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 3cav_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.283 176.300 -0.028 0.000 2.045 2 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 2 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 3 L N 2.083 123.298 121.223 -0.012 0.000 2.499 3 L HA 0.377 3.829 4.340 -1.481 0.000 0.273 3 L C 0.548 177.346 176.870 -0.119 0.000 1.195 3 L CA 0.355 55.178 54.840 -0.029 0.000 0.882 3 L CB 0.863 42.985 42.059 0.105 0.000 1.133 3 L HN 0.311 nan 8.230 nan 0.000 0.483 4 S N 1.425 116.906 115.700 -0.364 0.000 2.651 4 S HA 0.639 4.220 4.470 -1.481 0.000 0.279 4 S C 0.474 174.548 174.600 -0.877 0.000 1.148 4 S CA -0.269 57.661 58.200 -0.450 0.000 0.837 4 S CB 1.697 64.792 63.200 -0.175 0.000 1.138 4 S HN 0.582 nan 8.310 nan 0.000 0.478 5 A N 0.856 123.311 122.820 -0.608 0.000 1.933 5 A HA 0.240 3.671 4.320 -1.481 0.000 0.218 5 A C 2.189 179.792 177.584 0.033 0.000 1.175 5 A CA 1.902 53.716 52.037 -0.372 0.000 0.628 5 A CB -1.491 17.541 19.000 0.052 0.000 0.814 5 A HN 1.470 nan 8.150 nan 0.000 0.444 6 A N -1.757 121.054 122.820 -0.017 0.000 2.016 6 A HA 0.306 3.737 4.320 -1.481 0.000 0.217 6 A C 1.322 178.870 177.584 -0.059 0.000 1.162 6 A CA 1.308 53.352 52.037 0.012 0.000 0.662 6 A CB -0.175 18.826 19.000 0.002 0.000 0.812 6 A HN 0.675 nan 8.150 nan 0.000 0.450 7 S N 0.331 115.964 115.700 -0.111 0.000 2.721 7 S HA 0.439 4.020 4.470 -1.481 0.000 0.264 7 S C -0.470 174.023 174.600 -0.178 0.000 1.161 7 S CA -0.606 57.495 58.200 -0.166 0.000 1.113 7 S CB 0.107 63.245 63.200 -0.103 0.000 1.079 7 S HN 0.564 nan 8.310 nan 0.000 0.479 8 H N 2.776 121.731 119.070 -0.192 0.000 2.767 8 H HA 0.425 4.088 4.556 -1.489 0.000 0.235 8 H C -0.294 174.996 175.328 -0.062 0.000 1.256 8 H CA -0.673 55.268 56.048 -0.178 0.000 0.957 8 H CB -0.220 29.348 29.762 -0.324 0.000 2.117 8 H HN 0.363 nan 8.280 nan 0.000 0.602 9 R N 1.780 122.204 120.500 -0.126 0.000 2.349 9 R HA 0.520 3.971 4.340 -1.481 0.000 0.299 9 R C 0.251 176.527 176.300 -0.039 0.000 1.027 9 R CA -0.561 55.488 56.100 -0.085 0.000 0.958 9 R CB 1.742 31.982 30.300 -0.100 0.000 1.047 9 R HN 0.405 nan 8.270 nan 0.000 0.468 10 I N -0.267 120.283 120.570 -0.032 0.000 2.603 10 I HA 0.604 3.885 4.170 -1.481 0.000 0.300 10 I C -2.439 173.665 176.117 -0.021 0.000 1.017 10 I CA -3.182 58.106 61.300 -0.021 0.000 1.098 10 I CB 2.258 40.252 38.000 -0.011 0.000 1.279 10 I HN 0.395 nan 8.210 nan 0.000 0.437 11 P HA 0.239 nan 4.420 nan 0.000 0.271 11 P C -1.072 176.234 177.300 0.010 0.000 1.216 11 P CA 0.007 63.108 63.100 0.002 0.000 