 31 V C -0.676 175.591 176.094 0.289 0.000 1.117 31 V CA -0.767 61.665 62.300 0.219 0.000 1.014 31 V CB 1.995 33.893 31.823 0.125 0.000 1.057 31 V HN 0.731 nan 8.190 nan 0.000 0.438 32 S N 2.416 118.199 115.700 0.138 0.000 2.454 32 S HA 0.712 5.183 4.470 0.001 0.000 0.306 32 S C -0.725 173.781 174.600 -0.155 0.000 1.100 32 S CA -0.713 57.505 58.200 0.030 0.000 1.087 32 S CB 0.613 63.639 63.200 -0.290 0.000 1.019 32 S HN 0.776 nan 8.310 nan 0.000 0.480 33 L N 5.199 126.197 121.223 -0.375 0.000 2.275 33 L HA 0.536 4.877 4.340 0.001 0.000 0.288 33 L C 0.570 177.058 176.870 -0.636 0.000 1.046 33 L CA -0.661 53.847 54.840 -0.554 0.000 0.805 33 L CB 1.066 42.577 42.059 -0.913 0.000 1.193 33 L HN 0.675 nan 8.230 nan 0.000 0.426 38 G N 0.954 109.722 108.800 -0.054 0.000 2.317 38 G HA2 -0.088 3.872 3.960 0.001 0.000 0.227 38 G HA3 -0.088 3.872 3.960 0.001 0.000 0.227 38 G C 0.206 175.073 174.900 -0.056 0.000 1.042 38 G CA 0.289 45.353 45.100 -0.060 0.000 0.623 38 G HN 2.320 nan 8.290 nan 0.000 0.509 39 S N -1.401 114.278 115.700 -0.034 0.000 2.587 39 S HA 0.539 5.010 4.470 0.001 0.000 0.269 39 S C -0.722 173.887 174.600 0.016 0.000 1.154 39 S CA 0.154 58.334 58.200 -0.033 0.000 0.824 39 S CB 1.609 64.786 63.200 -0.040 0.000 1.118 39 S HN 1.522 nan 8.310 nan 0.000 0.462 40 H N 0.819 119.814 119.070 -0.125 0.000 3.034 40 H HA 0.355 4.912 4.556 0.001 0.000 0.324 40 H C 0.422 175.736 175.328 -0.023 0.000 1.015 40 H CA 1.083 57.036 56.048 -0.158 0.000 1.429 40 H CB 0.205 29.817 29.762 -0.249 0.000 1.429 40 H HN 0.668 nan 8.280 nan 0.000 0.585 41 F N 0.788 120.282 119.950 -0.761 0.000 2.856 41 F HA 0.423 4.950 4.527 0.001 0.000 0.338 41 F C -0.412 175.102 175.800 -0.477 0.000 1.005 41 F CA -0.641 57.066 58.000 -0.490 0.000 1.155 41 F CB 0.139 38.976 39.000 -0.272 0.000 1.010 41 F HN 0.475 nan 8.300 nan 0.000 0.587 42 c N 0.571 118.447 118.600 -1.206 0.000 3.311 42 c HA 0.773 5.343 4.570 0.001 0.000 0.325 42 c C 0.633 174.502 174.090 -0.367 0.000 1.352 42 c CA -0.513 55.466 56.329 -0.582 0.000 1.308 42 c CB 1.170 43.397 42.510 -0.472 0.000 1.619 42 c HN 0.712 nan 8.230 nan 0.000 0.469 43 G N -0.241 108.545 108.800 -0.022 0.000 2.613 43 G HA2 0.837 4.798 3.960 0.001 0.000 0.303 43 G HA3 0.837 4.798 3.960 0.001 0.000 0.303 43 G C -0.280 174.641 174.900 0.036 0.000 1.312 43 G CA 0.162 45.340 45.100 0.130 0.000 1.036 43 G HN 1.472 nan 8.290 nan 0.000 0.513 44 G N -2.008 106.852 108.800 0.101 0.000 2.495 44 G HA2 0.527 4.487 3.960 0.001 0.000 0.294 44 G HA3 0.527 4.487 3.960 0.001 0.000 0.294 44 G C -1.441 173.548 174.900 0.149 0.000 1.397 44 G CA -0.261 44.894 45.100 0.092 0.000 0.790 44 G HN 0.928 nan 8.290 nan 0.000 0.486 45 S N -0.724 115.068 115.700 0.154 0.000 2.557 45 S HA 0.521 4.992 4.470 0.001 0.000 0.291 45 S C -0.948 173.755 174.600 0.173 0.000 1.116 45 S CA -0.501 57.820 58.200 0.201 0.000 0.992 45 S CB 1.773 65.068 63.200 0.158 0.000 1.028 45 S HN 0.759 nan 8.310 nan 0.000 0.484 46 L N 4.843 126.186 121.223 0.200 0.000 2.315 46 L HA 0.448 4.788 4.340 0.001 0.000 0.283 46 L C 0.574 177.532 176.870 0.147 0.000 1.089 46 L CA 0.270 55.211 54.840 0.169 0.000 0.833 46 L CB 0.027 42.184 42.059 0.164 0.000 1.170 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 1.411 122.063 120.570 0.137 0.000 4.181 47 I HA 0.378 4.549 4.170 0.001 0.000 0.331 47 I C 0.355 176.533 176.117 0.101 0.000 1.312 47 I CA -0.099 61.258 61.300 0.096 0.000 1.146 47 I CB 0.130 38.173 38.000 0.073 0.000 1.074 47 I HN 0.596 nan 8.210 nan 0.000 0.402 48 N N 1.104 119.895 118.700 0.151 0.000 2.708 48 N HA 0.108 4.848 4.740 0.001 0.000 0.257 48 N C 0.529 176.133 175.510 0.156 0.000 1.373 48 N CA 0.431 53.578 53.050 0.161 0.000 0.843 48 N CB 2.060 40.693 38.487 0.244 0.000 1.503 48 N HN 0.031 nan 8.380 nan 0.000 0.504 49 S N 0.717 116.492 115.700 0.125 0.000 2.442 49 S HA -0.109 4.362 4.470 0.001 0.000 0.236 49 S C 0.903 175.539 174.600 0.061 0.000 1.007 49 S CA 1.131 59.382 58.200 0.085 0.000 0.965 49 S CB -0.164 63.074 63.200 0.063 0.000 0.773 49 S HN 0.674 nan 8.310 nan 0.000 0.504 50 Q N -1.113 118.739 119.800 0.086 0.000 2.189 50 Q HA 0.296 4.637 4.340 0.001 0.000 0.223 50 Q C -1.175 174.651 176.000 -0.289 0.000 0.828 50 Q CA -0.250 55.494 55.803 -0.098 0.000 0.967 50 Q CB 0.519 29.159 28.738 -0.164 0.000 1.139 50 Q HN 0.620 nan 8.270 nan 0.000 0.497 51 W N 0.413 121.721 121.300 0.013 0.000 2.883 51 W HA 0.544 5.205 4.660 0.001 0.000 0.335 51 W C -0.924 175.611 176.519 0.025 0.000 1.083 51 W CA -0.666 56.685 57.345 0.010 0.000 1.233 51 W CB 1.491 30.945 29.460 -0.010 0.000 1.412 51 W HN -0.347 nan 8.180 nan 0.000 0.490 52 V N 3.813 123.890 119.914 0.272 0.000 2.555 52 V HA 0.540 4.660 4.120 0.001 0.000 0.302 52 V C -0.758 175.456 176.094 0.200 0.000 1.038 52 V CA -1.150 61.262 62.300 0.186 0.000 0.887 52 V CB 1.738 33.630 31.823 0.115 0.000 0.991 52 V HN 0.340 nan 8.190 nan 0.000 0.434 53 V N 4.445 124.455 119.914 0.160 0.000 2.483 53 V HA 0.876 4.996 4.120 0.001 0.000 0.295 53 V C -0.035 176.123 176.094 0.106 0.000 1.035 53 V CA 0.521 62.908 62.300 0.144 0.000 0.896 53 V CB 1.894 33.794 31.823 0.128 0.000 0.986 53 V HN 1.041 nan 8.190 nan 0.000 0.447 54 S N 4.388 120.140 115.700 0.087 0.000 2.880 54 S HA 0.879 5.350 4.470 0.001 0.000 0.308 54 S C -0.623 173.976 174.600 -0.001 0.000 1.195 54 S CA -0.038 58.184 58.200 0.037 0.000 0.866 54 S CB 1.594 64.800 63.200 0.011 0.000 1.254 54 S HN 1.552 nan 8.310 nan 0.000 0.571 55 A N 0.599 123.381 122.820 -0.063 0.000 2.301 55 A HA 0.761 5.082 4.320 0.001 0.000 0.312 55 A C 1.072 178.524 177.584 -0.220 0.000 1.182 55 A CA 0.103 52.062 52.037 -0.130 0.000 0.826 55 A CB 0.604 19.500 19.000 -0.174 0.000 1.134 55 A HN 1.342 nan 8.150 nan 0.000 0.501 56 A N 1.366 123.989 122.820 -0.329 0.000 1.972 56 A HA -0.154 4.167 4.320 0.001 0.000 0.219 56 A C 1.713 179.035 177.584 -0.437 0.000 1.169 56 A CA 1.750 53.467 52.037 -0.533 0.000 0.635 56 A CB -0.920 17.359 19.000 -1.201 0.000 0.810 56 A HN 1.081 nan 8.150 nan 0.000 0.446 57 H N -2.251 116.650 119.070 -0.281 0.000 2.563 57 H HA 0.019 4.576 4.556 0.001 0.000 0.272 57 H C 1.227 176.610 175.328 0.091 0.000 1.005 57 H CA 1.134 57.196 56.048 0.023 0.000 1.171 57 H CB -0.672 29.186 29.762 0.159 0.000 1.351 57 H HN 0.390 nan 8.280 nan 0.000 0.602 58 c N 1.022 119.460 118.600 -0.270 0.000 2.697 58 c HA 0.074 4.645 4.570 0.001 0.000 0.267 58 c C 0.757 174.920 174.090 0.121 0.000 1.278 58 c CA -0.697 55.605 56.329 -0.044 0.000 1.708 58 c CB -2.175 40.301 42.510 -0.057 0.000 1.860 58 c HN 0.541 nan 8.230 nan 0.000 0.589 59 Y N 3.257 123.542 120.300 -0.026 0.000 2.810 59 Y HA 0.153 4.704 4.550 0.001 0.000 0.332 59 Y C 0.415 