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 3hf4_1_F DATA FIRST_RESID 1 DATA SEQUENCE VHLTDAEKAA VNGLWGKVNP DDVGGEALGR LLVVYPWTQR YFDSFGDLSS DATA SEQUENCE ASAIMGNPKV KAHGKKVINA FNDGLKHLDN LKGTFAHLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNMI VIVLGHHLGK EFTPCAQAAF QKVVAGVASA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.917 176.094 -0.296 0.000 1.182 1 V CA 0.000 62.109 62.300 -0.318 0.000 1.235 1 V CB 0.000 31.721 31.823 -0.170 0.000 1.184 2 H N 4.502 123.548 119.070 -0.041 0.000 2.343 2 H HA 0.589 5.147 4.556 0.002 0.000 0.307 2 H C 0.357 175.656 175.328 -0.048 0.000 1.045 2 H CA 0.561 56.586 56.048 -0.038 0.000 1.281 2 H CB -0.274 29.470 29.762 -0.031 0.000 1.425 2 H HN 0.685 nan 8.280 nan 0.000 0.540 3 L N 2.008 123.313 121.223 0.138 0.000 3.010 3 L HA -0.193 4.148 4.340 0.002 0.000 0.571 3 L C 0.194 177.068 176.870 0.007 0.000 1.001 3 L CA 0.737 55.593 54.840 0.027 0.000 1.301 3 L CB -1.397 40.641 42.059 -0.035 0.000 1.494 3 L HN 0.789 nan 8.230 nan 0.000 0.722 4 T N -1.632 112.919 114.554 -0.005 0.000 2.824 4 T HA 0.468 4.819 4.350 0.002 0.000 0.277 4 T C 0.884 175.570 174.700 -0.023 0.000 0.975 4 T CA -0.166 61.927 62.100 -0.013 0.000 0.966 4 T CB 0.934 69.792 68.868 -0.016 0.000 1.054 4 T HN 0.466 nan 8.240 nan 0.000 0.533 5 D N 0.611 120.999 120.400 -0.020 0.000 2.144 5 D HA 0.041 4.682 4.640 0.002 0.000 0.199 5 D C 2.260 178.548 176.300 -0.020 0.000 0.984 5 D CA 1.505 55.492 54.000 -0.021 0.000 0.834 5 D CB -0.503 40.288 40.800 -0.016 0.000 0.955 5 D HN 0.688 nan 8.370 nan 0.000 0.465 6 A N 0.389 123.199 122.820 -0.017 0.000 1.969 6 A HA -0.154 4.168 4.320 0.002 0.000 0.218 6 A C 2.018 179.590 177.584 -0.020 0.000 1.169 6 A CA 1.190 53.219 52.037 -0.014 0.000 0.635 6 A CB -0.432 18.562 19.000 -0.011 0.000 0.810 6 A HN 0.156 nan 8.150 nan 0.000 0.445 7 E N -0.432 119.750 120.200 -0.031 0.000 2.208 7 E HA -0.104 4.247 4.350 0.002 0.000 0.193 7 E C 1.791 178.347 176.600 -0.074 0.000 0.988 7 E CA 0.669 57.040 56.400 -0.047 0.000 0.828 7 E CB 0.088 29.762 29.700 -0.043 0.000 0.763 7 E HN 0.409 nan 8.360 nan 0.000 0.478 8 K N -0.146 120.216 120.400 -0.063 0.000 2.044 8 K HA -0.006 4.315 4.320 0.002 0.000 0.204 8 K C 2.060 178.628 176.600 -0.053 0.000 1.049 8 K CA 0.948 57.189 56.287 -0.076 0.000 0.945 8 K CB -0.106 32.358 32.500 -0.060 0.000 0.724 8 K HN 0.043 nan 8.250 nan 0.000 0.440 9 A N 1.374 124.180 122.820 -0.023 0.000 2.067 9 A HA -0.020 4.301 4.320 0.002 0.000 0.219 9 A C 2.259 179.860 177.584 0.028 0.000 1.158 9 A CA 1.649 53.688 52.037 0.005 0.000 0.661 9 A CB -0.352 18.653 19.000 0.009 0.000 0.801 9 A HN 0.304 nan 8.150 nan 0.000 0.452 10 A N -0.712 122.118 122.820 0.016 0.000 1.930 10 A HA 0.130 4.451 4.320 0.002 0.000 0.215 10 A C 2.157 179.800 177.584 0.099 0.000 1.176 10 A CA 1.505 53.576 52.037 0.057 0.000 0.632 10 A CB -0.567 18.453 19.000 0.033 0.000 0.819 10 A HN 0.302 nan 8.150 nan 0.000 0.445 11 V N 1.938 121.825 119.914 -0.044 0.000 2.302 11 V HA -0.204 3.917 4.120 0.002 0.000 0.243 11 V C 2.349 178.487 176.094 0.074 0.000 1.036 11 V CA 2.106 64.288 62.300 -0.198 0.000 1.020 11 V CB -1.078 30.433 31.823 -0.520 0.000 0.657 11 V HN 0.884 nan 8.190 nan 0.000 0.453 12 N N 1.314 120.045 118.700 0.051 0.000 2.396 12 N HA -0.027 4.714 4.740 0.002 0.000 0.180 12 N C 1.671 177.309 175.510 0.214 0.000 1.028 12 N CA 1.554 54.687 53.050 0.140 0.000 0.893 12 N CB -0.769 37.753 38.487 0.059 0.000 0.967 12 N HN 0.342 nan 8.380 nan 0.000 0.440 13 G N 0.890 109.800 108.800 0.182 0.000 2.395 13 G HA2 -0.035 3.926 3.960 0.002 0.000 0.214 13 G HA3 -0.035 3.926 3.960 0.002 0.000 0.214 13 G C 1.492 176.525 174.900 0.222 0.000 1.177 13 G CA 0.479 45.681 45.100 0.170 0.000 0.794 13 G HN 0.289 nan 8.290 nan 0.000 0.532 14 L N -0.919 120.487 121.223 0.306 0.000 2.156 14 L HA 0.052 4.394 4.340 0.002 0.000 0.208 14 L C 2.590 179.692 176.870 0.386 0.000 1.095 14 L CA 0.448 55.489 54.840 0.334 0.000 0.770 14 L CB -0.339 41.969 42.059 0.415 0.000 0.914 14 L HN 0.394 nan 8.230 nan 0.000 0.439 15 W N 1.305 122.781 121.300 0.292 0.000 2.363 15 W HA -0.155 4.506 4.660 0.002 0.000 0.296 15 W C 1.984 178.593 176.519 0.150 0.000 1.212 15 W CA 1.387 58.884 57.345 0.254 0.000 1.260 15 W CB -0.063 29.579 29.460 0.304 0.000 1.131 15 W HN 0.231 nan 8.180 nan 0.000 0.530 16 G N 0.895 109.836 108.800 0.235 0.000 2.448 16 G HA2 -0.293 3.669 3.960 0.002 0.000 0.219 16 G HA3 -0.293 3.669 3.960 0.002 0.000 0.219 16 G C 1.264 176.176 174.900 0.019 0.000 1.127 16 G CA 1.013 46.169 45.100 0.094 0.000 0.766 16 G HN 0.422 nan 8.290 nan 0.000 0.552 17 K N -0.033 120.390 120.400 0.038 0.000 2.576 17 K HA 0.415 4.736 4.320 0.002 0.000 0.209 17 K C -0.100 176.485 176.600 -0.025 0.000 1.049 17 K CA -0.342 55.950 56.287 0.010 0.000 1.140 17 K CB 0.489 33.012 32.500 0.038 0.000 0.871 17 K HN 0.238 nan 8.250 nan 0.000 0.479 18 V N -2.415 117.439 119.914 -0.101 0.000 3.074 18 V HA 0.464 4.586 4.120 0.002 0.000 0.314 18 V C -1.068 174.883 176.094 -0.240 0.000 1.117 18 V CA -1.197 61.013 62.300 -0.149 0.000 1.014 18 V CB 