0.776 11 P CB 1.314 33.014 31.700 0.001 0.000 0.881 12 L N 1.961 123.200 121.223 0.027 0.000 2.330 12 L HA 0.244 3.696 4.340 -1.481 0.000 0.271 12 L C 1.912 178.806 176.870 0.040 0.000 1.013 12 L CA -0.551 54.314 54.840 0.041 0.000 0.816 12 L CB 1.604 43.706 42.059 0.071 0.000 1.287 12 L HN 0.370 nan 8.230 nan 0.000 0.435 13 S N -1.233 114.493 115.700 0.042 0.000 2.537 13 S HA -0.142 3.440 4.470 -1.481 0.000 0.240 13 S C 0.881 175.510 174.600 0.049 0.000 0.981 13 S CA 0.975 59.199 58.200 0.039 0.000 0.948 13 S CB -0.417 62.806 63.200 0.039 0.000 0.759 13 S HN 0.813 nan 8.310 nan 0.000 0.531 14 D N -0.216 120.220 120.400 0.060 0.000 2.340 14 D HA 0.282 4.033 4.640 -1.481 0.000 0.217 14 D C 1.364 177.692 176.300 0.047 0.000 1.081 14 D CA 0.481 54.520 54.000 0.065 0.000 0.842 14 D CB -0.394 40.452 40.800 0.077 0.000 0.934 14 D HN 0.526 nan 8.370 nan 0.000 0.511 15 G N -0.209 108.615 108.800 0.039 0.000 2.194 15 G HA2 -0.261 2.810 3.960 -1.481 0.000 0.236 15 G HA3 -0.261 2.810 3.960 -1.481 0.000 0.236 15 G C 0.318 175.237 174.900 0.032 0.000 0.987 15 G CA -0.096 45.022 45.100 0.029 0.000 0.635 15 G HN 0.397 nan 8.290 nan 0.000 0.520 16 N N 0.418 119.147 118.700 0.048 0.000 2.476 16 N HA 0.730 4.582 4.740 -1.481 0.000 0.287 16 N C 0.369 175.922 175.510 0.071 0.000 1.262 16 N CA 0.593 53.683 53.050 0.067 0.000 0.980 16 N CB 1.381 39.925 38.487 0.094 0.000 1.163 16 N HN 0.789 nan 8.380 nan 0.000 0.592 17 S N -0.972 114.785 115.700 0.096 0.000 2.618 17 S HA 0.700 4.281 4.470 -1.481 0.000 0.277 17 S C -0.784 173.819 174.600 0.004 0.000 1.138 17 S CA -0.864 57.361 58.200 0.042 0.000 0.844 17 S CB 1.681 64.889 63.200 0.013 0.000 1.127 17 S HN 0.529 nan 8.310 nan 0.000 0.474 18 I N 0.927 121.402 120.570 -0.158 0.000 2.569 18 I HA 0.514 3.796 4.170 -1.481 0.000 0.290 18 I C -3.057 172.868 176.117 -0.319 0.000 1.088 18 I CA -2.758 58.225 61.300 -0.528 0.000 1.047 18 I CB 2.593 40.196 38.000 -0.661 0.000 1.237 18 I HN 0.426 nan 8.210 nan 0.000 0.421 19 P HA 0.167 nan 4.420 nan 0.000 0.267 19 P C 0.653 178.072 177.300 0.198 0.000 1.209 19 P CA 0.258 63.376 63.100 0.029 0.000 0.763 19 P CB 0.702 32.493 31.700 0.151 0.000 0.816 20 I N 3.672 124.401 120.570 0.264 0.000 2.700 20 I HA -0.067 3.214 4.170 -1.481 0.000 0.261 20 I C 0.801 177.027 176.117 0.183 0.000 1.219 20 I CA 0.926 62.343 61.300 0.195 0.000 1.463 20 I CB 0.109 38.207 38.000 0.163 0.000 1.092 20 I HN 0.302 nan 8.210 nan 0.000 0.452 21 I N -0.223 120.499 120.570 0.252 0.000 2.647 21 I HA 0.610 3.892 4.170 -1.481 0.000 0.295 21 I C -0.224 176.009 176.117 0.193 0.000 