176.288 175.900 -0.046 0.000 1.243 59 Y CA 0.992 59.086 58.100 -0.011 0.000 1.537 59 Y CB 0.075 38.524 38.460 -0.019 0.000 1.265 59 Y HN 0.280 nan 8.280 nan 0.000 0.572 60 K N 3.065 122.904 120.400 -0.936 0.000 2.532 60 K HA 0.205 4.525 4.320 0.001 0.000 0.265 60 K C 0.617 176.642 176.600 -0.958 0.000 0.948 60 K CA -0.107 55.678 56.287 -0.837 0.000 0.842 60 K CB 2.055 34.160 32.500 -0.659 0.000 1.392 60 K HN 0.618 nan 8.250 nan 0.000 0.436 61 S N 1.001 116.347 115.700 -0.589 0.000 2.356 61 S HA -0.180 4.290 4.470 0.001 0.000 0.223 61 S C 0.875 175.348 174.600 -0.211 0.000 1.032 61 S CA 0.944 58.955 58.200 -0.316 0.000 1.005 61 S CB -0.236 62.880 63.200 -0.139 0.000 0.867 61 S HN 0.628 nan 8.310 nan 0.000 0.449 62 R N 0.770 121.152 120.500 -0.197 0.000 2.494 62 R HA 0.766 5.107 4.340 0.001 0.000 0.305 62 R C -1.414 174.823 176.300 -0.105 0.000 0.959 62 R CA -0.681 55.346 56.100 -0.121 0.000 0.864 62 R CB 0.544 30.787 30.300 -0.095 0.000 1.159 62 R HN 0.391 nan 8.270 nan 0.000 0.446 63 I N 2.870 123.412 120.570 -0.048 0.000 2.619 63 I HA 0.318 4.488 4.170 0.001 0.000 0.292 63 I C -0.913 175.201 176.117 -0.005 0.000 1.100 63 I CA -0.935 60.379 61.300 0.023 0.000 1.043 63 I CB 2.518 40.560 38.000 0.070 0.000 1.239 63 I HN 0.662 nan 8.210 nan 0.000 0.420 64 Q N 4.967 124.758 119.800 -0.015 0.000 2.307 64 Q HA 0.564 4.904 4.340 0.001 0.000 0.262 64 Q C -1.669 174.276 176.000 -0.092 0.000 0.961 64 Q CA -0.641 55.125 55.803 -0.060 0.000 0.882 64 Q CB 2.143 30.820 28.738 -0.102 0.000 1.264 64 Q HN 0.516 nan 8.270 nan 0.000 0.446 65 V N 5.163 125.038 119.914 -0.065 0.000 2.407 65 V HA 0.410 4.531 4.120 0.001 0.000 0.278 65 V C -0.165 175.903 176.094 -0.043 0.000 1.037 65 V CA -0.417 61.849 62.300 -0.057 0.000 0.900 65 V CB 1.173 32.986 31.823 -0.017 0.000 0.983 65 V HN 0.751 nan 8.190 nan 0.000 0.459 66 R N 5.067 125.518 120.500 -0.082 0.000 2.288 66 R HA 0.593 4.933 4.340 0.001 0.000 0.326 66 R C -1.172 175.188 176.300 0.099 0.000 0.959 66 R CA -0.632 55.459 56.100 -0.016 0.000 0.834 66 R CB 1.254 31.368 30.300 -0.311 0.000 1.157 66 R HN 0.480 nan 8.270 nan 0.000 0.470 70 E N -0.005 120.324 120.200 0.215 0.000 2.343 70 E HA 0.448 4.798 4.350 0.001 0.000 0.269 70 E C 0.437 177.294 176.600 0.428 0.000 1.047 70 E CA -0.250 56.305 56.400 0.258 0.000 0.874 70 E CB 2.109 31.875 29.700 0.111 0.000 1.033 70 E HN 0.349 nan 8.360 nan 0.000 0.409 71 H N 1.239 120.465 119.070 0.260 0.000 1.955 71 H HA 0.112 4.669 4.556 0.001 0.000 0.196 71 H C -0.179 175.355 175.328 0.344 0.000 0.891 71 H CA 0.101 56.323 56.048 0.290 0.000 1.001 71 H CB 0.480 30.324 29.762 0.138 0.000 1.195 71 H HN 0.299 nan 8.280 nan 0.000 0.384 72 N N 1.834 120.607 118.700 0.121 0.000 2.500 72 N HA 0.086 4.827 4.740 0.001 0.000 0.236 72 N C 1.049 176.534 175.510 -0.041 0.000 1.022 72 N CA -0.077 52.977 53.050 0.007 0.000 0.935 72 N CB 0.397 38.900 38.487 0.027 0.000 1.147 72 N HN 0.622 nan 8.380 nan 0.000 0.512 73 I N -0.694 119.758 120.570 -0.197 0.000 3.001 73 I HA 0.064 4.234 4.170 0.001 0.000 0.268 73 I C 0.148 176.159 176.117 -0.177 0.000 1.267 73 I CA 0.761 61.859 61.300 -0.337 0.000 1.472 73 I CB 0.142 37.708 38.000 -0.723 0.000 1.089 73 I HN 0.111 nan 8.210 nan 0.000 0.468 74 D N 1.211 121.550 120.400 -0.102 0.000 2.350 74 D HA 0.230 4.870 4.640 0.001 0.000 0.213 74 D C 0.329 176.621 176.300 -0.013 0.000 1.031 74 D CA 0.553 54.522 54.000 -0.052 0.000 0.861 74 D CB 1.216 41.995 40.800 -0.036 0.000 0.926 74 D HN 0.228 nan 8.370 nan 0.000 0.520 75 V N 1.428 121.344 119.914 0.003 0.000 2.760 75 V HA 0.256 4.377 4.120 0.001 0.000 0.309 75 V C -0.087 176.031 176.094 0.041 0.000 1.077 75 V CA -0.852 61.461 62.300 0.023 0.000 0.910 75 V CB 2.913 34.750 31.823 0.024 0.000 1.008 75 V HN -0.084 nan 8.190 nan 0.000 0.424 76 L N 3.675 124.920 121.223 0.038 0.000 2.369 76 L HA 0.317 4.657 4.340 0.001 0.000 0.279 76 L C 1.054 177.932 176.870 0.013 0.000 1.108 76 L CA 0.255 55.110 54.840 0.025 0.000 0.852 76 L CB 0.648 42.705 42.059 -0.002 0.000 1.169 76 L HN 0.789 nan 8.230 nan 0.000 0.452 77 E N 2.051 122.262 120.200 0.017 0.000 2.389 77 E HA 0.129 4.479 4.350 0.001 0.000 0.199 77 E C 1.382 177.981 176.600 -0.001 0.000 0.978 77 E CA 0.560 56.973 56.400 0.023 0.000 0.912 77 E CB 0.559 30.292 29.700 0.056 0.000 0.907 77 E HN 1.007 nan 8.360 nan 0.000 0.494 78 G N 1.366 110.149 108.800 -0.029 0.000 2.201 78 G HA2 -0.263 3.698 3.960 0.001 0.000 0.212 78 G HA3 -0.263 3.698 3.960 0.001 0.000 0.212 78 G C 0.594 175.466 174.900 -0.047 0.000 0.994 78 G CA 0.174 45.246 45.100 -0.047 0.000 0.644 78 G HN 0.278 nan 8.290 nan 0.000 0.508 79 N N 0.365 119.048 118.700 -0.027 0.000 2.236 79 N HA 0.241 4.982 4.740 0.001 0.000 0.196 79 N C 0.087 175.583 175.510 -0.022 0.000 1.114 79 N CA -0.194 52.846 53.050 -0.017 0.000 0.859 79 N CB 0.435 38.927 38.487 0.009 0.000 0.982 79 N HN 0.449 nan 8.380 nan 0.000 0.493 80 E N 1.219 121.380 120.200 -0.064 0.000 2.373 80 E HA 0.174 4.525 4.350 0.001 0.000 0.263 80 E C -0.384 176.120 176.600 -0.159 0.000 1.073 80 E CA 0.364 56.720 56.400 -0.074 0.000 0.894 80 E CB 0.759 30.357 29.700 -0.170 0.000 1.008 80 E HN 0.082 nan 8.360 nan 0.000 0.420 81 Q N 1.522 121.306 119.800 -0.028 0.000 2.290 81 Q HA 0.356 4.697 4.340 0.001 0.000 0.269 81 Q C -1.319 174.815 176.000 0.222 0.000 1.016 81 Q CA -0.600 55.197 55.803 -0.010 0.000 0.754 81 Q CB 1.229 29.986 28.738 0.032 0.000 1.247 81 Q HN 0.360 nan 8.270 nan 0.000 0.451 82 F N 3.642 123.581 119.950 -0.018 0.000 2.388 82 F HA 0.493 5.020 4.527 0.001 0.000 0.358 82 F C -0.151 175.634 175.800 -0.025 0.000 1.122 82 F CA -1.229 56.756 58.000 -0.025 0.000 1.056 82 F CB 0.850 39.833 39.000 -0.028 0.000 1.155 82 F HN 0.323 nan 8.300 nan 0.000 0.461 83 I N 3.665 124.320 120.570 0.142 0.000 2.498 83 I HA 0.297 4.467 4.170 0.001 0.000 0.290 83 I C -0.184 175.942 176.117 0.016 0.000 1.032 83 I CA -0.940 60.394 61.300 0.057 0.000 1.073 83 I CB 1.661 39.676 38.000 0.025 0.000 1.251 83 I HN 0.369 nan 8.210 nan 0.000 0.426 84 N N 3.214 121.914 118.700 0.000 0.000 2.513 84 N HA 0.411 5.152 4.740 0.001 0.000 0.274 84 N C 0.018 175.503 175.510 -0.042 0.000 1.189 84 N CA -0.347 52.691 53.050 -0.020 0.000 0.975 84 N CB 1.699 40.175 38.487 -0.018 0.000 1.157 84 N HN 0.726 nan 8.380 nan 0.000 0.465 85 A N 0.556 123.350 122.820 -0.044 0.000 2.450 85 A HA 0.470 4.791 4.320 0.001 0.000 0.255 85 A C 0.966 178.510 177.584 -0.067 0.000 1.096 85 A CA -0.066 51.933 52.037 -0.062 0.000 0.778 85 A CB 0.186 19.163 19.000 -0.039 0.000 1.031 85 A HN 0.781 nan 8.150 nan 0.000 0.494 86 A N 2.891 125.650 122.820 -0.103 0.000 1.924 86 A HA 0.274 4.595 4.320 0.001 0.000 0.211 86 A C 0.931 178.473 