1.854 33.562 31.823 -0.192 0.000 1.057 18 V HN 0.174 nan 8.190 nan 0.000 0.438 19 N N 2.546 121.140 118.700 -0.176 0.000 2.462 19 N HA 0.435 5.177 4.740 0.002 0.000 0.242 19 N C -1.966 173.394 175.510 -0.251 0.000 1.010 19 N CA -1.844 51.099 53.050 -0.178 0.000 0.939 19 N CB 1.753 40.190 38.487 -0.083 0.000 1.127 19 N HN 0.479 nan 8.380 nan 0.000 0.509 20 P HA -0.096 nan 4.420 nan 0.000 0.216 20 P C 0.484 177.705 177.300 -0.132 0.000 1.150 20 P CA 1.066 63.958 63.100 -0.348 0.000 0.837 20 P CB 0.482 32.041 31.700 -0.236 0.000 0.786 21 D N -0.539 119.810 120.400 -0.084 0.000 2.097 21 D HA -0.149 4.493 4.640 0.002 0.000 0.195 21 D C 1.489 177.767 176.300 -0.037 0.000 0.989 21 D CA 1.202 55.179 54.000 -0.038 0.000 0.827 21 D CB -0.823 39.960 40.800 -0.028 0.000 0.966 21 D HN 0.175 nan 8.370 nan 0.000 0.456 22 D N 0.052 120.429 120.400 -0.038 0.000 2.183 22 D HA -0.068 4.574 4.640 0.002 0.000 0.203 22 D C 2.286 178.575 176.300 -0.018 0.000 0.969 22 D CA 0.259 54.264 54.000 0.008 0.000 0.842 22 D CB -0.127 40.714 40.800 0.067 0.000 0.957 22 D HN 0.072 nan 8.370 nan 0.000 0.484 23 V N 0.870 120.707 119.914 -0.128 0.000 2.358 23 V HA -0.120 4.002 4.120 0.002 0.000 0.246 23 V C 2.524 178.534 176.094 -0.141 0.000 1.047 23 V CA 1.977 64.130 62.300 -0.245 0.000 1.035 23 V CB -0.938 30.695 31.823 -0.316 0.000 0.658 23 V HN 0.233 nan 8.190 nan 0.000 0.452 24 G N 0.054 108.808 108.800 -0.077 0.000 2.402 24 G HA2 -0.121 3.840 3.960 0.002 0.000 0.216 24 G HA3 -0.121 3.840 3.960 0.002 0.000 0.216 24 G C 1.634 176.518 174.900 -0.026 0.000 1.162 24 G CA 0.911 45.989 45.100 -0.037 0.000 0.777 24 G HN 0.568 nan 8.290 nan 0.000 0.539 25 G N 0.595 109.383 108.800 -0.020 0.000 2.421 25 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 25 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 25 G C 1.632 176.523 174.900 -0.015 0.000 1.171 25 G CA 1.104 46.199 45.100 -0.009 0.000 0.775 25 G HN 0.514 nan 8.290 nan 0.000 0.543 26 E N 0.455 120.645 120.200 -0.016 0.000 2.106 26 E HA 0.012 4.364 4.350 0.002 0.000 0.192 26 E C 2.935 179.508 176.600 -0.046 0.000 0.984 26 E CA 0.639 57.029 56.400 -0.016 0.000 0.806 26 E CB -0.158 29.561 29.700 0.031 0.000 0.750 26 E HN 0.400 nan 8.360 nan 0.000 0.458 27 A N 1.430 124.211 122.820 -0.065 0.000 1.877 27 A HA -0.177 4.144 4.320 0.002 0.000 0.216 27 A C 2.170 179.733 177.584 -0.034 0.000 1.186 27 A CA 0.986 52.983 52.037 -0.066 0.000 0.620 27 A CB -0.656 18.291 19.000 -0.088 0.000 0.822 27 A HN 0.230 nan 8.150 nan 0.000 0.443 28 L N -0.764 120.445 121.223 -0.023 0.000 2.017 28 L HA -0.119 4.222 4.340 0.002 0.000 0.208 28 L C 2.679 179.519 176.870 -0.049 0.000 1.073 28 L CA 1.455 56.281 54.840 -0.023 0.000 0.745 28 L CB -0.782 41.273 42.059 -0.006 0.000 0.894 28 L HN 0.481 nan 8.230 nan 0.000 0.432 29 G N -0.499 108.276 108.800 -0.042 0.000 2.491 29 G HA2 -0.296 3.666 3.960 0.002 0.000 0.218 29 G HA3 -0.296 3.666 3.960 0.002 0.000 0.218 29 G C 1.638 176.506 174.900 -0.054 0.000 1.180 29 G CA 0.690 45.763 45.100 -0.044 0.000 0.774 29 G HN 0.317 nan 8.290 nan 0.000 0.562 30 R N -0.546 119.919 120.500 -0.058 0.000 2.096 30 R HA -0.007 4.334 4.340 0.002 0.000 0.235 30 R C 2.548 178.809 176.300 -0.065 0.000 1.127 30 R CA 1.135 57.188 56.100 -0.077 0.000 0.968 30 R CB -0.533 29.714 30.300 -0.088 0.000 0.861 30 R HN 0.386 nan 8.270 nan 0.000 0.440 31 L N 1.140 122.356 121.223 -0.011 0.000 2.042 31 L HA -0.172 4.169 4.340 0.002 0.000 0.210 31 L C 1.922 178.785 176.870 -0.012 0.000 1.076 31 L CA 1.684 56.557 54.840 0.056 0.000 0.749 31 L CB -0.204 41.892 42.059 0.061 0.000 0.893 31 L HN 0.123 nan 8.230 nan 0.000 0.432 32 L N -1.985 119.211 121.223 -0.045 0.000 2.217 32 L HA -0.118 4.223 4.340 0.002 0.000 0.211 32 L C 2.191 179.010 176.870 -0.085 0.000 1.107 32 L CA 0.411 55.218 54.840 -0.056 0.000 0.783 32 L CB -0.473 41.557 42.059 -0.047 0.000 0.919 32 L HN 0.124 nan 8.230 nan 0.000 0.442 33 V N -1.225 118.628 119.914 -0.102 0.000 2.300 33 V HA -0.143 3.978 4.120 0.002 0.000 0.241 33 V C 2.273 178.249 176.094 -0.197 0.000 1.034 33 V CA 1.209 63.437 62.300 -0.120 0.000 1.021 33 V CB -0.070 31.689 31.823 -0.107 0.000 0.662 33 V HN 0.142 nan 8.190 nan 0.000 0.458 34 V N -1.442 118.294 119.914 -0.297 0.000 2.548 34 V HA -0.114 4.008 4.120 0.002 0.000 0.249 34 V C 0.747 176.368 176.094 -0.789 0.000 1.055 34 V CA 1.302 63.274 62.300 -0.546 0.000 1.065 34 V CB -0.646 30.751 31.823 -0.710 0.000 0.681 34 V HN 0.606 nan 8.190 nan 0.000 0.462 35 Y N -0.570 119.501 120.300 -0.380 0.000 2.837 35 Y HA 0.405 4.957 4.550 0.004 0.000 0.356 35 Y C -1.956 173.404 175.900 -0.900 0.000 1.035 35 Y CA -2.834 54.734 58.100 -0.887 0.000 1.165 35 Y CB 0.532 38.357 38.460 -1.059 0.000 1.147 35 Y HN 0.170 nan 8.280 nan 0.000 0.628 36 P HA -0.154 nan 4.420 nan 0.000 0.222 36 P C 1.185 178.472 177.300 -0.023 0.000 1.147 36 P CA 1.353 64.383 63.100 -0.116 0.000 0.790 36 P CB -0.054 31.656 31.700 0.017 0.000 0.780 37 W N 0.133 121.504 121.300 0.119 0.000 2.525 37 W HA -0.055 4.606 4.660 0.002 0.000 0.259 37 W C 1.424 178.022 176.519 