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 3ptb_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.100 176.117 -0.028 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 17 V N 3.858 123.772 119.914 0.001 0.000 2.427 17 V HA 0.713 4.840 4.120 0.011 0.000 0.286 17 V C 1.136 177.241 176.094 0.018 0.000 1.034 17 V CA 0.448 62.749 62.300 0.003 0.000 0.893 17 V CB 1.293 33.124 31.823 0.013 0.000 0.982 17 V HN 1.152 nan 8.190 nan 0.000 0.452 18 G N 3.289 112.095 108.800 0.009 0.000 2.160 18 G HA2 -0.126 3.841 3.960 0.011 0.000 0.251 18 G HA3 -0.126 3.841 3.960 0.011 0.000 0.251 18 G C 0.419 175.343 174.900 0.039 0.000 1.008 18 G CA 0.262 45.370 45.100 0.012 0.000 0.724 18 G HN 1.321 nan 8.290 nan 0.000 0.514 19 G N -0.790 108.033 108.800 0.040 0.000 2.890 19 G HA2 0.914 4.881 3.960 0.011 0.000 0.189 19 G HA3 0.914 4.881 3.960 0.011 0.000 0.189 19 G C -0.403 174.577 174.900 0.134 0.000 1.342 19 G CA -0.437 44.706 45.100 0.072 0.000 1.026 19 G HN 1.314 nan 8.290 nan 0.000 0.579 20 Y N -3.035 117.248 120.300 -0.028 0.000 2.615 20 Y HA 0.682 5.238 4.550 0.009 0.000 0.341 20 Y C -0.290 175.584 175.900 -0.043 0.000 1.089 20 Y CA -1.294 56.788 58.100 -0.030 0.000 1.049 20 Y CB 0.837 39.283 38.460 -0.024 0.000 1.296 20 Y HN 0.388 nan 8.280 nan 0.000 0.470 21 T N 1.715 116.288 114.554 0.031 0.000 2.769 21 T HA 0.079 4.436 4.350 0.011 0.000 0.293 21 T C 0.778 175.454 174.700 -0.040 0.000 0.931 21 T CA -0.273 61.797 62.100 -0.051 0.000 1.139 21 T CB 0.210 69.090 68.868 0.020 0.000 0.881 21 T HN 0.912 nan 8.240 nan 0.000 0.532 22 c N 2.828 121.314 118.600 -0.191 0.000 2.413 22 c HA 0.287 4.864 4.570 0.011 0.000 0.276 22 c C 1.727 175.811 174.090 -0.010 0.000 1.248 22 c CA 0.582 56.819 56.329 -0.153 0.000 1.742 22 c CB -1.621 40.749 42.510 -0.233 0.000 2.017 22 c HN 1.246 nan 8.230 nan 0.000 0.481 23 G N -0.695 108.092 108.800 -0.023 0.000 2.911 23 G HA2 0.385 4.352 3.960 0.011 0.000 0.686 23 G HA3 0.385 4.352 3.960 0.011 0.000 0.686 23 G C -0.446 174.445 174.900 -0.015 0.000 1.136 23 G CA -0.483 44.618 45.100 0.003 0.000 0.764 23 G HN 1.057 nan 8.290 nan 0.000 0.626 24 A N 2.410 125.233 122.820 0.004 0.000 2.548 24 A HA 0.495 4.822 4.320 0.011 0.000 0.247 24 A C 1.501 179.085 177.584 -0.001 0.000 1.067 24 A CA 1.049 53.093 52.037 0.012 0.000 0.757 24 A CB -0.171 18.845 19.000 0.028 0.000 0.996 24 A HN 2.008 nan 8.150 nan 0.000 0.504 25 N N 1.055 119.749 118.700 -0.009 0.000 2.714 25 N HA -0.206 4.540 4.740 0.011 0.000 0.250 25 N C 0.931 176.414 175.510 -0.045 0.000 1.117 25 N CA 1.585 54.620 53.050 -0.024 0.000 0.719 25 N CB -1.785 36.701 38.487 -0.001 0.000 1.081 25 N HN 1.091 nan 8.380 nan 0.000 0.557 26 T N -3.728 110.792 114.554 -0.057 0.000 3.118 26 T HA 0.171 4.528 4.350 0.011 0.000 0.260 26 T C 0.830 175.462 174.700 -0.113 0.000 1.139 26 T CA 0.570 62.636 62.100 -0.055 0.000 1.085 26 T CB 0.258 69.111 68.868 -0.026 0.000 0.934 26 T HN 0.056 nan 8.240 nan 0.000 0.518 27 V N 2.930 122.712 119.914 -0.220 0.000 2.320 27 V HA 0.315 4.442 4.120 0.011 0.000 0.257 27 V C -1.879 173.839 176.094 -0.627 0.000 0.996 27 V CA -1.557 60.459 62.300 -0.473 0.000 0.928 27 V CB 1.019 32.531 31.823 -0.518 0.000 1.169 27 V HN 0.168 nan 8.190 nan 0.000 0.475 28 P HA -0.084 nan 4.420 nan 0.000 0.230 28 P C 0.972 178.211 177.300 -0.102 0.000 1.158 28 P CA 0.941 63.951 63.100 -0.151 0.000 0.769 28 P CB -0.036 31.659 31.700 -0.008 0.000 0.807 29 Y N -1.705 118.618 120.300 0.038 0.000 2.482 29 Y HA 0.362 4.918 4.550 0.010 0.000 0.270 29 Y C 1.106 177.043 175.900 0.061 0.000 1.152 29 Y CA -1.101 57.029 58.100 0.049 0.000 1.292 29 Y CB -1.306 37.179 38.460 0.043 0.000 1.070 29 Y HN -0.161 nan 8.280 nan 0.000 0.528 30 Q N 2.161 121.821 119.800 -0.234 0.000 2.311 30 Q HA 0.373 4.720 4.340 0.011 0.000 0.272 30 Q C -0.960 175.125 176.000 0.141 0.000 1.012 30 Q CA -0.046 55.732 55.803 -0.042 0.000 0.891 30 Q CB 0.912 29.517 28.738 -0.222 0.000 1.201 30 Q HN 0.251 nan 8.270 nan 0.000 0.391 31 V N 3.082 123.123 119.914 0.212 0.000 2.919 31 V HA 0.609 4.736 4.120 0.011 0.000 0.316 31 V C -0.499 175.787 176.094 0.321 0.000 1.077 31 V CA -0.786 61.645 62.300 0.219 0.000 0.977 31 V CB 2.093 33.995 31.823 0.133 0.000 1.039 31 V HN 0.837 nan 8.190 nan 0.000 0.441 32 S N 2.701 118.502 115.700 0.169 0.000 2.454 32 S HA 0.668 5.144 4.470 0.011 0.000 0.306 32 S C -0.906 173.621 174.600 -0.122 0.000 1.100 32 S CA -0.641 57.598 58.200 0.066 0.000 1.087 32 S CB 0.634 63.680 63.200 -0.256 0.000 1.019 32 S HN 0.539 nan 8.310 nan 0.000 0.480 33 L N 5.233 126.260 121.223 -0.327 0.000 2.265 33 L HA 0.488 4.835 4.340 0.011 0.000 0.288 33 L C 0.695 177.184 176.870 -0.635 0.000 1.058 33 L CA -0.612 53.894 54.840 -0.557 0.000 0.809 33 L CB 0.762 42.251 42.059 -0.950 0.000 1.179 33 L HN 0.676 nan 8.230 nan 0.000 0.429 38 G N 0.559 109.161 108.800 -0.329 0.000 2.218 38 G HA2 -0.065 3.902 3.960 0.011 0.000 0.216 38 G HA3 -0.065 3.902 3.960 0.011 0.000 0.216 38 G C -0.224 174.666 174.900 -0.016 0.000 0.994 38 G CA 0.555 45.573 45.100 -0.136 0.000 0.637 38 G HN 1.919 nan 8.290 nan 0.000 0.505 39 Y N -2.081 118.195 120.300 -0.041 0.000 2.662 39 Y HA 0.708 5.264 4.550 0.011 0.000 0.334 39 Y C -0.461 175.451 175.900 0.019 0.000 1.185 39 Y CA -1.505 56.578 58.100 -0.028 0.000 1.074 39 Y CB 0.143 38.585 38.460 -0.031 0.000 1.330 39 Y HN 0.414 nan 8.280 nan 0.000 0.458 40 H N 2.728 121.793 119.070 -0.009 0.000 2.929 40 H HA 0.269 4.831 4.556 0.011 0.000 0.317 40 H C -0.051 175.373 175.328 0.161 0.000 1.031 40 H CA 0.447 56.446 56.048 -0.081 0.000 1.466 40 H CB 0.507 30.175 29.762 -0.157 0.000 1.482 40 H HN 0.680 nan 8.280 nan 0.000 0.561 41 F N 1.005 120.548 119.950 -0.677 0.000 2.834 41 F HA 0.434 4.968 4.527 0.012 0.000 0.332 41 F C -0.456 175.080 175.800 -0.441 0.000 1.056 41 F CA -0.668 57.110 58.000 -0.370 0.000 1.178 41 F CB 0.109 39.037 39.000 -0.120 0.000 1.037 41 F HN 0.478 nan 8.300 nan 0.000 0.580 42 c N 0.653 118.539 118.600 -1.191 0.000 3.307 42 c HA 0.726 5.303 4.570 0.011 0.000 0.333 42 c C 0.677 174.575 174.090 -0.320 0.000 1.291 42 c CA -0.547 55.459 56.329 -0.538 0.000 1.273 42 c CB 1.116 43.324 42.510 -0.504 0.000 1.580 42 c HN 0.716 nan 8.230 nan 0.000 0.481 43 G N 0.154 108.986 108.800 0.053 0.000 2.537 43 G HA2 0.787 4.754 3.960 0.011 0.000 0.297 43 G HA3 0.787 4.754 3.960 0.011 0.000 0.297 43 G C -0.131 174.802 174.900 0.054 0.000 1.310 43 G CA 0.282 45.491 45.100 0.182 0.000 1.027 43 G HN 1.518 nan 8.290 nan 0.000 0.505 44 G N -2.122 106.746 108.800 0.112 0.000 2.506 44 G HA2 0.517 4.484 3.960 0.011 0.000 0.292 44 G HA3 0.517 4.484 3.960 0.011 0.000 0.292 44 G C -1.405 173.586 174.900 0.151 0.000 1.425 44 G CA -0.272 44.884 45.100 0.094 0.000 0.788 44 G HN 0.896 nan 8.290 nan 0.000 0.490 45 S N -0.756 115.035 115.700 0.152 0.000 2.538 45 S HA 0.547 5.024 4.470 0.011 0.000 0.288 45 S C -0.946 173.758 174.600 0.174 0.000 1.108 45 S CA -0.517 57.805 58.200 0.204 0.000 0.971 45 S CB 1.776 65.076 63.200 0.167 0.000 1.041 45 S HN 0.754 nan 8.310 nan 0.000 0.483 46 L N 4.638 125.982 121.223 0.203 0.000 2.315 46 L HA 0.465 4.812 4.340 0.011 0.000 0.283 46 L C 0.512 177.468 176.870 0.143 0.000 1.089 46 L CA 0.220 