177.584 -0.070 0.000 1.198 86 A CA 0.912 52.895 52.037 -0.090 0.000 0.657 86 A CB 0.122 19.048 19.000 -0.123 0.000 0.852 86 A HN 0.719 nan 8.150 nan 0.000 0.454 87 K N -0.564 119.779 120.400 -0.095 0.000 2.464 87 K HA 0.699 5.020 4.320 0.001 0.000 0.253 87 K C -1.747 174.870 176.600 0.029 0.000 0.933 87 K CA -0.288 55.984 56.287 -0.025 0.000 0.801 87 K CB 2.414 34.897 32.500 -0.029 0.000 1.271 87 K HN 0.174 nan 8.250 nan 0.000 0.430 88 I N 4.037 124.675 120.570 0.114 0.000 2.468 88 I HA 0.320 4.491 4.170 0.001 0.000 0.284 88 I C -0.900 175.347 176.117 0.217 0.000 1.038 88 I CA -0.781 60.632 61.300 0.188 0.000 1.083 88 I CB 1.284 39.433 38.000 0.248 0.000 1.223 88 I HN 0.355 nan 8.210 nan 0.000 0.443 89 I N 5.592 126.304 120.570 0.236 0.000 2.354 89 I HA 0.248 4.419 4.170 0.001 0.000 0.286 89 I C 0.625 176.904 176.117 0.271 0.000 1.007 89 I CA -0.327 61.113 61.300 0.232 0.000 1.167 89 I CB 1.504 39.649 38.000 0.242 0.000 1.320 89 I HN 0.521 nan 8.210 nan 0.000 0.458 90 T N 2.471 117.121 114.554 0.160 0.000 2.913 90 T HA 0.251 4.601 4.350 0.001 0.000 0.287 90 T C 0.295 175.086 174.700 0.151 0.000 1.008 90 T CA -0.504 61.657 62.100 0.102 0.000 1.067 90 T CB 1.370 70.190 68.868 -0.080 0.000 0.996 90 T HN 0.461 nan 8.240 nan 0.000 0.513 91 H N 3.749 122.758 119.070 -0.101 0.000 3.034 91 H HA 0.061 4.617 4.556 0.001 0.000 0.324 91 H C -1.291 173.977 175.328 -0.100 0.000 1.015 91 H CA -1.336 54.490 56.048 -0.370 0.000 1.429 91 H CB 1.188 30.558 29.762 -0.654 0.000 1.429 91 H HN 0.489 nan 8.280 nan 0.000 0.585 92 P HA -0.105 nan 4.420 nan 0.000 0.222 92 P C 0.047 177.411 177.300 0.107 0.000 1.147 92 P CA 1.254 64.341 63.100 -0.020 0.000 0.790 92 P CB 0.338 31.994 31.700 -0.074 0.000 0.780 93 N N -1.329 117.560 118.700 0.315 0.000 2.251 93 N HA 0.080 4.820 4.740 0.001 0.000 0.217 93 N C -0.014 175.595 175.510 0.167 0.000 1.124 93 N CA -0.584 52.600 53.050 0.224 0.000 0.843 93 N CB -0.253 38.360 38.487 0.210 0.000 1.024 93 N HN 0.018 nan 8.380 nan 0.000 0.501 94 F N 2.450 122.427 119.950 0.044 0.000 2.608 94 F HA 0.075 4.603 4.527 0.001 0.000 0.380 94 F C 0.243 176.022 175.800 -0.036 0.000 1.083 94 F CA -0.443 57.535 58.000 -0.037 0.000 1.266 94 F CB 0.290 39.277 39.000 -0.022 0.000 1.076 94 F HN -0.002 nan 8.300 nan 0.000 0.574 95 N N 4.321 122.627 118.700 -0.656 0.000 2.479 95 N HA 0.238 4.978 4.740 0.001 0.000 0.261 95 N C 0.801 175.743 175.510 -0.947 0.000 0.979 95 N CA 0.192 52.867 53.050 -0.625 0.000 0.930 95 N CB 1.626 39.926 38.487 -0.310 0.000 1.172 95 N HN 0.857 nan 8.380 nan 0.000 0.499 96 G N 2.982 111.244 108.800 -0.898 0.000 2.471 96 G HA2 -0.247 3.713 3.960 0.001 0.000 0.219 96 G HA3 -0.247 3.713 3.960 0.001 0.000 0.219 96 G C 1.174 175.857 174.900 -0.362 0.000 1.125 96 G CA 0.415 45.134 45.100 -0.635 0.000 0.775 96 G HN 0.728 nan 8.290 nan 0.000 0.548 97 N N -0.152 118.354 118.700 -0.324 0.000 2.220 97 N HA -0.111 4.630 4.740 0.001 0.000 0.182 97 N C 2.313 177.642 175.510 -0.302 0.000 1.023 97 N CA 1.564 54.463 53.050 -0.251 0.000 0.856 97 N CB 0.072 38.445 38.487 -0.191 0.000 0.997 97 N HN 0.292 nan 8.380 nan 0.000 0.429 98 T N -1.768 112.601 114.554 -0.308 0.000 3.057 98 T HA 0.152 4.502 4.350 0.001 0.000 0.254 98 T C 0.933 175.393 174.700 -0.400 0.000 1.094 98 T CA 0.075 61.977 62.100 -0.329 0.000 1.088 98 T CB 0.150 68.893 68.868 -0.209 0.000 0.934 98 T HN 0.182 nan 8.240 nan 0.000 0.497 99 L N 0.573 121.589 121.223 -0.346 0.000 4.496 99 L HA -0.116 4.225 4.340 0.001 0.000 0.419 99 L C 0.066 176.947 176.870 0.019 0.000 1.139 99 L CA 0.484 55.223 54.840 -0.169 0.000 0.975 99 L CB -2.485 39.374 42.059 -0.333 0.000 2.099 99 L HN 0.433 nan 8.230 nan 0.000 0.818 100 D N 0.714 121.083 120.400 -0.052 0.000 2.414 100 D HA 0.319 4.959 4.640 0.001 0.000 0.242 100 D C 0.918 177.258 176.300 0.066 0.000 1.129 100 D CA 0.843 54.857 54.000 0.024 0.000 0.885 100 D CB 0.210 40.995 40.800 -0.026 0.000 1.198 100 D HN 0.357 nan 8.370 nan 0.000 0.437 101 N N 1.471 120.197 118.700 0.043 0.000 2.783 101 N HA -0.222 4.519 4.740 0.001 0.000 0.247 101 N C -1.225 174.248 175.510 -0.061 0.000 1.089 101 N CA 0.439 53.397 53.050 -0.154 0.000 0.690 101 N CB -0.805 37.451 38.487 -0.385 0.000 0.991 101 N HN 0.384 nan 8.380 nan 0.000 0.552 102 D N 1.281 121.707 120.400 0.044 0.000 2.508 102 D HA 0.392 5.032 4.640 0.001 0.000 0.224 102 D C -0.440 175.763 176.300 -0.162 0.000 1.171 102 D CA 0.257 54.271 54.000 0.024 0.000 1.006 102 D CB 0.044 40.987 40.800 0.238 0.000 1.073 102 D HN 0.448 nan 8.370 nan 0.000 0.513 103 I N 2.411 122.813 120.570 -0.280 0.000 2.775 103 I HA 0.386 4.556 4.170 0.001 0.000 0.295 103 I C -1.834 174.228 176.117 -0.091 0.000 1.287 103 I CA -0.843 60.328 61.300 -0.216 0.000 1.029 103 I CB 1.757 39.495 38.000 -0.437 0.000 1.282 103 I HN 0.170 nan 8.210 nan 0.000 0.426 104 M N 7.681 127.318 119.600 0.062 0.000 2.433 104 M HA 0.568 5.048 4.480 0.001 0.000 0.290 104 M C -2.274 174.183 176.300 0.261 0.000 1.173 104 M CA -0.561 54.845 55.300 0.177 0.000 0.905 104 M CB 2.300 34.946 32.600 0.076 0.000 1.692 104 M HN 0.503 nan 8.290 nan 0.000 0.462 105 L N 5.047 126.466 121.223 0.326 0.000 2.329 105 L HA 0.648 4.988 4.340 0.001 0.000 0.279 105 L C -1.138 175.938 176.870 0.343 0.000 1.014 105 L CA -0.671 54.360 54.840 0.318 0.000 0.814 105 L CB 2.135 44.330 42.059 0.226 0.000 1.257 105 L HN 0.677 nan 8.230 nan 0.000 0.424 106 I N 3.141 123.896 120.570 0.309 0.000 2.418 106 I HA 0.324 4.494 4.170 0.001 0.000 0.287 106 I C -0.291 175.779 176.117 -0.080 0.000 1.008 106 I CA -0.608 60.768 61.300 0.126 0.000 1.104 106 I CB 1.962 40.006 38.000 0.073 0.000 1.264 106 I HN 0.507 nan 8.210 nan 0.000 0.438 107 K N 7.109 127.236 120.400 -0.454 0.000 2.201 107 K HA 0.540 4.861 4.320 0.001 0.000 0.278 107 K C -0.826 175.481 176.600 -0.488 0.000 1.027 107 K CA -0.554 55.122 56.287 -1.018 0.000 0.909 107 K CB 0.974 32.686 32.500 -1.312 0.000 1.062 107 K HN 0.550 nan 8.250 nan 0.000 0.465 108 L N 3.244 124.214 121.223 -0.422 0.000 2.417 108 L HA 0.069 4.410 4.340 0.001 0.000 0.268 108 L C 1.706 178.457 176.870 -0.199 0.000 1.158 108 L CA -0.315 54.393 54.840 -0.221 0.000 0.819 108 L CB 1.427 43.399 42.059 -0.146 0.000 1.112 108 L HN 0.856 nan 8.230 nan 0.000 0.458 109 S N -0.034 115.592 115.700 -0.123 0.000 2.447 109 S HA -0.057 4.414 4.470 0.001 0.000 0.233 109 S C 0.676 175.230 174.600 -0.078 0.000 1.006 109 S CA 0.439 58.582 58.200 -0.094 0.000 0.957 109 S CB -0.200 62.963 63.200 -0.061 0.000 0.773 109 S HN 0.745 nan 8.310 nan 0.000 0.507 110 S N 0.312 115.970 115.700 -0.069 0.000 2.546 110 S HA 0.697 5.167 4.470 0.001 0.000 0.274 110 S C -3.538 171.033 174.600 -0.048 0.000 1.121 110 S CA -1.744 56.427 58.200 -0.049 0.000 0.887 110 S CB 1.387 64.570 63.200 -0.028 0.000 1.094 110 S HN 0.001 nan 8.310 nan 0.000 0.474 111 P HA 0.350 nan 4.420 nan 0.000 0.268 111 P C -0.466 176.832 177.300 -0.004 0.000 1.205 111 P CA -0.042 63.047 63.100 -0.020 0.000 0.771 111 P CB 0.263 31.961 31.700 -0.003 0.000 0.858 112 A N 2.974 125.799 122.820 0.008 0.000 2.407 112 A HA 0.361 4.682 4.320 0.001 0.000 0.248 112 A C 0.223 177.822 177.584 0.024 0.000 1.082 112 A CA 0.154 52.204 52.037 0.022 0.000 0.785 112 A CB -0.264 18.759 19.000 0.039 0.000 1.020 112 A HN 0.484 nan 8.150 nan 0.000 0.489 113 T N 3.312 117.879 114.554 0.021 0.000 2.728 113 T HA 0.432 4.783 4.350 0.001 0.000 0.296 113 T C 0.032 174.748 174.700 0.027 0.000 0.940 113 T CA 0.003 62.115 62.100 0.019 0.000 1.013 113 T CB -0.027 68.847 68.868 0.010 0.000 0.912 113 T HN 0.411 nan 8.240 nan 0.000 0.484 114 L N 5.257 126.498 121.223 0.031 0.000 2.331 114 L HA 0.461 4.801 4.340 0.001 0.000 0.278 114 L C 0.570 177.457 176.870 0.029 0.000 1.106 114 L CA -0.534 54.328 54.840 0.037 0.000 0.824 114 L CB 0.183 42.268 42.059 0.042 0.000 1.142 114 L HN 0.762 nan 8.230 nan 0.000 0.443 115 N N -0.390 118.327 118.700 0.029 0.000 3.587 115 N HA 0.163 4.904 4.740 0.001 0.000 0.339 115 N C 0.414 175.938 175.510 0.023 0.000 1.636 115 N CA -0.192 52.871 53.050 0.022 0.000 0.788 115 N CB 0.220 38.715 38.487 0.014 0.000 2.205 115 N HN 0.283 nan 8.380 nan 0.000 0.600 116 S N -1.053 114.657 115.700 0.016 0.000 2.423 116 S HA -0.013 4.458 4.470 0.001 0.000 0.231 116 S C 1.320 175.926 174.600 0.010 0.000 1.014 116 S CA 0.747 58.955 58.200 0.013 0.000 0.965 116 S CB -0.287 62.916 63.200 0.005 0.000 0.785 116 S HN 0.493 nan 8.310 nan 0.000 0.495 117 R N 0.229 120.736 120.500 0.012 0.000 2.290 117 R HA 0.442 4.783 4.340 0.001 0.000 0.197 117 R C -0.612 175.702 176.300 0.024 0.000 0.913 117 R CA 0.175 56.282 56.100 0.011 0.000 1.040 117 R CB 0.601 30.909 30.300 0.013 0.000 0.992 117 R HN 0.323 nan 8.270 nan 0.000 0.500 118 V N 0.381 120.316 119.914 0.034 0.000 2.488 118 V HA 0.792 4.912 4.120 0.001 0.000 0.293 118 V C -0.815 175.317 176.094 0.064 0.000 1.027 118 V CA -0.863 61.468 62.300 0.052 0.000 0.862 118 V CB 1.438 33.293 31.823 0.053 0.000 1.008 118 V HN 0.179 nan 8.190 nan 0.000 0.428 119 A N 3.203 126.077 122.820 0.090 0.000 2.594 119 A HA 0.971 5.292 4.320 0.001 0.000 0.291 119 A C -0.078 177.599 177.584 0.155 0.000 1.105 119 A CA -0.304 51.798 52.037 0.108 0.000 0.694 119 A CB 1.950 21.013 19.000 0.106 0.000 1.291 119 A HN 0.829 nan 8.150 nan 0.000 0.410 120 T N -1.607 113.025 114.554 0.130 0.000 2.874 120 T HA 0.598 4.949 4.350 0.001 0.000 0.281 120 T C -0.138 174.625 174.700 0.105 0.000 0.994 120 T CA -0.439 61.736 62.100 0.126 0.000 1.015 120 T CB 1.328 70.246 68.868 0.084 0.000 1.028 120 T HN 1.688 nan 8.240 nan 0.000 0.523 121 V N 0.936 120.862 119.914 0.019 0.000 2.555 121 V HA 0.550 4.670 4.120 0.001 0.000 0.302 121 V C 0.017 176.053 176.094 -0.097 0.000 1.038 121 V CA -0.658 61.546 62.300 -0.160 0.000 0.887 121 V CB 1.953 33.444 31.823 -0.552 0.000 0.991 121 V HN 1.166 nan 8.190 nan 0.000 0.434 122 S N 6.398 122.044 115.700 -0.089 0.000 2.572 122 S HA 0.449 4.919 4.470 0.001 0.000 0.279 122 S C -0.074 174.494 174.600 -0.052 0.000 1.341 122 S CA -0.332 57.837 58.200 -0.050 0.000 1.043 122 S CB 0.610 63.787 63.200 -0.038 0.000 0.887 122 S HN 0.633 nan 8.310 nan 0.000 0.516 123 L N 3.770 124.978 121.223 -0.024 0.000 2.453 123 L HA 0.334 4.674 4.340 0.001 0.000 0.261 123 L C -1.844 175.020 176.870 -0.009 0.000 1.179 123 L CA -2.016 52.819 54.840 -0.009 0.000 0.813 123 L CB 0.093 42.156 42.059 0.006 0.000 1.110 123 L HN 0.384 nan 8.230 nan 0.000 0.466 124 P HA 0.181 nan 4.420 nan 0.000 0.271 124 P C -0.843 176.458 177.300 0.002 0.000 1.216 124 P CA -0.349 62.751 63.100 -0.001 0.000 0.771 124 P CB 0.958 32.663 31.700 0.009 0.000 0.864 128 c N 1.673 120.272 118.600 -0.003 0.000 2.639 128 c HA 0.840 5.410 4.570 0.001 0.000 0.360 128 c C 1.391 175.475 174.090 -0.009 0.000 1.351 128 c CA 0.375 56.703 56.329 -0.003 0.000 2.408 128 c CB 0.014 42.523 42.510 -0.003 0.000 2.517 128 c HN 1.125 nan 8.230 nan 0.000 0.696 129 A N 0.959 123.771 122.820 -0.013 0.000 2.312 129 A HA 0.723 5.044 4.320 0.001 0.000 0.328 129 A C 0.230 177.803 177.584 -0.020 0.000 1.158 129 A CA -0.031 51.994 52.037 -0.020 0.000 0.821 129 A CB 0.365 19.346 19.000 -0.031 0.000 1.170 129 A HN 1.279 nan 8.150 nan 0.000 0.490 133 G N 0.792 109.565 108.800 -0.044 0.000 2.195 133 G HA2 -0.099 3.861 3.960 0.001 0.000 0.246 133 G HA3 -0.099 3.861 3.960 0.001 0.000 0.246 133 G C 0.499 175.374 174.900 -0.042 0.000 0.984 133 G CA 0.605 45.680 45.100 -0.042 0.000 0.633 133 G HN 1.738 nan 8.290 nan 0.000 0.525 134 T N 1.267 115.794 114.554 -0.045 0.000 2.867 134 T HA 0.387 4.738 4.350 0.001 0.000 0.297 134 T C 0.423 175.091 174.700 -0.052 0.000 0.989 134 T CA 0.763 62.838 62.100 -0.041 0.000 1.159 134 T CB 1.423 70.266 68.868 -0.042 0.000 0.928 134 T HN 0.563 nan 8.240 nan 0.000 0.538 135 E N 2.146 122.326 120.200 -0.034 0.000 2.316 135 E HA 0.289 4.640 4.350 0.001 0.000 0.275 135 E C -0.812 175.769 176.600 -0.031 0.000 1.029 135 E CA -0.421 55.963 56.400 -0.027 0.000 0.871 135 E CB 0.196 29.896 29.700 0.001 0.000 1.022 135 E HN 0.643 nan 8.360 nan 0.000 0.418 136 c N 4.051 122.624 118.600 -0.044 0.000 2.913 136 c HA 0.547 5.118 4.570 0.001 0.000 0.322 136 c C -1.060 173.023 174.090 -0.012 0.000 1.292 136 c CA -1.102 55.198 56.329 -0.048 0.000 1.649 136 c CB 1.353 43.798 42.510 -0.109 0.000 2.139 136 c HN 0.724 nan 8.230 nan 0.000 0.475 137 L N 2.590 123.815 121.223 0.003 0.000 2.325 137 L HA 0.683 5.024 4.340 0.001 0.000 0.281 137 L C -1.063 175.817 176.870 0.016 0.000 1.004 137 L CA -0.114 54.747 54.840 0.035 0.000 0.823 137 L CB 0.865 42.969 42.059 0.074 0.000 1.236 137 L HN 0.712 nan 8.230 nan 0.000 0.415 138 I N 4.031 124.601 120.570 -0.001 0.000 2.493 138 I HA 0.520 4.690 4.170 0.001 0.000 0.298 138 I C 0.003 176.098 176.117 -0.036 0.000 0.998 138 I CA -0.302 60.997 61.300 -0.000 0.000 1.137 138 I CB 2.156 40.163 38.000 0.012 0.000 1.310 138 I HN 0.686 nan 8.210 nan 0.000 0.445 139 S N 2.995 118.669 115.700 -0.045 0.000 2.556 139 S HA 0.996 5.467 4.470 0.001 0.000 0.271 139 S C -0.581 173.914 174.600 -0.175 0.000 1.135 139 S CA -0.695 57.409 58.200 -0.160 0.000 0.858 139 S CB 2.345 65.417 63.200 -0.214 0.000 1.114 139 S HN 1.155 nan 8.310 nan 0.000 0.468 140 G N -0.129 108.473 108.800 -0.330 0.000 2.322 140 G HA2 0.412 4.373 3.960 0.001 0.000 0.295 140 G HA3 0.412 4.373 3.960 0.001 0.000 0.295 140 G C -1.558 173.111 174.900 -0.386 0.000 1.369 140 G CA -0.777 44.152 