0.131 0.000 1.253 37 W CA 1.427 58.824 57.345 0.087 0.000 1.262 37 W CB -2.408 27.099 29.460 0.078 0.000 1.122 37 W HN -0.082 nan 8.180 nan 0.000 0.607 38 T N -1.738 112.758 114.554 -0.097 0.000 3.035 38 T HA -0.145 4.207 4.350 0.002 0.000 0.268 38 T C 1.529 176.410 174.700 0.302 0.000 1.109 38 T CA 1.384 63.620 62.100 0.226 0.000 1.119 38 T CB -0.549 68.357 68.868 0.064 0.000 0.900 38 T HN 0.435 nan 8.240 nan 0.000 0.503 39 Q N 0.538 120.431 119.800 0.156 0.000 2.234 39 Q HA -0.062 4.279 4.340 0.002 0.000 0.206 39 Q C 2.480 178.539 176.000 0.097 0.000 0.980 39 Q CA 1.132 57.026 55.803 0.152 0.000 0.869 39 Q CB -0.244 28.539 28.738 0.075 0.000 0.912 39 Q HN 0.544 nan 8.270 nan 0.000 0.436 40 R N -0.194 120.308 120.500 0.003 0.000 2.115 40 R HA -0.141 4.200 4.340 0.002 0.000 0.230 40 R C 1.395 177.544 176.300 -0.252 0.000 1.111 40 R CA 1.137 57.150 56.100 -0.145 0.000 0.976 40 R CB -0.009 30.144 30.300 -0.245 0.000 0.870 40 R HN 0.333 nan 8.270 nan 0.000 0.445 41 Y N -1.068 119.117 120.300 -0.192 0.000 2.497 41 Y HA -0.088 4.463 4.550 0.002 0.000 0.292 41 Y C 0.310 175.763 175.900 -0.745 0.000 1.137 41 Y CA 0.530 58.351 58.100 -0.465 0.000 1.285 41 Y CB 0.226 38.311 38.460 -0.626 0.000 0.991 41 Y HN -0.045 nan 8.280 nan 0.000 0.556 42 F N 0.574 120.414 119.950 -0.183 0.000 2.438 42 F HA 0.191 4.720 4.527 0.003 0.000 0.315 42 F C 0.631 176.243 175.800 -0.314 0.000 1.258 42 F CA -1.244 56.435 58.000 -0.534 0.000 1.180 42 F CB 0.029 38.427 39.000 -1.004 0.000 1.412 42 F HN 0.051 nan 8.300 nan 0.000 0.544 43 D N -1.378 118.987 120.400 -0.057 0.000 2.183 43 D HA -0.169 4.473 4.640 0.002 0.000 0.203 43 D C 2.125 178.488 176.300 0.105 0.000 0.969 43 D CA 1.022 55.035 54.000 0.022 0.000 0.842 43 D CB -0.451 40.348 40.800 -0.002 0.000 0.957 43 D HN 0.239 nan 8.370 nan 0.000 0.484 44 S N -1.282 114.503 115.700 0.142 0.000 2.493 44 S HA -0.083 4.389 4.470 0.002 0.000 0.243 44 S C 0.831 175.703 174.600 0.452 0.000 0.991 44 S CA 0.315 58.678 58.200 0.272 0.000 0.957 44 S CB -0.519 62.865 63.200 0.306 0.000 0.756 44 S HN 0.184 nan 8.310 nan 0.000 0.521 45 F N 1.540 121.534 119.950 0.073 0.000 2.765 45 F HA 0.383 4.911 4.527 0.002 0.000 0.302 45 F C 1.731 177.550 175.800 0.032 0.000 1.111 45 F CA -0.282 57.746 58.000 0.048 0.000 1.359 45 F CB -0.708 38.318 39.000 0.042 0.000 1.097 45 F HN 0.294 nan 8.300 nan 0.000 0.577 46 G N 0.805 109.731 108.800 0.209 0.000 2.593 46 G HA2 -0.245 3.716 3.960 0.002 0.000 0.237 46 G HA3 -0.245 3.716 3.960 0.002 0.000 0.237 46 G C -0.376 174.590 174.900 0.111 0.000 1.312 46 G CA -0.302 44.870 45.100 0.120 0.000 0.896 46 G HN 0.387 nan 8.290 nan 0.000 0.574 47 D N 0.334 120.779 120.400 0.074 0.000 2.425 47 D HA 0.258 4.900 4.640 0.002 0.000 0.247 47 D C 0.694 177.034 176.300 0.066 0.000 1.147 47 D CA 0.015 54.051 54.000 0.060 0.000 0.879 47 D CB 0.900 41.723 40.800 0.039 0.000 1.179 47 D HN 0.517 nan 8.370 nan 0.000 0.456 48 L N 3.102 124.362 121.223 0.062 0.000 3.096 48 L HA 0.029 4.370 4.340 0.002 0.000 0.272 48 L C 1.877 178.767 176.870 0.034 0.000 1.311 48 L CA -0.426 54.447 54.840 0.055 0.000 0.943 48 L CB 0.426 42.527 42.059 0.070 0.000 1.348 48 L HN 0.474 nan 8.230 nan 0.000 0.562 49 S N -1.311 114.405 115.700 0.027 0.000 2.383 49 S HA -0.019 4.453 4.470 0.002 0.000 0.227 49 S C 0.931 175.537 174.600 0.011 0.000 1.026 49 S CA 0.643 58.855 58.200 0.019 0.000 0.981 49 S CB -0.022 63.188 63.200 0.017 0.000 0.818 49 S HN 0.503 nan 8.310 nan 0.000 0.472 50 S N -1.053 114.651 115.700 0.007 0.000 2.638 50 S HA 0.825 5.296 4.470 0.002 0.000 0.274 50 S C 0.791 175.386 174.600 -0.007 0.000 1.157 50 S CA -0.458 57.742 58.200 -0.001 0.000 0.826 50 S CB 1.102 64.301 63.200 -0.002 0.000 1.139 50 S HN 0.461 nan 8.310 nan 0.000 0.474 51 A N 1.667 124.478 122.820 -0.016 0.000 1.917 51 A HA -0.022 4.300 4.320 0.002 0.000 0.219 51 A C 2.153 179.727 177.584 -0.017 0.000 1.182 51 A CA 2.386 54.409 52.037 -0.023 0.000 0.633 51 A CB -1.654 17.328 19.000 -0.029 0.000 0.819 51 A HN 0.981 nan 8.150 nan 0.000 0.448 52 S N 0.078 115.770 115.700 -0.012 0.000 2.368 52 S HA -0.016 4.456 4.470 0.002 0.000 0.225 52 S C 2.266 176.862 174.600 -0.007 0.000 1.030 52 S CA 1.212 59.406 58.200 -0.009 0.000 0.999 52 S CB -0.500 62.695 63.200 -0.007 0.000 0.844 52 S HN 0.820 nan 8.310 nan 0.000 0.459 53 A N 2.267 125.085 122.820 -0.003 0.000 1.872 53 A HA 0.052 4.374 4.320 0.002 0.000 0.214 53 A C 2.160 179.747 177.584 0.004 0.000 1.187 53 A CA 1.312 53.350 52.037 0.003 0.000 0.614 53 A CB -0.779 18.226 19.000 0.009 0.000 0.826 53 A HN 0.640 nan 8.150 nan 0.000 0.442 54 I N -3.946 116.627 120.570 0.004 0.000 3.001 54 I HA -0.062 4.109 4.170 0.002 0.000 0.268 54 I C 1.758 177.872 176.117 -0.004 0.000 1.267 54 I CA 0.979 62.283 61.300 0.008 0.000 1.472 54 I CB -0.192 37.812 38.000 0.006 0.000 1.089 54 I HN 0.130 nan 8.210 nan 0.000 0.468 55 M N 1.336 120.930 119.600 -0.010 0.000 2.447 55 M HA 0.193 4.675 4.480 0.002 0.000 0.266 55 M C 2.212 178.503 176.300 -0.014 0.000 1.120 55 M CA 1.250 56.541 55.300 -0.014 0.000 1.166 55 M CB -0.831 