55.160 54.840 0.166 0.000 0.833 46 L CB 0.120 42.276 42.059 0.162 0.000 1.170 46 L HN 0.814 nan 8.230 nan 0.000 0.442 47 I N 1.852 122.503 120.570 0.135 0.000 4.139 47 I HA 0.362 4.539 4.170 0.011 0.000 0.335 47 I C 0.249 176.427 176.117 0.101 0.000 1.327 47 I CA -0.191 61.167 61.300 0.097 0.000 1.112 47 I CB -0.296 37.751 38.000 0.077 0.000 1.058 47 I HN 0.697 nan 8.210 nan 0.000 0.396 48 N N 0.245 119.030 118.700 0.141 0.000 3.395 48 N HA 0.004 4.751 4.740 0.011 0.000 0.293 48 N C 0.195 175.786 175.510 0.135 0.000 1.489 48 N CA 0.106 53.233 53.050 0.129 0.000 0.871 48 N CB 0.660 39.226 38.487 0.132 0.000 1.649 48 N HN -0.061 nan 8.380 nan 0.000 0.501 49 S N -1.308 114.459 115.700 0.112 0.000 2.474 49 S HA -0.155 4.321 4.470 0.011 0.000 0.235 49 S C 1.164 175.799 174.600 0.058 0.000 0.997 49 S CA 1.264 59.510 58.200 0.078 0.000 0.949 49 S CB -0.303 62.931 63.200 0.057 0.000 0.766 49 S HN 0.635 nan 8.310 nan 0.000 0.517 50 Q N -1.225 118.628 119.800 0.088 0.000 2.140 50 Q HA 0.312 4.659 4.340 0.011 0.000 0.227 50 Q C -1.434 174.393 176.000 -0.289 0.000 0.798 50 Q CA -0.384 55.376 55.803 -0.072 0.000 0.987 50 Q CB 0.767 29.467 28.738 -0.063 0.000 1.161 50 Q HN 0.647 nan 8.270 nan 0.000 0.480 51 W N -0.026 121.277 121.300 0.005 0.000 2.839 51 W HA 0.570 5.236 4.660 0.011 0.000 0.334 51 W C -0.960 175.568 176.519 0.016 0.000 1.064 51 W CA -0.637 56.708 57.345 -0.000 0.000 1.236 51 W CB 1.533 30.980 29.460 -0.022 0.000 1.405 51 W HN -0.326 nan 8.180 nan 0.000 0.478 52 V N 3.762 123.818 119.914 0.238 0.000 2.555 52 V HA 0.532 4.659 4.120 0.011 0.000 0.302 52 V C -0.801 175.407 176.094 0.191 0.000 1.038 52 V CA -1.183 61.219 62.300 0.171 0.000 0.887 52 V CB 1.850 33.730 31.823 0.095 0.000 0.991 52 V HN 0.314 nan 8.190 nan 0.000 0.434 53 V N 4.364 124.370 119.914 0.154 0.000 2.398 53 V HA 0.802 4.929 4.120 0.011 0.000 0.286 53 V C 0.016 176.174 176.094 0.106 0.000 1.026 53 V CA 0.509 62.894 62.300 0.141 0.000 0.868 53 V CB 1.773 33.675 31.823 0.131 0.000 0.982 53 V HN 1.019 nan 8.190 nan 0.000 0.443 54 S N 4.589 120.341 115.700 0.086 0.000 2.911 54 S HA 0.884 5.361 4.470 0.011 0.000 0.319 54 S C -0.418 174.179 174.600 -0.005 0.000 1.154 54 S CA -0.049 58.170 58.200 0.032 0.000 0.857 54 S CB 1.778 64.977 63.200 -0.001 0.000 1.279 54 S HN 1.374 nan 8.310 nan 0.000 0.593 55 A N 0.774 123.546 122.820 -0.081 0.000 2.301 55 A HA 0.699 5.026 4.320 0.011 0.000 0.298 55 A C 1.153 178.606 177.584 -0.217 0.000 1.185 55 A CA 0.157 52.101 52.037 -0.154 0.000 0.830 55 A CB 0.293 19.130 19.000 -0.273 0.000 1.112 55 A HN 1.243 nan 8.150 nan 0.000 0.508 56 A N 1.720 124.365 122.820 -0.291 0.000 1.986 56 A HA -0.215 4.112 4.320 0.011 0.000 0.220 56 A C 1.818 179.152 177.584 -0.417 0.000 1.171 56 A CA 1.919 53.659 52.037 -0.494 0.000 0.640 56 A CB -1.041 17.281 19.000 -1.130 0.000 0.811 56 A HN 1.132 nan 8.150 nan 0.000 0.451 57 H N -1.829 117.077 119.070 -0.274 0.000 2.543 57 H HA -0.068 4.495 4.556 0.011 0.000 0.286 57 H C 1.414 176.803 175.328 0.102 0.000 1.037 57 H CA 1.370 57.435 56.048 0.030 0.000 1.250 57 H CB -0.604 29.250 29.762 0.153 0.000 1.373 57 H HN 0.422 nan 8.280 nan 0.000 0.580 58 c N 0.916 119.381 118.600 -0.225 0.000 2.626 58 c HA 0.057 4.634 4.570 0.011 0.000 0.266 58 c C 0.970 175.144 174.090 0.140 0.000 1.317 58 c CA -0.600 55.730 56.329 0.002 0.000 1.716 58 c CB -2.075 40.394 42.510 -0.069 0.000 1.819 58 c HN 0.591 nan 8.230 nan 0.000 0.578 59 Y N 3.416 123.719 120.300 0.005 0.000 2.717 59 Y HA 0.225 4.781 4.550 0.011 0.000 0.330 59 Y C 0.362 176.253 175.900 -0.016 0.000 1.217 59 Y CA 0.973 59.081 58.100 0.014 0.000 1.506 59 Y CB 0.120 38.574 38.460 -0.010 0.000 1.268 59 Y HN 0.229 nan 8.280 nan 0.000 0.561 60 K N 4.109 123.897 120.400 -1.019 0.000 2.556 60 K HA 0.251 4.578 4.320 0.011 0.000 0.274 60 K C -1.152 174.945 176.600 -0.839 0.000 0.966 60 K CA -1.043 54.722 56.287 -0.871 0.000 0.865 60 K CB 1.989 34.083 32.500 -0.678 0.000 1.444 60 K HN 0.588 nan 8.250 nan 0.000 0.433 61 S N -0.586 114.804 115.700 -0.516 0.000 2.617 61 S HA 0.465 4.942 4.470 0.011 0.000 0.269 61 S C 0.742 175.217 174.600 -0.208 0.000 1.292 61 S CA 1.116 59.159 58.200 -0.260 0.000 1.010 61 S CB 0.355 63.480 63.200 -0.125 0.000 0.944 61 S HN 0.875 nan 8.310 nan 0.000 0.536 62 G N 2.666 111.387 108.800 -0.132 0.000 2.256 62 G HA2 -0.196 3.771 3.960 0.011 0.000 0.272 62 G HA3 -0.196 3.771 3.960 0.011 0.000 0.272 62 G C -0.081 174.751 174.900 -0.113 0.000 1.076 62 G CA 0.241 45.274 45.100 -0.113 0.000 0.882 62 G HN 0.738 nan 8.290 nan 0.000 0.497 63 I N 0.053 120.571 120.570 -0.086 0.000 2.441 63 I HA 0.269 4.446 4.170 0.011 0.000 0.287 63 I C 0.740 176.825 176.117 -0.053 0.000 1.049 63 I CA -0.166 61.114 61.300 -0.033 0.000 1.381 63 I CB 1.458 39.466 38.000 0.014 0.000 1.409 63 I HN 0.272 nan 8.210 nan 0.000 0.523 64 Q N 5.641 125.398 119.800 -0.070 0.000 2.307 64 Q HA 0.427 4.774 4.340 0.011 0.000 0.262 64 Q C -1.339 174.602 176.000 -0.099 0.000 0.961 64 Q CA -0.696 55.055 55.803 -0.088 0.000 0.882 64 Q CB 1.907 30.569 28.738 -0.127 0.000 1.264 64 Q HN 0.494 nan 8.270 nan 0.000 0.446 65 V N 4.950 124.829 119.914 -0.058 0.000 2.498 65 V HA 0.356 4.483 4.120 0.011 0.000 0.279 65 V C -0.061 176.033 176.094 -0.000 0.000 1.048 65 V CA -0.257 62.017 62.300 -0.043 0.000 0.967 65 V CB 1.206 33.019 31.823 -0.016 0.000 0.988 65 V HN 0.730 nan 8.190 nan 0.000 0.473 66 R N 5.386 125.875 120.500 -0.018 0.000 2.288 66 R HA 0.607 4.954 4.340 0.011 0.000 0.326 66 R C -0.872 175.507 176.300 0.132 0.000 0.959 66 R CA -0.482 55.671 56.100 0.089 0.000 0.834 66 R CB 1.162 31.390 30.300 -0.121 0.000 1.157 66 R HN 0.587 nan 8.270 nan 0.000 0.470 70 E N 0.447 120.759 120.200 0.187 0.000 2.301 70 E HA 0.386 4.743 4.350 0.011 0.000 0.275 70 E C 0.100 176.893 176.600 0.323 0.000 1.030 70 E CA -0.219 56.311 56.400 0.217 0.000 0.852 70 E CB 2.583 32.339 29.700 0.094 0.000 1.060 70 E HN 0.206 nan 8.360 nan 0.000 0.401 71 D N 0.823 121.379 120.400 0.259 0.000 3.203 71 D HA -0.065 4.582 4.640 0.011 0.000 0.249 71 D C -0.065 176.440 176.300 0.342 0.000 1.522 71 D CA -0.043 54.131 54.000 0.289 0.000 1.248 71 D CB 0.285 41.168 40.800 0.139 0.000 1.126 71 D HN 0.228 nan 8.370 nan 0.000 0.326 72 N N 1.274 120.080 118.700 0.176 0.000 2.401 72 N HA 0.069 4.816 4.740 0.011 0.000 0.255 72 N C 1.159 176.676 175.510 0.011 0.000 1.110 72 N CA -0.067 53.053 53.050 0.117 0.000 0.949 72 N CB 0.596 39.128 38.487 0.076 0.000 1.110 72 N HN 0.429 nan 8.380 nan 0.000 0.490 73 I N 0.263 120.753 120.570 -0.133 0.000 3.334 73 I HA 0.051 4.228 4.170 0.011 0.000 0.282 73 I C 0.429 176.453 176.117 -0.157 0.000 1.313 73 I CA 0.507 61.624 61.300 -0.306 0.000 1.396 73 I CB -0.069 37.505 38.000 -0.710 0.000 1.054 73 I HN 0.201 nan 8.210 nan 0.000 0.495 74 N N 0.796 119.454 118.700 -0.069 0.000 2.205 74 N HA 0.244 4.990 4.740 0.011 0.000 0.201 74 N C -0.268 175.243 175.510 0.002 0.000 1.128 74 N CA 0.303 53.334 53.050 -0.031 0.000 0.867 74 N CB 1.750 40.230 38.487 -0.013 0.000 0.996 74 N HN 0.188 nan 8.380 nan 0.000 0.503 75 V N 1.213 121.138 119.914 0.018 0.000 2.638 75 V HA 0.327 4.454 4.120 0.011 0.000 0.306 75 V C 0.020 176.145 176.094 0.052 0.000 1.052 75 V