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 1tx6_1_C 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 0.000 176.095 176.117 -0.036 0.000 1.063 16 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 17 V N 4.529 124.438 119.914 -0.008 0.000 2.439 17 V HA 0.659 4.779 4.120 0.001 0.000 0.282 17 V C 1.227 177.318 176.094 -0.004 0.000 1.039 17 V CA 0.739 63.032 62.300 -0.011 0.000 0.913 17 V CB 1.297 33.121 31.823 0.002 0.000 0.983 17 V HN 1.121 nan 8.190 nan 0.000 0.460 18 G N 3.636 112.427 108.800 -0.015 0.000 2.143 18 G HA2 -0.156 3.804 3.960 0.001 0.000 0.248 18 G HA3 -0.156 3.804 3.960 0.001 0.000 0.248 18 G C 0.478 175.382 174.900 0.006 0.000 0.991 18 G CA 0.243 45.332 45.100 -0.018 0.000 0.689 18 G HN 1.277 nan 8.290 nan 0.000 0.522 19 G N -0.709 108.096 108.800 0.007 0.000 2.736 19 G HA2 0.862 4.823 3.960 0.001 0.000 0.229 19 G HA3 0.862 4.823 3.960 0.001 0.000 0.229 19 G C -0.388 174.563 174.900 0.086 0.000 1.380 19 G CA -0.378 44.736 45.100 0.024 0.000 1.040 19 G HN 1.352 nan 8.290 nan 0.000 0.568 20 Y N -2.986 117.296 120.300 -0.030 0.000 2.562 20 Y HA 0.644 5.194 4.550 0.000 0.000 0.345 20 Y C -0.174 175.709 175.900 -0.029 0.000 1.045 20 Y CA -1.463 56.621 58.100 -0.026 0.000 1.028 20 Y CB 0.518 38.966 38.460 -0.020 0.000 1.297 20 Y HN 0.421 nan 8.280 nan 0.000 0.463 21 T N 3.066 117.646 114.554 0.043 0.000 2.793 21 T HA 0.160 4.511 4.350 0.001 0.000 0.289 21 T C 0.119 174.841 174.700 0.037 0.000 0.956 21 T CA -0.117 61.983 62.100 -0.000 0.000 1.177 21 T CB -0.822 68.089 68.868 0.071 0.000 0.897 21 T HN 0.774 nan 8.240 nan 0.000 0.533 22 c N 3.076 121.620 118.600 -0.093 0.000 2.700 22 c HA 0.563 5.133 4.570 0.001 0.000 0.397 22 c C 1.494 175.624 174.090 0.065 0.000 1.301 22 c CA -1.249 55.054 56.329 -0.043 0.000 2.219 22 c CB -0.650 41.773 42.510 -0.145 0.000 2.699 22 c HN 0.995 nan 8.230 nan 0.000 0.669 23 A N 1.679 124.521 122.820 0.037 0.000 2.425 23 A HA 0.523 4.843 4.320 0.001 0.000 0.249 23 A C 0.658 178.124 177.584 -0.198 0.000 1.084 23 A CA 0.134 52.155 52.037 -0.027 0.000 0.781 23 A CB -0.108 18.886 19.000 -0.010 0.000 1.019 23 A HN 1.650 nan 8.150 nan 0.000 0.490 24 A N 3.196 125.778 122.820 -0.398 0.000 2.573 24 A HA 0.242 4.562 4.320 0.001 0.000 0.250 24 A C 0.877 178.245 177.584 -0.360 0.000 1.049 24 A CA 0.539 52.109 52.037 -0.778 0.000 0.767 24 A CB -0.624 18.045 19.000 -0.552 0.000 0.965 24 A HN 1.229 nan 8.150 nan 0.000 0.514 25 N N 0.990 119.514 118.700 -0.294 0.000 2.708 25 N HA -0.213 4.527 4.740 0.001 0.000 0.249 25 N C 0.947 176.391 175.510 -0.111 0.000 1.097 25 N CA 1.313 54.286 53.050 -0.128 0.000 0.710 25 N CB -1.486 36.955 38.487 -0.077 0.000 1.032 25 N HN 1.088 nan 8.380 nan 0.000 0.551 26 S N -1.203 114.422 115.700 -0.126 0.000 2.548 26 S HA 0.141 4.612 4.470 0.001 0.000 0.215 26 S C 0.848 175.376 174.600 -0.121 0.000 0.976 26 S CA -0.053 58.095 58.200 -0.087 0.000 0.908 26 S CB 0.440 63.607 63.200 -0.055 0.000 0.781 26 S HN 0.270 nan 8.310 nan 0.000 0.519 27 I N 2.888 123.328 120.570 -0.216 0.000 2.934 27 I HA 0.315 4.485 4.170 0.001 0.000 0.312 27 I C -1.981 173.833 176.117 -0.505 0.000 1.342 27 I CA -2.580 58.447 61.300 -0.455 0.000 0.946 27 I CB 0.004 37.713 38.000 -0.485 0.000 2.034 27 I HN 0.040 nan 8.210 nan 0.000 0.604 28 P HA -0.207 nan 4.420 nan 0.000 0.220 28 P C 1.096 178.351 177.300 -0.075 0.000 1.144 28 P CA 1.758 64.788 63.100 -0.117 0.000 0.800 28 P CB -0.104 31.595 31.700 -0.001 0.000 0.772 29 Y N -1.516 118.805 120.300 0.036 0.000 2.466 29 Y HA 0.411 4.962 4.550 0.002 0.000 0.272 29 Y C 1.175 177.108 175.900 0.055 0.000 1.169 29 Y CA -1.104 57.022 58.100 0.045 0.000 1.285 29 Y CB -1.270 37.212 38.460 0.036 0.000 1.078 29 Y HN -0.146 nan 8.280 nan 0.000 0.523 30 Q N 2.846 122.486 119.800 -0.266 0.000 2.296 30 Q HA 0.432 4.773 4.340 0.001 0.000 0.262 30 Q C -0.491 175.577 176.000 0.113 0.000 0.981 30 Q CA -0.445 55.311 55.803 -0.079 0.000 0.905 30 Q CB 1.085 29.669 28.738 -0.257 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.399 31 V N 0.792 120.815 119.914 0.181 0.000 3.046 31 V HA 0.864 4.984 4.120 0.001 0.000 0.316 31 V C -0.579 175.666 176.094 0.250 0.000 1.104 31 V CA -0.843 61.567 62.300 0.183 0.000 1.006 31 V CB 1.971 33.851 31.823 0.095 0.000 1.058 31 V HN 0.699 nan 8.190 nan 0.000 0.440 32 S N 1.805 117.570 115.700 0.109 0.000 2.482 32 S HA 0.716 5.186 4.470 0.001 0.000 0.303 32 S C -0.774 173.738 174.600 -0.146 0.000 1.091 32 S CA -0.759 57.473 58.200 0.053 0.000 1.057 32 S CB 0.951 64.022 63.200 -0.215 0.000 1.031 32 S HN 0.787 nan 8.310 nan 0.000 0.485 33 L N 5.249 126.279 121.223 -0.321 0.000 2.257 33 L HA 0.498 4.838 4.340 0.001 0.000 0.290 33 L C 0.512 176.954 176.870 -0.713 0.000 1.044 33 L CA -0.595 53.910 54.840 -0.559 0.000 0.810 33 L CB 0.805 42.376 42.059 -0.812 0.000 1.193 33 L HN 0.683 nan 8.230 nan 0.000 0.425 38 G N 0.690 109.497 108.800 0.012 0.000 2.545 38 G HA2 0.161 4.121 3.960 0.001 0.000 0.195 38 G HA3 0.161 4.121 3.960 0.001 0.000 0.195 38 G C 0.005 174.907 174.900 0.004 0.000 1.009 38 G CA 0.321 45.419 45.100 -0.004 0.000 0.703 38 G HN 2.122 nan 8.290 nan 0.000 0.479 39 S N -1.008 114.714 115.700 0.036 0.000 2.578 39 S HA 0.535 5.005 4.470 0.001 0.000 0.272 39 S C -0.835 173.830 174.600 0.107 0.000 1.145 39 S CA 0.019 58.244 58.200 0.041 0.000 0.835 39 S CB 1.584 64.801 63.200 0.027 0.000 1.104 39 S HN 1.440 nan 8.310 nan 0.000 0.458 40 H N 1.177 120.217 119.070 -0.050 0.000 2.964 40 H HA 0.423 4.979 4.556 0.001 0.000 0.328 40 H C 0.355 175.716 175.328 0.055 0.000 1.030 40 H CA 0.869 56.856 56.048 -0.101 0.000 1.445 40 H CB 0.220 29.868 29.762 -0.190 0.000 1.449 40 H HN 0.681 nan 8.280 nan 0.000 0.581 41 F N 0.672 120.263 119.950 -0.598 0.000 2.912 41 F HA 0.421 4.947 4.527 -0.001 0.000 0.357 41 F C -0.470 175.098 175.800 -0.387 0.000 1.003 41 F CA -0.692 57.087 58.000 -0.368 0.000 1.132 41 F CB -0.007 38.883 39.000 -0.184 0.000 1.055 41 F HN 0.471 nan 8.300 nan 0.000 0.572 42 c N 0.476 118.417 118.600 -1.097 0.000 3.321 42 c HA 0.815 5.385 4.570 0.001 0.000 0.329 42 c C 0.652 174.506 174.090 -0.394 0.000 1.394 42 c CA -0.428 55.561 56.329 -0.567 0.000 1.291 42 c CB 1.211 43.451 42.510 -0.450 0.000 1.606 42 c HN 0.693 nan 8.230 nan 0.000 0.463 43 G N -0.398 108.366 108.800 -0.061 0.000 2.753 43 G HA2 0.855 4.816 3.960 0.001 0.000 0.285 43 G HA3 0.855 4.816 3.960 0.001 0.000 0.285 43 G C -0.433 174.485 174.900 0.030 0.000 1.344 43 G CA 0.053 45.218 45.100 0.108 0.000 1.050 43 G HN 1.485 nan 8.290 nan 0.000 0.532 44 G N -1.947 106.909 108.800 0.093 0.000 2.523 44 G HA2 0.501 4.461 3.960 0.001 0.000 0.291 44 G HA3 0.501 4.461 3.960 0.001 0.000 0.291 44 G C -1.454 173.528 174.900 0.136 0.000 1.450 44 G CA -0.275 44.874 45.100 0.081 0.000 0.790 44 G HN 0.855 nan 8.290 nan 0.000 0.496 45 S N -0.389 115.397 115.700 0.143 0.000 2.561 45 S HA 0.471 4.941 4.470 0.001 0.000 0.303 45 S C -0.650 174.054 174.600 0.173 0.000 1.110 45 S CA -0.507 57.812 58.200 0.198 0.000 1.034 45 S CB 1.597 64.897 63.200 0.167 0.000 1.010 45 S HN 0.790 nan 8.310 nan 0.000 0.482 46 L N 5.564 126.908 121.223 0.203 0.000 2.385 46 L HA 0.413 4.754 4.340 0.001 0.000 0.281 46 L C 0.498 177.456 176.870 