31.760 32.600 -0.015 0.000 1.349 55 M HN 0.426 nan 8.290 nan 0.000 0.463 56 G N 0.671 109.463 108.800 -0.013 0.000 2.650 56 G HA2 -0.122 3.840 3.960 0.002 0.000 0.214 56 G HA3 -0.122 3.840 3.960 0.002 0.000 0.214 56 G C 0.727 175.614 174.900 -0.021 0.000 1.136 56 G CA -0.086 45.005 45.100 -0.015 0.000 0.789 56 G HN 0.350 nan 8.290 nan 0.000 0.536 57 N N 1.590 120.278 118.700 -0.021 0.000 2.429 57 N HA 0.048 4.789 4.740 0.002 0.000 0.271 57 N C -1.034 174.437 175.510 -0.065 0.000 1.272 57 N CA -1.339 51.690 53.050 -0.034 0.000 0.921 57 N CB 1.774 40.251 38.487 -0.017 0.000 1.128 57 N HN 0.050 nan 8.380 nan 0.000 0.481 58 P HA -0.120 nan 4.420 nan 0.000 0.220 58 P C 0.889 178.106 177.300 -0.138 0.000 1.148 58 P CA 1.130 64.181 63.100 -0.082 0.000 0.803 58 P CB 0.467 32.129 31.700 -0.064 0.000 0.782 59 K N -0.306 119.961 120.400 -0.222 0.000 2.296 59 K HA 0.003 4.325 4.320 0.002 0.000 0.200 59 K C 1.896 178.126 176.600 -0.618 0.000 1.048 59 K CA 0.397 56.422 56.287 -0.437 0.000 0.966 59 K CB -0.131 32.032 32.500 -0.562 0.000 0.754 59 K HN -0.095 nan 8.250 nan 0.000 0.466 60 V N 1.278 120.981 119.914 -0.352 0.000 2.323 60 V HA -0.200 3.921 4.120 0.002 0.000 0.244 60 V C 1.906 177.971 176.094 -0.049 0.000 1.041 60 V CA 1.580 63.802 62.300 -0.130 0.000 1.025 60 V CB -0.247 31.567 31.823 -0.014 0.000 0.656 60 V HN 0.271 nan 8.190 nan 0.000 0.451 61 K N 0.446 120.809 120.400 -0.062 0.000 2.063 61 K HA -0.180 4.142 4.320 0.002 0.000 0.208 61 K C 2.257 178.843 176.600 -0.023 0.000 1.048 61 K CA 1.632 57.900 56.287 -0.033 0.000 0.928 61 K CB -0.426 32.052 32.500 -0.036 0.000 0.713 61 K HN 0.473 nan 8.250 nan 0.000 0.442 62 A N 0.569 123.362 122.820 -0.046 0.000 1.930 62 A HA -0.194 4.128 4.320 0.002 0.000 0.217 62 A C 1.886 179.488 177.584 0.029 0.000 1.175 62 A CA 1.601 53.624 52.037 -0.022 0.000 0.627 62 A CB -0.595 18.376 19.000 -0.049 0.000 0.815 62 A HN 0.354 nan 8.150 nan 0.000 0.443 63 H N -0.594 118.445 119.070 -0.051 0.000 2.436 63 H HA 0.083 4.640 4.556 0.002 0.000 0.294 63 H C 2.119 177.502 175.328 0.091 0.000 1.048 63 H CA 1.382 57.471 56.048 0.068 0.000 1.353 63 H CB -0.311 29.571 29.762 0.199 0.000 1.414 63 H HN 0.358 nan 8.280 nan 0.000 0.536 64 G N 0.310 109.154 108.800 0.073 0.000 2.448 64 G HA2 -0.273 3.689 3.960 0.002 0.000 0.219 64 G HA3 -0.273 3.689 3.960 0.002 0.000 0.219 64 G C 1.650 176.551 174.900 0.002 0.000 1.127 64 G CA 0.621 45.735 45.100 0.025 0.000 0.766 64 G HN 0.383 nan 8.290 nan 0.000 0.552 65 K N 0.591 120.991 120.400 -0.000 0.000 2.097 65 K HA -0.044 4.277 4.320 0.002 0.000 0.205 65 K C 2.392 179.001 176.600 0.014 0.000 1.050 65 K CA 0.986 57.280 56.287 0.011 0.000 0.938 65 K CB -0.091 32.413 32.500 0.008 0.000 0.718 65 K HN 0.213 nan 8.250 nan 0.000 0.442 66 K N 0.196 120.571 120.400 -0.041 0.000 2.062 66 K HA -0.056 4.266 4.320 0.002 0.000 0.205 66 K C 2.072 178.662 176.600 -0.016 0.000 1.051 66 K CA 1.029 57.285 56.287 -0.051 0.000 0.941 66 K CB -0.098 32.322 32.500 -0.134 0.000 0.719 66 K HN -0.012 nan 8.250 nan 0.000 0.440 67 V N 1.685 121.561 119.914 -0.064 0.000 2.343 67 V HA -0.207 3.914 4.120 0.002 0.000 0.247 67 V C 2.200 178.390 176.094 0.160 0.000 1.051 67 V CA 1.332 63.663 62.300 0.051 0.000 1.036 67 V CB -0.303 31.546 31.823 0.043 0.000 0.654 67 V HN 0.187 nan 8.190 nan 0.000 0.451 68 I N 0.162 120.820 120.570 0.146 0.000 2.761 68 I HA -0.099 4.072 4.170 0.002 0.000 0.261 68 I C 1.965 178.284 176.117 0.337 0.000 1.198 68 I CA 1.296 62.750 61.300 0.256 0.000 1.482 68 I CB -0.480 37.635 38.000 0.192 0.000 1.100 68 I HN 0.318 nan 8.210 nan 0.000 0.445 69 N N 0.042 118.876 118.700 0.224 0.000 2.171 69 N HA -0.126 4.616 4.740 0.002 0.000 0.184 69 N C 1.970 177.605 175.510 0.209 0.000 1.021 69 N CA 1.007 54.175 53.050 0.197 0.000 0.854 69 N CB -0.147 38.411 38.487 0.119 0.000 0.994 69 N HN 0.393 nan 8.380 nan 0.000 0.426 70 A N 0.924 123.889 122.820 0.242 0.000 1.877 70 A HA -0.174 4.148 4.320 0.002 0.000 0.216 70 A C 1.947 179.794 177.584 0.439 0.000 1.186 70 A CA 1.052 53.275 52.037 0.310 0.000 0.620 70 A CB -0.973 18.290 19.000 0.437 0.000 0.822 70 A HN 0.382 nan 8.150 nan 0.000 0.443 71 F N 1.213 121.348 119.950 0.308 0.000 2.126 71 F HA -0.233 4.296 4.527 0.003 0.000 0.299 71 F C 2.056 177.938 175.800 0.137 0.000 1.096 71 F CA 2.057 60.206 58.000 0.248 0.000 1.255 71 F CB -0.214 38.879 39.000 0.156 0.000 0.997 71 F HN 0.263 nan 8.300 nan 0.000 0.479 72 N N 0.594 119.468 118.700 0.290 0.000 2.188 72 N HA -0.182 4.559 4.740 0.002 0.000 0.184 72 N C 1.531 177.040 175.510 -0.002 0.000 1.018 72 N CA 1.536 54.687 53.050 0.169 0.000 0.858 72 N CB -0.520 38.166 38.487 0.332 0.000 0.989 72 N HN 0.333 nan 8.380 nan 0.000 0.426 73 D N -0.609 119.797 120.400 0.010 0.000 2.178 73 D HA -0.088 4.553 4.640 0.002 0.000 0.201 73 D C 1.716 177.954 176.300 -0.105 0.000 0.980 73 D CA 1.123 55.100 54.000 -0.038 0.000 0.842 73 D CB -0.324 40.426 40.800 -0.084 0.000 0.948 73 D HN 0.396 nan 8.370 nan 0.000 0.472 74 G N 1.223 109.921 108.800 -0.170 0.000 2.446 74 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 