CA -0.897 61.423 62.300 0.034 0.000 0.885 75 V CB 2.698 34.540 31.823 0.031 0.000 0.999 75 V HN -0.297 nan 8.190 nan 0.000 0.424 76 V N 4.249 124.196 119.914 0.055 0.000 2.405 76 V HA 0.217 4.344 4.120 0.011 0.000 0.264 76 V C 0.918 177.026 176.094 0.024 0.000 1.048 76 V CA 0.270 62.602 62.300 0.053 0.000 0.966 76 V CB 0.691 32.540 31.823 0.043 0.000 1.015 76 V HN 1.035 nan 8.190 nan 0.000 0.477 77 E N 3.438 123.651 120.200 0.022 0.000 2.526 77 E HA 0.310 4.667 4.350 0.011 0.000 0.208 77 E C 1.521 178.121 176.600 -0.001 0.000 0.997 77 E CA 0.606 57.016 56.400 0.016 0.000 0.961 77 E CB 1.025 30.743 29.700 0.030 0.000 1.030 77 E HN 1.010 nan 8.360 nan 0.000 0.483 78 G N 1.574 110.361 108.800 -0.021 0.000 2.316 78 G HA2 -0.188 3.779 3.960 0.011 0.000 0.203 78 G HA3 -0.188 3.779 3.960 0.011 0.000 0.203 78 G C 0.773 175.645 174.900 -0.048 0.000 0.999 78 G CA -0.198 44.880 45.100 -0.037 0.000 0.649 78 G HN 0.120 nan 8.290 nan 0.000 0.489 79 N N 1.163 119.843 118.700 -0.033 0.000 2.236 79 N HA 0.183 4.930 4.740 0.011 0.000 0.196 79 N C 0.217 175.697 175.510 -0.050 0.000 1.114 79 N CA 0.299 53.330 53.050 -0.032 0.000 0.859 79 N CB 0.553 39.039 38.487 -0.003 0.000 0.982 79 N HN 0.588 nan 8.380 nan 0.000 0.493 80 E N 1.029 121.170 120.200 -0.098 0.000 2.404 80 E HA 0.123 4.480 4.350 0.011 0.000 0.261 80 E C -0.139 176.311 176.600 -0.249 0.000 1.074 80 E CA 0.449 56.758 56.400 -0.152 0.000 0.917 80 E CB 0.654 30.180 29.700 -0.289 0.000 0.965 80 E HN 0.078 nan 8.360 nan 0.000 0.433 81 Q N 1.619 121.330 119.800 -0.148 0.000 2.290 81 Q HA 0.360 4.707 4.340 0.011 0.000 0.269 81 Q C -1.135 174.919 176.000 0.090 0.000 1.016 81 Q CA -0.199 55.529 55.803 -0.125 0.000 0.754 81 Q CB 1.432 30.153 28.738 -0.028 0.000 1.247 81 Q HN 0.483 nan 8.270 nan 0.000 0.451 82 F N 4.014 123.947 119.950 -0.029 0.000 2.361 82 F HA 0.541 5.075 4.527 0.011 0.000 0.364 82 F C 0.042 175.818 175.800 -0.039 0.000 1.117 82 F CA -0.905 57.071 58.000 -0.039 0.000 1.071 82 F CB 0.944 39.919 39.000 -0.042 0.000 1.188 82 F HN 0.279 nan 8.300 nan 0.000 0.464 83 I N 2.353 123.006 120.570 0.138 0.000 2.466 83 I HA 0.238 4.415 4.170 0.011 0.000 0.289 83 I C -0.234 175.888 176.117 0.009 0.000 1.026 83 I CA -0.567 60.763 61.300 0.049 0.000 1.078 83 I CB 2.117 40.127 38.000 0.017 0.000 1.249 83 I HN 0.414 nan 8.210 nan 0.000 0.429 84 S N 3.602 119.297 115.700 -0.009 0.000 2.585 84 S HA 0.496 4.973 4.470 0.011 0.000 0.273 84 S C 0.296 174.862 174.600 -0.056 0.000 1.339 84 S CA -0.699 57.481 58.200 -0.034 0.000 1.028 84 S CB 1.287 64.468 63.200 -0.032 0.000 0.906 84 S HN 0.700 nan 8.310 nan 0.000 0.528 85 A N 1.441 124.223 122.820 -0.062 0.000 2.409 85 A HA 0.401 4.727 4.320 0.011 0.000 0.262 85 A C 1.314 178.848 177.584 -0.082 0.000 1.113 85 A CA -0.337 51.651 52.037 -0.082 0.000 0.790 85 A CB 0.353 19.316 19.000 -0.062 0.000 1.046 85 A HN 0.785 nan 8.150 nan 0.000 0.496 86 S N 1.525 117.156 115.700 -0.116 0.000 2.377 86 S HA 0.044 4.520 4.470 0.011 0.000 0.223 86 S C 0.809 175.366 174.600 -0.071 0.000 1.030 86 S CA 1.414 59.554 58.200 -0.099 0.000 0.970 86 S CB -0.233 62.881 63.200 -0.144 0.000 0.830 86 S HN 0.814 nan 8.310 nan 0.000 0.473 87 K N 0.124 120.469 120.400 -0.092 0.000 2.542 87 K HA 0.447 4.774 4.320 0.011 0.000 0.259 87 K C -1.803 174.800 176.600 0.005 0.000 0.932 87 K CA -0.504 55.766 56.287 -0.028 0.000 0.820 87 K CB 1.865 34.344 32.500 -0.036 0.000 1.345 87 K HN 0.065 nan 8.250 nan 0.000 0.432 88 S N 4.119 119.878 115.700 0.098 0.000 2.502 88 S HA 0.622 5.098 4.470 0.011 0.000 0.304 88 S C -0.986 173.730 174.600 0.195 0.000 1.097 88 S CA -0.746 57.558 58.200 0.173 0.000 1.045 88 S CB 0.491 63.846 63.200 0.259 0.000 1.019 88 S HN 0.507 nan 8.310 nan 0.000 0.481 89 I N 4.845 125.552 120.570 0.228 0.000 2.420 89 I HA 0.361 4.538 4.170 0.011 0.000 0.282 89 I C -0.541 175.736 176.117 0.267 0.000 1.019 89 I CA -0.823 60.616 61.300 0.231 0.000 1.130 89 I CB 1.852 40.007 38.000 0.258 0.000 1.262 89 I HN 0.282 nan 8.210 nan 0.000 0.454 90 V N 5.297 125.297 119.914 0.144 0.000 2.583 90 V HA 0.086 4.213 4.120 0.011 0.000 0.287 90 V C 0.771 176.929 176.094 0.107 0.000 1.051 90 V CA -0.480 61.871 62.300 0.086 0.000 1.010 90 V CB 0.846 32.625 31.823 -0.073 0.000 0.988 90 V HN 0.635 nan 8.190 nan 0.000 0.478 91 H N 7.979 126.997 119.070 -0.087 0.000 3.195 91 H HA -0.041 4.523 4.556 0.013 0.000 0.302 91 H C -1.402 173.822 175.328 -0.173 0.000 0.950 91 H CA -0.629 55.167 56.048 -0.419 0.000 1.398 91 H CB 1.320 30.738 29.762 -0.573 0.000 1.377 91 H HN 0.439 nan 8.280 nan 0.000 0.572 92 P HA -0.119 nan 4.420 nan 0.000 0.218 92 P C 0.614 177.911 177.300 -0.005 0.000 1.146 92 P CA 1.198 64.173 63.100 -0.208 0.000 0.820 92 P CB 0.332 31.893 31.700 -0.231 0.000 0.778 93 S N -2.332 113.509 115.700 0.235 0.000 2.601 93 S HA 0.121 4.598 4.470 0.011 0.000 0.244 93 S C 0.079 174.797 174.600 0.197 0.000 1.001 93 S CA -0.640 57.696 58.200 0.227 0.000 0.984 93 S CB -0.840 62.483 63.200 0.205 0.000 0.842 93 S HN 0.191 nan 8.310 nan 0.000 0.474 94 Y N 3.212 123.562 120.300 0.084 0.000 2.526 94 Y HA 0.230 4.786 4.550 0.010 0.000 0.330 94 Y C 0.187 176.081 175.900 -0.012 0.000 1.156 94 Y CA -0.032 58.072 58.100 0.007 0.000 1.419 94 Y CB 0.344 38.808 38.460 0.007 0.000 1.250 94 Y HN 0.074 nan 8.280 nan 0.000 0.540 95 N N 4.081 122.429 118.700 -0.586 0.000 2.511 95 N HA 0.034 4.780 4.740 0.011 0.000 0.249 95 N C 0.246 175.239 175.510 -0.862 0.000 0.971 95 N CA 0.205 52.892 53.050 -0.605 0.000 0.938 95 N CB 1.407 39.721 38.487 -0.289 0.000 1.131 95 N HN 0.858 nan 8.380 nan 0.000 0.505 96 S N 2.695 117.856 115.700 -0.898 0.000 2.474 96 S HA -0.056 4.421 4.470 0.011 0.000 0.235 96 S C 1.107 175.515 174.600 -0.320 0.000 0.997 96 S CA 0.730 58.564 58.200 -0.609 0.000 0.949 96 S CB -0.179 62.877 63.200 -0.239 0.000 0.766 96 S HN 0.635 nan 8.310 nan 0.000 0.517 97 N N 1.227 119.752 118.700 -0.293 0.000 2.290 97 N HA -0.024 4.723 4.740 0.011 0.000 0.179 97 N C 1.764 177.109 175.510 -0.275 0.000 1.016 97 N CA 1.435 54.347 53.050 -0.230 0.000 0.871 97 N CB -0.126 38.255 38.487 -0.178 0.000 0.987 97 N HN 0.711 nan 8.380 nan 0.000 0.431 98 T N -1.395 112.990 114.554 -0.281 0.000 3.057 98 T HA 0.215 4.572 4.350 0.011 0.000 0.254 98 T C 0.986 175.474 174.700 -0.352 0.000 1.094 98 T CA -0.051 61.873 62.100 -0.292 0.000 1.088 98 T CB -0.029 68.724 68.868 -0.191 0.000 0.934 98 T HN 0.162 nan 8.240 nan 0.000 0.497 99 L N -0.050 120.996 121.223 -0.295 0.000 4.496 99 L HA -0.177 4.170 4.340 0.011 0.000 0.419 99 L C 0.189 177.073 176.870 0.022 0.000 1.139 99 L CA 0.177 54.945 54.840 -0.120 0.000 0.975 99 L CB -2.357 39.554 42.059 -0.248 0.000 2.099 99 L HN 0.390 nan 8.230 nan 0.000 0.818 100 N N 1.697 120.368 118.700 -0.047 0.000 2.492 100 N HA 0.120 4.867 4.740 0.011 0.000 0.262 100 N C 0.650 176.199 175.510 0.064 0.000 1.202 100 N CA 1.144 54.206 53.050 0.020 0.000 0.926 100 N CB 0.180 38.655 38.487 -0.021 0.000 1.078 100 N HN 0.298 nan 8.380 nan 0.000 0.454 101 N N 0.263 118.996 118.700 0.055 0.000 2.780 101 N HA -0.215 4.532 4.740 0.011 0.000 0.248 101 N C -1.504 173.967 175.510 -0.065 0.000 1.102 101 N CA 0.484 53.461 53.050 -0.122 0.000 0.697 101 N CB -1.006 