0.147 0.000 1.106 46 L CA 0.366 55.306 54.840 0.168 0.000 0.856 46 L CB -0.141 42.014 42.059 0.162 0.000 1.186 46 L HN 0.804 nan 8.230 nan 0.000 0.453 47 I N 1.460 122.113 120.570 0.138 0.000 4.082 47 I HA 0.430 4.601 4.170 0.001 0.000 0.337 47 I C 0.154 176.339 176.117 0.114 0.000 1.352 47 I CA -0.141 61.219 61.300 0.099 0.000 1.097 47 I CB 0.066 38.115 38.000 0.082 0.000 1.048 47 I HN 0.605 nan 8.210 nan 0.000 0.393 48 N N 0.308 119.105 118.700 0.161 0.000 2.745 48 N HA 0.151 4.892 4.740 0.001 0.000 0.256 48 N C 0.104 175.711 175.510 0.162 0.000 1.268 48 N CA -0.002 53.155 53.050 0.177 0.000 0.887 48 N CB 2.053 40.703 38.487 0.272 0.000 1.575 48 N HN -0.070 nan 8.380 nan 0.000 0.496 49 S N 1.215 116.992 115.700 0.128 0.000 2.407 49 S HA -0.190 4.281 4.470 0.001 0.000 0.235 49 S C 0.974 175.607 174.600 0.056 0.000 1.036 49 S CA 1.592 59.843 58.200 0.085 0.000 1.013 49 S CB -0.092 63.151 63.200 0.071 0.000 0.820 49 S HN 0.649 nan 8.310 nan 0.000 0.476 50 Q N -1.845 117.998 119.800 0.072 0.000 2.149 50 Q HA 0.211 4.551 4.340 0.001 0.000 0.221 50 Q C -1.091 174.704 176.000 -0.342 0.000 0.807 50 Q CA -0.209 55.522 55.803 -0.120 0.000 1.000 50 Q CB 0.680 29.318 28.738 -0.166 0.000 1.157 50 Q HN 0.473 nan 8.270 nan 0.000 0.487 51 W N 0.708 122.018 121.300 0.016 0.000 2.683 51 W HA 0.537 5.198 4.660 0.001 0.000 0.329 51 W C -0.857 175.680 176.519 0.029 0.000 1.037 51 W CA -0.648 56.707 57.345 0.017 0.000 1.232 51 W CB 1.506 30.970 29.460 0.006 0.000 1.390 51 W HN -0.308 nan 8.180 nan 0.000 0.465 52 V N 4.141 124.195 119.914 0.234 0.000 2.555 52 V HA 0.524 4.645 4.120 0.001 0.000 0.302 52 V C -0.434 175.778 176.094 0.196 0.000 1.038 52 V CA -1.089 61.313 62.300 0.169 0.000 0.887 52 V CB 1.718 33.591 31.823 0.083 0.000 0.991 52 V HN 0.267 nan 8.190 nan 0.000 0.434 53 V N 3.881 123.892 119.914 0.162 0.000 2.427 53 V HA 0.723 4.844 4.120 0.001 0.000 0.286 53 V C 0.211 176.364 176.094 0.097 0.000 1.034 53 V CA 0.192 62.579 62.300 0.145 0.000 0.893 53 V CB 1.543 33.444 31.823 0.130 0.000 0.982 53 V HN 0.977 nan 8.190 nan 0.000 0.452 54 S N 2.924 118.667 115.700 0.071 0.000 3.144 54 S HA 0.898 5.368 4.470 0.001 0.000 0.325 54 S C -0.709 173.876 174.600 -0.025 0.000 1.161 54 S CA 0.129 58.340 58.200 0.018 0.000 0.920 54 S CB 1.663 64.855 63.200 -0.012 0.000 1.340 54 S HN 1.101 nan 8.310 nan 0.000 0.681 55 A N 0.389 123.150 122.820 -0.098 0.000 2.324 55 A HA 0.793 5.113 4.320 0.001 0.000 0.330 55 A C 1.013 178.436 177.584 -0.268 0.000 1.165 55 A CA 0.074 52.009 52.037 -0.170 0.000 0.813 55 A CB 0.769 19.645 19.000 -0.208 0.000 1.197 55 A HN 1.316 nan 8.150 nan 0.000 0.484 56 A N 1.016 123.614 122.820 -0.370 0.000 1.972 56 A HA -0.155 4.165 4.320 0.001 0.000 0.219 56 A C 1.698 178.952 177.584 -0.550 0.000 1.169 56 A CA 1.809 53.473 52.037 -0.621 0.000 0.635 56 A CB -0.954 17.241 19.000 -1.342 0.000 0.810 56 A HN 1.078 nan 8.150 nan 0.000 0.446 57 H N -2.437 116.429 119.070 -0.341 0.000 2.556 57 H HA 0.036 4.592 4.556 0.000 0.000 0.268 57 H C 1.250 176.634 175.328 0.093 0.000 0.996 57 H CA 1.096 57.150 56.048 0.010 0.000 1.157 57 H CB -0.643 29.231 29.762 0.186 0.000 1.355 57 H HN 0.387 nan 8.280 nan 0.000 0.597 58 c N 1.149 119.554 118.600 -0.324 0.000 2.697 58 c HA 0.088 4.658 4.570 0.001 0.000 0.267 58 c C 0.837 175.001 174.090 0.122 0.000 1.278 58 c CA -0.685 55.601 56.329 -0.070 0.000 1.708 58 c CB -2.113 40.314 42.510 -0.139 0.000 1.860 58 c HN 0.568 nan 8.230 nan 0.000 0.589 59 Y N 2.798 123.074 120.300 -0.040 0.000 2.702 59 Y HA 0.313 4.863 4.550 0.001 0.000 0.336 59 Y C 0.174 176.068 175.900 -0.010 0.000 1.235 59 Y CA 0.944 59.038 58.100 -0.009 0.000 1.492 59 Y CB 0.202 38.642 38.460 -0.034 0.000 1.308 59 Y HN 0.158 nan 8.280 nan 0.000 0.589 60 K N 2.234 122.063 120.400 -0.952 0.000 2.557 60 K HA 0.270 4.590 4.320 0.001 0.000 0.261 60 K C 0.352 176.400 176.600 -0.920 0.000 0.932 60 K CA -0.027 55.833 56.287 -0.712 0.000 0.829 60 K CB 1.417 33.658 32.500 -0.432 0.000 1.358 60 K HN 0.586 nan 8.250 nan 0.000 0.430 61 S N 2.516 117.913 115.700 -0.504 0.000 2.365 61 S HA -0.115 4.355 4.470 0.001 0.000 0.225 61 S C 0.330 174.803 174.600 -0.212 0.000 1.039 61 S CA 0.875 58.918 58.200 -0.263 0.000 1.033 61 S CB -0.318 62.838 63.200 -0.074 0.000 0.887 61 S HN 0.565 nan 8.310 nan 0.000 0.447 62 R N 0.343 120.731 120.500 -0.186 0.000 2.513 62 R HA 0.719 5.060 4.340 0.001 0.000 0.301 62 R C -1.303 174.939 176.300 -0.097 0.000 0.968 62 R CA -0.337 55.692 56.100 -0.119 0.000 0.872 62 R CB 1.648 31.901 30.300 -0.078 0.000 1.177 62 R HN 0.293 nan 8.270 nan 0.000 0.444 63 I N 1.913 122.442 120.570 -0.067 0.000 2.582 63 I HA 0.236 4.406 4.170 0.001 0.000 0.292 63 I C -0.600 175.492 176.117 -0.042 0.000 1.066 63 I CA -0.773 60.521 61.300 -0.011 0.000 1.053 63 I CB 2.589 40.593 38.000 0.006 0.000 1.241 63 I HN 0.431 nan 8.210 nan 0.000 0.421 64 Q N 5.448 125.216 119.800 -0.054 0.000 2.348 64 Q HA 0.463 4.803 4.340 0.001 0.000 0.265 64 Q C -1.563 174.340 176.000 -0.162 0.000 0.998 64 Q CA -0.658 55.081 55.803 -0.106 0.000 0.831 64 Q CB 1.995 30.653 28.738 -0.133 0.000 1.251 64 Q HN 0.523 nan 8.270 nan 0.000 0.456 65 V N 4.974 124.808 119.914 -0.133 0.000 2.389 65 V HA 0.272 4.393 4.120 0.001 0.000 0.264 65 V C 0.054 176.051 176.094 -0.161 0.000 1.049 65 V CA -0.293 61.930 62.300 -0.129 0.000 0.932 65 V CB 0.771 32.552 31.823 -0.070 0.000 1.011 65 V HN 0.670 nan 8.190 nan 0.000 0.475 66 R N 4.333 124.697 120.500 -0.226 0.000 2.198 66 R HA 0.608 4.949 4.340 0.001 0.000 0.339 66 R C -0.717 175.549 176.300 -0.056 0.000 1.020 66 R CA -0.142 55.798 56.100 -0.265 0.000 0.864 66 R CB 0.611 30.639 30.300 -0.452 0.000 1.105 66 R HN 0.585 nan 8.270 nan 0.000 0.463 70 E N -0.165 120.151 120.200 0.194 0.000 2.349 70 E HA 0.481 4.831 4.350 0.001 0.000 0.265 70 E C 0.440 177.295 176.600 0.426 0.000 1.064 70 E CA -0.271 56.262 56.400 0.222 0.000 0.886 70 E CB 2.098 31.819 29.700 0.036 0.000 1.036 70 E HN 0.364 nan 8.360 nan 0.000 0.413 71 H N 0.903 120.126 119.070 0.255 0.000 1.785 71 H HA 0.105 4.661 4.556 0.001 0.000 0.156 71 H C -0.277 175.239 175.328 0.314 0.000 1.015 71 H CA 0.058 56.279 56.048 0.289 0.000 1.056 71 H CB 0.353 30.199 29.762 0.140 0.000 0.903 71 H HN 0.329 nan 8.280 nan 0.000 0.313 72 N N 2.131 120.831 118.700 0.001 0.000 2.678 72 N HA 0.090 4.830 4.740 0.001 0.000 0.231 72 N C 1.238 176.687 175.510 -0.101 0.000 1.038 72 N CA 0.022 53.017 53.050 -0.093 0.000 0.932 72 N CB 0.154 38.590 38.487 -0.084 0.000 1.176 72 N HN 0.637 nan 8.380 nan 0.000 0.511 73 I N -1.005 119.411 120.570 -0.256 0.000 2.623 73 I HA -0.124 4.046 4.170 0.001 0.000 0.261 73 I C -0.032 175.970 176.117 -0.191 0.000 1.204 73 I CA 1.302 62.372 61.300 -0.384 0.000 1.444 73 I CB 0.063 37.611 38.000 -0.752 0.000 1.094 73 I HN 0.092 nan 8.210 nan 0.000 0.451 74 D N 1.056 121.386 120.400 -0.116 0.000 2.363 74 D HA 0.284 4.924 4.640 0.001 0.000 0.214 74 D C 0.040 176.323 176.300 -0.028 0.000 1.093 74 D CA 0.359 54.323 54.000 -0.060 0.000 0.837 74 D CB 1.249 42.025 40.800 -0.041 0.000 0.948 74 D HN 0.235 nan 8.370 nan 0.000 0.507 75 V N 1.825 121.725 119.914 -0.023 0.000 2.569 75 V HA 0.153 4.273 4.120 0.001 0.000 0.301 75 V C -0.432 