45.100 -0.285 0.000 0.821 140 G HN 0.645 nan 8.290 nan 0.000 0.536 141 W N 1.287 122.535 121.300 -0.086 0.000 2.862 141 W HA 0.412 5.072 4.660 0.000 0.000 0.426 141 W C 0.987 177.516 176.519 0.015 0.000 0.950 141 W CA -0.214 57.032 57.345 -0.164 0.000 2.150 141 W CB 0.973 30.136 29.460 -0.495 0.000 1.161 141 W HN 0.819 nan 8.180 nan 0.000 0.696 142 G N 1.210 110.167 108.800 0.262 0.000 2.611 142 G HA2 -0.059 3.902 3.960 0.001 0.000 0.273 142 G HA3 -0.059 3.902 3.960 0.001 0.000 0.273 142 G C -0.017 174.915 174.900 0.052 0.000 1.305 142 G CA -0.417 44.871 45.100 0.312 0.000 1.010 142 G HN 0.039 nan 8.290 nan 0.000 0.509 143 N N -1.030 117.551 118.700 -0.198 0.000 2.356 143 N HA 0.013 4.754 4.740 0.001 0.000 0.252 143 N C 1.472 176.847 175.510 -0.226 0.000 1.241 143 N CA 0.905 53.628 53.050 -0.544 0.000 0.861 143 N CB 0.879 39.074 38.487 -0.486 0.000 1.075 143 N HN 0.453 nan 8.380 nan 0.000 0.461 144 T N -0.784 113.645 114.554 -0.207 0.000 3.040 144 T HA 0.224 4.574 4.350 0.001 0.000 0.250 144 T C 0.179 174.831 174.700 -0.080 0.000 1.058 144 T CA 0.055 62.092 62.100 -0.106 0.000 0.988 144 T CB 0.151 68.972 68.868 -0.078 0.000 0.993 144 T HN 0.196 nan 8.240 nan 0.000 0.519 145 K N 1.471 121.811 120.400 -0.100 0.000 2.182 145 K HA 0.494 4.814 4.320 0.001 0.000 0.262 145 K C 0.795 177.369 176.600 -0.045 0.000 0.957 145 K CA -0.425 55.826 56.287 -0.061 0.000 0.842 145 K CB 1.853 34.317 32.500 -0.060 0.000 1.099 145 K HN 0.044 nan 8.250 nan 0.000 0.438 146 S N 0.899 116.586 115.700 -0.021 0.000 2.446 146 S HA 0.014 4.485 4.470 0.001 0.000 0.225 146 S C 0.143 174.741 174.600 -0.004 0.000 1.016 146 S CA 0.486 58.683 58.200 -0.006 0.000 0.943 146 S CB 0.284 63.486 63.200 0.004 0.000 0.786 146 S HN 0.500 nan 8.310 nan 0.000 0.508 147 S N 0.884 116.579 115.700 -0.008 0.000 2.718 147 S HA 0.675 5.145 4.470 0.001 0.000 0.294 147 S C 0.013 174.608 174.600 -0.008 0.000 1.157 147 S CA -0.215 57.983 58.200 -0.003 0.000 1.121 147 S CB 0.956 64.158 63.200 0.002 0.000 1.015 147 S HN 0.851 nan 8.310 nan 0.000 0.479 148 G N 2.082 110.878 108.800 -0.007 0.000 2.447 148 G HA2 0.086 4.047 3.960 0.001 0.000 0.220 148 G HA3 0.086 4.047 3.960 0.001 0.000 0.220 148 G C -0.677 174.210 174.900 -0.022 0.000 1.261 148 G CA -0.292 44.805 45.100 -0.005 0.000 1.000 148 G HN 0.987 nan 8.290 nan 0.000 0.515 149 S N -1.153 114.536 115.700 -0.018 0.000 2.538 149 S HA 0.787 5.258 4.470 0.001 0.000 0.288 149 S C -0.608 173.951 174.600 -0.068 0.000 1.108 149 S CA 0.759 58.925 58.200 -0.056 0.000 0.971 149 S CB 1.650 64.891 63.200 0.067 0.000 1.041 149 S HN 2.143 nan 8.310 nan 0.000 0.483 150 S N 3.865 119.436 115.700 -0.215 0.000 2.545 150 S HA 0.426 4.897 4.470 0.001 0.000 0.259 150 S C -2.092 172.365 174.600 -0.237 0.000 1.092 150 S CA -0.450 57.679 58.200 -0.117 0.000 1.054 150 S CB 0.137 63.296 63.200 -0.069 0.000 1.146 150 S HN 0.655 nan 8.310 nan 0.000 0.447 151 Y N 5.070 125.395 120.300 0.042 0.000 2.350 151 Y HA 0.450 5.001 4.550 0.001 0.000 0.340 151 Y C -1.441 174.485 175.900 0.043 0.000 1.006 151 Y CA -1.419 56.714 58.100 0.054 0.000 1.166 151 Y CB 0.817 39.317 38.460 0.066 0.000 1.168 151 Y HN 0.484 nan 8.280 nan 0.000 0.502 152 P HA 0.123 nan 4.420 nan 0.000 0.276 152 P C 0.147 177.534 177.300 0.145 0.000 1.244 152 P CA -0.377 62.787 63.100 0.108 0.000 0.801 152 P CB 1.791 33.528 31.700 0.062 0.000 1.006 153 S N 0.693 116.445 115.700 0.087 0.000 2.470 153 S HA 0.099 4.570 4.470 0.001 0.000 0.222 153 S C 0.898 175.562 174.600 0.106 0.000 1.024 153 S CA -0.078 58.154 58.200 0.053 0.000 0.931 153 S CB -0.393 62.811 63.200 0.007 0.000 0.791 153 S HN 0.333 nan 8.310 nan 0.000 0.513 154 L N 2.421 123.673 121.223 0.049 0.000 2.307 154 L HA 0.514 4.854 4.340 0.001 0.000 0.282 154 L C -0.275 176.499 176.870 -0.159 0.000 1.051 154 L CA -1.074 53.683 54.840 -0.138 0.000 0.804 154 L CB 1.340 43.270 42.059 -0.214 0.000 1.197 154 L HN 0.177 nan 8.230 nan 0.000 0.431 155 L N 3.587 124.599 121.223 -0.353 0.000 2.499 155 L HA 0.057 4.397 4.340 0.001 0.000 0.273 155 L C -0.041 176.552 176.870 -0.462 0.000 1.195 155 L CA 0.703 55.069 54.840 -0.791 0.000 0.882 155 L CB 0.175 41.802 42.059 -0.719 0.000 1.133 155 L HN 0.510 nan 8.230 nan 0.000 0.483 156 Q N 4.066 123.572 119.800 -0.490 0.000 2.226 156 Q HA 0.442 4.782 4.340 0.001 0.000 0.256 156 Q C -0.940 174.812 176.000 -0.415 0.000 0.962 156 Q CA -0.398 55.188 55.803 -0.362 0.000 0.887 156 Q CB 1.924 30.515 28.738 -0.245 0.000 1.282 156 Q HN 0.736 nan 8.270 nan 0.000 0.449 157 c N 1.705 119.970 118.600 -0.558 0.000 2.614 157 c HA 0.742 5.312 4.570 0.001 0.000 0.320 157 c C -0.908 172.886 174.090 -0.494 0.000 1.200 157 c CA -0.624 55.332 56.329 -0.622 0.000 1.700 157 c CB 1.919 43.842 42.510 -0.979 0.000 2.275 157 c HN 0.674 nan 8.230 nan 0.000 0.492 158 L N 3.353 124.479 121.223 -0.162 0.000 2.588 158 L HA 0.487 4.827 4.340 0.001 0.000 0.263 158 L C -1.089 175.865 176.870 0.140 0.000 0.935 158 L CA -0.213 54.663 54.840 0.061 0.000 0.891 158 L CB 1.767 43.867 42.059 0.068 0.000 1.318 158 L HN 0.972 nan 8.230 nan 0.000 0.409 159 K N 4.178 124.720 120.400 0.238 0.000 2.211 159 K HA 0.893 5.214 4.320 0.001 0.000 0.275 159 K C -0.851 175.888 176.600 0.232 0.000 1.024 159 K CA -0.492 55.910 56.287 0.191 0.000 0.887 159 K CB 2.076 34.688 32.500 0.185 0.000 1.084 159 K HN 0.647 nan 8.250 nan 0.000 0.463 160 A N 3.498 126.367 122.820 0.082 0.000 2.574 160 A HA 0.618 4.939 4.320 0.001 0.000 0.297 160 A C -2.947 174.520 177.584 -0.195 0.000 1.062 160 A CA -1.509 50.468 52.037 -0.101 0.000 0.686 160 A CB 1.731 20.632 19.000 -0.166 0.000 1.285 160 A HN 0.678 nan 8.150 nan 0.000 0.403 161 P HA 0.444 nan 4.420 nan 0.000 0.287 161 P C -0.491 176.678 177.300 -0.219 0.000 1.270 161 P CA -0.321 62.652 63.100 -0.212 0.000 0.844 161 P CB 1.448 33.038 31.700 -0.184 0.000 1.068 162 V N 3.490 123.313 119.914 -0.151 0.000 2.521 162 V HA 0.039 4.160 4.120 0.001 0.000 0.286 162 V C 0.950 176.983 176.094 -0.101 0.000 1.034 162 V CA 0.056 62.280 62.300 -0.126 0.000 1.045 162 V CB -0.212 31.557 31.823 -0.091 0.000 0.974 162 V HN 0.348 nan 8.190 nan 0.000 0.480 163 L N 4.632 125.802 121.223 -0.088 0.000 2.375 163 L HA 0.410 4.751 4.340 0.001 0.000 0.271 163 L C 0.963 177.813 176.870 -0.032 0.000 1.107 163 L CA -0.257 54.546 54.840 -0.061 0.000 0.806 163 L CB 1.533 43.561 42.059 -0.051 0.000 1.146 163 L HN 0.829 nan 8.230 nan 0.000 0.447 164 S N -0.192 115.494 115.700 -0.023 0.000 2.580 164 S HA -0.015 4.455 4.470 0.001 0.000 0.266 164 S C 0.505 175.105 174.600 0.001 0.000 1.354 164 S CA -0.469 57.724 58.200 -0.011 0.000 1.008 164 S CB 0.787 63.982 63.200 -0.008 0.000 0.898 164 S HN 0.643 