37.307 38.487 -0.289 0.000 1.028 101 N HN 0.586 nan 8.380 nan 0.000 0.554 102 D N 1.262 121.685 120.400 0.039 0.000 2.545 102 D HA 0.350 4.997 4.640 0.011 0.000 0.227 102 D C -0.400 175.821 176.300 -0.131 0.000 1.150 102 D CA 0.302 54.334 54.000 0.053 0.000 1.046 102 D CB -0.028 40.916 40.800 0.239 0.000 1.098 102 D HN 0.467 nan 8.370 nan 0.000 0.502 103 I N 2.361 122.786 120.570 -0.242 0.000 2.775 103 I HA 0.377 4.554 4.170 0.011 0.000 0.295 103 I C -1.481 174.610 176.117 -0.044 0.000 1.287 103 I CA -0.881 60.313 61.300 -0.176 0.000 1.029 103 I CB 1.484 39.265 38.000 -0.364 0.000 1.282 103 I HN 0.184 nan 8.210 nan 0.000 0.426 104 M N 6.068 125.721 119.600 0.088 0.000 2.575 104 M HA 0.605 5.092 4.480 0.011 0.000 0.284 104 M C -2.328 174.132 176.300 0.267 0.000 1.253 104 M CA -0.868 54.566 55.300 0.224 0.000 0.861 104 M CB 2.170 34.848 32.600 0.131 0.000 1.733 104 M HN 0.292 nan 8.290 nan 0.000 0.462 105 L N 2.939 124.351 121.223 0.315 0.000 2.307 105 L HA 0.662 5.009 4.340 0.011 0.000 0.284 105 L C -0.808 176.244 176.870 0.304 0.000 1.023 105 L CA -0.600 54.420 54.840 0.300 0.000 0.810 105 L CB 1.555 43.745 42.059 0.219 0.000 1.231 105 L HN 0.711 nan 8.230 nan 0.000 0.423 106 I N 3.067 123.787 120.570 0.250 0.000 2.406 106 I HA 0.371 4.548 4.170 0.011 0.000 0.290 106 I C -0.026 175.988 176.117 -0.171 0.000 0.999 106 I CA -0.691 60.651 61.300 0.068 0.000 1.124 106 I CB 1.777 39.800 38.000 0.039 0.000 1.289 106 I HN 0.492 nan 8.210 nan 0.000 0.441 107 K N 7.126 127.221 120.400 -0.508 0.000 2.183 107 K HA 0.562 4.888 4.320 0.011 0.000 0.274 107 K C -0.947 175.341 176.600 -0.520 0.000 1.009 107 K CA -0.581 55.078 56.287 -1.047 0.000 0.888 107 K CB 1.025 32.665 32.500 -1.434 0.000 1.078 107 K HN 0.561 nan 8.250 nan 0.000 0.459 108 L N 4.796 125.756 121.223 -0.438 0.000 2.371 108 L HA 0.172 4.519 4.340 0.011 0.000 0.272 108 L C 1.441 178.192 176.870 -0.199 0.000 1.124 108 L CA -0.263 54.438 54.840 -0.231 0.000 0.816 108 L CB 0.890 42.856 42.059 -0.154 0.000 1.129 108 L HN 0.744 nan 8.230 nan 0.000 0.448 109 K N 0.658 120.981 120.400 -0.128 0.000 2.147 109 K HA -0.041 4.286 4.320 0.011 0.000 0.205 109 K C 0.164 176.717 176.600 -0.078 0.000 1.049 109 K CA 0.884 57.113 56.287 -0.096 0.000 0.936 109 K CB 0.148 32.611 32.500 -0.062 0.000 0.722 109 K HN 0.585 nan 8.250 nan 0.000 0.446 110 S N -0.990 114.669 115.700 -0.069 0.000 2.595 110 S HA 0.514 4.990 4.470 0.011 0.000 0.281 110 S C -1.176 173.394 174.600 -0.050 0.000 1.117 110 S CA -1.042 57.128 58.200 -0.049 0.000 0.873 110 S CB 2.022 65.204 63.200 -0.031 0.000 1.108 110 S HN 0.250 nan 8.310 nan 0.000 0.477 111 A N 1.440 124.241 122.820 -0.032 0.000 2.488 111 A HA 0.625 4.952 4.320 0.011 0.000 0.249 111 A C 0.641 178.221 177.584 -0.007 0.000 1.083 111 A CA -0.154 51.873 52.037 -0.017 0.000 0.768 111 A CB -0.414 18.587 19.000 0.002 0.000 1.017 111 A HN 1.133 nan 8.150 nan 0.000 0.496 112 A N 2.728 125.550 122.820 0.002 0.000 2.507 112 A HA 0.465 4.791 4.320 0.011 0.000 0.235 112 A C 0.913 178.505 177.584 0.013 0.000 1.070 112 A CA 0.448 52.492 52.037 0.012 0.000 0.768 112 A CB -0.198 18.819 19.000 0.028 0.000 1.011 112 A HN 1.900 nan 8.150 nan 0.000 0.502 113 S N 2.075 117.780 115.700 0.008 0.000 2.410 113 S HA 0.553 5.030 4.470 0.011 0.000 0.304 113 S C -0.435 174.175 174.600 0.016 0.000 1.095 113 S CA -0.604 57.601 58.200 0.008 0.000 1.089 113 S CB 0.072 63.271 63.200 -0.003 0.000 0.968 113 S HN 0.501 nan 8.310 nan 0.000 0.480 114 L N 4.502 125.739 121.223 0.022 0.000 2.276 114 L HA 0.479 4.825 4.340 0.011 0.000 0.286 114 L C 0.386 177.271 176.870 0.025 0.000 1.061 114 L CA -0.509 54.349 54.840 0.030 0.000 0.807 114 L CB 0.399 42.482 42.059 0.040 0.000 1.177 114 L HN 0.857 nan 8.230 nan 0.000 0.429 115 N N 0.203 118.919 118.700 0.026 0.000 3.566 115 N HA 0.205 4.951 4.740 0.011 0.000 0.354 115 N C 0.599 176.125 175.510 0.027 0.000 1.632 115 N CA -0.100 52.964 53.050 0.022 0.000 0.690 115 N CB 0.034 38.529 38.487 0.013 0.000 2.273 115 N HN 0.306 nan 8.380 nan 0.000 0.643 116 S N -0.640 115.073 115.700 0.022 0.000 2.414 116 S HA -0.088 4.389 4.470 0.011 0.000 0.227 116 S C 1.431 176.044 174.600 0.022 0.000 1.022 116 S CA 0.977 59.191 58.200 0.024 0.000 0.958 116 S CB -0.414 62.796 63.200 0.018 0.000 0.797 116 S HN 0.681 nan 8.310 nan 0.000 0.493 117 R N 0.675 121.185 120.500 0.016 0.000 2.280 117 R HA 0.446 4.793 4.340 0.011 0.000 0.195 117 R C -0.331 175.978 176.300 0.015 0.000 0.935 117 R CA 0.096 56.203 56.100 0.011 0.000 1.033 117 R CB -0.182 30.123 30.300 0.008 0.000 0.964 117 R HN 0.314 nan 8.270 nan 0.000 0.489 118 V N 0.684 120.614 119.914 0.027 0.000 2.488 118 V HA 0.789 4.915 4.120 0.011 0.000 0.293 118 V C -0.854 175.274 176.094 0.057 0.000 1.027 118 V CA -0.646 61.679 62.300 0.041 0.000 0.862 118 V CB 1.289 33.135 31.823 0.037 0.000 1.008 118 V HN 0.366 nan 8.190 nan 0.000 0.428 119 A N 3.418 126.288 122.820 0.084 0.000 2.539 119 A HA 0.949 5.276 4.320 0.011 0.000 0.296 119 A C -0.095 177.579 177.584 0.150 0.000 1.073 119 A CA -0.368 51.733 52.037 0.106 0.000 0.700 119 A CB 2.059 21.127 19.000 0.114 0.000 1.296 119 A HN 0.983 nan 8.150 nan 0.000 0.405 120 S N 0.335 116.109 115.700 0.124 0.000 2.652 120 S HA 0.703 5.180 4.470 0.011 0.000 0.270 120 S C -0.186 174.474 174.600 0.099 0.000 1.243 120 S CA -0.353 57.922 58.200 0.125 0.000 0.999 120 S CB 0.993 64.246 63.200 0.088 0.000 0.973 120 S HN 1.160 nan 8.310 nan 0.000 0.544 121 I N 1.032 121.618 120.570 0.026 0.000 2.460 121 I HA 0.449 4.626 4.170 0.011 0.000 0.298 121 I C -0.166 175.902 176.117 -0.082 0.000 0.989 121 I CA -0.249 60.971 61.300 -0.132 0.000 1.173 121 I CB 1.883 39.596 38.000 -0.480 0.000 1.338 121 I HN 0.782 nan 8.210 nan 0.000 0.456 122 S N 6.696 122.347 115.700 -0.081 0.000 2.549 122 S HA 0.429 4.905 4.470 0.011 0.000 0.279 122 S C -0.069 174.502 174.600 -0.048 0.000 1.321 122 S CA -0.535 57.637 58.200 -0.047 0.000 1.054 122 S CB 0.253 63.432 63.200 -0.034 0.000 0.899 122 S HN 0.463 nan 8.310 nan 0.000 0.497 123 L N 4.440 125.650 121.223 -0.023 0.000 2.439 123 L HA 0.281 4.628 4.340 0.011 0.000 0.269 123 L C -1.789 175.077 176.870 -0.007 0.000 1.179 123 L CA -1.724 53.113 54.840 -0.006 0.000 0.828 123 L CB -0.012 42.051 42.059 0.006 0.000 1.106 123 L HN 0.391 nan 8.230 nan 0.000 0.467 124 P HA 0.174 nan 4.420 nan 0.000 0.274 124 P C -0.599 176.700 177.300 -0.002 0.000 1.237 124 P CA -0.441 62.656 63.100 -0.005 0.000 0.793 124 P CB 0.765 32.464 31.700 -0.001 0.000 0.977 128 c N 2.134 120.708 118.600 -0.044 0.000 2.539 128 c HA 0.856 5.433 4.570 0.011 0.000 0.392 128 c C 1.358 175.388 174.090 -0.099 0.000 1.269 128 c CA 0.237 56.526 56.329 -0.068 0.000 2.250 128 c CB 0.062 42.535 42.510 -0.061 0.000 2.584 128 c HN 1.109 nan 8.230 nan 0.000 0.589 129 A N 3.047 125.774 122.820 -0.155 0.000 2.304 129 A HA 0.641 4.968 4.320 0.011 0.000 0.301 129 A C 0.311 177.776 177.584 -0.199 0.000 1.132 129 A CA -0.112 51.822 52.037 -0.173 0.000 0.819 129 A CB 0.396 19.270 19.000 -0.209 0.000 1.094 129 A HN 0.891 nan 8.150 nan 0.000 0.492 133 G N 0.842 109.603 108.800 -0.066 0.000 2.234 133 G HA2 -0.095 3.871 3.960 0.011 0.000 0.235 133 G HA3 -0.095 3.871 3.960 0.011 