175.668 176.094 0.010 0.000 1.044 75 V CA -1.065 61.233 62.300 -0.003 0.000 0.874 75 V CB 2.688 34.511 31.823 0.000 0.000 1.002 75 V HN -0.073 nan 8.190 nan 0.000 0.424 76 L N 4.409 125.637 121.223 0.008 0.000 2.485 76 L HA 0.310 4.650 4.340 0.001 0.000 0.279 76 L C 0.997 177.870 176.870 0.005 0.000 1.124 76 L CA 1.110 55.951 54.840 0.002 0.000 0.888 76 L CB 0.059 42.102 42.059 -0.026 0.000 1.217 76 L HN 0.757 nan 8.230 nan 0.000 0.464 77 E N 3.264 123.477 120.200 0.023 0.000 2.460 77 E HA 0.256 4.606 4.350 0.001 0.000 0.200 77 E C 1.182 177.794 176.600 0.021 0.000 1.011 77 E CA 0.532 56.951 56.400 0.032 0.000 0.912 77 E CB 0.539 30.279 29.700 0.068 0.000 0.953 77 E HN 1.049 nan 8.360 nan 0.000 0.494 78 G N 2.062 110.865 108.800 0.005 0.000 3.435 78 G HA2 -0.222 3.738 3.960 0.001 0.000 0.197 78 G HA3 -0.222 3.738 3.960 0.001 0.000 0.197 78 G C 0.352 175.247 174.900 -0.007 0.000 1.497 78 G CA -0.091 45.005 45.100 -0.008 0.000 1.043 78 G HN 0.216 nan 8.290 nan 0.000 0.466 79 N N 2.296 121.007 118.700 0.018 0.000 2.455 79 N HA 0.288 5.029 4.740 0.001 0.000 0.258 79 N C -0.253 175.288 175.510 0.050 0.000 1.158 79 N CA 0.304 53.368 53.050 0.025 0.000 0.893 79 N CB 0.513 39.017 38.487 0.028 0.000 1.173 79 N HN 0.611 nan 8.380 nan 0.000 0.503 80 E N 0.557 120.789 120.200 0.053 0.000 2.277 80 E HA 0.278 4.628 4.350 0.001 0.000 0.274 80 E C -0.473 176.206 176.600 0.132 0.000 1.022 80 E CA -0.346 56.136 56.400 0.137 0.000 0.853 80 E CB 1.265 31.109 29.700 0.240 0.000 1.086 80 E HN 0.193 nan 8.360 nan 0.000 0.397 81 Q N 1.708 121.651 119.800 0.239 0.000 2.325 81 Q HA 0.357 4.697 4.340 0.001 0.000 0.270 81 Q C -1.254 175.009 176.000 0.439 0.000 1.020 81 Q CA -0.650 55.288 55.803 0.226 0.000 0.785 81 Q CB 1.230 30.041 28.738 0.121 0.000 1.259 81 Q HN 0.397 nan 8.270 nan 0.000 0.452 82 F N 3.705 123.643 119.950 -0.020 0.000 2.293 82 F HA 0.402 4.929 4.527 -0.001 0.000 0.370 82 F C -0.222 175.561 175.800 -0.028 0.000 1.090 82 F CA -0.952 57.032 58.000 -0.027 0.000 1.133 82 F CB 0.506 39.489 39.000 -0.028 0.000 1.360 82 F HN 0.315 nan 8.300 nan 0.000 0.489 83 I N 2.536 123.162 120.570 0.092 0.000 2.530 83 I HA 0.302 4.472 4.170 0.001 0.000 0.297 83 I C 0.078 176.184 176.117 -0.017 0.000 1.011 83 I CA -0.908 60.411 61.300 0.030 0.000 1.107 83 I CB 1.728 39.730 38.000 0.003 0.000 1.285 83 I HN 0.428 nan 8.210 nan 0.000 0.436 84 N N 2.107 120.793 118.700 -0.023 0.000 2.495 84 N HA 0.546 5.286 4.740 0.001 0.000 0.280 84 N C -0.269 175.199 175.510 -0.069 0.000 1.168 84 N CA -0.608 52.416 53.050 -0.044 0.000 0.978 84 N CB 1.661 40.129 38.487 -0.031 0.000 1.191 84 N HN 0.741 nan 8.380 nan 0.000 0.497 85 A N 0.688 123.462 122.820 -0.075 0.000 2.404 85 A HA 0.438 4.758 4.320 0.001 0.000 0.273 85 A C 0.800 178.328 177.584 -0.094 0.000 1.144 85 A CA -0.283 51.696 52.037 -0.097 0.000 0.806 85 A CB 0.322 19.273 19.000 -0.081 0.000 1.080 85 A HN 0.839 nan 8.150 nan 0.000 0.509 86 A N 3.221 125.964 122.820 -0.129 0.000 1.943 86 A HA 0.213 4.533 4.320 0.001 0.000 0.213 86 A C 0.918 178.450 177.584 -0.087 0.000 1.181 86 A CA 0.946 52.919 52.037 -0.107 0.000 0.653 86 A CB 0.078 18.997 19.000 -0.134 0.000 0.833 86 A HN 0.705 nan 8.150 nan 0.000 0.451 87 K N -0.264 120.062 120.400 -0.124 0.000 2.507 87 K HA 0.632 4.952 4.320 0.001 0.000 0.251 87 K C -1.667 174.931 176.600 -0.004 0.000 0.943 87 K CA -0.183 56.075 56.287 -0.047 0.000 0.794 87 K CB 2.249 34.724 32.500 -0.042 0.000 1.188 87 K HN 0.168 nan 8.250 nan 0.000 0.428 88 I N 4.926 125.548 120.570 0.087 0.000 2.502 88 I HA 0.315 4.485 4.170 0.001 0.000 0.276 88 I C -0.568 175.696 176.117 0.245 0.000 1.057 88 I CA -0.545 60.848 61.300 0.155 0.000 1.163 88 I CB 0.613 38.694 38.000 0.135 0.000 1.288 88 I HN 0.423 nan 8.210 nan 0.000 0.479 89 I N 5.296 126.019 120.570 0.255 0.000 2.291 89 I HA 0.195 4.365 4.170 0.001 0.000 0.290 89 I C 0.897 177.200 176.117 0.309 0.000 1.050 89 I CA -0.353 61.107 61.300 0.267 0.000 1.245 89 I CB 1.133 39.290 38.000 0.261 0.000 1.405 89 I HN 0.506 nan 8.210 nan 0.000 0.478 90 T N 2.051 116.731 114.554 0.210 0.000 2.904 90 T HA 0.160 4.511 4.350 0.001 0.000 0.290 90 T C 0.198 175.005 174.700 0.178 0.000 1.018 90 T CA -0.561 61.609 62.100 0.117 0.000 1.075 90 T CB 1.191 70.025 68.868 -0.056 0.000 0.986 90 T HN 0.446 nan 8.240 nan 0.000 0.523 91 H N 2.557 121.582 119.070 -0.076 0.000 2.897 91 H HA 0.095 4.651 4.556 0.000 0.000 0.347 91 H C -1.708 173.597 175.328 -0.038 0.000 1.068 91 H CA -1.295 54.575 56.048 -0.297 0.000 1.426 91 H CB 1.088 30.471 29.762 -0.632 0.000 1.410 91 H HN 0.432 nan 8.280 nan 0.000 0.597 92 P HA -0.096 nan 4.420 nan 0.000 0.218 92 P C 0.070 177.424 177.300 0.091 0.000 1.148 92 P CA 1.635 64.696 63.100 -0.066 0.000 0.822 92 P CB 0.235 31.866 31.700 -0.115 0.000 0.784 93 N N -1.829 117.050 118.700 0.300 0.000 2.320 93 N HA 0.106 4.846 4.740 0.001 0.000 0.237 93 N C -0.335 175.299 175.510 0.207 0.000 1.129 93 N CA -0.539 52.656 53.050 0.240 0.000 0.854 93 N CB -0.200 38.423 38.487 0.225 0.000 1.083 93 N HN 0.044 nan 8.380 nan 0.000 0.504 94 F N 2.134 122.133 119.950 0.081 0.000 2.529 94 F HA 0.173 4.700 4.527 0.001 0.000 0.365 94 F C 0.209 176.002 175.800 -0.011 0.000 1.102 94 F CA -0.573 57.431 58.000 0.006 0.000 1.271 94 F CB 0.423 39.425 39.000 0.004 0.000 1.120 94 F HN -0.000 nan 8.300 nan 0.000 0.579 95 N N 4.263 122.434 118.700 -0.882 0.000 2.524 95 N HA 0.210 4.951 4.740 0.001 0.000 0.261 95 N C 0.816 175.661 175.510 -1.109 0.000 0.998 95 N CA 0.184 52.782 53.050 -0.754 0.000 0.915 95 N CB 1.584 39.849 38.487 -0.369 0.000 1.187 95 N HN 0.880 nan 8.380 nan 0.000 0.507 96 G N 2.975 111.176 108.800 -0.999 0.000 2.470 96 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 96 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 96 G C 1.213 175.916 174.900 -0.328 0.000 1.121 96 G CA 0.446 45.192 45.100 -0.590 0.000 0.766 96 G HN 0.572 nan 8.290 nan 0.000 0.553 97 N N 0.302 118.813 118.700 -0.314 0.000 2.197 97 N HA -0.085 4.656 4.740 0.001 0.000 0.184 97 N C 2.446 177.785 175.510 -0.285 0.000 1.030 97 N CA 1.839 54.744 53.050 -0.241 0.000 0.851 97 N CB -0.352 38.023 38.487 -0.187 0.000 1.003 97 N HN 0.456 nan 8.380 nan 0.000 0.430 98 T N -0.997 113.381 114.554 -0.293 0.000 3.081 98 T HA 0.261 4.611 4.350 0.001 0.000 0.250 98 T C 1.119 175.626 174.700 -0.323 0.000 1.100 98 T CA -0.099 61.824 62.100 -0.296 0.000 1.038 98 T CB -0.028 68.723 68.868 -0.196 0.000 0.962 98 T HN 0.196 nan 8.240 nan 0.000 0.516 99 L N 0.468 121.507 121.223 -0.307 0.000 4.367 99 L HA -0.167 4.173 4.340 0.001 0.000 0.424 99 L C 0.078 176.976 176.870 0.047 0.000 1.152 99 L CA 0.489 55.262 54.840 -0.113 0.000 0.974 99 L CB -1.919 40.014 42.059 -0.210 0.000 2.012 99 L HN 0.398 nan 8.230 nan 0.000 0.922 100 D N 0.897 121.272 120.400 -0.042 0.000 2.372 100 D HA 0.180 4.820 4.640 0.001 0.000 0.243 100 D C 0.883 177.239 176.300 0.092 0.000 1.121 100 D CA 0.552 54.573 54.000 0.034 0.000 0.898 100 D CB 0.395 41.185 40.800 -0.017 0.000 1.202 100 D HN 0.308 nan 8.370 nan 0.000 0.428 101 N N 1.214 119.959 118.700 0.075 0.000 2.735 101 N HA -0.251 4.489 4.740 0.001 0.000 0.248 101 N C -1.082 174.417 175.510 -0.018 0.000 1.083 101 N CA 0.604 