1.078 21 I CA -0.514 60.869 61.300 0.138 0.000 1.048 21 I CB 1.705 39.711 38.000 0.009 0.000 1.239 21 I HN -0.070 nan 8.210 nan 0.000 0.421 22 G N 5.868 114.699 108.800 0.053 0.000 2.695 22 G HA2 0.534 3.605 3.960 -1.481 0.000 0.290 22 G HA3 0.534 3.605 3.960 -1.481 0.000 0.290 22 G C -2.211 172.820 174.900 0.219 0.000 1.410 22 G CA -0.747 44.351 45.100 -0.004 0.000 0.844 22 G HN 0.542 nan 8.290 nan 0.000 0.478 23 L N 1.431 122.780 121.223 0.210 0.000 2.264 23 L HA 0.722 4.173 4.340 -1.481 0.000 0.289 23 L C 0.815 177.766 176.870 0.135 0.000 1.044 23 L CA -0.214 54.690 54.840 0.106 0.000 0.807 23 L CB 0.869 42.864 42.059 -0.107 0.000 1.192 23 L HN 0.685 nan 8.230 nan 0.000 0.425 24 G N 2.036 110.917 108.800 0.135 0.000 2.503 24 G HA2 0.417 3.488 3.960 -1.481 0.000 0.257 24 G HA3 0.417 3.488 3.960 -1.481 0.000 0.257 24 G C 0.370 175.376 174.900 0.176 0.000 1.214 24 G CA 0.281 45.476 45.100 0.158 0.000 0.839 24 G HN 0.801 nan 8.290 nan 0.000 0.559 25 T N -1.933 112.760 114.554 0.233 0.000 3.170 25 T HA 0.170 3.631 4.350 -1.481 0.000 0.288 25 T C -0.077 174.663 174.700 0.067 0.000 0.992 25 T CA -0.410 61.853 62.100 0.271 0.000 0.909 25 T CB -0.359 68.754 68.868 0.409 0.000 1.133 25 T HN 0.407 nan 8.240 nan 0.000 0.530 26 Y N 2.252 122.346 120.300 -0.344 0.000 2.319 26 Y HA 0.599 4.258 4.550 -1.484 0.000 0.328 26 Y C -0.098 175.536 175.900 -0.443 0.000 1.133 26 Y CA -0.393 57.291 58.100 -0.695 0.000 1.265 26 Y CB 0.974 38.813 38.460 -1.035 0.000 1.218 26 Y HN 0.236 nan 8.280 nan 0.000 0.508 27 S N 4.777 119.691 115.700 -1.310 0.000 2.543 27 S HA 0.176 3.757 4.470 -1.481 0.000 0.271 27 S C -1.456 172.628 174.600 -0.861 0.000 1.148 27 S CA -0.955 56.703 58.200 -0.902 0.000 0.914 27 S CB 0.873 63.738 63.200 -0.558 0.000 1.096 27 S HN 0.821 nan 8.310 nan 0.000 0.471 28 E N 4.141 124.044 120.200 -0.495 0.000 2.498 28 E HA 0.079 3.541 4.350 -1.481 0.000 0.252 28 E C -1.708 174.797 176.600 -0.158 0.000 1.025 28 E CA -1.361 54.897 56.400 -0.237 0.000 0.938 28 E CB 0.620 30.294 29.700 -0.043 0.000 0.947 28 E HN 0.276 nan 8.360 nan 0.000 0.478 29 P HA -0.281 nan 4.420 nan 0.000 0.214 29 P C 0.880 178.167 177.300 -0.022 0.000 1.169 29 P CA 2.086 65.154 63.100 -0.053 0.000 0.908 29 P CB 0.020 31.708 31.700 -0.019 0.000 0.791 30 K N -0.137 120.257 120.400 -0.010 0.000 2.211 30 K HA -0.095 3.337 4.320 -1.481 0.000 0.204 30 K C 1.485 178.085 176.600 -0.000 0.000 1.047 30 K CA 2.145 58.433 56.287 0.001 0.000 0.935 30 K CB -0.790 31.715 32.500 0.008 0.000 0.728 30 K HN 0.205 nan 8.250 nan 0.000 0.452 31 S N -0.437 115.259 