0.000 0.235 133 G C 0.530 175.394 174.900 -0.060 0.000 0.997 133 G CA 0.567 45.634 45.100 -0.054 0.000 0.623 133 G HN 1.731 nan 8.290 nan 0.000 0.514 134 T N 1.756 116.262 114.554 -0.080 0.000 2.916 134 T HA 0.409 4.766 4.350 0.011 0.000 0.303 134 T C 0.313 174.966 174.700 -0.077 0.000 1.025 134 T CA 0.393 62.445 62.100 -0.080 0.000 1.142 134 T CB 1.539 70.342 68.868 -0.109 0.000 0.947 134 T HN 0.439 nan 8.240 nan 0.000 0.544 135 Q N 1.381 121.150 119.800 -0.051 0.000 2.267 135 Q HA 0.419 4.765 4.340 0.011 0.000 0.255 135 Q C -1.085 174.897 176.000 -0.031 0.000 0.923 135 Q CA -0.502 55.281 55.803 -0.033 0.000 0.925 135 Q CB 0.445 29.180 28.738 -0.005 0.000 1.195 135 Q HN 0.774 nan 8.270 nan 0.000 0.417 136 c N 2.933 121.515 118.600 -0.029 0.000 2.889 136 c HA 0.594 5.171 4.570 0.011 0.000 0.307 136 c C -1.079 173.015 174.090 0.006 0.000 1.251 136 c CA -0.989 55.324 56.329 -0.026 0.000 1.593 136 c CB 1.319 43.791 42.510 -0.064 0.000 2.104 136 c HN 0.789 nan 8.230 nan 0.000 0.476 137 L N 2.444 123.681 121.223 0.023 0.000 2.305 137 L HA 0.737 5.084 4.340 0.011 0.000 0.284 137 L C -0.813 176.073 176.870 0.025 0.000 1.013 137 L CA -0.076 54.791 54.840 0.046 0.000 0.819 137 L CB 0.527 42.636 42.059 0.083 0.000 1.227 137 L HN 0.587 nan 8.230 nan 0.000 0.417 138 I N 4.080 124.651 120.570 0.000 0.000 2.474 138 I HA 0.652 4.828 4.170 0.011 0.000 0.294 138 I C -0.305 175.786 176.117 -0.044 0.000 1.005 138 I CA -0.211 61.086 61.300 -0.005 0.000 1.113 138 I CB 2.061 40.056 38.000 -0.008 0.000 1.289 138 I HN 0.736 nan 8.210 nan 0.000 0.436 139 S N 3.154 118.824 115.700 -0.050 0.000 2.588 139 S HA 1.016 5.492 4.470 0.011 0.000 0.275 139 S C -0.545 173.945 174.600 -0.183 0.000 1.130 139 S CA -0.708 57.387 58.200 -0.175 0.000 0.855 139 S CB 2.391 65.446 63.200 -0.243 0.000 1.116 139 S HN 1.134 nan 8.310 nan 0.000 0.472 140 G N -0.418 108.188 108.800 -0.324 0.000 2.316 140 G HA2 0.378 4.345 3.960 0.011 0.000 0.296 140 G HA3 0.378 4.345 3.960 0.011 0.000 0.296 140 G C -1.320 173.374 174.900 -0.342 0.000 1.399 140 G CA -0.803 44.128 45.100 -0.281 0.000 0.833 140 G HN 0.640 nan 8.290 nan 0.000 0.565 141 W N 1.114 122.363 121.300 -0.085 0.000 3.223 141 W HA 0.378 5.047 4.660 0.014 0.000 0.389 141 W C 1.093 177.623 176.519 0.018 0.000 1.118 141 W CA -0.003 57.258 57.345 -0.140 0.000 1.902 141 W CB 0.780 29.960 29.460 -0.466 0.000 1.094 141 W HN 0.787 nan 8.180 nan 0.000 0.666 142 G N 1.119 110.046 108.800 0.211 0.000 2.621 142 G HA2 -0.047 3.920 3.960 0.011 0.000 0.271 142 G HA3 -0.047 3.920 3.960 0.011 0.000 0.271 142 G C 0.009 174.816 174.900 -0.155 0.000 1.236 142 G CA -0.459 44.744 45.100 0.172 0.000 0.958 142 G HN -0.068 nan 8.290 nan 0.000 0.512 143 N N -0.735 117.672 118.700 -0.488 0.000 2.356 143 N HA -0.033 4.714 4.740 0.011 0.000 0.252 143 N C 1.494 176.836 175.510 -0.280 0.000 1.241 143 N CA 0.829 53.454 53.050 -0.708 0.000 0.861 143 N CB 0.887 39.037 38.487 -0.562 0.000 1.075 143 N HN 0.485 nan 8.380 nan 0.000 0.461 144 T N -0.681 113.736 114.554 -0.229 0.000 3.069 144 T HA 0.234 4.591 4.350 0.011 0.000 0.252 144 T C 0.132 174.791 174.700 -0.068 0.000 1.053 144 T CA -0.004 62.032 62.100 -0.107 0.000 0.964 144 T CB 0.155 68.980 68.868 -0.071 0.000 1.005 144 T HN 0.178 nan 8.240 nan 0.000 0.532 145 K N 1.826 122.178 120.400 -0.079 0.000 2.207 145 K HA 0.469 4.795 4.320 0.011 0.000 0.255 145 K C 1.092 177.680 176.600 -0.020 0.000 0.941 145 K CA -0.314 55.951 56.287 -0.036 0.000 0.825 145 K CB 1.896 34.383 32.500 -0.023 0.000 1.119 145 K HN 0.194 nan 8.250 nan 0.000 0.430 146 S N -0.005 115.694 115.700 -0.002 0.000 2.436 146 S HA 0.035 4.512 4.470 0.011 0.000 0.228 146 S C 0.428 175.038 174.600 0.016 0.000 1.014 146 S CA 0.256 58.463 58.200 0.012 0.000 0.950 146 S CB 0.177 63.387 63.200 0.017 0.000 0.784 146 S HN 0.365 nan 8.310 nan 0.000 0.504 147 S N 0.846 116.554 115.700 0.013 0.000 2.647 147 S HA 0.721 5.198 4.470 0.011 0.000 0.300 147 S C 0.116 174.728 174.600 0.019 0.000 1.129 147 S CA -0.292 57.919 58.200 0.019 0.000 1.029 147 S CB 1.138 64.348 63.200 0.017 0.000 1.007 147 S HN 1.157 nan 8.310 nan 0.000 0.484 148 G N 2.300 111.117 108.800 0.027 0.000 2.796 148 G HA2 -0.088 3.879 3.960 0.011 0.000 0.571 148 G HA3 -0.088 3.879 3.960 0.011 0.000 0.571 148 G C -0.733 174.186 174.900 0.032 0.000 1.370 148 G CA -0.710 44.410 45.100 0.033 0.000 0.856 148 G HN 0.799 nan 8.290 nan 0.000 0.538 149 T N 0.220 114.805 114.554 0.052 0.000 2.881 149 T HA 0.691 5.047 4.350 0.011 0.000 0.291 149 T C -0.378 174.378 174.700 0.093 0.000 0.990 149 T CA 0.372 62.525 62.100 0.089 0.000 0.976 149 T CB 1.583 70.561 68.868 0.185 0.000 0.970 149 T HN 1.615 nan 8.240 nan 0.000 0.438 150 S N 3.147 118.859 115.700 0.020 0.000 2.545 150 S HA 0.441 4.918 4.470 0.011 0.000 0.259 150 S C -1.757 172.827 174.600 -0.026 0.000 1.092 150 S CA -0.600 57.636 58.200 0.059 0.000 1.054 150 S CB 0.290 63.504 63.200 0.022 0.000 1.146 150 S HN 0.591 nan 8.310 nan 0.000 0.447 151 Y N 4.761 125.097 120.300 0.060 0.000 2.341 151 Y HA 0.473 5.031 4.550 0.013 0.000 0.340 151 Y C -1.668 174.277 175.900 0.075 0.000 0.997 151 Y CA -1.535 56.612 58.100 0.078 0.000 1.149 151 Y CB 1.140 39.653 38.460 0.089 0.000 1.171 151 Y HN 0.497 nan 8.280 nan 0.000 0.494 152 P HA 0.117 nan 4.420 nan 0.000 0.277 152 P C -0.402 177.018 177.300 0.201 0.000 1.240 152 P CA -0.241 62.948 63.100 0.148 0.000 0.798 152 P CB 1.459 33.222 31.700 0.105 0.000 0.979 153 D N -0.456 120.039 120.400 0.157 0.000 2.305 153 D HA 0.018 4.665 4.640 0.011 0.000 0.206 153 D C 0.772 177.225 176.300 0.255 0.000 0.974 153 D CA 0.752 54.841 54.000 0.148 0.000 0.871 153 D CB 0.212 41.061 40.800 0.081 0.000 0.947 153 D HN 0.259 nan 8.370 nan 0.000 0.516 154 V N -0.645 119.417 119.914 0.246 0.000 2.850 154 V HA 0.446 4.573 4.120 0.011 0.000 0.315 154 V C 0.018 176.156 176.094 0.074 0.000 1.064 154 V CA -1.334 61.113 62.300 0.244 0.000 0.979 154 V CB 1.916 33.804 31.823 0.108 0.000 1.039 154 V HN -0.153 nan 8.190 nan 0.000 0.452 155 L N 2.592 123.726 121.223 -0.149 0.000 2.455 155 L HA 0.491 4.837 4.340 0.011 0.000 0.272 155 L C 0.064 176.670 176.870 -0.439 0.000 1.174 155 L CA 0.705 55.114 54.840 -0.718 0.000 0.869 155 L CB 0.183 41.775 42.059 -0.779 0.000 1.130 155 L HN 0.811 nan 8.230 nan 0.000 0.474 156 K N 3.155 123.276 120.400 -0.465 0.000 2.203 156 K HA 0.627 4.954 4.320 0.011 0.000 0.251 156 K C -1.160 175.189 176.600 -0.419 0.000 0.944 156 K CA -0.194 55.879 56.287 -0.356 0.000 0.829 156 K CB 1.670 34.032 32.500 -0.231 0.000 1.125 156 K HN 0.660 nan 8.250 nan 0.000 0.430 157 c N 1.860 120.120 118.600 -0.567 0.000 2.779 157 c HA 0.751 5.328 4.570 0.011 0.000 0.314 157 c C -1.450 172.324 174.090 -0.526 0.000 1.231 157 c CA -0.812 55.141 56.329 -0.626 0.000 1.652 157 c CB 1.311 43.233 42.510 -0.979 0.000 2.198 157 c HN 0.709 nan 8.230 nan 0.000 0.483 158 L N 2.354 123.463 121.223 -0.189 0.000 2.493 158 L HA 0.526 4.872 4.340 0.011 0.000 0.265 158 L C -1.038 175.920 176.870 0.146 0.000 0.954 158 L CA -0.231 54.648 54.840 0.065 0.000 0.844 158 L CB 1.267 43.366 42.059 0.067 0.000 1.302 158 L HN 0.634 nan 8.230 nan 0.000 0.405 159 K N 3.885 124.435 120.400 0.250 0.000 2.211 