53.594 53.050 -0.100 0.000 0.703 101 N CB -0.825 37.541 38.487 -0.201 0.000 1.005 101 N HN 0.374 nan 8.380 nan 0.000 0.550 102 D N 1.140 121.599 120.400 0.098 0.000 2.545 102 D HA 0.345 4.985 4.640 0.001 0.000 0.227 102 D C -0.363 175.848 176.300 -0.149 0.000 1.150 102 D CA 0.161 54.226 54.000 0.109 0.000 1.046 102 D CB -0.001 40.991 40.800 0.320 0.000 1.098 102 D HN 0.463 nan 8.370 nan 0.000 0.502 103 I N 1.896 122.278 120.570 -0.313 0.000 2.802 103 I HA 0.469 4.640 4.170 0.001 0.000 0.298 103 I C -1.774 174.242 176.117 -0.168 0.000 1.176 103 I CA -1.005 60.121 61.300 -0.290 0.000 1.025 103 I CB 1.793 39.467 38.000 -0.543 0.000 1.243 103 I HN 0.170 nan 8.210 nan 0.000 0.424 104 M N 7.285 126.879 119.600 -0.011 0.000 2.421 104 M HA 0.481 4.961 4.480 0.001 0.000 0.287 104 M C -2.415 174.021 176.300 0.228 0.000 1.183 104 M CA -0.715 54.659 55.300 0.124 0.000 0.916 104 M CB 2.061 34.684 32.600 0.038 0.000 1.701 104 M HN 0.405 nan 8.290 nan 0.000 0.470 105 L N 4.941 126.365 121.223 0.335 0.000 2.334 105 L HA 0.647 4.987 4.340 0.001 0.000 0.276 105 L C -0.920 176.166 176.870 0.360 0.000 1.014 105 L CA -0.542 54.523 54.840 0.374 0.000 0.815 105 L CB 1.905 44.190 42.059 0.377 0.000 1.268 105 L HN 0.787 nan 8.230 nan 0.000 0.428 106 I N 2.924 123.676 120.570 0.303 0.000 2.447 106 I HA 0.299 4.470 4.170 0.001 0.000 0.287 106 I C -0.081 175.872 176.117 -0.273 0.000 1.023 106 I CA -0.618 60.712 61.300 0.051 0.000 1.083 106 I CB 2.308 40.315 38.000 0.011 0.000 1.245 106 I HN 0.453 nan 8.210 nan 0.000 0.434 107 K N 7.504 127.483 120.400 -0.701 0.000 2.253 107 K HA 0.495 4.815 4.320 0.001 0.000 0.277 107 K C -0.786 175.456 176.600 -0.598 0.000 1.053 107 K CA -0.584 54.934 56.287 -1.281 0.000 0.892 107 K CB 0.857 32.425 32.500 -1.555 0.000 1.102 107 K HN 0.574 nan 8.250 nan 0.000 0.469 108 L N 3.869 124.810 121.223 -0.469 0.000 2.455 108 L HA -0.017 4.323 4.340 0.001 0.000 0.272 108 L C 1.732 178.474 176.870 -0.214 0.000 1.174 108 L CA -0.172 54.519 54.840 -0.249 0.000 0.869 108 L CB 1.118 43.080 42.059 -0.161 0.000 1.130 108 L HN 0.851 nan 8.230 nan 0.000 0.474 109 S N 0.489 116.102 115.700 -0.144 0.000 2.440 109 S HA -0.075 4.395 4.470 0.001 0.000 0.238 109 S C 0.651 175.203 174.600 -0.079 0.000 1.010 109 S CA 0.444 58.581 58.200 -0.105 0.000 0.972 109 S CB -0.096 63.063 63.200 -0.069 0.000 0.774 109 S HN 0.617 nan 8.310 nan 0.000 0.501 110 S N 2.018 117.675 115.700 -0.071 0.000 2.547 110 S HA 0.608 5.079 4.470 0.001 0.000 0.281 110 S C -3.061 171.514 174.600 -0.043 0.000 1.118 110 S CA -1.326 56.847 58.200 -0.045 0.000 0.947 110 S CB 1.891 65.077 63.200 -0.023 0.000 1.053 110 S HN 0.073 nan 8.310 nan 0.000 0.482 111 P HA 0.276 nan 4.420 nan 0.000 0.266 111 P C -0.979 176.322 177.300 0.001 0.000 1.195 111 P CA -0.064 63.029 63.100 -0.012 0.000 0.768 111 P CB 0.340 32.041 31.700 0.003 0.000 0.838 112 A N 2.545 125.372 122.820 0.012 0.000 2.316 112 A HA 0.426 4.747 4.320 0.001 0.000 0.284 112 A C 0.084 177.686 177.584 0.030 0.000 1.115 112 A CA -0.188 51.864 52.037 0.025 0.000 0.812 112 A CB -0.060 18.960 19.000 0.034 0.000 1.064 112 A HN 0.468 nan 8.150 nan 0.000 0.489 113 T N 3.496 118.068 114.554 0.031 0.000 2.738 113 T HA 0.343 4.694 4.350 0.001 0.000 0.293 113 T C 0.081 174.802 174.700 0.035 0.000 0.913 113 T CA 0.302 62.419 62.100 0.029 0.000 1.103 113 T CB -0.534 68.349 68.868 0.024 0.000 0.880 113 T HN 0.389 nan 8.240 nan 0.000 0.526 114 L N 6.178 127.423 121.223 0.036 0.000 2.313 114 L HA 0.440 4.781 4.340 0.001 0.000 0.282 114 L C 0.843 177.734 176.870 0.034 0.000 1.092 114 L CA -0.587 54.277 54.840 0.041 0.000 0.831 114 L CB 0.082 42.167 42.059 0.044 0.000 1.159 114 L HN 0.722 nan 8.230 nan 0.000 0.442 115 N N 0.683 119.404 118.700 0.034 0.000 3.387 115 N HA 0.184 4.924 4.740 0.001 0.000 0.322 115 N C 0.570 176.097 175.510 0.028 0.000 1.588 115 N CA -0.333 52.733 53.050 0.027 0.000 0.778 115 N CB 0.895 39.396 38.487 0.023 0.000 1.883 115 N HN 0.380 nan 8.380 nan 0.000 0.628 116 S N -0.113 115.600 115.700 0.021 0.000 2.423 116 S HA -0.076 4.394 4.470 0.001 0.000 0.231 116 S C 1.430 176.039 174.600 0.014 0.000 1.014 116 S CA 0.765 58.976 58.200 0.017 0.000 0.965 116 S CB -0.290 62.916 63.200 0.010 0.000 0.785 116 S HN 0.517 nan 8.310 nan 0.000 0.495 117 R N 0.007 120.516 120.500 0.015 0.000 2.290 117 R HA 0.380 4.721 4.340 0.001 0.000 0.197 117 R C -0.628 175.686 176.300 0.023 0.000 0.913 117 R CA 0.174 56.280 56.100 0.010 0.000 1.040 117 R CB 0.606 30.913 30.300 0.012 0.000 0.992 117 R HN 0.265 nan 8.270 nan 0.000 0.500 118 V N 0.888 120.824 119.914 0.036 0.000 2.409 118 V HA 0.713 4.834 4.120 0.001 0.000 0.290 118 V C -0.721 175.411 176.094 0.064 0.000 1.017 118 V CA -0.737 61.594 62.300 0.052 0.000 0.841 118 V CB 1.356 33.212 31.823 0.055 0.000 1.003 118 V HN 0.206 nan 8.190 nan 0.000 0.426 119 A N 3.327 126.200 122.820 0.088 0.000 2.594 119 A HA 0.966 5.287 4.320 0.001 0.000 0.291 119 A C -0.151 177.527 177.584 0.156 0.000 1.105 119 A CA -0.381 51.720 52.037 0.107 0.000 0.694 119 A CB 2.067 21.130 19.000 0.104 0.000 1.291 119 A HN 0.805 nan 8.150 nan 0.000 0.410 120 T N -1.508 113.124 114.554 0.129 0.000 2.907 120 T HA 0.617 4.967 4.350 0.001 0.000 0.284 120 T C -0.269 174.481 174.700 0.084 0.000 1.004 120 T CA -0.566 61.608 62.100 0.124 0.000 1.063 120 T CB 1.327 70.247 68.868 0.087 0.000 0.992 120 T HN 1.553 nan 8.240 nan 0.000 0.483 121 V N 2.493 122.410 119.914 0.006 0.000 2.630 121 V HA 0.674 4.795 4.120 0.001 0.000 0.305 121 V C 0.218 176.249 176.094 -0.107 0.000 1.046 121 V CA -0.574 61.618 62.300 -0.180 0.000 0.934 121 V CB 1.906 33.350 31.823 -0.630 0.000 1.003 121 V HN 1.306 nan 8.190 nan 0.000 0.451 122 S N 6.331 121.970 115.700 -0.102 0.000 2.586 122 S HA 0.653 5.124 4.470 0.001 0.000 0.274 122 S C -0.474 174.091 174.600 -0.058 0.000 1.281 122 S CA -0.717 57.448 58.200 -0.057 0.000 1.035 122 S CB 1.250 64.426 63.200 -0.040 0.000 0.962 122 S HN 0.566 nan 8.310 nan 0.000 0.512 123 L N 2.677 123.884 121.223 -0.027 0.000 2.472 123 L HA 0.384 4.725 4.340 0.001 0.000 0.260 123 L C -1.789 175.073 176.870 -0.014 0.000 1.209 123 L CA -1.512 53.322 54.840 -0.011 0.000 0.817 123 L CB -0.567 41.498 42.059 0.011 0.000 1.106 123 L HN 0.555 nan 8.230 nan 0.000 0.479 124 P HA 0.151 nan 4.420 nan 0.000 0.271 124 P C -0.748 176.550 177.300 -0.004 0.000 1.216 124 P CA -0.236 62.860 63.100 -0.008 0.000 0.776 124 P CB 0.754 32.454 31.700 0.000 0.000 0.881 128 c N 2.594 121.187 118.600 -0.012 0.000 2.676 128 c HA 0.659 5.229 4.570 0.001 0.000 0.416 128 c C 1.336 175.414 174.090 -0.018 0.000 1.299 128 c CA -0.289 56.032 56.329 -0.013 0.000 2.048 128 c CB -0.530 41.972 42.510 -0.014 0.000 2.713 128 c HN 0.911 nan 8.230 nan 0.000 0.624 129 A N 2.288 125.094 122.820 -0.023 0.000 2.354 129 A HA 0.641 4.961 4.320 0.001 0.000 0.269 129 A C 0.365 177.931 177.584 -0.031 0.000 1.109 129 A CA 0.090 52.108 52.037 -0.031 0.000 0.800 129 A CB 0.250 19.224 19.000 -0.043 0.000 1.045 129 A HN 1.244 nan 8.150 nan 0.000 0.489 133 G N 0.771 109.534 108.800 -0.062 0.000 2.259 133 G HA2 -0.063 3.897 3.960 0.001 0.000 0.217 133 G HA3 -0.063 3.897 3.960 0.001 0.000 0.217 133 G C 0.508 175.373 174.900 -0.058 