74 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 74 G C 1.849 176.606 174.900 -0.240 0.000 1.168 74 G CA 0.280 45.283 45.100 -0.163 0.000 0.771 74 G HN 0.248 nan 8.290 nan 0.000 0.551 75 L N 0.131 121.146 121.223 -0.347 0.000 2.127 75 L HA -0.079 4.263 4.340 0.002 0.000 0.211 75 L C 2.804 179.503 176.870 -0.285 0.000 1.089 75 L CA 1.098 55.729 54.840 -0.347 0.000 0.757 75 L CB -0.266 41.555 42.059 -0.397 0.000 0.899 75 L HN 0.100 nan 8.230 nan 0.000 0.434 76 K N -0.537 119.665 120.400 -0.331 0.000 2.296 76 K HA -0.013 4.308 4.320 0.002 0.000 0.200 76 K C 0.245 176.403 176.600 -0.736 0.000 1.048 76 K CA 0.990 56.957 56.287 -0.533 0.000 0.966 76 K CB -0.077 32.022 32.500 -0.668 0.000 0.754 76 K HN 0.488 nan 8.250 nan 0.000 0.466 77 H N -0.313 118.676 119.070 -0.136 0.000 2.716 77 H HA 0.253 4.811 4.556 0.002 0.000 0.230 77 H C 0.812 176.066 175.328 -0.123 0.000 1.401 77 H CA -0.201 55.772 56.048 -0.125 0.000 1.168 77 H CB -0.031 29.648 29.762 -0.138 0.000 1.935 77 H HN -0.133 nan 8.280 nan 0.000 0.538 78 L N -0.178 121.003 121.223 -0.070 0.000 2.353 78 L HA -0.136 4.206 4.340 0.002 0.000 0.220 78 L C 1.385 178.222 176.870 -0.055 0.000 1.133 78 L CA 0.882 55.675 54.840 -0.079 0.000 0.798 78 L CB 0.028 42.016 42.059 -0.119 0.000 0.922 78 L HN 0.441 nan 8.230 nan 0.000 0.445 79 D N 0.115 120.494 120.400 -0.035 0.000 2.149 79 D HA -0.151 4.490 4.640 0.002 0.000 0.198 79 D C 0.854 177.136 176.300 -0.030 0.000 0.990 79 D CA 1.261 55.243 54.000 -0.030 0.000 0.839 79 D CB -0.079 40.712 40.800 -0.016 0.000 0.948 79 D HN 0.145 nan 8.370 nan 0.000 0.460 80 N N 0.099 118.788 118.700 -0.018 0.000 2.727 80 N HA 0.072 4.813 4.740 0.002 0.000 0.252 80 N C 0.497 175.993 175.510 -0.023 0.000 1.283 80 N CA -0.148 52.886 53.050 -0.028 0.000 0.782 80 N CB 0.404 38.866 38.487 -0.042 0.000 1.199 80 N HN -0.203 nan 8.380 nan 0.000 0.520 81 L N 1.503 122.730 121.223 0.007 0.000 2.056 81 L HA -0.046 4.296 4.340 0.002 0.000 0.207 81 L C 1.595 178.543 176.870 0.131 0.000 1.078 81 L CA 1.530 56.426 54.840 0.094 0.000 0.749 81 L CB -0.701 41.426 42.059 0.113 0.000 0.901 81 L HN 0.467 nan 8.230 nan 0.000 0.433 82 K N -0.163 120.281 120.400 0.073 0.000 2.152 82 K HA -0.105 4.216 4.320 0.002 0.000 0.206 82 K C 2.007 178.664 176.600 0.095 0.000 1.048 82 K CA 1.297 57.655 56.287 0.118 0.000 0.933 82 K CB -0.800 31.730 32.500 0.049 0.000 0.721 82 K HN 0.351 nan 8.250 nan 0.000 0.447 83 G N -0.116 108.695 108.800 0.018 0.000 2.459 83 G HA2 -0.121 3.840 3.960 0.002 0.000 0.213 83 G HA3 -0.121 3.840 3.960 0.002 0.000 0.213 83 G C 1.386 176.233 174.900 -0.087 0.000 1.155 83 G CA 0.543 45.627 45.100 -0.027 0.000 0.811 83 G HN 0.234 nan 8.290 nan 0.000 0.534 84 T N 0.699 115.157 114.554 -0.161 0.000 2.833 84 T HA -0.017 4.334 4.350 0.002 0.000 0.269 84 T C 1.518 175.944 174.700 -0.456 0.000 1.054 84 T CA 0.758 62.639 62.100 -0.365 0.000 1.135 84 T CB -0.250 68.318 68.868 -0.500 0.000 0.869 84 T HN 0.295 nan 8.240 nan 0.000 0.466 85 F N 0.137 120.072 119.950 -0.026 0.000 2.682 85 F HA 0.503 5.031 4.527 0.003 0.000 0.308 85 F C 2.123 177.914 175.800 -0.016 0.000 1.093 85 F CA -0.503 57.484 58.000 -0.022 0.000 1.244 85 F CB -0.056 38.907 39.000 -0.062 0.000 1.052 85 F HN 0.050 nan 8.300 nan 0.000 0.573 86 A N 0.077 122.963 122.820 0.110 0.000 1.917 86 A HA -0.320 4.001 4.320 0.002 0.000 0.219 86 A C 1.888 179.491 177.584 0.031 0.000 1.182 86 A CA 2.402 54.461 52.037 0.036 0.000 0.633 86 A CB -1.053 17.949 19.000 0.003 0.000 0.819 86 A HN 0.513 nan 8.150 nan 0.000 0.448 87 H N -0.680 118.390 119.070 0.000 0.000 2.357 87 H HA 0.053 4.610 4.556 0.002 0.000 0.301 87 H C 1.793 177.140 175.328 0.032 0.000 1.082 87 H CA 1.793 57.841 56.048 0.001 0.000 1.342 87 H CB -0.098 29.662 29.762 -0.003 0.000 1.389 87 H HN 0.395 nan 8.280 nan 0.000 0.511 88 L N -0.856 120.524 121.223 0.262 0.000 2.291 88 L HA -0.098 4.243 4.340 0.002 0.000 0.214 88 L C 2.630 179.648 176.870 0.247 0.000 1.120 88 L CA 0.902 55.910 54.840 0.279 0.000 0.799 88 L CB -0.287 41.996 42.059 0.375 0.000 0.925 88 L HN 0.259 nan 8.230 nan 0.000 0.446 89 S N -0.144 115.613 115.700 0.094 0.000 2.383 89 S HA -0.221 4.251 4.470 0.002 0.000 0.227 89 S C 1.923 176.485 174.600 -0.065 0.000 1.026 89 S CA 1.444 59.621 58.200 -0.039 0.000 0.981 89 S CB 0.021 63.147 63.200 -0.124 0.000 0.818 89 S HN 0.460 nan 8.310 nan 0.000 0.472 90 E N -0.119 120.029 120.200 -0.086 0.000 2.107 90 E HA -0.086 4.266 4.350 0.002 0.000 0.191 90 E C 2.036 178.582 176.600 -0.090 0.000 0.982 90 E CA 0.980 57.301 56.400 -0.132 0.000 0.809 90 E CB -0.170 29.408 29.700 -0.205 0.000 0.756 90 E HN 0.491 nan 8.360 nan 0.000 0.459 91 L N 0.165 121.357 121.223 -0.051 0.000 2.005 91 L HA -0.163 4.178 4.340 0.002 0.000 0.207 91 L C 1.893 178.703 176.870 -0.099 0.000 1.072 91 L CA 2.032 56.823 54.840 -0.081 0.000 0.744 91 L CB -0.377 41.634 42.059 -0.079 0.000 0.895 91 L HN 0.155 nan 8.230 nan 0.000 0.433 92 H N -1.982 117.117 119.070 0.048 0.000 2.423 92 H HA -0.082 4.476 4.556 0.002 0.000 0.297 92 H C 2.079 177.471 