159 K HA 0.882 5.208 4.320 0.011 0.000 0.275 159 K C -0.941 175.775 176.600 0.193 0.000 1.024 159 K CA -0.417 55.978 56.287 0.180 0.000 0.887 159 K CB 1.688 34.293 32.500 0.175 0.000 1.084 159 K HN 0.737 nan 8.250 nan 0.000 0.463 160 A N 4.190 127.057 122.820 0.079 0.000 2.549 160 A HA 0.601 4.928 4.320 0.011 0.000 0.297 160 A C -2.802 174.703 177.584 -0.132 0.000 1.061 160 A CA -1.644 50.362 52.037 -0.053 0.000 0.690 160 A CB 1.361 20.308 19.000 -0.088 0.000 1.287 160 A HN 0.397 nan 8.150 nan 0.000 0.402 161 P HA 0.435 nan 4.420 nan 0.000 0.278 161 P C -0.510 176.708 177.300 -0.137 0.000 1.238 161 P CA -0.166 62.841 63.100 -0.156 0.000 0.794 161 P CB 0.554 32.160 31.700 -0.157 0.000 0.955 162 I N 2.349 122.858 120.570 -0.103 0.000 2.533 162 I HA 0.050 4.227 4.170 0.011 0.000 0.284 162 I C 0.892 176.982 176.117 -0.045 0.000 1.109 162 I CA -0.117 61.145 61.300 -0.064 0.000 1.412 162 I CB -0.120 37.762 38.000 -0.196 0.000 1.396 162 I HN 0.094 nan 8.210 nan 0.000 0.543 163 L N 5.517 126.748 121.223 0.014 0.000 2.439 163 L HA 0.258 4.605 4.340 0.011 0.000 0.261 163 L C 0.840 177.726 176.870 0.026 0.000 1.153 163 L CA -0.571 54.277 54.840 0.013 0.000 0.808 163 L CB 0.921 43.000 42.059 0.032 0.000 1.126 163 L HN 0.702 nan 8.230 nan 0.000 0.460 164 S N -0.809 114.899 115.700 0.014 0.000 2.573 164 S HA -0.084 4.392 4.470 0.011 0.000 0.277 164 S C 0.826 175.452 174.600 0.043 0.000 1.346 164 S CA -0.427 57.784 58.200 0.018 0.000 1.034 164 S CB 0.878 64.085 63.200 0.011 0.000 0.879 164 S HN 0.806 nan 8.310 nan 0.000 0.528 165 D N 1.957 122.383 120.400 0.044 0.000 2.182 165 D HA -0.139 4.508 4.640 0.011 0.000 0.201 165 D C 1.614 177.947 176.300 0.056 0.000 0.986 165 D CA 1.631 55.667 54.000 0.061 0.000 0.847 165 D CB -0.348 40.484 40.800 0.052 0.000 0.942 165 D HN 0.586 nan 8.370 nan 0.000 0.467 166 S N -0.061 115.662 115.700 0.039 0.000 2.348 166 S HA -0.177 4.300 4.470 0.011 0.000 0.221 166 S C 2.220 176.840 174.600 0.034 0.000 1.033 166 S CA 1.730 59.950 58.200 0.033 0.000 1.010 166 S CB -0.418 62.795 63.200 0.021 0.000 0.891 166 S HN 0.524 nan 8.310 nan 0.000 0.442 167 S N 0.561 116.280 115.700 0.031 0.000 2.402 167 S HA -0.125 4.351 4.470 0.011 0.000 0.229 167 S C 2.087 176.709 174.600 0.038 0.000 1.021 167 S CA 1.024 59.239 58.200 0.024 0.000 0.974 167 S CB -1.099 62.111 63.200 0.018 0.000 0.800 167 S HN 0.607 nan 8.310 nan 0.000 0.484 168 c N 2.056 120.696 118.600 0.067 0.000 2.466 168 c HA 0.160 4.737 4.570 0.011 0.000 0.278 168 c C 2.614 176.790 174.090 0.144 0.000 1.288 168 c CA 0.865 57.262 56.329 0.113 0.000 1.722 168 c CB -1.141 41.443 42.510 0.123 0.000 2.017 168 c HN 0.632 nan 8.230 nan 0.000 0.488 169 K N 0.976 121.442 120.400 0.110 0.000 2.296 169 K HA -0.047 4.280 4.320 0.011 0.000 0.200 169 K C 2.090 178.740 176.600 0.082 0.000 1.048 169 K CA 1.472 57.828 56.287 0.114 0.000 0.966 169 K CB -0.094 32.460 32.500 0.091 0.000 0.754 169 K HN 0.710 nan 8.250 nan 0.000 0.466 170 S N 0.325 116.053 115.700 0.046 0.000 2.470 170 S HA 0.052 4.529 4.470 0.011 0.000 0.225 170 S C 2.144 176.726 174.600 -0.030 0.000 1.006 170 S CA 0.491 58.699 58.200 0.014 0.000 0.934 170 S CB 0.156 63.359 63.200 0.005 0.000 0.778 170 S HN 0.235 nan 8.310 nan 0.000 0.517 171 A N 0.384 123.163 122.820 -0.068 0.000 1.970 171 A HA 0.282 4.609 4.320 0.011 0.000 0.216 171 A C 0.634 177.978 177.584 -0.399 0.000 1.170 171 A CA 0.451 52.320 52.037 -0.280 0.000 0.645 171 A CB -0.409 18.330 19.000 -0.435 0.000 0.816 171 A HN 0.647 nan 8.150 nan 0.000 0.447 172 Y N -0.064 120.267 120.300 0.052 0.000 2.470 172 Y HA 0.283 4.839 4.550 0.010 0.000 0.352 172 Y C -2.599 173.360 175.900 0.100 0.000 0.967 172 Y CA -2.681 55.481 58.100 0.104 0.000 1.121 172 Y CB 0.633 39.188 38.460 0.158 0.000 1.149 172 Y HN 0.126 nan 8.280 nan 0.000 0.641 173 P HA -0.002 nan 4.420 nan 0.000 0.261 173 P C 1.098 178.473 177.300 0.125 0.000 1.183 173 P CA 1.678 64.849 63.100 0.120 0.000 0.761 173 P CB 0.778 32.521 31.700 0.071 0.000 0.785 174 G N 3.194 112.057 108.800 0.104 0.000 2.184 174 G HA2 -0.325 3.642 3.960 0.011 0.000 0.264 174 G HA3 -0.325 3.642 3.960 0.011 0.000 0.264 174 G C 0.763 175.715 174.900 0.087 0.000 0.975 174 G CA 0.427 45.574 45.100 0.078 0.000 0.642 174 G HN 0.560 nan 8.290 nan 0.000 0.536 175 Q N -0.891 119.000 119.800 0.150 0.000 2.316 175 Q HA 0.361 4.708 4.340 0.011 0.000 0.235 175 Q C 0.835 176.958 176.000 0.206 0.000 0.863 175 Q CA -0.047 55.849 55.803 0.154 0.000 0.939 175 Q CB 0.912 29.807 28.738 0.261 0.000 1.108 175 Q HN 0.513 nan 8.270 nan 0.000 0.522 176 I N 2.264 122.954 120.570 0.200 0.000 2.365 176 I HA 0.149 4.326 4.170 0.011 0.000 0.291 176 I C 0.878 177.069 176.117 0.124 0.000 1.004 176 I CA 0.087 61.495 61.300 0.180 0.000 1.311 176 I CB 0.812 38.905 38.000 0.155 0.000 1.401 176 I HN 0.085 nan 8.210 nan 0.000 0.491 177 T N 1.139 115.764 114.554 0.118 0.000 2.893 177 T HA 0.238 4.595 4.350 0.011 0.000 0.279 177 T C 1.306 176.056 174.700 0.083 0.000 0.991 177 T CA -0.023 62.127 62.100 0.083 0.000 0.950 177 T CB 1.171 70.081 68.868 0.070 0.000 1.223 177 T HN 0.599 nan 8.240 nan 0.000 0.585 178 S N 0.421 116.157 115.700 0.059 0.000 2.440 178 S HA -0.125 4.352 4.470 0.011 0.000 0.238 178 S C 1.160 175.800 174.600 0.065 0.000 1.010 178 S CA 0.794 59.023 58.200 0.049 0.000 0.972 178 S CB -0.772 62.437 63.200 0.013 0.000 0.774 178 S HN 0.709 nan 8.310 nan 0.000 0.501 179 N N 0.926 119.677 118.700 0.086 0.000 2.276 179 N HA 0.366 5.113 4.740 0.011 0.000 0.212 179 N C -0.371 175.255 175.510 0.195 0.000 1.127 179 N CA 0.248 53.380 53.050 0.136 0.000 0.834 179 N CB 0.236 38.826 38.487 0.171 0.000 1.014 179 N HN 0.555 nan 8.380 nan 0.000 0.491 180 M N 0.161 119.861 119.600 0.166 0.000 2.644 180 M HA 0.488 4.975 4.480 0.011 0.000 0.304 180 M C -1.052 175.373 176.300 0.208 0.000 1.215 180 M CA -1.062 54.315 55.300 0.128 0.000 0.871 180 M CB 2.430 35.081 32.600 0.085 0.000 1.740 180 M HN -0.051 nan 8.290 nan 0.000 0.464 181 F N -1.196 118.797 119.950 0.071 0.000 2.643 181 F HA 0.838 5.370 4.527 0.008 0.000 0.314 181 F C -1.462 174.383 175.800 0.076 0.000 1.096 181 F CA -1.282 56.755 58.000 0.060 0.000 0.953 181 F CB 0.790 39.825 39.000 0.057 0.000 1.345 181 F HN 0.492 nan 8.300 nan 0.000 0.468 182 c N 2.055 120.823 118.600 0.281 0.000 2.370 182 c HA 0.917 5.494 4.570 0.011 0.000 0.354 182 c C 0.100 174.407 174.090 0.362 0.000 1.218 182 c CA -0.106 56.346 56.329 0.205 0.000 2.154 182 c CB 0.499 43.087 42.510 0.131 0.000 2.391 182 c HN 1.035 nan 8.230 nan 0.000 0.540 183 A N 2.171 125.169 122.820 0.298 0.000 2.530 183 A HA 0.630 4.956 4.320 0.011 0.000 0.279 183 A C -1.444 176.179 177.584 0.066 0.000 1.109 183 A CA -0.366 51.757 52.037 0.143 0.000 0.763 183 A CB 0.264 19.283 19.000 0.032 0.000 1.257 183 A HN 0.794 nan 8.150 nan 0.000 0.424 184 Y N 2.849 123.183 120.300 0.057 0.000 2.350 184 Y HA 0.309 4.860 4.550 0.002 0.000 0.340 184 Y C 1.299 177.215 175.900 0.025 0.000 1.006 184 Y CA -0.404 57.717 58.100 0.036 0.000 1.166 184 Y CB 1.150 39.629 38.460 0.031 0.000 1.168 184 Y HN 0.654 nan 8.280 nan 0.000 0.502 185 L N 1.738 123.039 121.223 0.130 0.000 2.265 185 L HA -0.162 4.184 4.340 0.011 0.000 0.215 185 L