0.000 1.001 133 G CA 0.430 45.495 45.100 -0.057 0.000 0.627 133 G HN 1.762 nan 8.290 nan 0.000 0.501 134 T N 2.307 116.826 114.554 -0.059 0.000 2.871 134 T HA 0.357 4.707 4.350 0.001 0.000 0.296 134 T C 0.374 175.034 174.700 -0.066 0.000 0.998 134 T CA 0.607 62.675 62.100 -0.054 0.000 1.162 134 T CB 1.401 70.237 68.868 -0.053 0.000 0.947 134 T HN 0.457 nan 8.240 nan 0.000 0.536 135 E N 2.199 122.372 120.200 -0.046 0.000 2.324 135 E HA 0.210 4.560 4.350 0.001 0.000 0.271 135 E C -0.761 175.815 176.600 -0.040 0.000 1.028 135 E CA -0.436 55.941 56.400 -0.037 0.000 0.890 135 E CB 0.318 30.012 29.700 -0.009 0.000 1.004 135 E HN 0.669 nan 8.360 nan 0.000 0.431 136 c N 3.706 122.276 118.600 -0.051 0.000 3.044 136 c HA 0.572 5.142 4.570 0.001 0.000 0.315 136 c C -0.768 173.311 174.090 -0.020 0.000 1.320 136 c CA -0.953 55.344 56.329 -0.053 0.000 1.582 136 c CB 1.149 43.593 42.510 -0.111 0.000 2.039 136 c HN 0.781 nan 8.230 nan 0.000 0.466 137 L N 2.030 123.249 121.223 -0.007 0.000 2.333 137 L HA 0.757 5.097 4.340 0.001 0.000 0.280 137 L C -0.918 175.951 176.870 -0.001 0.000 1.004 137 L CA -0.082 54.771 54.840 0.023 0.000 0.820 137 L CB 0.601 42.699 42.059 0.064 0.000 1.247 137 L HN 0.600 nan 8.230 nan 0.000 0.416 138 I N 4.012 124.569 120.570 -0.022 0.000 2.530 138 I HA 0.713 4.883 4.170 0.001 0.000 0.297 138 I C -0.301 175.779 176.117 -0.061 0.000 1.011 138 I CA -0.364 60.918 61.300 -0.031 0.000 1.107 138 I CB 2.095 40.076 38.000 -0.031 0.000 1.285 138 I HN 0.751 nan 8.210 nan 0.000 0.436 139 S N 3.024 118.682 115.700 -0.069 0.000 2.607 139 S HA 1.008 5.479 4.470 0.001 0.000 0.273 139 S C -0.584 173.897 174.600 -0.198 0.000 1.148 139 S CA -0.569 57.520 58.200 -0.184 0.000 0.833 139 S CB 2.410 65.459 63.200 -0.252 0.000 1.130 139 S HN 1.218 nan 8.310 nan 0.000 0.470 140 G N -0.496 108.084 108.800 -0.367 0.000 2.336 140 G HA2 0.338 4.298 3.960 0.001 0.000 0.300 140 G HA3 0.338 4.298 3.960 0.001 0.000 0.300 140 G C -1.401 173.237 174.900 -0.436 0.000 1.375 140 G CA -0.787 44.102 45.100 -0.352 0.000 0.885 140 G HN 0.660 nan 8.290 nan 0.000 0.599 141 W N 1.304 122.565 121.300 -0.064 0.000 3.194 141 W HA 0.409 5.070 4.660 0.002 0.000 0.408 141 W C 1.086 177.616 176.519 0.018 0.000 1.072 141 W CA -0.097 57.165 57.345 -0.137 0.000 1.953 141 W CB 0.725 29.902 29.460 -0.470 0.000 1.091 141 W HN 0.809 nan 8.180 nan 0.000 0.699 142 G N 1.188 110.112 108.800 0.208 0.000 2.651 142 G HA2 -0.065 3.895 3.960 0.001 0.000 0.260 142 G HA3 -0.065 3.895 3.960 0.001 0.000 0.260 142 G C 0.127 174.999 174.900 -0.048 0.000 1.216 142 G CA -0.429 44.784 45.100 0.187 0.000 0.913 142 G HN -0.046 nan 8.290 nan 0.000 0.535 143 N N -0.774 117.756 118.700 -0.284 0.000 2.293 143 N HA -0.051 4.689 4.740 0.001 0.000 0.253 143 N C 1.459 176.809 175.510 -0.267 0.000 1.248 143 N CA 0.905 53.576 53.050 -0.631 0.000 0.845 143 N CB 0.815 38.967 38.487 -0.559 0.000 1.073 143 N HN 0.507 nan 8.380 nan 0.000 0.464 144 T N -0.708 113.703 114.554 -0.239 0.000 3.092 144 T HA 0.248 4.598 4.350 0.001 0.000 0.258 144 T C 0.126 174.775 174.700 -0.085 0.000 1.031 144 T CA -0.123 61.906 62.100 -0.118 0.000 0.925 144 T CB 0.183 69.000 68.868 -0.086 0.000 1.036 144 T HN 0.172 nan 8.240 nan 0.000 0.544 145 K N 2.038 122.376 120.400 -0.103 0.000 2.292 145 K HA 0.424 4.745 4.320 0.001 0.000 0.257 145 K C 0.923 177.506 176.600 -0.028 0.000 0.940 145 K CA -0.231 56.025 56.287 -0.052 0.000 0.811 145 K CB 1.940 34.414 32.500 -0.043 0.000 1.120 145 K HN 0.233 nan 8.250 nan 0.000 0.428 146 S N 0.109 115.806 115.700 -0.004 0.000 2.527 146 S HA -0.004 4.466 4.470 0.001 0.000 0.222 146 S C 0.733 175.349 174.600 0.026 0.000 0.985 146 S CA 0.139 58.349 58.200 0.017 0.000 0.921 146 S CB 0.184 63.398 63.200 0.023 0.000 0.772 146 S HN 0.365 nan 8.310 nan 0.000 0.529 147 S N 0.046 115.757 115.700 0.019 0.000 2.620 147 S HA 0.619 5.089 4.470 0.001 0.000 0.244 147 S C -0.097 174.519 174.600 0.026 0.000 1.192 147 S CA 0.193 58.409 58.200 0.027 0.000 1.148 147 S CB 0.240 63.455 63.200 0.024 0.000 1.106 147 S HN 1.418 nan 8.310 nan 0.000 0.474 148 G N 2.597 111.420 108.800 0.037 0.000 2.434 148 G HA2 0.060 4.021 3.960 0.001 0.000 0.671 148 G HA3 0.060 4.021 3.960 0.001 0.000 0.671 148 G C -0.895 174.039 174.900 0.056 0.000 1.280 148 G CA -0.519 44.610 45.100 0.048 0.000 0.975 148 G HN 0.884 nan 8.290 nan 0.000 0.510 149 S N -0.732 115.023 115.700 0.091 0.000 2.501 149 S HA 0.839 5.310 4.470 0.001 0.000 0.301 149 S C -0.012 174.642 174.600 0.091 0.000 1.096 149 S CA 0.265 58.555 58.200 0.149 0.000 1.063 149 S CB 1.654 65.058 63.200 0.341 0.000 1.042 149 S HN 1.749 nan 8.310 nan 0.000 0.494 150 S N 2.387 118.065 115.700 -0.036 0.000 2.465 150 S HA 0.293 4.763 4.470 0.001 0.000 0.186 150 S C -1.954 172.549 174.600 -0.162 0.000 0.839 150 S CA -0.500 57.693 58.200 -0.012 0.000 1.037 150 S CB -0.245 62.934 63.200 -0.035 0.000 1.407 150 S HN 0.536 nan 8.310 nan 0.000 0.396 151 Y N 4.182 124.514 120.300 0.054 0.000 2.327 151 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 151 Y C -1.301 174.633 175.900 0.057 0.000 1.035 151 Y CA -1.612 56.529 58.100 0.068 0.000 1.165 151 Y CB 0.545 39.053 38.460 0.080 0.000 1.181 151 Y HN 0.427 nan 8.280 nan 0.000 0.494 152 P HA 0.265 nan 4.420 nan 0.000 0.278 152 P C -0.213 177.177 177.300 0.149 0.000 1.258 152 P CA -0.397 62.769 63.100 0.110 0.000 0.811 152 P CB 2.029 33.767 31.700 0.063 0.000 1.063 153 S N -0.580 115.177 115.700 0.096 0.000 2.468 153 S HA 0.114 4.584 4.470 0.001 0.000 0.226 153 S C 0.653 175.325 174.600 0.120 0.000 1.051 153 S CA 0.185 58.420 58.200 0.058 0.000 0.943 153 S CB -0.133 63.068 63.200 0.001 0.000 0.810 153 S HN 0.271 nan 8.310 nan 0.000 0.509 154 L N 2.719 123.976 121.223 0.056 0.000 2.292 154 L HA 0.416 4.756 4.340 0.001 0.000 0.284 154 L C -0.222 176.631 176.870 -0.029 0.000 1.065 154 L CA -0.672 54.133 54.840 -0.058 0.000 0.806 154 L CB 0.137 42.088 42.059 -0.182 0.000 1.175 154 L HN 0.190 nan 8.230 nan 0.000 0.431 155 L N 4.323 125.483 121.223 -0.104 0.000 2.615 155 L HA -0.016 4.325 4.340 0.001 0.000 0.284 155 L C 0.116 176.724 176.870 -0.437 0.000 1.237 155 L CA 0.927 55.320 54.840 -0.746 0.000 0.905 155 L CB -0.055 41.608 42.059 -0.661 0.000 1.149 155 L HN 0.545 nan 8.230 nan 0.000 0.499 156 Q N 4.142 123.645 119.800 -0.495 0.000 2.257 156 Q HA 0.458 4.799 4.340 0.001 0.000 0.262 156 Q C -0.927 174.819 176.000 -0.424 0.000 0.997 156 Q CA -0.382 55.202 55.803 -0.365 0.000 0.873 156 Q CB 1.911 30.496 28.738 -0.255 0.000 1.312 156 Q HN 0.763 nan 8.270 nan 0.000 0.450 157 c N 1.596 119.854 118.600 -0.569 0.000 2.707 157 c HA 0.789 5.359 4.570 0.001 0.000 0.313 157 c C -0.953 172.806 174.090 -0.551 0.000 1.209 157 c CA -0.608 55.343 56.329 -0.629 0.000 1.635 157 c CB 1.670 43.655 42.510 -0.875 0.000 2.206 157 c HN 0.747 nan 8.230 nan 0.000 0.485 158 L N 2.827 123.925 121.223 -0.208 0.000 2.543 158 L HA 0.513 4.854 4.340 0.001 0.000 0.265 158 L C -0.703 176.238 176.870 0.119 0.000 0.945 158 L CA -0.281 54.573 54.840 0.022 0.000 0.869 158 L CB 1.217 43.303 42.059 0.044 0.000 1.294 158 L HN 0.708 nan 8.230 nan 0.000 0.405 159 K N 4.120 124.655 120.400 0.226 0.000 2.227 159 K HA 0.875 5.195 