115.700 -0.008 0.000 2.593 31 S HA 0.130 3.711 4.470 -1.481 0.000 0.236 31 S C -0.187 174.411 174.600 -0.002 0.000 0.991 31 S CA -0.772 57.425 58.200 -0.004 0.000 0.963 31 S CB 0.461 63.658 63.200 -0.004 0.000 0.865 31 S HN 0.143 nan 8.310 nan 0.000 0.488 32 T N 5.359 119.912 114.554 -0.002 0.000 2.791 32 T HA 0.519 3.980 4.350 -1.481 0.000 0.288 32 T C -2.777 171.939 174.700 0.027 0.000 0.999 32 T CA -1.242 60.874 62.100 0.027 0.000 0.952 32 T CB 1.645 70.534 68.868 0.037 0.000 0.938 32 T HN 0.215 nan 8.240 nan 0.000 0.444 33 P HA 0.205 nan 4.420 nan 0.000 0.269 33 P C -0.431 176.869 177.300 -0.001 0.000 1.209 33 P CA -0.622 62.483 63.100 0.010 0.000 0.776 33 P CB 0.723 32.425 31.700 0.004 0.000 0.876 34 K N 1.144 121.543 120.400 -0.002 0.000 2.382 34 K HA 0.269 3.700 4.320 -1.481 0.000 0.275 34 K C 1.528 178.107 176.600 -0.036 0.000 1.009 34 K CA 0.804 57.089 56.287 -0.005 0.000 0.970 34 K CB -0.402 32.108 32.500 0.017 0.000 0.934 34 K HN 0.889 nan 8.250 nan 0.000 0.479 35 G N 1.103 109.862 108.800 -0.068 0.000 2.217 35 G HA2 -0.363 2.708 3.960 -1.481 0.000 0.246 35 G HA3 -0.363 2.708 3.960 -1.481 0.000 0.246 35 G C 1.100 175.893 174.900 -0.178 0.000 0.990 35 G CA 0.724 45.761 45.100 -0.105 0.000 0.627 35 G HN 0.639 nan 8.290 nan 0.000 0.522 36 A N -0.248 122.453 122.820 -0.197 0.000 1.933 36 A HA 0.088 3.519 4.320 -1.481 0.000 0.218 36 A C 2.717 179.863 177.584 -0.729 0.000 1.175 36 A CA 2.618 54.461 52.037 -0.324 0.000 0.628 36 A CB -1.141 17.761 19.000 -0.164 0.000 0.814 36 A HN 1.545 nan 8.150 nan 0.000 0.444 37 C N -0.709 118.152 119.300 -0.730 0.000 2.453 37 C HA 0.119 3.690 4.460 -1.481 0.000 0.277 37 C C 3.148 177.834 174.990 -0.507 0.000 1.262 37 C CA 1.221 59.715 59.018 -0.874 0.000 1.718 37 C CB -1.325 26.217 27.740 -0.330 0.000 2.031 37 C HN 0.679 nan 8.230 nan 0.000 0.480 38 A N -0.073 122.545 122.820 -0.335 0.000 1.883 38 A HA -0.158 3.274 4.320 -1.481 0.000 0.217 38 A C 2.316 179.769 177.584 -0.217 0.000 1.186 38 A CA 2.741 54.640 52.037 -0.230 0.000 0.624 38 A CB -1.452 17.443 19.000 -0.175 0.000 0.822 38 A HN 0.635 nan 8.150 nan 0.000 0.444 39 T N 0.124 114.536 114.554 -0.236 0.000 2.746 39 T HA -0.113 3.348 4.350 -1.481 0.000 0.267 39 T C 2.250 176.827 174.700 -0.204 0.000 1.039 39 T CA 1.729 63.716 62.100 -0.189 0.000 1.142 39 T CB -0.328 68.439 68.868 -0.169 0.000 0.866 39 T HN 0.503 nan 8.240 nan 0.000 0.444 40 S N 0.852 116.364 115.700 -0.314 0.000 2.368 40 S HA -0.070 3.511 4.470 -1.481 0.000 0.225 40 S C 2.321 176.805 174.600 -0.193 0.000 1.030 40 S CA 0.747 58.791 58.200 -0.259 0.000 