175.328 0.106 0.000 1.075 92 H CA 1.723 57.846 56.048 0.125 0.000 1.342 92 H CB -0.108 29.844 29.762 0.316 0.000 1.395 92 H HN 0.432 nan 8.280 nan 0.000 0.530 93 C N -0.353 119.043 119.300 0.159 0.000 2.664 93 C HA 0.009 4.471 4.460 0.002 0.000 0.285 93 C C 2.148 177.131 174.990 -0.012 0.000 1.386 93 C CA 0.230 59.326 59.018 0.130 0.000 1.753 93 C CB -0.082 27.623 27.740 -0.059 0.000 2.115 93 C HN 0.558 nan 8.230 nan 0.000 0.577 94 D N 1.055 121.404 120.400 -0.085 0.000 2.144 94 D HA -0.097 4.545 4.640 0.002 0.000 0.200 94 D C 2.016 178.136 176.300 -0.299 0.000 0.978 94 D CA 1.277 55.209 54.000 -0.113 0.000 0.833 94 D CB -0.259 40.494 40.800 -0.078 0.000 0.961 94 D HN 0.394 nan 8.370 nan 0.000 0.470 95 K N -0.078 120.150 120.400 -0.287 0.000 2.244 95 K HA 0.189 4.511 4.320 0.002 0.000 0.200 95 K C 1.706 178.086 176.600 -0.367 0.000 1.052 95 K CA 0.489 56.613 56.287 -0.272 0.000 0.980 95 K CB 0.148 32.568 32.500 -0.134 0.000 0.838 95 K HN 0.059 nan 8.250 nan 0.000 0.481 96 L N -0.405 120.634 121.223 -0.306 0.000 2.609 96 L HA 0.187 4.528 4.340 0.002 0.000 0.230 96 L C -0.195 176.675 176.870 -0.000 0.000 1.087 96 L CA -0.126 54.638 54.840 -0.126 0.000 0.874 96 L CB -0.123 41.905 42.059 -0.052 0.000 1.114 96 L HN 0.305 nan 8.230 nan 0.000 0.488 97 H N -0.952 118.193 119.070 0.125 0.000 2.791 97 H HA -0.112 4.445 4.556 0.002 0.000 0.302 97 H C 0.049 175.462 175.328 0.142 0.000 1.198 97 H CA 0.170 56.304 56.048 0.142 0.000 1.145 97 H CB -2.155 27.674 29.762 0.111 0.000 1.385 97 H HN 0.075 nan 8.280 nan 0.000 0.409 98 V N 1.225 121.214 119.914 0.124 0.000 2.521 98 V HA -0.011 4.110 4.120 0.002 0.000 0.286 98 V C 1.111 177.090 176.094 -0.191 0.000 1.034 98 V CA 0.046 62.242 62.300 -0.172 0.000 1.045 98 V CB 1.233 32.831 31.823 -0.375 0.000 0.974 98 V HN 0.307 nan 8.190 nan 0.000 0.480 99 D N 7.419 127.683 120.400 -0.227 0.000 2.390 99 D HA 0.171 4.813 4.640 0.002 0.000 0.249 99 D C -1.108 174.925 176.300 -0.445 0.000 1.144 99 D CA -1.260 52.598 54.000 -0.236 0.000 0.880 99 D CB 1.403 42.119 40.800 -0.140 0.000 1.182 99 D HN 0.282 nan 8.370 nan 0.000 0.451 100 P HA -0.235 nan 4.420 nan 0.000 0.217 100 P C 0.994 178.199 177.300 -0.158 0.000 1.148 100 P CA 0.980 63.993 63.100 -0.145 0.000 0.834 100 P CB 0.294 32.080 31.700 0.144 0.000 0.783 101 E N 0.702 120.807 120.200 -0.157 0.000 2.160 101 E HA -0.195 4.157 4.350 0.002 0.000 0.195 101 E C 1.682 178.209 176.600 -0.122 0.000 0.991 101 E CA 1.584 57.926 56.400 -0.095 0.000 0.810 101 E CB -1.097 28.556 29.700 -0.079 0.000 0.742 101 E HN 0.329 nan 8.360 nan 0.000 0.466 102 N N -1.038 117.521 118.700 -0.236 0.000 2.223 102 N HA -0.118 4.624 4.740 0.002 0.000 0.185 102 N C 1.248 176.651 175.510 -0.177 0.000 1.016 102 N CA 1.146 54.053 53.050 -0.238 0.000 0.863 102 N CB -0.217 38.056 38.487 -0.356 0.000 0.983 102 N HN 0.121 nan 8.380 nan 0.000 0.429 103 F N 1.508 121.411 119.950 -0.079 0.000 2.126 103 F HA -0.127 4.402 4.527 0.002 0.000 0.299 103 F C 2.321 178.080 175.800 -0.069 0.000 1.096 103 F CA 1.027 58.969 58.000 -0.096 0.000 1.255 103 F CB -0.633 38.305 39.000 -0.104 0.000 0.997 103 F HN 0.136 nan 8.300 nan 0.000 0.479 104 R N 0.395 120.970 120.500 0.125 0.000 2.189 104 R HA -0.031 4.310 4.340 0.002 0.000 0.218 104 R C 1.844 178.153 176.300 0.015 0.000 1.074 104 R CA 1.099 57.239 56.100 0.067 0.000 0.991 104 R CB -0.938 29.395 30.300 0.056 0.000 0.883 104 R HN 0.299 nan 8.270 nan 0.000 0.457 105 L N 0.600 121.792 121.223 -0.051 0.000 2.056 105 L HA -0.105 4.236 4.340 0.002 0.000 0.207 105 L C 2.354 179.202 176.870 -0.037 0.000 1.078 105 L CA 0.605 55.359 54.840 -0.143 0.000 0.749 105 L CB -0.383 41.438 42.059 -0.397 0.000 0.901 105 L HN 0.169 nan 8.230 nan 0.000 0.433 106 L N 0.138 121.361 121.223 0.001 0.000 2.141 106 L HA -0.026 4.316 4.340 0.002 0.000 0.209 106 L C 2.313 179.194 176.870 0.018 0.000 1.094 106 L CA 1.774 56.633 54.840 0.031 0.000 0.763 106 L CB -0.954 41.144 42.059 0.065 0.000 0.908 106 L HN 0.131 nan 8.230 nan 0.000 0.437 107 G N -0.736 108.086 108.800 0.037 0.000 2.421 107 G HA2 -0.318 3.643 3.960 0.002 0.000 0.216 107 G HA3 -0.318 3.643 3.960 0.002 0.000 0.216 107 G C 1.440 176.369 174.900 0.049 0.000 1.171 107 G CA 1.015 46.145 45.100 0.050 0.000 0.775 107 G HN 0.559 nan 8.290 nan 0.000 0.543 108 N N -0.170 118.563 118.700 0.054 0.000 2.120 108 N HA -0.106 4.635 4.740 0.002 0.000 0.188 108 N C 2.312 177.845 175.510 0.038 0.000 1.024 108 N CA 1.131 54.220 53.050 0.065 0.000 0.852 108 N CB -0.151 38.386 38.487 0.083 0.000 1.003 108 N HN 0.147 nan 8.380 nan 0.000 0.424 109 M N 0.845 120.464 119.600 0.031 0.000 2.108 109 M HA -0.104 4.377 4.480 0.002 0.000 0.261 109 M C 2.058 178.315 176.300 -0.071 0.000 1.066 109 M CA 1.209 56.507 55.300 -0.004 0.000 1.107 109 M CB -1.007 31.602 32.600 0.015 0.000 1.356 109 M HN 0.202 nan 8.290 nan 0.000 0.406 110 I N -0.708 119.808 120.570 -0.089 0.000 2.179 110 I HA -0.262 3.910 4.170 0.002 0.000 0.242 110 I C 2.430 178.442 176.117 -0.175 0.000 1.088 110 I CA 0.929 62.131 61.300 -0.162 0.000 1.357 110 I CB -0.557 37.292 