C 2.272 179.183 176.870 0.068 0.000 1.117 185 L CA 1.274 56.154 54.840 0.066 0.000 0.782 185 L CB -0.079 42.000 42.059 0.033 0.000 0.914 185 L HN 0.722 nan 8.230 nan 0.000 0.441 186 E N 1.221 121.481 120.200 0.100 0.000 2.482 186 E HA 0.009 4.366 4.350 0.011 0.000 0.196 186 E C 0.605 177.239 176.600 0.057 0.000 1.047 186 E CA 0.539 56.977 56.400 0.064 0.000 0.869 186 E CB 0.138 29.873 29.700 0.058 0.000 0.836 186 E HN 0.333 nan 8.360 nan 0.000 0.520 187 G N 2.066 110.921 108.800 0.092 0.000 3.396 187 G HA2 -0.266 3.701 3.960 0.011 0.000 0.682 187 G HA3 -0.266 3.701 3.960 0.011 0.000 0.682 187 G C -0.862 174.070 174.900 0.054 0.000 0.924 187 G CA 0.149 45.295 45.100 0.077 0.000 0.770 187 G HN 0.306 nan 8.290 nan 0.000 0.484 188 K N 0.646 121.079 120.400 0.055 0.000 7.036 188 K HA -0.051 4.276 4.320 0.011 0.000 0.759 188 K C -0.449 176.273 176.600 0.204 0.000 2.417 188 K CA 1.396 57.743 56.287 0.100 0.000 1.750 188 K CB -0.219 32.293 32.500 0.021 0.000 1.984 188 K HN 1.048 nan 8.250 nan 0.000 0.300 189 D N 0.130 120.617 120.400 0.145 0.000 2.692 189 D HA 0.337 4.984 4.640 0.011 0.000 0.290 189 D C -0.722 175.651 176.300 0.121 0.000 1.281 189 D CA 0.136 54.227 54.000 0.152 0.000 0.804 189 D CB 1.448 42.317 40.800 0.115 0.000 1.331 189 D HN 0.331 nan 8.370 nan 0.000 0.432 190 S N -0.492 115.295 115.700 0.145 0.000 2.661 190 S HA 0.744 5.220 4.470 0.011 0.000 0.265 190 S C 0.144 174.784 174.600 0.067 0.000 1.225 190 S CA -0.409 57.857 58.200 0.110 0.000 0.986 190 S CB 1.333 64.633 63.200 0.167 0.000 1.008 190 S HN 0.705 nan 8.310 nan 0.000 0.565 191 c N -0.775 117.864 118.600 0.065 0.000 3.314 191 c HA 0.499 5.076 4.570 0.011 0.000 0.344 191 c C -1.445 172.705 174.090 0.099 0.000 1.461 191 c CA -0.536 55.827 56.329 0.056 0.000 1.249 191 c CB 0.810 43.328 42.510 0.012 0.000 1.632 191 c HN 1.028 nan 8.230 nan 0.000 0.452 192 Q N 0.781 120.650 119.800 0.115 0.000 2.286 192 Q HA 0.418 4.765 4.340 0.011 0.000 0.290 192 Q C 1.017 177.185 176.000 0.280 0.000 1.049 192 Q CA 2.113 58.035 55.803 0.198 0.000 0.923 192 Q CB 0.281 29.148 28.738 0.215 0.000 1.183 192 Q HN 1.498 nan 8.270 nan 0.000 0.383 193 G N 2.409 111.407 108.800 0.330 0.000 2.254 193 G HA2 -0.240 3.727 3.960 0.011 0.000 0.225 193 G HA3 -0.240 3.727 3.960 0.011 0.000 0.225 193 G C 0.541 175.686 174.900 0.408 0.000 1.003 193 G CA 0.140 45.503 45.100 0.439 0.000 0.622 193 G HN 0.636 nan 8.290 nan 0.000 0.507 194 D N 1.133 121.696 120.400 0.272 0.000 2.333 194 D HA 0.189 4.836 4.640 0.011 0.000 0.208 194 D C 1.409 177.826 176.300 0.194 0.000 0.984 194 D CA 0.757 54.889 54.000 0.219 0.000 0.873 194 D CB 0.037 40.925 40.800 0.146 0.000 0.935 194 D HN 0.358 nan 8.370 nan 0.000 0.521 195 S N -0.462 115.356 115.700 0.198 0.000 2.599 195 S HA 0.217 4.694 4.470 0.011 0.000 0.303 195 S C 1.565 176.195 174.600 0.050 0.000 1.267 195 S CA 0.978 59.277 58.200 0.165 0.000 1.055 195 S CB 0.662 64.020 63.200 0.264 0.000 0.790 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.187 111.000 108.800 0.022 0.000 2.225 196 G HA2 -0.193 3.774 3.960 0.011 0.000 0.254 196 G HA3 -0.193 3.774 3.960 0.011 0.000 0.254 196 G C 0.418 175.357 174.900 0.066 0.000 0.988 196 G CA 0.056 45.150 45.100 -0.011 0.000 0.625 196 G HN 1.130 nan 8.290 nan 0.000 0.527 197 G N 0.423 109.289 108.800 0.110 0.000 2.588 197 G HA2 0.653 4.619 3.960 0.011 0.000 0.281 197 G HA3 0.653 4.619 3.960 0.011 0.000 0.281 197 G C -2.193 172.796 174.900 0.148 0.000 1.236 197 G CA -0.517 44.663 45.100 0.133 0.000 0.969 197 G HN 0.284 nan 8.290 nan 0.000 0.504 198 P HA 0.367 nan 4.420 nan 0.000 0.281 198 P C -0.766 176.604 177.300 0.116 0.000 1.249 198 P CA -0.489 62.705 63.100 0.157 0.000 0.810 198 P CB 1.711 33.576 31.700 0.275 0.000 1.008 199 V N 2.864 122.825 119.914 0.078 0.000 2.380 199 V HA 0.245 4.372 4.120 0.011 0.000 0.286 199 V C -0.016 176.088 176.094 0.015 0.000 1.015 199 V CA -0.634 61.676 62.300 0.017 0.000 0.834 199 V CB 1.852 33.655 31.823 -0.033 0.000 1.009 199 V HN 0.231 nan 8.190 nan 0.000 0.428 200 V N 3.970 123.884 119.914 -0.000 0.000 2.417 200 V HA 0.512 4.638 4.120 0.011 0.000 0.291 200 V C -0.235 175.839 176.094 -0.033 0.000 1.024 200 V CA -0.307 61.965 62.300 -0.047 0.000 0.861 200 V CB 1.744 33.520 31.823 -0.079 0.000 0.985 200 V HN 0.984 nan 8.190 nan 0.000 0.436 201 c N 2.566 121.134 118.600 -0.052 0.000 2.396 201 c HA 0.533 5.110 4.570 0.011 0.000 0.321 201 c C 0.919 174.979 174.090 -0.049 0.000 1.233 201 c CA -0.804 55.493 56.329 -0.053 0.000 1.440 201 c CB 0.704 43.162 42.510 -0.087 0.000 2.110 201 c HN 1.014 nan 8.230 nan 0.000 0.473 202 S N 1.290 116.970 115.700 -0.033 0.000 3.549 202 S HA -0.123 4.354 4.470 0.011 0.000 0.366 202 S C 1.223 175.806 174.600 -0.030 0.000 1.012 202 S CA 1.663 59.847 58.200 -0.028 0.000 1.141 202 S CB -1.507 61.673 63.200 -0.034 0.000 0.910 202 S HN 2.437 nan 8.310 nan 0.000 0.471 203 G N -1.157 107.625 108.800 -0.031 0.000 2.159 203 G HA2 -0.315 3.652 3.960 0.011 0.000 0.256 203 G HA3 -0.315 3.652 3.960 0.011 0.000 0.256 203 G C -0.066 174.787 174.900 -0.078 0.000 0.977 203 G CA 0.987 46.063 45.100 -0.039 0.000 0.652 203 G HN 0.685 nan 8.290 nan 0.000 0.531 210 Q N 2.234 122.052 119.800 0.029 0.000 2.391 210 Q HA 0.483 4.830 4.340 0.011 0.000 0.211 210 Q C 0.626 176.797 176.000 0.285 0.000 0.908 210 Q CA 0.820 56.673 55.803 0.082 0.000 0.920 210 Q CB 1.764 30.474 28.738 -0.047 0.000 1.056 210 Q HN 0.763 nan 8.270 nan 0.000 0.523 211 G N 0.133 109.105 108.800 0.286 0.000 2.725 211 G HA2 0.695 4.662 3.960 0.011 0.000 0.288 211 G HA3 0.695 4.662 3.960 0.011 0.000 0.288 211 G C -1.341 173.683 174.900 0.208 0.000 1.399 211 G CA -0.586 44.730 45.100 0.359 0.000 0.859 211 G HN 0.017 nan 8.290 nan 0.000 0.479 212 I N 0.375 121.062 120.570 0.194 0.000 2.533 212 I HA 0.257 4.433 4.170 0.011 0.000 0.290 212 I C -0.199 176.048 176.117 0.217 0.000 1.056 212 I CA -1.090 60.315 61.300 0.174 0.000 1.057 212 I CB 2.476 40.539 38.000 0.106 0.000 1.240 212 I HN 0.143 nan 8.210 nan 0.000 0.423 213 V N 4.804 124.861 119.914 0.240 0.000 2.458 213 V HA -0.015 4.112 4.120 0.011 0.000 0.287 213 V C 0.865 176.992 176.094 0.056 0.000 1.009 213 V CA 0.727 63.114 62.300 0.146 0.000 1.091 213 V CB 0.645 32.580 31.823 0.186 0.000 0.960 213 V HN 0.981 nan 8.190 nan 0.000 0.476 214 S N 5.333 120.963 115.700 -0.116 0.000 3.066 214 S HA 0.341 4.817 4.470 0.011 0.000 0.235 214 S C 0.079 174.784 174.600 0.175 0.000 0.995 214 S CA 0.059 58.334 58.200 0.126 0.000 0.835 214 S CB 0.528 63.784 63.200 0.093 0.000 0.814 214 S HN 0.877 nan 8.310 nan 0.000 0.594 215 W N -0.313 120.822 121.300 -0.274 0.000 2.895 215 W HA 0.619 5.291 4.660 0.020 0.000 0.377 215 W C -0.561 175.786 176.519 -0.287 0.000 1.191 215 W CA -0.517 56.673 57.345 -0.259 0.000 1.179 215 W CB 0.336 29.637 29.460 -0.265 0.000 1.469 215 W HN 0.576 nan 8.180 nan 0.000 0.577 216 G N 0.241 109.121 108.800 0.134 0.000 2.413 216 G HA2 0.409 4.376 3.960 0.011 0.000 0.292 216 G HA3 0.409 4.376 3.960 0.011 0.000 0.292 216 G C -1.875 173.175 174.900 0.251 0.000 1.467 216 G CA -0.211 44.881 45.100 -0.014 0.000 0.795 216 G HN 0.680 nan 8.290 nan 0.000 0.518 220 c N 0.325 118.962 118.600 0.062 0.000 3.370 