0.999 40 S CB -0.466 62.500 63.200 -0.389 0.000 0.844 40 S HN 0.282 nan 8.310 nan 0.000 0.459 41 V N 2.128 121.929 119.914 -0.188 0.000 2.343 41 V HA -0.184 3.048 4.120 -1.481 0.000 0.247 41 V C 2.278 178.310 176.094 -0.102 0.000 1.051 41 V CA 1.576 63.804 62.300 -0.120 0.000 1.036 41 V CB -0.540 31.230 31.823 -0.088 0.000 0.654 41 V HN 0.438 nan 8.190 nan 0.000 0.451 42 K N -0.278 120.060 120.400 -0.104 0.000 2.057 42 K HA -0.118 3.313 4.320 -1.481 0.000 0.207 42 K C 2.078 178.636 176.600 -0.070 0.000 1.049 42 K CA 1.342 57.585 56.287 -0.075 0.000 0.931 42 K CB -0.373 32.083 32.500 -0.073 0.000 0.714 42 K HN 0.342 nan 8.250 nan 0.000 0.440 43 V N 1.383 121.244 119.914 -0.088 0.000 2.427 43 V HA -0.225 3.007 4.120 -1.481 0.000 0.248 43 V C 2.359 178.400 176.094 -0.087 0.000 1.051 43 V CA 1.921 64.177 62.300 -0.073 0.000 1.048 43 V CB -0.594 31.186 31.823 -0.070 0.000 0.666 43 V HN 0.337 nan 8.190 nan 0.000 0.456 44 A N 0.056 122.774 122.820 -0.170 0.000 1.877 44 A HA -0.189 3.242 4.320 -1.481 0.000 0.216 44 A C 2.181 179.737 177.584 -0.047 0.000 1.186 44 A CA 1.979 53.834 52.037 -0.302 0.000 0.620 44 A CB -0.541 18.094 19.000 -0.608 0.000 0.822 44 A HN 0.500 nan 8.150 nan 0.000 0.443 45 I N -0.219 120.334 120.570 -0.027 0.000 2.226 45 I HA -0.223 3.058 4.170 -1.481 0.000 0.245 45 I C 1.774 177.894 176.117 0.004 0.000 1.100 45 I CA 1.408 62.724 61.300 0.026 0.000 1.374 45 I CB -0.420 37.593 38.000 0.022 0.000 1.057 45 I HN 0.253 nan 8.210 nan 0.000 0.413 46 D N 0.344 120.736 120.400 -0.012 0.000 2.178 46 D HA -0.134 3.617 4.640 -1.481 0.000 0.201 46 D C 2.184 178.473 176.300 -0.018 0.000 0.980 46 D CA 1.434 55.428 54.000 -0.009 0.000 0.842 46 D CB -0.214 40.580 40.800 -0.010 0.000 0.948 46 D HN 0.280 nan 8.370 nan 0.000 0.472 47 T N -1.141 113.392 114.554 -0.035 0.000 2.904 47 T HA 0.118 3.580 4.350 -1.481 0.000 0.267 47 T C 1.571 176.085 174.700 -0.310 0.000 1.059 47 T CA 1.482 63.533 62.100 -0.083 0.000 1.137 47 T CB 0.237 69.102 68.868 -0.006 0.000 0.879 47 T HN 0.366 nan 8.240 nan 0.000 0.467 48 G N -0.723 107.866 108.800 -0.351 0.000 2.559 48 G HA2 -0.090 2.982 3.960 -1.481 0.000 0.202 48 G HA3 -0.090 2.982 3.960 -1.481 0.000 0.202 48 G C -0.195 174.495 174.900 -0.349 0.000 0.992 48 G CA -0.806 44.024 45.100 -0.450 0.000 0.764 48 G HN 0.394 nan 8.290 nan 0.000 0.525 49 Y N 1.086 121.133 120.300 -0.421 0.000 2.497 49 Y HA 0.585 4.237 4.550 -1.496 0.000 0.334 49 Y C 1.644 177.620 175.900 0.126 0.000 1.199 49 Y CA 0.043 58.142 58.100 -0.001 0.000 1.425 49 Y CB 0.721 39.195 38.460 0.023 0.000 1.291 49 Y