4.320 0.001 0.000 0.280 159 K C -1.190 175.556 176.600 0.244 0.000 1.041 159 K CA 0.034 56.437 56.287 0.192 0.000 0.905 159 K CB 1.028 33.645 32.500 0.195 0.000 1.068 159 K HN 0.848 nan 8.250 nan 0.000 0.470 160 A N 5.220 128.091 122.820 0.085 0.000 2.566 160 A HA 0.527 4.847 4.320 0.001 0.000 0.297 160 A C -2.944 174.507 177.584 -0.220 0.000 1.059 160 A CA -1.311 50.665 52.037 -0.100 0.000 0.691 160 A CB 1.720 20.662 19.000 -0.096 0.000 1.282 160 A HN 0.614 nan 8.150 nan 0.000 0.401 161 P HA 0.472 nan 4.420 nan 0.000 0.284 161 P C -0.333 176.820 177.300 -0.245 0.000 1.258 161 P CA -0.257 62.692 63.100 -0.251 0.000 0.824 161 P CB 1.438 32.995 31.700 -0.238 0.000 1.038 162 V N 3.086 122.897 119.914 -0.172 0.000 2.811 162 V HA 0.099 4.220 4.120 0.001 0.000 0.302 162 V C 0.912 176.933 176.094 -0.122 0.000 1.063 162 V CA 0.006 62.220 62.300 -0.143 0.000 1.088 162 V CB 0.175 31.935 31.823 -0.104 0.000 0.982 162 V HN 0.361 nan 8.190 nan 0.000 0.485 163 L N 3.304 124.469 121.223 -0.097 0.000 2.334 163 L HA 0.505 4.846 4.340 0.001 0.000 0.272 163 L C 0.652 177.495 176.870 -0.046 0.000 1.020 163 L CA -0.528 54.267 54.840 -0.076 0.000 0.812 163 L CB 1.960 43.978 42.059 -0.069 0.000 1.264 163 L HN 0.795 nan 8.230 nan 0.000 0.439 164 S N -1.203 114.475 115.700 -0.037 0.000 2.566 164 S HA -0.088 4.382 4.470 0.001 0.000 0.280 164 S C 0.589 175.181 174.600 -0.013 0.000 1.343 164 S CA -0.183 58.003 58.200 -0.024 0.000 1.036 164 S CB 0.830 64.019 63.200 -0.020 0.000 0.866 164 S HN 0.786 nan 8.310 nan 0.000 0.526 165 D N 1.675 122.071 120.400 -0.007 0.000 2.178 165 D HA -0.094 4.546 4.640 0.001 0.000 0.202 165 D C 1.801 178.106 176.300 0.008 0.000 0.974 165 D CA 1.669 55.671 54.000 0.003 0.000 0.841 165 D CB -0.230 40.572 40.800 0.004 0.000 0.953 165 D HN 0.570 nan 8.370 nan 0.000 0.478 166 S N -0.527 115.174 115.700 0.002 0.000 2.351 166 S HA -0.219 4.252 4.470 0.001 0.000 0.220 166 S C 2.191 176.791 174.600 0.001 0.000 1.035 166 S CA 1.541 59.743 58.200 0.002 0.000 1.031 166 S CB -0.775 62.424 63.200 -0.002 0.000 0.928 166 S HN 0.491 nan 8.310 nan 0.000 0.433 167 S N 0.842 116.539 115.700 -0.006 0.000 2.399 167 S HA -0.139 4.331 4.470 0.001 0.000 0.231 167 S C 2.068 176.663 174.600 -0.008 0.000 1.022 167 S CA 0.983 59.175 58.200 -0.014 0.000 0.983 167 S CB -1.228 61.959 63.200 -0.021 0.000 0.803 167 S HN 0.581 nan 8.310 nan 0.000 0.480 168 c N 2.251 120.857 118.600 0.011 0.000 2.432 168 c HA -0.009 4.562 4.570 0.001 0.000 0.277 168 c C 2.821 176.956 174.090 0.076 0.000 1.249 168 c CA 1.114 57.472 56.329 0.048 0.000 1.725 168 c CB -1.053 41.480 42.510 0.038 0.000 2.028 168 c HN 0.500 nan 8.230 nan 0.000 0.477 169 K N 1.402 121.833 120.400 0.052 0.000 2.057 169 K HA -0.090 4.231 4.320 0.001 0.000 0.207 169 K C 2.236 178.861 176.600 0.041 0.000 1.049 169 K CA 1.925 58.249 56.287 0.061 0.000 0.931 169 K CB -1.028 31.496 32.500 0.041 0.000 0.714 169 K HN 0.743 nan 8.250 nan 0.000 0.440 170 S N 0.164 115.868 115.700 0.007 0.000 2.428 170 S HA -0.006 4.465 4.470 0.001 0.000 0.230 170 S C 2.188 176.747 174.600 -0.068 0.000 1.014 170 S CA 1.033 59.223 58.200 -0.016 0.000 0.957 170 S CB -0.028 63.161 63.200 -0.019 0.000 0.784 170 S HN 0.063 nan 8.310 nan 0.000 0.499 171 S N 0.313 115.941 115.700 -0.120 0.000 2.387 171 S HA 0.146 4.617 4.470 0.001 0.000 0.226 171 S C -0.224 174.044 174.600 -0.555 0.000 1.026 171 S CA 0.607 58.602 58.200 -0.343 0.000 0.972 171 S CB -0.256 62.702 63.200 -0.404 0.000 0.814 171 S HN 0.701 nan 8.310 nan 0.000 0.477 172 Y N 0.926 121.173 120.300 -0.088 0.000 2.562 172 Y HA 0.398 4.949 4.550 0.000 0.000 0.363 172 Y C -2.868 173.049 175.900 0.028 0.000 0.991 172 Y CA -3.005 55.050 58.100 -0.074 0.000 1.121 172 Y CB 0.115 38.514 38.460 -0.102 0.000 1.159 172 Y HN 0.048 nan 8.280 nan 0.000 0.651 173 P HA 0.042 nan 4.420 nan 0.000 0.262 173 P C 0.995 178.375 177.300 0.132 0.000 1.182 173 P CA 1.570 64.736 63.100 0.109 0.000 0.761 173 P CB 0.673 32.419 31.700 0.077 0.000 0.795 174 G N 2.735 111.597 108.800 0.104 0.000 2.155 174 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 174 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 174 G C 0.444 175.402 174.900 0.096 0.000 0.983 174 G CA 0.486 45.638 45.100 0.087 0.000 0.676 174 G HN 0.675 nan 8.290 nan 0.000 0.528 175 Q N -0.934 118.955 119.800 0.147 0.000 2.057 175 Q HA 0.430 4.771 4.340 0.001 0.000 0.216 175 Q C -0.079 176.049 176.000 0.213 0.000 0.788 175 Q CA -0.440 55.451 55.803 0.145 0.000 1.053 175 Q CB 0.750 29.581 28.738 0.155 0.000 1.210 175 Q HN 0.403 nan 8.270 nan 0.000 0.455 176 I N 3.333 124.004 120.570 0.169 0.000 2.359 176 I HA 0.228 4.398 4.170 0.001 0.000 0.284 176 I C 0.780 176.955 176.117 0.095 0.000 1.018 176 I CA -0.138 61.251 61.300 0.149 0.000 1.173 176 I CB 1.222 39.292 38.000 0.117 0.000 1.326 176 I HN 0.144 nan 8.210 nan 0.000 0.462 177 T N 1.716 116.326 114.554 0.092 0.000 2.814 177 T HA 0.388 4.739 4.350 0.001 0.000 0.284 177 T C 1.335 176.064 174.700 0.047 0.000 0.998 177 T CA -0.082 62.053 62.100 0.057 0.000 0.935 177 T CB 1.254 70.151 68.868 0.048 0.000 1.167 177 T HN 0.624 nan 8.240 nan 0.000 0.545 178 G N -0.184 108.631 108.800 0.025 0.000 2.776 178 G HA2 -0.017 3.944 3.960 0.001 0.000 0.209 178 G HA3 -0.017 3.944 3.960 0.001 0.000 0.209 178 G C 0.943 175.849 174.900 0.011 0.000 1.145 178 G CA -0.196 44.910 45.100 0.009 0.000 0.791 178 G HN 0.725 nan 8.290 nan 0.000 0.530 179 N N 0.118 118.846 118.700 0.046 0.000 2.214 179 N HA 0.234 4.974 4.740 0.001 0.000 0.214 179 N C -0.008 175.589 175.510 0.144 0.000 1.132 179 N CA 0.161 53.271 53.050 0.100 0.000 0.856 179 N CB 0.660 39.245 38.487 0.164 0.000 1.020 179 N HN 0.310 nan 8.380 nan 0.000 0.509 180 M N 1.157 120.819 119.600 0.103 0.000 2.464 180 M HA 0.544 5.024 4.480 0.001 0.000 0.308 180 M C -0.641 175.692 176.300 0.055 0.000 1.127 180 M CA -0.793 54.563 55.300 0.094 0.000 0.913 180 M CB 2.906 35.571 32.600 0.109 0.000 1.689 180 M HN -0.101 nan 8.290 nan 0.000 0.445 181 I N -1.595 119.007 120.570 0.053 0.000 2.769 181 I HA 0.684 4.854 4.170 0.001 0.000 0.298 181 I C -1.191 174.959 176.117 0.055 0.000 1.128 181 I CA -0.756 60.567 61.300 0.039 0.000 1.031 181 I CB 2.068 40.088 38.000 0.033 0.000 1.235 181 I HN 0.603 nan 8.210 nan 0.000 0.423 182 c N 4.082 122.698 118.600 0.026 0.000 2.365 182 c HA 0.719 5.290 4.570 0.001 0.000 0.351 182 c C 0.246 174.354 174.090 0.030 0.000 1.240 182 c CA -0.298 56.060 56.329 0.048 0.000 2.062 182 c CB 0.974 43.498 42.510 0.022 0.000 2.387 182 c HN 0.565 nan 8.230 nan 0.000 0.537 183 V N 4.020 123.979 119.914 0.076 0.000 2.439 183 V HA 0.299 4.419 4.120 0.001 0.000 0.277 183 V C -0.795 175.255 176.094 -0.072 0.000 1.008 183 V CA -0.235 61.988 62.300 -0.129 0.000 0.846 183 V CB 0.246 31.788 31.823 -0.467 0.000 1.031 183 V HN 0.716 nan 8.190 nan 0.000 0.441 184 F N 3.985 123.948 119.950 0.021 0.000 2.420 184 F HA 0.410 4.937 4.527 0.000 0.000 0.352 184 F C 1.346 177.149 175.800 0.005 0.000 1.108 184 F CA -0.552 57.454 58.000 0.010 0.000 1.162 184 F CB 1.151 40.157 39.000 0.011 0.000 1.118 184 F HN 0.317 nan 8.300 nan 0.000 0.510 185 L N 1.907 123.208 121.223 0.131 0.000 2.362 185 L HA -0.105 4.235 4.340 