220 c HA 0.813 5.390 4.570 0.011 0.000 0.190 220 c C -0.401 173.721 174.090 0.054 0.000 1.647 220 c CA -0.452 55.911 56.329 0.056 0.000 1.277 220 c CB -0.565 41.970 42.510 0.042 0.000 2.037 220 c HN 0.677 nan 8.230 nan 0.000 0.537 221 Q N 0.448 120.279 119.800 0.052 0.000 2.938 221 Q HA 0.133 4.480 4.340 0.011 0.000 0.230 221 Q C -0.867 175.152 176.000 0.031 0.000 1.008 221 Q CA -0.278 55.547 55.803 0.038 0.000 0.925 221 Q CB 0.522 29.283 28.738 0.038 0.000 2.116 221 Q HN 0.531 nan 8.270 nan 0.000 0.515 222 K N 2.005 122.418 120.400 0.020 0.000 2.484 222 K HA 0.080 4.407 4.320 0.011 0.000 0.280 222 K C -0.092 176.501 176.600 -0.013 0.000 1.013 222 K CA 0.584 56.879 56.287 0.013 0.000 1.029 222 K CB 0.175 32.679 32.500 0.008 0.000 0.902 222 K HN 0.652 nan 8.250 nan 0.000 0.481 223 N N 2.150 120.837 118.700 -0.021 0.000 2.753 223 N HA -0.156 4.591 4.740 0.011 0.000 0.251 223 N C -1.201 174.217 175.510 -0.153 0.000 1.097 223 N CA 0.990 53.997 53.050 -0.071 0.000 0.786 223 N CB -0.347 38.097 38.487 -0.072 0.000 1.137 223 N HN 0.563 nan 8.380 nan 0.000 0.566 224 K N 0.161 120.504 120.400 -0.096 0.000 2.842 224 K HA 0.332 4.659 4.320 0.011 0.000 0.176 224 K C -2.360 174.270 176.600 0.050 0.000 1.080 224 K CA -1.230 54.979 56.287 -0.129 0.000 0.954 224 K CB 1.750 34.237 32.500 -0.022 0.000 1.203 224 K HN 0.098 nan 8.250 nan 0.000 0.611 225 P HA 0.038 nan 4.420 nan 0.000 0.274 225 P C 0.523 177.874 177.300 0.086 0.000 1.260 225 P CA -0.197 62.966 63.100 0.105 0.000 0.793 225 P CB 0.624 32.380 31.700 0.092 0.000 1.048 226 G N -0.762 108.060 108.800 0.037 0.000 2.467 226 G HA2 0.448 4.415 3.960 0.011 0.000 0.257 226 G HA3 0.448 4.415 3.960 0.011 0.000 0.257 226 G C -0.804 173.801 174.900 -0.492 0.000 1.227 226 G CA -0.357 44.605 45.100 -0.230 0.000 0.835 226 G HN 0.324 nan 8.290 nan 0.000 0.556 227 V N 2.014 121.303 119.914 -1.041 0.000 2.459 227 V HA 0.438 4.565 4.120 0.011 0.000 0.295 227 V C -1.047 174.323 176.094 -1.206 0.000 1.029 227 V CA -0.680 60.937 62.300 -1.137 0.000 0.874 227 V CB 0.953 31.649 31.823 -1.878 0.000 0.985 227 V HN 0.640 nan 8.190 nan 0.000 0.438 228 Y N 0.962 120.848 120.300 -0.689 0.000 2.409 228 Y HA 0.474 5.030 4.550 0.010 0.000 0.343 228 Y C 0.868 176.467 175.900 -0.503 0.000 0.973 228 Y CA -0.848 56.843 58.100 -0.682 0.000 1.064 228 Y CB 1.883 39.646 38.460 -1.161 0.000 1.207 228 Y HN 0.571 nan 8.280 nan 0.000 0.452 229 T N 2.869 117.377 114.554 -0.076 0.000 2.902 229 T HA 0.025 4.382 4.350 0.011 0.000 0.301 229 T C 0.143 174.970 174.700 0.212 0.000 1.012 229 T CA -0.380 61.764 62.100 0.073 0.000 1.151 229 T CB 0.195 69.098 68.868 0.058 0.000 0.946 229 T HN 0.418 nan 8.240 nan 0.000 0.542 230 K N 3.829 124.444 120.400 0.358 0.000 2.142 230 K HA 0.228 4.555 4.320 0.011 0.000 0.250 230 K C 1.073 177.930 176.600 0.428 0.000 1.148 230 K CA -0.327 56.251 56.287 0.485 0.000 1.040 230 K CB -0.235 32.499 32.500 0.390 0.000 1.569 230 K HN 0.407 nan 8.250 nan 0.000 0.361 231 V N 2.495 122.651 119.914 0.403 0.000 2.453 231 V HA -0.375 3.751 4.120 0.011 0.000 0.252 231 V C 2.298 178.566 176.094 0.290 0.000 1.068 231 V CA 1.968 64.501 62.300 0.388 0.000 1.070 231 V CB -1.101 30.874 31.823 0.253 0.000 0.664 231 V HN 0.971 nan 8.190 nan 0.000 0.461 232 c N 0.158 118.857 118.600 0.166 0.000 2.422 232 c HA -0.068 4.509 4.570 0.011 0.000 0.286 232 c C 2.209 176.310 174.090 0.018 0.000 1.412 232 c CA 0.643 57.017 56.329 0.074 0.000 1.786 232 c CB -1.740 40.784 42.510 0.023 0.000 1.835 232 c HN 0.570 nan 8.230 nan 0.000 0.533 233 N N -0.050 118.610 118.700 -0.066 0.000 2.463 233 N HA 0.067 4.813 4.740 0.011 0.000 0.181 233 N C 0.749 175.979 175.510 -0.467 0.000 1.078 233 N CA 0.902 53.758 53.050 -0.323 0.000 0.902 233 N CB -0.343 37.811 38.487 -0.555 0.000 0.970 233 N HN 0.753 nan 8.380 nan 0.000 0.451 234 Y N -1.089 119.294 120.300 0.139 0.000 2.467 234 Y HA 0.266 4.822 4.550 0.010 0.000 0.250 234 Y C 1.789 177.850 175.900 0.269 0.000 1.155 234 Y CA -0.301 57.950 58.100 0.252 0.000 1.249 234 Y CB 0.117 38.764 38.460 0.311 0.000 1.146 234 Y HN -0.199 nan 8.280 nan 0.000 0.524 235 V N -0.644 119.410 119.914 0.234 0.000 2.287 235 V HA -0.321 3.806 4.120 0.011 0.000 0.248 235 V C 2.120 178.285 176.094 0.117 0.000 1.053 235 V CA 2.519 64.909 62.300 0.149 0.000 1.027 235 V CB -0.696 31.174 31.823 0.079 0.000 0.646 235 V HN 0.377 nan 8.190 nan 0.000 0.447 236 S N -1.549 114.227 115.700 0.127 0.000 2.368 236 S HA -0.246 4.231 4.470 0.011 0.000 0.225 236 S C 1.495 176.174 174.600 0.131 0.000 1.030 236 S CA 1.777 60.035 58.200 0.096 0.000 0.999 236 S CB -0.460 62.795 63.200 0.091 0.000 0.844 236 S HN 0.802 nan 8.310 nan 0.000 0.459 237 W N 2.337 123.679 121.300 0.069 0.000 2.381 237 W HA 0.024 4.691 4.660 0.011 0.000 0.301 237 W C 1.611 178.141 176.519 0.019 0.000 1.205 237 W CA 0.757 58.148 57.345 0.077 0.000 1.285 237 W CB -0.440 29.146 29.460 0.210 0.000 1.133 237 W HN 0.170 nan 8.180 nan 0.000 0.521 238 I N 0.984 121.494 120.570 -0.099 0.000 2.142 238 I HA -0.354 3.823 4.170 0.011 0.000 0.240 238 I C 2.485 178.351 176.117 -0.419 0.000 1.078 238 I CA 1.780 62.833 61.300 -0.412 0.000 1.343 238 I CB -0.723 37.205 38.000 -0.120 0.000 1.046 238 I HN -0.083 nan 8.210 nan 0.000 0.405 239 K N 0.245 120.511 120.400 -0.224 0.000 2.063 239 K HA -0.287 4.040 4.320 0.011 0.000 0.208 239 K C 2.147 178.597 176.600 -0.249 0.000 1.048 239 K CA 1.759 57.917 56.287 -0.216 0.000 0.928 239 K CB -0.286 32.149 32.500 -0.108 0.000 0.713 239 K HN 0.195 nan 8.250 nan 0.000 0.442 240 Q N 1.017 120.689 119.800 -0.213 0.000 2.061 240 Q HA -0.141 4.206 4.340 0.011 0.000 0.204 240 Q C 1.832 177.664 176.000 -0.281 0.000 0.984 240 Q CA 2.397 58.088 55.803 -0.187 0.000 0.846 240 Q CB -0.569 28.105 28.738 -0.107 0.000 0.902 240 Q HN 0.225 nan 8.270 nan 0.000 0.421 241 T N 0.434 114.705 114.554 -0.473 0.000 2.674 241 T HA -0.122 4.235 4.350 0.011 0.000 0.265 241 T C 1.677 176.034 174.700 -0.572 0.000 1.039 241 T CA 1.525 63.291 62.100 -0.556 0.000 1.150 241 T CB -0.286 68.054 68.868 -0.880 0.000 0.864 241 T HN 0.200 nan 8.240 nan 0.000 0.427 242 I N 1.475 121.574 120.570 -0.785 0.000 2.394 242 I HA -0.014 4.163 4.170 0.011 0.000 0.251 242 I C 2.555 178.425 176.117 -0.412 0.000 1.136 242 I CA 0.517 61.218 61.300 -0.998 0.000 1.425 242 I CB -0.579 36.768 38.000 -1.088 0.000 1.079 242 I HN 0.179 nan 8.210 nan 0.000 0.425 243 A N -1.047 121.599 122.820 -0.290 0.000 2.067 243 A HA -0.066 4.261 4.320 0.011 0.000 0.219 243 A C 2.200 179.739 177.584 -0.076 0.000 1.158 243 A CA 1.740 53.693 52.037 -0.140 0.000 0.661 243 A CB -0.368 18.561 19.000 -0.119 0.000 0.801 243 A HN 0.383 nan 8.150 nan 0.000 0.452 244 S N -0.467 115.180 115.700 -0.089 0.000 2.629 244 S HA 0.229 4.706 4.470 0.011 0.000 0.236 244 S C 0.279 174.894 174.600 0.025 0.000 1.010 244 S CA -0.623 57.560 58.200 -0.029 0.000 0.981 244 S CB 0.089 63.265 63.200 -0.040 0.000 0.919 244 S HN 0.575 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.746 118.700 0.077 0.000 1.763 245 N HA 0.000 4.747 4.740 0.011 0.000 0.220 245 N CA 0.000 53.175 53.050 0.208 0.000 0.885 245 N CB 0.000 38.663 38.487 0.294 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667