HN -0.039 nan 8.280 nan 0.000 0.562 50 R N 1.005 121.749 120.500 0.407 0.000 2.566 50 R HA 0.084 3.536 4.340 -1.481 0.000 0.388 50 R C -0.907 175.632 176.300 0.398 0.000 0.989 50 R CA -0.144 56.140 56.100 0.307 0.000 1.164 50 R CB 0.057 30.475 30.300 0.198 0.000 1.459 50 R HN 0.806 nan 8.270 nan 0.000 0.553 51 H N 0.313 119.588 119.070 0.343 0.000 2.689 51 H HA 0.446 4.241 4.556 -1.270 0.000 0.346 51 H C -0.995 174.554 175.328 0.367 0.000 1.037 51 H CA -0.677 55.589 56.048 0.363 0.000 1.234 51 H CB 1.293 31.203 29.762 0.248 0.000 1.572 51 H HN -0.175 nan 8.280 nan 0.000 0.524 52 I N 4.310 125.317 120.570 0.730 0.000 2.498 52 I HA 0.128 3.409 4.170 -1.481 0.000 0.290 52 I C -0.550 175.891 176.117 0.540 0.000 1.032 52 I CA -0.534 61.076 61.300 0.517 0.000 1.073 52 I CB 1.552 39.823 38.000 0.453 0.000 1.251 52 I HN 0.746 nan 8.210 nan 0.000 0.426 53 D N 4.002 124.621 120.400 0.365 0.000 2.303 53 D HA 0.683 4.434 4.640 -1.481 0.000 0.236 53 D C -0.005 176.488 176.300 0.321 0.000 1.068 53 D CA -0.098 54.068 54.000 0.277 0.000 0.830 53 D CB 1.591 42.546 40.800 0.258 0.000 1.109 53 D HN 0.776 nan 8.370 nan 0.000 0.496 54 G N 1.477 110.397 108.800 0.201 0.000 3.022 54 G HA2 0.837 3.909 3.960 -1.481 0.000 0.284 54 G HA3 0.837 3.909 3.960 -1.481 0.000 0.284 54 G C -1.543 173.306 174.900 -0.086 0.000 1.375 54 G CA -0.607 44.672 45.100 0.300 0.000 0.902 54 G HN 0.755 nan 8.290 nan 0.000 0.538 55 A N -1.744 120.882 122.820 -0.324 0.000 2.565 55 A HA 0.527 3.958 4.320 -1.481 0.000 0.298 55 A C -0.216 177.230 177.584 -0.229 0.000 1.062 55 A CA -0.382 51.365 52.037 -0.482 0.000 0.723 55 A CB 0.475 18.761 19.000 -1.189 0.000 1.282 55 A HN 1.271 nan 8.150 nan 0.000 0.400 56 Y N 2.740 122.986 120.300 -0.091 0.000 2.207 56 Y HA -0.223 3.437 4.550 -1.484 0.000 0.287 56 Y C 1.905 177.793 175.900 -0.020 0.000 1.156 56 Y CA 2.757 60.856 58.100 -0.003 0.000 1.182 56 Y CB -0.033 38.454 38.460 0.045 0.000 0.979 56 Y HN 0.699 nan 8.280 nan 0.000 0.521 57 I N -3.010 117.503 120.570 -0.094 0.000 3.176 57 I HA -0.201 3.080 4.170 -1.481 0.000 0.275 57 I C 1.237 177.403 176.117 0.082 0.000 1.298 57 I CA 1.020 62.241 61.300 -0.131 0.000 1.445 57 I CB -0.898 36.884 38.000 -0.363 0.000 1.075 57 I HN 0.191 nan 8.210 nan 0.000 0.482 58 Y N 1.693 121.986 120.300 -0.012 0.000 2.583 58 Y HA -0.012 3.647 4.550 -1.486 0.000 0.293 58 Y C 1.059 176.949 175.900 -0.017 0.000 1.157 58 Y CA -0.162 57.985 58.100 0.079 0.000 1.315 58 Y CB -0.078 38.465 38.460 0.137 0.000 1.021 58 Y HN 0.379 nan 8.280 nan 0.000 0.536 59 Q N -0.240 119.579 119.800 0.032 0.000 