nan 8.310 nan 0.000 0.555 165 D N 1.013 121.417 120.400 0.006 0.000 2.149 165 D HA -0.084 4.557 4.640 0.001 0.000 0.198 165 D C 2.103 178.416 176.300 0.022 0.000 0.990 165 D CA 1.649 55.660 54.000 0.017 0.000 0.839 165 D CB -0.346 40.463 40.800 0.016 0.000 0.948 165 D HN 0.557 nan 8.370 nan 0.000 0.460 166 S N -0.527 115.181 115.700 0.014 0.000 2.351 166 S HA -0.179 4.291 4.470 0.001 0.000 0.220 166 S C 2.068 176.676 174.600 0.013 0.000 1.035 166 S CA 1.871 60.079 58.200 0.013 0.000 1.031 166 S CB -0.362 62.841 63.200 0.006 0.000 0.928 166 S HN 0.148 nan 8.310 nan 0.000 0.433 167 S N 0.042 115.746 115.700 0.008 0.000 2.399 167 S HA -0.119 4.351 4.470 0.001 0.000 0.231 167 S C 2.112 176.723 174.600 0.018 0.000 1.022 167 S CA 1.051 59.253 58.200 0.003 0.000 0.983 167 S CB -0.886 62.312 63.200 -0.004 0.000 0.803 167 S HN 0.752 nan 8.310 nan 0.000 0.480 168 c N 2.078 120.701 118.600 0.038 0.000 2.476 168 c HA 0.048 4.619 4.570 0.001 0.000 0.278 168 c C 2.483 176.650 174.090 0.128 0.000 1.274 168 c CA 0.723 57.103 56.329 0.084 0.000 1.713 168 c CB -0.967 41.582 42.510 0.065 0.000 2.039 168 c HN 0.528 nan 8.230 nan 0.000 0.484 169 K N 1.116 121.570 120.400 0.090 0.000 2.148 169 K HA -0.091 4.230 4.320 0.001 0.000 0.204 169 K C 2.158 178.802 176.600 0.073 0.000 1.050 169 K CA 1.707 58.054 56.287 0.100 0.000 0.942 169 K CB -0.230 32.310 32.500 0.068 0.000 0.724 169 K HN 0.699 nan 8.250 nan 0.000 0.446 170 S N 0.292 116.012 115.700 0.033 0.000 2.423 170 S HA -0.058 4.413 4.470 0.001 0.000 0.231 170 S C 2.013 176.585 174.600 -0.047 0.000 1.014 170 S CA 1.160 59.359 58.200 -0.002 0.000 0.965 170 S CB -0.031 63.162 63.200 -0.012 0.000 0.785 170 S HN 0.035 nan 8.310 nan 0.000 0.495 171 S N 0.281 115.937 115.700 -0.075 0.000 2.406 171 S HA 0.149 4.619 4.470 0.001 0.000 0.228 171 S C -0.256 174.070 174.600 -0.457 0.000 1.020 171 S CA 0.525 58.554 58.200 -0.284 0.000 0.965 171 S CB -0.249 62.746 63.200 -0.341 0.000 0.798 171 S HN 0.728 nan 8.310 nan 0.000 0.488 172 Y N 0.784 121.107 120.300 0.039 0.000 2.511 172 Y HA 0.384 4.935 4.550 0.001 0.000 0.356 172 Y C -2.903 173.048 175.900 0.085 0.000 1.002 172 Y CA -2.933 55.223 58.100 0.094 0.000 1.127 172 Y CB 0.119 38.693 38.460 0.191 0.000 1.137 172 Y HN 0.014 nan 8.280 nan 0.000 0.652 173 P HA 0.020 nan 4.420 nan 0.000 0.260 173 P C 1.037 178.400 177.300 0.105 0.000 1.172 173 P CA 1.625 64.781 63.100 0.093 0.000 0.760 173 P CB 0.597 32.323 31.700 0.044 0.000 0.773 174 G N 3.157 112.012 108.800 0.092 0.000 2.166 174 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 174 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 174 G C 0.704 175.656 174.900 0.087 0.000 0.986 174 G CA 0.213 45.356 45.100 0.072 0.000 0.683 174 G HN 0.599 nan 8.290 nan 0.000 0.527 175 Q N -1.287 118.604 119.800 0.152 0.000 2.246 175 Q HA 0.371 4.711 4.340 0.001 0.000 0.222 175 Q C 0.302 176.437 176.000 0.225 0.000 0.851 175 Q CA -0.078 55.823 55.803 0.163 0.000 0.945 175 Q CB 0.935 29.821 28.738 0.246 0.000 1.122 175 Q HN 0.577 nan 8.270 nan 0.000 0.508 176 I N 1.815 122.508 120.570 0.206 0.000 2.315 176 I HA 0.084 4.255 4.170 0.001 0.000 0.291 176 I C 0.719 176.907 176.117 0.119 0.000 1.006 176 I CA -0.152 61.258 61.300 0.184 0.000 1.265 176 I CB 1.434 39.523 38.000 0.150 0.000 1.387 176 I HN -0.024 nan 8.210 nan 0.000 0.475 177 T N 1.436 116.059 114.554 0.115 0.000 2.884 177 T HA 0.426 4.776 4.350 0.001 0.000 0.277 177 T C 1.289 176.026 174.700 0.061 0.000 0.976 177 T CA -0.272 61.872 62.100 0.072 0.000 0.956 177 T CB 1.202 70.105 68.868 0.060 0.000 1.113 177 T HN 0.647 nan 8.240 nan 0.000 0.554 178 G N -0.007 108.814 108.800 0.035 0.000 2.776 178 G HA2 -0.039 3.921 3.960 0.001 0.000 0.209 178 G HA3 -0.039 3.921 3.960 0.001 0.000 0.209 178 G C 0.883 175.798 174.900 0.024 0.000 1.145 178 G CA -0.150 44.962 45.100 0.021 0.000 0.791 178 G HN 0.714 nan 8.290 nan 0.000 0.530 179 N N 0.207 118.940 118.700 0.055 0.000 2.273 179 N HA 0.269 5.010 4.740 0.001 0.000 0.231 179 N C -0.082 175.522 175.510 0.156 0.000 1.134 179 N CA 0.192 53.304 53.050 0.103 0.000 0.856 179 N CB 0.568 39.143 38.487 0.146 0.000 1.068 179 N HN 0.303 nan 8.380 nan 0.000 0.510 180 M N 1.221 120.891 119.600 0.118 0.000 2.501 180 M HA 0.500 4.981 4.480 0.001 0.000 0.293 180 M C -1.003 175.342 176.300 0.074 0.000 1.192 180 M CA -0.838 54.529 55.300 0.113 0.000 0.886 180 M CB 3.044 35.722 32.600 0.131 0.000 1.710 180 M HN -0.154 nan 8.290 nan 0.000 0.457 181 I N -1.083 119.530 120.570 0.071 0.000 2.865 181 I HA 0.648 4.819 4.170 0.001 0.000 0.302 181 I C -1.363 174.795 176.117 0.069 0.000 1.140 181 I CA -0.721 60.610 61.300 0.052 0.000 1.021 181 I CB 1.465 39.489 38.000 0.039 0.000 1.233 181 I HN 0.664 nan 8.210 nan 0.000 0.427 182 c N 3.558 122.183 118.600 0.041 0.000 2.358 182 c HA 0.786 5.356 4.570 0.001 0.000 0.342 182 c C 0.310 174.410 174.090 0.017 0.000 1.234 182 c CA -0.332 56.035 56.329 0.064 0.000 1.969 182 c CB 1.165 43.702 42.510 0.046 0.000 2.346 182 c HN 0.555 nan 8.230 nan 0.000 0.525 183 V N 3.879 123.813 119.914 0.034 0.000 2.439 183 V HA 0.336 4.457 4.120 0.001 0.000 0.277 183 V C -0.931 175.104 176.094 -0.099 0.000 1.008 183 V CA -0.210 61.992 62.300 -0.163 0.000 0.846 183 V CB 0.309 31.850 31.823 -0.471 0.000 1.031 183 V HN 0.709 nan 8.190 nan 0.000 0.441 184 F N 3.895 123.869 119.950 0.040 0.000 2.415 184 F HA 0.482 5.010 4.527 0.001 0.000 0.348 184 F C 1.189 177.003 175.800 0.024 0.000 1.119 184 F CA -0.652 57.364 58.000 0.027 0.000 1.069 184 F CB 1.562 40.577 39.000 0.025 0.000 1.124 184 F HN 0.282 nan 8.300 nan 0.000 0.472 185 L N 2.014 123.329 121.223 0.154 0.000 2.376 185 L HA -0.094 4.247 4.340 0.001 0.000 0.219 185 L C 2.030 178.954 176.870 0.089 0.000 1.133 185 L CA 0.827 55.719 54.840 0.087 0.000 0.816 185 L CB -0.460 41.625 42.059 0.043 0.000 0.933 185 L HN 0.697 nan 8.230 nan 0.000 0.449 186 E N 0.655 120.928 120.200 0.120 0.000 2.427 186 E HA 0.112 4.463 4.350 0.001 0.000 0.196 186 E C 0.810 177.449 176.600 0.065 0.000 1.028 186 E CA 0.441 56.885 56.400 0.073 0.000 0.864 186 E CB -0.035 29.699 29.700 0.056 0.000 0.813 186 E HN 0.241 nan 8.360 nan 0.000 0.514 187 G N 1.998 110.860 108.800 0.104 0.000 3.450 187 G HA2 -0.252 3.709 3.960 0.001 0.000 0.668 187 G HA3 -0.252 3.709 3.960 0.001 0.000 0.668 187 G C -0.728 174.204 174.900 0.052 0.000 0.941 187 G CA -0.171 44.984 45.100 0.090 0.000 0.766 187 G HN 0.238 nan 8.290 nan 0.000 0.451 188 K N 0.556 120.989 120.400 0.054 0.000 7.036 188 K HA 0.002 4.323 4.320 0.001 0.000 0.759 188 K C -0.468 176.262 176.600 0.217 0.000 2.417 188 K CA 1.379 57.730 56.287 0.106 0.000 1.750 188 K CB -0.234 32.285 32.500 0.031 0.000 