0.001 0.000 0.219 185 L C 1.392 178.308 176.870 0.077 0.000 1.134 185 L CA 0.870 55.750 54.840 0.067 0.000 0.807 185 L CB -0.443 41.630 42.059 0.024 0.000 0.927 185 L HN 0.614 nan 8.230 nan 0.000 0.447 186 E N 0.503 120.774 120.200 0.118 0.000 2.427 186 E HA 0.113 4.463 4.350 0.001 0.000 0.196 186 E C 0.946 177.580 176.600 0.056 0.000 1.028 186 E CA 0.520 56.964 56.400 0.074 0.000 0.864 186 E CB -0.103 29.637 29.700 0.067 0.000 0.813 186 E HN 0.350 nan 8.360 nan 0.000 0.514 187 G N 2.084 110.936 108.800 0.087 0.000 3.316 187 G HA2 -0.300 3.660 3.960 0.001 0.000 0.445 187 G HA3 -0.300 3.660 3.960 0.001 0.000 0.445 187 G C -0.785 174.129 174.900 0.024 0.000 1.002 187 G CA -0.171 44.968 45.100 0.064 0.000 0.818 187 G HN 0.149 nan 8.290 nan 0.000 0.404 188 K N 0.464 120.851 120.400 -0.022 0.000 7.012 188 K HA -0.065 4.256 4.320 0.001 0.000 0.677 188 K C -0.168 176.548 176.600 0.193 0.000 2.516 188 K CA 1.734 58.035 56.287 0.024 0.000 1.841 188 K CB -0.046 32.338 32.500 -0.194 0.000 1.900 188 K HN 1.054 nan 8.250 nan 0.000 0.293 189 D N -0.283 120.206 120.400 0.149 0.000 2.764 189 D HA 0.240 4.880 4.640 0.001 0.000 0.293 189 D C -1.174 175.200 176.300 0.123 0.000 1.287 189 D CA 0.150 54.249 54.000 0.166 0.000 0.768 189 D CB 1.146 42.026 40.800 0.134 0.000 1.288 189 D HN 0.345 nan 8.370 nan 0.000 0.426 190 S N -0.445 115.342 115.700 0.145 0.000 2.693 190 S HA 0.817 5.287 4.470 0.001 0.000 0.276 190 S C -0.013 174.629 174.600 0.070 0.000 1.192 190 S CA -0.453 57.816 58.200 0.114 0.000 0.994 190 S CB 1.593 64.903 63.200 0.183 0.000 1.012 190 S HN 0.718 nan 8.310 nan 0.000 0.550 191 c N -0.193 118.445 118.600 0.064 0.000 3.316 191 c HA 0.532 5.102 4.570 0.001 0.000 0.360 191 c C -1.300 172.852 174.090 0.104 0.000 1.560 191 c CA -0.499 55.867 56.329 0.062 0.000 1.229 191 c CB 0.858 43.381 42.510 0.022 0.000 1.823 191 c HN 1.011 nan 8.230 nan 0.000 0.440 192 Q N 0.787 120.665 119.800 0.130 0.000 2.262 192 Q HA 0.402 4.742 4.340 0.001 0.000 0.298 192 Q C 0.911 177.090 176.000 0.299 0.000 1.083 192 Q CA 2.121 58.051 55.803 0.212 0.000 0.962 192 Q CB 0.050 28.936 28.738 0.247 0.000 1.104 192 Q HN 1.431 nan 8.270 nan 0.000 0.376 193 G N 2.700 111.677 108.800 0.295 0.000 2.284 193 G HA2 -0.188 3.773 3.960 0.001 0.000 0.201 193 G HA3 -0.188 3.773 3.960 0.001 0.000 0.201 193 G C 0.466 175.577 174.900 0.351 0.000 0.998 193 G CA 0.047 45.368 45.100 0.368 0.000 0.651 193 G HN 0.599 nan 8.290 nan 0.000 0.489 194 D N 1.031 121.576 120.400 0.243 0.000 2.346 194 D HA 0.207 4.848 4.640 0.001 0.000 0.206 194 D C 1.361 177.762 176.300 0.168 0.000 1.001 194 D CA 0.621 54.740 54.000 0.198 0.000 0.871 194 D CB 0.180 41.064 40.800 0.140 0.000 0.943 194 D HN 0.314 nan 8.370 nan 0.000 0.518 195 S N -0.443 115.360 115.700 0.170 0.000 2.599 195 S HA 0.223 4.694 4.470 0.001 0.000 0.303 195 S C 1.578 176.222 174.600 0.073 0.000 1.267 195 S CA 1.014 59.316 58.200 0.169 0.000 1.055 195 S CB 0.706 64.084 63.200 0.296 0.000 0.790 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.245 111.081 108.800 0.059 0.000 2.253 196 G HA2 -0.216 3.744 3.960 0.001 0.000 0.251 196 G HA3 -0.216 3.744 3.960 0.001 0.000 0.251 196 G C 0.500 175.443 174.900 0.072 0.000 0.998 196 G CA 0.164 45.274 45.100 0.016 0.000 0.621 196 G HN 1.155 nan 8.290 nan 0.000 0.524 197 G N 0.982 109.848 108.800 0.110 0.000 2.683 197 G HA2 0.550 4.511 3.960 0.001 0.000 0.260 197 G HA3 0.550 4.511 3.960 0.001 0.000 0.260 197 G C -1.855 173.129 174.900 0.140 0.000 1.238 197 G CA 0.003 45.179 45.100 0.126 0.000 0.934 197 G HN 0.451 nan 8.290 nan 0.000 0.534 198 P HA 0.412 nan 4.420 nan 0.000 0.285 198 P C -1.041 176.301 177.300 0.071 0.000 1.269 198 P CA -0.573 62.605 63.100 0.131 0.000 0.844 198 P CB 2.252 34.092 31.700 0.233 0.000 1.094 199 V N 2.680 122.593 119.914 -0.001 0.000 2.385 199 V HA 0.153 4.273 4.120 0.001 0.000 0.277 199 V C 0.045 176.091 176.094 -0.081 0.000 1.012 199 V CA -0.612 61.626 62.300 -0.104 0.000 0.832 199 V CB 1.689 33.353 31.823 -0.265 0.000 1.028 199 V HN 0.258 nan 8.190 nan 0.000 0.436 200 V N 4.175 124.060 119.914 -0.048 0.000 2.370 200 V HA 0.426 4.546 4.120 0.001 0.000 0.279 200 V C -0.023 176.038 176.094 -0.054 0.000 1.029 200 V CA -0.285 61.972 62.300 -0.071 0.000 0.870 200 V CB 1.346 33.123 31.823 -0.077 0.000 0.984 200 V HN 0.939 nan 8.190 nan 0.000 0.451 201 c N 3.503 122.063 118.600 -0.066 0.000 2.408 201 c HA 0.448 5.019 4.570 0.001 0.000 0.321 201 c C 0.880 174.944 174.090 -0.043 0.000 1.245 201 c CA -1.233 55.065 56.329 -0.051 0.000 1.523 201 c CB 0.234 42.708 42.510 -0.061 0.000 2.178 201 c HN 1.031 nan 8.230 nan 0.000 0.488 202 N N 1.458 120.141 118.700 -0.029 0.000 2.708 202 N HA -0.197 4.543 4.740 0.001 0.000 0.251 202 N C 1.106 176.598 175.510 -0.030 0.000 1.017 202 N CA 0.807 53.843 53.050 -0.023 0.000 0.742 202 N CB -0.833 37.640 38.487 -0.023 0.000 0.943 202 N HN 1.522 nan 8.380 nan 0.000 0.539 203 G N -1.341 107.437 108.800 -0.037 0.000 2.184 203 G HA2 -0.361 3.599 3.960 0.001 0.000 0.264 203 G HA3 -0.361 3.599 3.960 0.001 0.000 0.264 203 G C 0.060 174.907 174.900 -0.087 0.000 0.975 203 G CA 1.037 46.105 45.100 -0.053 0.000 0.642 203 G HN 0.541 nan 8.290 nan 0.000 0.536 210 Q N 1.779 121.552 119.800 -0.044 0.000 2.354 210 Q HA 0.444 4.784 4.340 0.001 0.000 0.203 210 Q C 0.703 176.704 176.000 0.002 0.000 0.933 210 Q CA 0.933 56.723 55.803 -0.022 0.000 0.901 210 Q CB 1.202 29.912 28.738 -0.046 0.000 1.007 210 Q HN 0.740 nan 8.270 nan 0.000 0.495 211 G N -0.002 108.792 108.800 -0.011 0.000 2.672 211 G HA2 0.670 4.631 3.960 0.001 0.000 0.292 211 G HA3 0.670 4.631 3.960 0.001 0.000 0.292 211 G C -1.314 173.647 174.900 0.101 0.000 1.375 211 G CA -0.604 44.522 45.100 0.043 0.000 0.890 211 G HN 0.021 nan 8.290 nan 0.000 0.476 212 I N 0.673 121.359 120.570 0.194 0.000 2.498 212 I HA 0.260 4.431 4.170 0.001 0.000 0.290 212 I C -0.040 176.256 176.117 0.298 0.000 1.032 212 I CA -1.103 60.315 61.300 0.197 0.000 1.073 212 I CB 2.376 40.440 38.000 0.107 0.000 1.251 212 I HN 0.133 nan 8.210 nan 0.000 0.426 213 V N 4.964 125.057 119.914 0.298 0.000 2.493 213 V HA -0.015 4.105 4.120 0.001 0.000 0.292 213 V C 0.798 176.940 176.094 0.080 0.000 1.016 213 V CA 0.800 63.187 62.300 0.145 0.000 1.097 213 V CB 0.825 32.750 31.823 0.170 0.000 0.947 213 V HN 0.986 nan 8.190 nan 0.000 0.479 214 S N 4.915 120.562 115.700 -0.088 0.000 3.393 214 S HA 0.379 4.849 4.470 0.001 0.000 0.209 214 S C -0.042 174.623 174.600 0.108 0.000 0.897 214 S CA 0.106 58.387 58.200 0.134 0.000 0.825 214 S CB 0.551 63.857 63.200 0.175 0.000 0.898 214 S HN 0.880 nan 8.310 nan 0.000 0.615 215 W N 0.049 121.203 121.300 -0.244 0.000 2.871 215 W HA 0.644 5.304 4.660 0.000 0.000 0.416 215 W C -0.343 176.028 176.519 -0.247 0.000 1.108 215 W CA -0.367 56.849 57.345 -0.215 0.000 1.179 215 W CB 0.251 29.591 29.460 -0.200 0.000 1.479 215 W HN 0.731 nan 8.180 nan 0.000 0.598 216 G N -0.627 108.233 108.800 0.100 0.000 2.313 216 G HA2 0.413 4.374 3.960 0.001 0.000 0.296 216 G HA3 0.413 4.374 3.960 0.001 0.000 0.296 216 G C -2.404 172.785 174.900 0.481 0.000 1.356 216 G CA -0.929 44.119 45.100 -0.087 0.000 0.833 216 G HN 0.467 nan 8.290 nan 0.000 0.552 220 c N 0.211 118.877 