38.000 -0.251 0.000 1.051 110 I HN 0.009 nan 8.210 nan 0.000 0.409 111 V N 1.763 121.623 119.914 -0.089 0.000 2.287 111 V HA -0.279 3.843 4.120 0.002 0.000 0.248 111 V C 2.395 178.342 176.094 -0.244 0.000 1.053 111 V CA 2.451 64.703 62.300 -0.080 0.000 1.027 111 V CB -0.565 31.332 31.823 0.124 0.000 0.646 111 V HN 0.548 nan 8.190 nan 0.000 0.447 112 I N -1.634 118.851 120.570 -0.142 0.000 2.439 112 I HA -0.077 4.094 4.170 0.002 0.000 0.251 112 I C 2.136 178.135 176.117 -0.197 0.000 1.139 112 I CA 1.483 62.696 61.300 -0.145 0.000 1.438 112 I CB -0.540 37.422 38.000 -0.065 0.000 1.085 112 I HN 0.033 nan 8.210 nan 0.000 0.427 113 V N 1.318 121.101 119.914 -0.219 0.000 2.427 113 V HA -0.212 3.910 4.120 0.002 0.000 0.248 113 V C 2.604 178.478 176.094 -0.366 0.000 1.051 113 V CA 1.910 64.073 62.300 -0.228 0.000 1.048 113 V CB -0.604 31.057 31.823 -0.271 0.000 0.666 113 V HN 0.482 nan 8.190 nan 0.000 0.456 114 L N 0.331 121.250 121.223 -0.508 0.000 1.994 114 L HA -0.112 4.229 4.340 0.002 0.000 0.208 114 L C 2.681 179.143 176.870 -0.680 0.000 1.071 114 L CA 1.989 56.440 54.840 -0.648 0.000 0.745 114 L CB -1.221 40.296 42.059 -0.904 0.000 0.892 114 L HN 0.450 nan 8.230 nan 0.000 0.431 115 G N -1.885 106.337 108.800 -0.964 0.000 2.432 115 G HA2 -0.302 3.660 3.960 0.002 0.000 0.219 115 G HA3 -0.302 3.660 3.960 0.002 0.000 0.219 115 G C 1.500 176.342 174.900 -0.095 0.000 1.135 115 G CA 0.713 45.510 45.100 -0.505 0.000 0.767 115 G HN 0.481 nan 8.290 nan 0.000 0.550 116 H N -0.459 118.525 119.070 -0.142 0.000 2.421 116 H HA -0.032 4.524 4.556 0.001 0.000 0.298 116 H C 2.041 177.419 175.328 0.085 0.000 1.087 116 H CA 1.322 57.372 56.048 0.003 0.000 1.330 116 H CB 0.076 29.867 29.762 0.049 0.000 1.388 116 H HN 0.556 nan 8.280 nan 0.000 0.526 117 H N -0.873 118.101 119.070 -0.159 0.000 2.553 117 H HA 0.055 4.612 4.556 0.002 0.000 0.276 117 H C 1.957 177.208 175.328 -0.128 0.000 0.979 117 H CA 0.264 56.208 56.048 -0.173 0.000 1.268 117 H CB 0.795 30.471 29.762 -0.143 0.000 1.450 117 H HN 0.267 nan 8.280 nan 0.000 0.527 118 L N -0.274 120.961 121.223 0.021 0.000 2.554 118 L HA 0.168 4.510 4.340 0.002 0.000 0.225 118 L C 1.528 178.433 176.870 0.058 0.000 1.104 118 L CA 0.367 55.234 54.840 0.045 0.000 0.866 118 L CB 0.337 42.453 42.059 0.094 0.000 1.047 118 L HN 0.363 nan 8.230 nan 0.000 0.468 119 G N 0.988 109.810 108.800 0.037 0.000 2.591 119 G HA2 -0.387 3.575 3.960 0.002 0.000 0.298 119 G HA3 -0.387 3.575 3.960 0.002 0.000 0.298 119 G C 0.745 175.703 174.900 0.096 0.000 1.195 119 G CA 0.419 45.546 45.100 0.044 0.000 0.989 119 G HN 0.251 nan 8.290 nan 0.000 0.551 120 K N 1.251 121.695 120.400 0.074 0.000 2.525 120 K HA 0.077 4.398 4.320 0.002 0.000 0.192 120 K C 2.041 178.696 176.600 0.091 0.000 1.029 120 K CA 0.841 57.176 56.287 0.079 0.000 1.029 120 K CB 0.097 32.627 32.500 0.050 0.000 0.814 120 K HN 0.610 nan 8.250 nan 0.000 0.503 121 E N -0.086 120.182 120.200 0.113 0.000 2.318 121 E HA -0.048 4.303 4.350 0.002 0.000 0.193 121 E C -0.093 176.612 176.600 0.175 0.000 0.998 121 E CA 0.070 56.542 56.400 0.121 0.000 0.859 121 E CB 0.156 29.924 29.700 0.113 0.000 0.812 121 E HN 0.093 nan 8.360 nan 0.000 0.492 122 F N 3.437 123.410 119.950 0.039 0.000 2.679 122 F HA 0.013 4.541 4.527 0.001 0.000 0.351 122 F C 0.575 176.405 175.800 0.050 0.000 1.279 122 F CA -0.291 57.733 58.000 0.040 0.000 1.227 122 F CB -0.436 38.569 39.000 0.009 0.000 1.623 122 F HN -0.234 nan 8.300 nan 0.000 0.666 123 T N 2.455 116.947 114.554 -0.104 0.000 2.860 123 T HA 0.194 4.546 4.350 0.002 0.000 0.299 123 T C -1.481 173.099 174.700 -0.200 0.000 1.045 123 T CA -1.520 60.524 62.100 -0.093 0.000 1.071 123 T CB 1.186 70.029 68.868 -0.042 0.000 0.985 123 T HN 0.187 nan 8.240 nan 0.000 0.537 124 P HA -0.142 nan 4.420 nan 0.000 0.218 124 P C 1.577 178.811 177.300 -0.110 0.000 1.154 124 P CA 1.260 64.305 63.100 -0.093 0.000 0.872 124 P CB -0.393 31.286 31.700 -0.036 0.000 0.790 125 C N -0.978 118.269 119.300 -0.088 0.000 2.446 125 C HA 0.039 4.501 4.460 0.002 0.000 0.277 125 C C 2.904 177.846 174.990 -0.080 0.000 1.275 125 C CA 0.663 59.642 59.018 -0.065 0.000 1.727 125 C CB -1.956 25.760 27.740 -0.040 0.000 2.010 125 C HN 0.231 nan 8.230 nan 0.000 0.486 126 A N 0.191 122.928 122.820 -0.139 0.000 1.930 126 A HA -0.235 4.086 4.320 0.002 0.000 0.217 126 A C 2.260 179.730 177.584 -0.190 0.000 1.175 126 A CA 1.768 53.732 52.037 -0.120 0.000 0.627 126 A CB -0.748 18.149 19.000 -0.172 0.000 0.815 126 A HN 0.720 nan 8.150 nan 0.000 0.443 127 Q N -0.549 118.942 119.800 -0.515 0.000 2.079 127 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 127 Q C 2.227 178.246 176.000 0.032 0.000 0.974 127 Q CA 1.437 57.048 55.803 -0.321 0.000 0.840 127 Q CB -0.331 28.255 28.738 -0.254 0.000 0.898 127 Q HN 0.611 nan 8.270 nan 0.000 0.430 128 A N 0.724 123.538 122.820 -0.010 0.000 1.908 128 A HA -0.172 4.149 4.320 0.002 0.000 0.218 128 A C 2.231 179.845 177.584 0.049 0.000 1.181 128 A CA 1.815 53.867 52.037 0.025 0.000 0.627 128 A CB -0.896 18.099 19.000 -0.009 0.000 0.818 128 A HN 