1.984 188 K HN 1.113 nan 8.250 nan 0.000 0.300 189 D N -0.089 120.407 120.400 0.160 0.000 2.755 189 D HA 0.246 4.886 4.640 0.001 0.000 0.277 189 D C -1.165 175.212 176.300 0.128 0.000 1.261 189 D CA 0.133 54.233 54.000 0.167 0.000 0.759 189 D CB 1.274 42.157 40.800 0.139 0.000 1.279 189 D HN 0.330 nan 8.370 nan 0.000 0.420 190 S N -0.383 115.405 115.700 0.146 0.000 2.632 190 S HA 0.766 5.236 4.470 0.001 0.000 0.271 190 S C 0.048 174.694 174.600 0.077 0.000 1.260 190 S CA -0.492 57.780 58.200 0.120 0.000 1.010 190 S CB 1.502 64.808 63.200 0.176 0.000 0.965 190 S HN 0.669 nan 8.310 nan 0.000 0.534 191 c N 0.370 119.016 118.600 0.077 0.000 3.335 191 c HA 0.570 5.140 4.570 0.001 0.000 0.356 191 c C -1.076 173.087 174.090 0.122 0.000 1.570 191 c CA -0.492 55.880 56.329 0.071 0.000 1.271 191 c CB 1.080 43.610 42.510 0.033 0.000 1.873 191 c HN 1.007 nan 8.230 nan 0.000 0.439 192 Q N 0.592 120.476 119.800 0.139 0.000 2.304 192 Q HA 0.405 4.746 4.340 0.001 0.000 0.301 192 Q C 1.033 177.230 176.000 0.328 0.000 1.063 192 Q CA 2.166 58.101 55.803 0.221 0.000 0.947 192 Q CB 0.078 28.957 28.738 0.235 0.000 1.201 192 Q HN 1.494 nan 8.270 nan 0.000 0.389 193 G N 2.467 111.461 108.800 0.323 0.000 2.299 193 G HA2 -0.267 3.694 3.960 0.001 0.000 0.237 193 G HA3 -0.267 3.694 3.960 0.001 0.000 0.237 193 G C 0.573 175.700 174.900 0.378 0.000 1.027 193 G CA 0.226 45.564 45.100 0.397 0.000 0.619 193 G HN 0.638 nan 8.290 nan 0.000 0.513 194 D N 1.257 121.817 120.400 0.267 0.000 2.347 194 D HA 0.191 4.832 4.640 0.001 0.000 0.213 194 D C 1.424 177.828 176.300 0.174 0.000 0.985 194 D CA 0.786 54.910 54.000 0.208 0.000 0.879 194 D CB 0.033 40.923 40.800 0.150 0.000 0.919 194 D HN 0.397 nan 8.370 nan 0.000 0.526 195 S N -0.456 115.348 115.700 0.173 0.000 2.561 195 S HA 0.251 4.721 4.470 0.001 0.000 0.294 195 S C 1.611 176.244 174.600 0.055 0.000 1.294 195 S CA 0.850 59.139 58.200 0.149 0.000 1.055 195 S CB 0.819 64.153 63.200 0.224 0.000 0.819 195 S HN 0.479 nan 8.310 nan 0.000 0.503 196 G N 1.831 110.655 108.800 0.041 0.000 2.234 196 G HA2 -0.205 3.755 3.960 0.001 0.000 0.260 196 G HA3 -0.205 3.755 3.960 0.001 0.000 0.260 196 G C 0.433 175.376 174.900 0.071 0.000 0.987 196 G CA 0.076 45.183 45.100 0.012 0.000 0.625 196 G HN 1.137 nan 8.290 nan 0.000 0.532 197 G N 0.582 109.449 108.800 0.110 0.000 2.616 197 G HA2 0.628 4.589 3.960 0.001 0.000 0.268 197 G HA3 0.628 4.589 3.960 0.001 0.000 0.268 197 G C -1.974 173.014 174.900 0.147 0.000 1.213 197 G CA -0.330 44.849 45.100 0.133 0.000 0.926 197 G HN 0.343 nan 8.290 nan 0.000 0.523 198 P HA 0.362 nan 4.420 nan 0.000 0.282 198 P C -0.895 176.460 177.300 0.093 0.000 1.249 198 P CA -0.452 62.729 63.100 0.135 0.000 0.806 198 P CB 1.973 33.802 31.700 0.214 0.000 0.984 199 V N 3.326 123.254 119.914 0.024 0.000 2.380 199 V HA 0.223 4.343 4.120 0.001 0.000 0.286 199 V C 0.074 176.126 176.094 -0.070 0.000 1.015 199 V CA -0.633 61.625 62.300 -0.070 0.000 0.834 199 V CB 1.855 33.545 31.823 -0.221 0.000 1.009 199 V HN 0.267 nan 8.190 nan 0.000 0.428 200 V N 4.027 123.910 119.914 -0.050 0.000 2.417 200 V HA 0.507 4.627 4.120 0.001 0.000 0.291 200 V C -0.263 175.800 176.094 -0.052 0.000 1.024 200 V CA -0.342 61.911 62.300 -0.078 0.000 0.861 200 V CB 1.731 33.486 31.823 -0.113 0.000 0.985 200 V HN 0.963 nan 8.190 nan 0.000 0.436 201 c N 4.413 122.977 118.600 -0.060 0.000 2.396 201 c HA 0.483 5.054 4.570 0.001 0.000 0.321 201 c C 0.527 174.596 174.090 -0.035 0.000 1.233 201 c CA -1.174 55.128 56.329 -0.044 0.000 1.440 201 c CB 0.760 43.237 42.510 -0.054 0.000 2.110 201 c HN 0.965 nan 8.230 nan 0.000 0.473 202 N N 1.803 120.491 118.700 -0.020 0.000 2.714 202 N HA -0.197 4.543 4.740 0.001 0.000 0.252 202 N C 1.067 176.565 175.510 -0.021 0.000 1.014 202 N CA 1.772 54.813 53.050 -0.015 0.000 0.735 202 N CB -1.137 37.341 38.487 -0.015 0.000 0.924 202 N HN 1.663 nan 8.380 nan 0.000 0.540 203 G N -1.419 107.366 108.800 -0.025 0.000 2.168 203 G HA2 -0.345 3.615 3.960 0.001 0.000 0.263 203 G HA3 -0.345 3.615 3.960 0.001 0.000 0.263 203 G C 0.052 174.907 174.900 -0.074 0.000 0.977 203 G CA 1.092 46.169 45.100 -0.039 0.000 0.659 203 G HN 0.606 nan 8.290 nan 0.000 0.533 210 Q N 2.355 122.133 119.800 -0.037 0.000 2.392 210 Q HA 0.501 4.841 4.340 0.001 0.000 0.219 210 Q C 0.598 176.604 176.000 0.011 0.000 0.895 210 Q CA 0.828 56.622 55.803 -0.014 0.000 0.929 210 Q CB 1.785 30.501 28.738 -0.038 0.000 1.077 210 Q HN 0.751 nan 8.270 nan 0.000 0.532 211 G N 0.232 109.032 108.800 0.000 0.000 2.660 211 G HA2 0.675 4.636 3.960 0.001 0.000 0.294 211 G HA3 0.675 4.636 3.960 0.001 0.000 0.294 211 G C -1.283 173.692 174.900 0.124 0.000 1.369 211 G CA -0.543 44.593 45.100 0.061 0.000 0.912 211 G HN 0.007 nan 8.290 nan 0.000 0.479 212 I N 0.809 121.503 120.570 0.206 0.000 2.465 212 I HA 0.245 4.416 4.170 0.001 0.000 0.291 212 I C 0.046 176.341 176.117 0.296 0.000 1.014 212 I CA -1.083 60.336 61.300 0.198 0.000 1.093 212 I CB 2.365 40.431 38.000 0.109 0.000 1.267 212 I HN 0.121 nan 8.210 nan 0.000 0.431 213 V N 5.291 125.376 119.914 0.286 0.000 2.475 213 V HA -0.040 4.080 4.120 0.001 0.000 0.292 213 V C 0.821 176.952 176.094 0.062 0.000 1.003 213 V CA 0.802 63.180 62.300 0.131 0.000 1.120 213 V CB 0.653 32.572 31.823 0.161 0.000 0.937 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.107 120.751 115.700 -0.093 0.000 3.142 214 S HA 0.356 4.827 4.470 0.001 0.000 0.223 214 S C 0.076 174.771 174.600 0.158 0.000 0.939 214 S CA 0.053 58.344 58.200 0.151 0.000 0.826 214 S CB 0.508 63.827 63.200 0.197 0.000 0.823 214 S HN 0.880 nan 8.310 nan 0.000 0.612 215 W N -0.002 121.156 121.300 -0.236 0.000 2.962 215 W HA 0.642 5.303 4.660 0.001 0.000 0.405 215 W C -0.325 176.056 176.519 -0.229 0.000 1.121 215 W CA -0.372 56.835 57.345 -0.230 0.000 1.164 215 W CB 0.287 29.613 29.460 -0.224 0.000 1.489 215 W HN 0.636 nan 8.180 nan 0.000 0.599 216 G N -0.470 108.436 108.800 0.177 0.000 2.315 216 G HA2 0.366 4.326 3.960 0.001 0.000 0.294 216 G HA3 0.366 4.326 3.960 0.001 0.000 0.294 216 G C -2.796 172.336 174.900 0.386 0.000 1.300 216 G CA -0.872 44.245 45.100 0.029 0.000 0.843 216 G HN 0.900 nan 8.290 nan 0.000 0.527 220 c N 0.648 119.269 118.600 0.035 0.000 3.370 220 c HA 0.797 5.367 4.570 0.001 0.000 0.190 220 c C -0.170 173.960 174.090 0.066 0.000 1.647 220 c CA -0.395 55.967 56.329 0.054 0.000 1.277 220 c CB -1.168 41.362 42.510 0.033 0.000 2.037 220 c HN 0.645 nan 8.230 nan 0.000 0.537 221 Q N 0.669 120.531 119.800 0.103 0.000 2.938 221 Q HA 0.093 4.433 4.340 0.001 0.000 0.230 221 Q C -1.337 174.714 176.000 0.085 0.000 1.008 221 Q CA -0.646 55.218 55.803 0.103 0.000 0.925 221 Q CB 1.145 29.978 