118.600 0.110 0.000 3.370 220 c HA 0.828 5.398 4.570 0.001 0.000 0.190 220 c C -0.178 173.959 174.090 0.077 0.000 1.647 220 c CA -0.322 56.059 56.329 0.087 0.000 1.277 220 c CB -0.459 42.089 42.510 0.063 0.000 2.037 220 c HN 0.797 nan 8.230 nan 0.000 0.537 221 Q N 0.635 120.481 119.800 0.077 0.000 2.889 221 Q HA 0.183 4.523 4.340 0.001 0.000 0.262 221 Q C -1.403 174.626 176.000 0.048 0.000 0.966 221 Q CA -0.347 55.495 55.803 0.065 0.000 0.858 221 Q CB 0.902 29.692 28.738 0.087 0.000 1.845 221 Q HN 0.480 nan 8.270 nan 0.000 0.464 222 K N 1.960 122.381 120.400 0.034 0.000 2.448 222 K HA 0.137 4.458 4.320 0.001 0.000 0.278 222 K C 0.130 176.725 176.600 -0.008 0.000 1.009 222 K CA 0.191 56.490 56.287 0.021 0.000 0.995 222 K CB 0.162 32.671 32.500 0.016 0.000 0.917 222 K HN 0.722 nan 8.250 nan 0.000 0.481 223 N N 1.722 120.410 118.700 -0.021 0.000 2.693 223 N HA -0.165 4.575 4.740 0.001 0.000 0.249 223 N C -1.295 174.107 175.510 -0.181 0.000 1.119 223 N CA 1.061 54.065 53.050 -0.078 0.000 0.717 223 N CB -0.280 38.162 38.487 -0.074 0.000 1.071 223 N HN 0.460 nan 8.380 nan 0.000 0.555 224 K N -0.248 120.074 120.400 -0.130 0.000 3.098 224 K HA 0.302 4.622 4.320 0.001 0.000 0.170 224 K C -2.599 174.018 176.600 0.027 0.000 1.106 224 K CA -1.056 55.107 56.287 -0.206 0.000 0.864 224 K CB 1.776 34.236 32.500 -0.068 0.000 1.047 224 K HN 0.207 nan 8.250 nan 0.000 0.609 225 P HA 0.092 nan 4.420 nan 0.000 0.274 225 P C 0.440 177.793 177.300 0.088 0.000 1.256 225 P CA -0.131 63.030 63.100 0.101 0.000 0.795 225 P CB 0.865 32.605 31.700 0.067 0.000 1.038 226 G N -0.208 108.624 108.800 0.054 0.000 2.491 226 G HA2 0.356 4.316 3.960 0.001 0.000 0.238 226 G HA3 0.356 4.316 3.960 0.001 0.000 0.238 226 G C -0.517 174.163 174.900 -0.367 0.000 1.277 226 G CA -0.341 44.647 45.100 -0.188 0.000 0.851 226 G HN 0.344 nan 8.290 nan 0.000 0.573 227 V N 2.429 121.806 119.914 -0.896 0.000 2.384 227 V HA 0.380 4.500 4.120 0.001 0.000 0.287 227 V C -1.026 174.585 176.094 -0.806 0.000 1.020 227 V CA -0.674 61.089 62.300 -0.895 0.000 0.850 227 V CB 0.626 31.386 31.823 -1.772 0.000 0.987 227 V HN 0.599 nan 8.190 nan 0.000 0.436 228 Y N 1.124 121.288 120.300 -0.227 0.000 2.393 228 Y HA 0.470 5.020 4.550 0.000 0.000 0.341 228 Y C 0.983 176.874 175.900 -0.016 0.000 0.988 228 Y CA -0.982 57.065 58.100 -0.089 0.000 1.078 228 Y CB 1.593 40.018 38.460 -0.060 0.000 1.203 228 Y HN 0.550 nan 8.280 nan 0.000 0.453 229 T N 2.933 117.585 114.554 0.164 0.000 2.871 229 T HA -0.032 4.318 4.350 0.001 0.000 0.296 229 T C 0.256 175.058 174.700 0.169 0.000 0.998 229 T CA -0.163 62.022 62.100 0.142 0.000 1.162 229 T CB 0.044 68.947 68.868 0.059 0.000 0.947 229 T HN 0.421 nan 8.240 nan 0.000 0.536 230 K N 4.041 124.565 120.400 0.207 0.000 2.110 230 K HA 0.161 4.482 4.320 0.001 0.000 0.260 230 K C 1.123 177.884 176.600 0.268 0.000 1.126 230 K CA -0.341 56.055 56.287 0.181 0.000 1.005 230 K CB -0.251 32.321 32.500 0.120 0.000 1.336 230 K HN 0.417 nan 8.250 nan 0.000 0.369 231 V N 2.884 122.926 119.914 0.213 0.000 2.469 231 V HA -0.349 3.771 4.120 0.001 0.000 0.251 231 V C 2.251 178.467 176.094 0.204 0.000 1.064 231 V CA 1.887 64.335 62.300 0.247 0.000 1.066 231 V CB -1.048 30.854 31.823 0.131 0.000 0.667 231 V HN 0.988 nan 8.190 nan 0.000 0.461 232 c N 0.162 118.824 118.600 0.102 0.000 2.443 232 c HA -0.011 4.559 4.570 0.001 0.000 0.290 232 c C 1.944 176.034 174.090 0.000 0.000 1.476 232 c CA 0.576 56.932 56.329 0.045 0.000 1.772 232 c CB -1.853 40.666 42.510 0.014 0.000 1.714 232 c HN 0.583 nan 8.230 nan 0.000 0.562 233 N N -0.730 117.939 118.700 -0.052 0.000 2.299 233 N HA 0.161 4.901 4.740 0.001 0.000 0.187 233 N C 0.429 175.673 175.510 -0.443 0.000 1.099 233 N CA 0.540 53.416 53.050 -0.290 0.000 0.867 233 N CB -0.156 38.039 38.487 -0.486 0.000 0.974 233 N HN 0.737 nan 8.380 nan 0.000 0.477 234 Y N -0.876 119.465 120.300 0.069 0.000 2.612 234 Y HA 0.291 4.841 4.550 0.001 0.000 0.250 234 Y C 1.680 177.699 175.900 0.198 0.000 1.175 234 Y CA -0.320 57.874 58.100 0.156 0.000 1.205 234 Y CB 0.225 38.771 38.460 0.144 0.000 1.201 234 Y HN -0.218 nan 8.280 nan 0.000 0.532 235 V N 0.561 120.598 119.914 0.205 0.000 2.231 235 V HA -0.383 3.737 4.120 0.001 0.000 0.248 235 V C 2.200 178.367 176.094 0.121 0.000 1.054 235 V CA 2.578 64.958 62.300 0.134 0.000 1.015 235 V CB -0.509 31.354 31.823 0.066 0.000 0.638 235 V HN 0.473 nan 8.190 nan 0.000 0.444 236 N N -1.201 117.567 118.700 0.113 0.000 2.223 236 N HA -0.231 4.509 4.740 0.001 0.000 0.185 236 N C 1.482 177.072 175.510 0.133 0.000 1.016 236 N CA 1.517 54.620 53.050 0.088 0.000 0.863 236 N CB -0.305 38.226 38.487 0.073 0.000 0.983 236 N HN 0.651 nan 8.380 nan 0.000 0.429 237 W N 0.401 121.741 121.300 0.066 0.000 2.467 237 W HA 0.187 4.847 4.660 0.000 0.000 0.275 237 W C 1.504 178.040 176.519 0.028 0.000 1.239 237 W CA 0.647 58.044 57.345 0.086 0.000 1.266 237 W CB -0.047 29.559 29.460 0.244 0.000 1.112 237 W HN 0.034 nan 8.180 nan 0.000 0.576 238 I N 0.782 121.410 120.570 0.096 0.000 2.235 238 I HA -0.298 3.872 4.170 0.001 0.000 0.241 238 I C 2.711 178.636 176.117 -0.320 0.000 1.085 238 I CA 1.711 62.923 61.300 -0.147 0.000 1.378 238 I CB -0.780 37.247 38.000 0.045 0.000 1.076 238 I HN 0.067 nan 8.210 nan 0.000 0.415 239 Q N 1.001 120.688 119.800 -0.189 0.000 2.291 239 Q HA -0.253 4.087 4.340 0.001 0.000 0.205 239 Q C 2.015 177.870 176.000 -0.241 0.000 0.970 239 Q CA 1.216 56.894 55.803 -0.209 0.000 0.876 239 Q CB -0.375 28.296 28.738 -0.111 0.000 0.935 239 Q HN 0.599 nan 8.270 nan 0.000 0.455 240 Q N 0.829 120.479 119.800 -0.250 0.000 2.123 240 Q HA -0.073 4.267 4.340 0.001 0.000 0.196 240 Q C 1.436 177.221 176.000 -0.358 0.000 0.958 240 Q CA 1.589 57.245 55.803 -0.244 0.000 0.841 240 Q CB 0.192 28.821 28.738 -0.182 0.000 0.915 240 Q HN 0.402 nan 8.270 nan 0.000 0.455 241 T N 1.431 115.640 114.554 -0.576 0.000 2.812 241 T HA -0.015 4.335 4.350 0.001 0.000 0.264 241 T C 1.848 176.194 174.700 -0.590 0.000 1.042 241 T CA 1.068 62.777 62.100 -0.651 0.000 1.140 241 T CB -0.083 68.155 68.868 -1.049 0.000 0.870 241 T HN 0.252 nan 8.240 nan 0.000 0.445 242 I N 1.460 121.566 120.570 -0.772 0.000 2.179 242 I HA -0.143 4.027 4.170 0.001 0.000 0.242 242 I C 2.864 178.753 176.117 -0.380 0.000 1.088 242 I CA 1.142 61.876 61.300 -0.944 0.000 1.357 242 I CB -0.438 36.901 38.000 -1.102 0.000 1.051 242 I HN 0.177 nan 8.210 nan 0.000 0.409 243 A N 0.496 123.146 122.820 -0.283 0.000 2.119 243 A HA 0.079 4.399 4.320 0.001 0.000 0.217 243 A C 2.277 179.803 177.584 -0.097 0.000 1.153 243 A CA 1.387 53.339 52.037 -0.142 0.000 0.692 243 A CB -0.481 18.444 19.000 -0.125 0.000 0.799 243 A HN 0.430 nan 8.150 nan 0.000 0.458 244 A N -0.918 121.822 122.820 -0.133 0.000 2.275 244 A HA 0.267 4.588 4.320 0.001 0.000 0.212 244 A C 0.644 178.213 177.584 -0.025 0.000 1.201 244 A CA -0.031 51.956 52.037 -0.083 0.000 0.843 244 A CB -0.049 18.881 19.000 -0.117 0.000 0.873 244 A HN 0.476 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.711 118.700 0.019 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.131 53.050 0.135 0.000 0.885 245 N CB 0.000 38.636 38.487 0.249 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667