0.551 nan 8.150 nan 0.000 0.445 129 A N -1.499 121.341 122.820 0.034 0.000 1.898 129 A HA 0.066 4.387 4.320 0.002 0.000 0.216 129 A C 1.956 179.525 177.584 -0.025 0.000 1.181 129 A CA 1.330 53.355 52.037 -0.021 0.000 0.620 129 A CB -0.677 18.269 19.000 -0.091 0.000 0.819 129 A HN 0.465 nan 8.150 nan 0.000 0.442 130 F N -0.130 119.860 119.950 0.067 0.000 2.325 130 F HA -0.126 4.403 4.527 0.003 0.000 0.299 130 F C 2.714 178.599 175.800 0.141 0.000 1.090 130 F CA 1.296 59.381 58.000 0.142 0.000 1.392 130 F CB 0.046 39.208 39.000 0.270 0.000 1.053 130 F HN 0.180 nan 8.300 nan 0.000 0.521 131 Q N 0.505 120.472 119.800 0.278 0.000 2.119 131 Q HA -0.170 4.171 4.340 0.002 0.000 0.201 131 Q C 2.081 178.164 176.000 0.138 0.000 0.972 131 Q CA 1.335 57.254 55.803 0.194 0.000 0.847 131 Q CB -0.256 28.571 28.738 0.148 0.000 0.903 131 Q HN 0.395 nan 8.270 nan 0.000 0.433 132 K N -0.436 120.030 120.400 0.109 0.000 2.103 132 K HA -0.055 4.266 4.320 0.002 0.000 0.204 132 K C 2.128 178.746 176.600 0.031 0.000 1.052 132 K CA 0.816 57.153 56.287 0.083 0.000 0.945 132 K CB 0.122 32.690 32.500 0.113 0.000 0.722 132 K HN -0.035 nan 8.250 nan 0.000 0.443 133 V N 0.998 120.923 119.914 0.018 0.000 2.270 133 V HA -0.223 3.899 4.120 0.002 0.000 0.245 133 V C 2.286 178.410 176.094 0.050 0.000 1.043 133 V CA 1.870 64.150 62.300 -0.035 0.000 1.014 133 V CB -0.475 31.275 31.823 -0.122 0.000 0.645 133 V HN 0.235 nan 8.190 nan 0.000 0.447 134 V N -0.587 119.438 119.914 0.184 0.000 2.427 134 V HA -0.109 4.013 4.120 0.002 0.000 0.248 134 V C 2.446 178.602 176.094 0.104 0.000 1.051 134 V CA 1.883 64.314 62.300 0.219 0.000 1.048 134 V CB -1.347 30.623 31.823 0.246 0.000 0.666 134 V HN 0.379 nan 8.190 nan 0.000 0.456 135 A N 1.334 124.203 122.820 0.082 0.000 1.930 135 A HA 0.127 4.448 4.320 0.002 0.000 0.217 135 A C 2.380 179.971 177.584 0.012 0.000 1.175 135 A CA 1.726 53.794 52.037 0.052 0.000 0.627 135 A CB -1.411 17.625 19.000 0.060 0.000 0.815 135 A HN 0.679 nan 8.150 nan 0.000 0.443 136 G N -0.543 108.251 108.800 -0.009 0.000 2.418 136 G HA2 -0.091 3.870 3.960 0.002 0.000 0.217 136 G HA3 -0.091 3.870 3.960 0.002 0.000 0.217 136 G C 1.501 176.361 174.900 -0.068 0.000 1.158 136 G CA 1.220 46.293 45.100 -0.044 0.000 0.771 136 G HN 0.294 nan 8.290 nan 0.000 0.545 137 V N 1.518 121.377 119.914 -0.092 0.000 2.307 137 V HA -0.106 4.015 4.120 0.002 0.000 0.245 137 V C 3.331 179.238 176.094 -0.312 0.000 1.045 137 V CA 1.978 64.131 62.300 -0.244 0.000 1.024 137 V CB -0.835 30.865 31.823 -0.205 0.000 0.651 137 V HN 0.474 nan 8.190 nan 0.000 0.449 138 A N 0.730 123.460 122.820 -0.150 0.000 1.865 138 A HA -0.249 4.072 4.320 0.002 0.000 0.217 138 A C 2.521 180.049 177.584 -0.093 0.000 1.191 138 A CA 2.569 54.546 52.037 -0.101 0.000 0.623 138 A CB -0.911 18.118 19.000 0.047 0.000 0.826 138 A HN 0.696 nan 8.150 nan 0.000 0.444 139 S N -0.494 115.185 115.700 -0.035 0.000 2.515 139 S HA 0.269 4.740 4.470 0.002 0.000 0.231 139 S C 1.760 176.354 174.600 -0.010 0.000 0.987 139 S CA 1.038 59.246 58.200 0.012 0.000 0.936 139 S CB -0.291 62.923 63.200 0.022 0.000 0.766 139 S HN 0.843 nan 8.310 nan 0.000 0.528 140 A N 1.297 124.064 122.820 -0.088 0.000 2.021 140 A HA 0.398 4.719 4.320 0.002 0.000 0.216 140 A C 2.113 179.631 177.584 -0.109 0.000 1.163 140 A CA 0.538 52.550 52.037 -0.041 0.000 0.676 140 A CB -0.463 18.540 19.000 0.005 0.000 0.818 140 A HN 0.539 nan 8.150 nan 0.000 0.453 141 L N -1.093 119.917 121.223 -0.355 0.000 2.209 141 L HA 0.008 4.349 4.340 0.002 0.000 0.207 141 L C 2.832 179.505 176.870 -0.327 0.000 1.094 141 L CA 0.823 55.332 54.840 -0.552 0.000 0.790 141 L CB -0.228 41.029 42.059 -1.337 0.000 0.932 141 L HN 0.379 nan 8.230 nan 0.000 0.447 142 A N -1.135 121.638 122.820 -0.078 0.000 2.067 142 A HA -0.191 4.131 4.320 0.002 0.000 0.217 142 A C 1.227 178.865 177.584 0.091 0.000 1.156 142 A CA 0.364 52.555 52.037 0.257 0.000 0.683 142 A CB -0.812 18.438 19.000 0.416 0.000 0.808 142 A HN 0.477 nan 8.150 nan 0.000 0.455 143 H N -0.126 118.899 119.070 -0.075 0.000 4.163 143 H HA 0.363 4.921 4.556 0.002 0.000 0.214 143 H C -0.168 174.991 175.328 -0.282 0.000 1.465 143 H CA 0.666 56.639 56.048 -0.125 0.000 1.517 143 H CB -0.488 29.216 29.762 -0.097 0.000 1.790 143 H HN 0.112 nan 8.280 nan 0.000 0.743 144 K N 2.881 122.956 120.400 -0.542 0.000 3.118 144 K HA 0.119 4.440 4.320 0.002 0.000 0.157 144 K C -0.948 175.393 176.600 -0.432 0.000 1.043 144 K CA 0.018 55.900 56.287 -0.675 0.000 1.073 144 K CB -0.515 31.613 32.500 -0.621 0.000 0.685 144 K HN 0.498 nan 8.250 nan 0.000 0.390 145 Y N -1.673 118.662 120.300 0.059 0.000 2.572 145 Y HA 0.292 4.843 4.550 0.002 0.000 0.274 145 Y C 0.821 176.885 175.900 0.272 0.000 1.135 145 Y CA -0.659 57.546 58.100 0.175 0.000 1.230 145 Y CB 0.651 39.186 38.460 0.125 0.000 1.293 145 Y HN 0.010 nan 8.280 nan 0.000 0.501 146 H N 0.000 119.191 119.070 0.202 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.167 56.048 0.198 0.000 1.023 146 H CB 0.000 29.865 29.762 0.171 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496