28.738 0.159 0.000 2.116 221 Q HN 0.677 nan 8.270 nan 0.000 0.515 222 K N 1.703 122.139 120.400 0.060 0.000 2.436 222 K HA 0.243 4.563 4.320 0.001 0.000 0.275 222 K C 0.008 176.616 176.600 0.013 0.000 0.999 222 K CA 0.163 56.474 56.287 0.041 0.000 0.980 222 K CB 0.336 32.852 32.500 0.027 0.000 0.919 222 K HN 0.655 nan 8.250 nan 0.000 0.484 223 N N 0.759 119.458 118.700 -0.001 0.000 2.800 223 N HA -0.144 4.596 4.740 0.001 0.000 0.250 223 N C -1.085 174.347 175.510 -0.130 0.000 1.078 223 N CA 0.994 54.008 53.050 -0.059 0.000 0.804 223 N CB -0.558 37.882 38.487 -0.078 0.000 1.135 223 N HN 0.681 nan 8.380 nan 0.000 0.565 224 K N 0.132 120.503 120.400 -0.048 0.000 3.029 224 K HA 0.272 4.593 4.320 0.001 0.000 0.169 224 K C -2.451 174.229 176.600 0.134 0.000 1.090 224 K CA -1.052 55.214 56.287 -0.036 0.000 0.883 224 K CB 2.009 34.567 32.500 0.098 0.000 1.080 224 K HN 0.116 nan 8.250 nan 0.000 0.613 225 P HA 0.048 nan 4.420 nan 0.000 0.272 225 P C 0.453 177.835 177.300 0.136 0.000 1.240 225 P CA -0.127 63.057 63.100 0.140 0.000 0.791 225 P CB 0.794 32.553 31.700 0.098 0.000 0.978 226 G N 0.198 109.057 108.800 0.098 0.000 2.491 226 G HA2 0.369 4.329 3.960 0.001 0.000 0.238 226 G HA3 0.369 4.329 3.960 0.001 0.000 0.238 226 G C -0.486 174.272 174.900 -0.236 0.000 1.277 226 G CA -0.326 44.712 45.100 -0.104 0.000 0.851 226 G HN 0.351 nan 8.290 nan 0.000 0.573 227 V N 2.141 121.599 119.914 -0.759 0.000 2.513 227 V HA 0.488 4.608 4.120 0.001 0.000 0.299 227 V C -0.925 174.685 176.094 -0.807 0.000 1.035 227 V CA -0.642 61.176 62.300 -0.803 0.000 0.889 227 V CB 1.063 31.882 31.823 -1.674 0.000 0.988 227 V HN 0.630 nan 8.190 nan 0.000 0.440 228 Y N 0.569 120.745 120.300 -0.207 0.000 2.499 228 Y HA 0.481 5.032 4.550 0.001 0.000 0.347 228 Y C 0.765 176.668 175.900 0.005 0.000 0.987 228 Y CA -0.953 57.107 58.100 -0.066 0.000 1.044 228 Y CB 1.793 40.227 38.460 -0.043 0.000 1.245 228 Y HN 0.557 nan 8.280 nan 0.000 0.461 229 T N 2.511 117.174 114.554 0.182 0.000 2.853 229 T HA 0.033 4.384 4.350 0.001 0.000 0.298 229 T C 0.107 174.916 174.700 0.183 0.000 0.978 229 T CA -0.363 61.831 62.100 0.156 0.000 1.152 229 T CB 0.103 69.006 68.868 0.059 0.000 0.914 229 T HN 0.393 nan 8.240 nan 0.000 0.539 230 K N 3.992 124.526 120.400 0.223 0.000 2.150 230 K HA 0.203 4.523 4.320 0.001 0.000 0.261 230 K C 1.059 177.822 176.600 0.272 0.000 1.127 230 K CA -0.338 56.063 56.287 0.189 0.000 0.989 230 K CB -0.132 32.448 32.500 0.133 0.000 1.475 230 K HN 0.403 nan 8.250 nan 0.000 0.391 231 V N 2.961 123.010 119.914 0.224 0.000 2.453 231 V HA -0.356 3.764 4.120 0.001 0.000 0.252 231 V C 2.261 178.490 176.094 0.226 0.000 1.068 231 V CA 1.935 64.391 62.300 0.261 0.000 1.070 231 V CB -1.040 30.869 31.823 0.142 0.000 0.664 231 V HN 0.982 nan 8.190 nan 0.000 0.461 232 c N 0.085 118.757 118.600 0.120 0.000 2.430 232 c HA -0.022 4.548 4.570 0.001 0.000 0.288 232 c C 2.108 176.210 174.090 0.020 0.000 1.448 232 c CA 0.446 56.812 56.329 0.061 0.000 1.784 232 c CB -1.710 40.816 42.510 0.027 0.000 1.776 232 c HN 0.574 nan 8.230 nan 0.000 0.547 233 N N -0.226 118.456 118.700 -0.031 0.000 2.422 233 N HA 0.089 4.829 4.740 0.001 0.000 0.181 233 N C 0.570 175.861 175.510 -0.364 0.000 1.080 233 N CA 0.792 53.690 53.050 -0.255 0.000 0.893 233 N CB -0.297 37.912 38.487 -0.465 0.000 0.973 233 N HN 0.743 nan 8.380 nan 0.000 0.456 234 Y N -0.900 119.460 120.300 0.101 0.000 2.531 234 Y HA 0.254 4.804 4.550 0.001 0.000 0.249 234 Y C 1.762 177.786 175.900 0.206 0.000 1.168 234 Y CA -0.282 57.934 58.100 0.193 0.000 1.226 234 Y CB 0.246 38.842 38.460 0.227 0.000 1.177 234 Y HN -0.205 nan 8.280 nan 0.000 0.527 235 V N 0.352 120.387 119.914 0.202 0.000 2.332 235 V HA -0.363 3.757 4.120 0.001 0.000 0.248 235 V C 1.827 177.982 176.094 0.101 0.000 1.055 235 V CA 2.407 64.783 62.300 0.127 0.000 1.038 235 V CB -0.541 31.320 31.823 0.064 0.000 0.651 235 V HN 0.556 nan 8.190 nan 0.000 0.450 236 N N -1.337 117.427 118.700 0.106 0.000 2.120 236 N HA -0.261 4.480 4.740 0.001 0.000 0.188 236 N C 1.714 177.287 175.510 0.105 0.000 1.024 236 N CA 1.664 54.763 53.050 0.080 0.000 0.852 236 N CB -0.246 38.289 38.487 0.080 0.000 1.003 236 N HN 0.663 nan 8.380 nan 0.000 0.424 237 W N 2.307 123.640 121.300 0.056 0.000 2.358 237 W HA -0.030 4.630 4.660 0.001 0.000 0.303 237 W C 1.753 178.269 176.519 -0.004 0.000 1.208 237 W CA 0.989 58.370 57.345 0.060 0.000 1.274 237 W CB -0.311 29.271 29.460 0.204 0.000 1.138 237 W HN -0.023 nan 8.180 nan 0.000 0.515 238 I N 0.357 120.890 120.570 -0.062 0.000 2.179 238 I HA -0.345 3.825 4.170 0.001 0.000 0.242 238 I C 2.790 178.658 176.117 -0.415 0.000 1.088 238 I CA 1.763 62.873 61.300 -0.318 0.000 1.357 238 I CB -0.939 37.025 38.000 -0.060 0.000 1.051 238 I HN 0.107 nan 8.210 nan 0.000 0.409 239 Q N 1.338 120.995 119.800 -0.238 0.000 2.050 239 Q HA -0.268 4.073 4.340 0.001 0.000 0.202 239 Q C 2.095 177.931 176.000 -0.273 0.000 0.980 239 Q CA 1.913 57.579 55.803 -0.228 0.000 0.840 239 Q CB -0.212 28.456 28.738 -0.118 0.000 0.898 239 Q HN 0.563 nan 8.270 nan 0.000 0.424 240 Q N -0.624 119.026 119.800 -0.250 0.000 2.124 240 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 240 Q C 2.060 177.863 176.000 -0.328 0.000 0.977 240 Q CA 2.011 57.677 55.803 -0.228 0.000 0.850 240 Q CB 0.048 28.697 28.738 -0.149 0.000 0.901 240 Q HN 0.410 nan 8.270 nan 0.000 0.429 241 T N 0.789 115.016 114.554 -0.544 0.000 2.777 241 T HA -0.078 4.273 4.350 0.001 0.000 0.266 241 T C 1.793 176.127 174.700 -0.610 0.000 1.040 241 T CA 0.856 62.584 62.100 -0.619 0.000 1.141 241 T CB -0.117 68.137 68.868 -1.024 0.000 0.868 241 T HN 0.193 nan 8.240 nan 0.000 0.444 242 I N 1.242 121.327 120.570 -0.808 0.000 2.286 242 I HA -0.159 4.011 4.170 0.001 0.000 0.248 242 I C 2.796 178.719 176.117 -0.324 0.000 1.115 242 I CA 1.013 61.764 61.300 -0.916 0.000 1.392 242 I CB -0.324 37.098 38.000 -0.964 0.000 1.065 242 I HN 0.192 nan 8.210 nan 0.000 0.418 243 A N 0.336 123.006 122.820 -0.251 0.000 1.969 243 A HA -0.027 4.293 4.320 0.001 0.000 0.218 243 A C 2.416 179.961 177.584 -0.064 0.000 1.169 243 A CA 1.541 53.508 52.037 -0.117 0.000 0.635 243 A CB -0.548 18.387 19.000 -0.108 0.000 0.810 243 A HN 0.422 nan 8.150 nan 0.000 0.445 244 A N -0.690 122.078 122.820 -0.086 0.000 2.072 244 A HA 0.182 4.503 4.320 0.001 0.000 0.216 244 A C 0.833 178.431 177.584 0.024 0.000 1.156 244 A CA 0.808 52.823 52.037 -0.037 0.000 0.701 244 A CB -0.177 18.787 19.000 -0.060 0.000 0.816 244 A HN 0.601 nan 8.150 nan 0.000 0.458 245 N N 0.000 118.748 118.700 0.080 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.674 38.487 0.311 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667