2.362 59 Q HA -0.278 3.174 4.340 -1.481 0.000 0.220 59 Q C -0.093 175.932 176.000 0.042 0.000 0.713 59 Q CA 1.017 56.793 55.803 -0.044 0.000 1.345 59 Q CB -1.757 26.984 28.738 0.005 0.000 1.570 59 Q HN 0.645 nan 8.270 nan 0.000 0.701 60 N N -0.811 117.911 118.700 0.037 0.000 2.241 60 N HA 0.121 3.972 4.740 -1.481 0.000 0.238 60 N C 0.652 176.068 175.510 -0.156 0.000 1.244 60 N CA 0.183 53.179 53.050 -0.090 0.000 0.880 60 N CB 0.320 38.784 38.487 -0.038 0.000 1.179 60 N HN 0.274 nan 8.380 nan 0.000 0.513 61 E N 0.799 120.988 120.200 -0.018 0.000 2.204 61 E HA -0.244 3.218 4.350 -1.481 0.000 0.195 61 E C 1.404 177.977 176.600 -0.045 0.000 0.990 61 E CA 1.166 57.572 56.400 0.011 0.000 0.821 61 E CB -0.079 29.687 29.700 0.111 0.000 0.750 61 E HN 0.624 nan 8.360 nan 0.000 0.477 62 H N -0.551 118.508 119.070 -0.020 0.000 2.462 62 H HA 0.009 3.678 4.556 -1.479 0.000 0.292 62 H C 1.435 176.734 175.328 -0.049 0.000 1.049 62 H CA 1.081 57.111 56.048 -0.030 0.000 1.334 62 H CB -0.148 29.605 29.762 -0.016 0.000 1.404 62 H HN 0.272 nan 8.280 nan 0.000 0.544 63 E N 0.805 120.603 120.200 -0.670 0.000 2.107 63 E HA -0.051 3.410 4.350 -1.481 0.000 0.191 63 E C 2.506 178.969 176.600 -0.229 0.000 0.982 63 E CA 0.900 57.053 56.400 -0.411 0.000 0.809 63 E CB 0.290 29.725 29.700 -0.441 0.000 0.756 63 E HN 0.233 nan 8.360 nan 0.000 0.459 64 V N 0.794 120.589 119.914 -0.198 0.000 2.295 64 V HA -0.208 3.024 4.120 -1.481 0.000 0.246 64 V C 2.367 178.352 176.094 -0.182 0.000 1.049 64 V CA 2.061 64.270 62.300 -0.152 0.000 1.024 64 V CB -0.927 30.819 31.823 -0.129 0.000 0.648 64 V HN 0.396 nan 8.190 nan 0.000 0.447 65 G N -0.918 107.766 108.800 -0.194 0.000 2.422 65 G HA2 -0.288 2.783 3.960 -1.481 0.000 0.218 65 G HA3 -0.288 2.783 3.960 -1.481 0.000 0.218 65 G C 1.520 176.352 174.900 -0.115 0.000 1.146 65 G CA 0.925 45.921 45.100 -0.173 0.000 0.769 65 G HN 0.579 nan 8.290 nan 0.000 0.547 66 E N 0.454 120.598 120.200 -0.093 0.000 2.058 66 E HA -0.108 3.353 4.350 -1.481 0.000 0.194 66 E C 2.756 179.311 176.600 -0.075 0.000 0.997 66 E CA 1.130 57.489 56.400 -0.068 0.000 0.801 66 E CB -0.234 29.430 29.700 -0.060 0.000 0.746 66 E HN 0.348 nan 8.360 nan 0.000 0.450 67 A N 1.008 123.772 122.820 -0.092 0.000 1.873 67 A HA -0.132 3.300 4.320 -1.481 0.000 0.215 67 A C 2.194 179.739 177.584 -0.065 0.000 1.186 67 A CA 1.263 53.251 52.037 -0.081 0.000 0.616 67 A CB -0.626 18.317 19.000 -0.095 0.000 0.823 67 A HN 0.324 nan 8.150 nan 0.000 0.442 68 I N -0.762 119.763 120.570 -0.074 0.000 2.163 68 I HA -0.301 2.980 4.170 -1.481 0.000 0.243 68 I C 2.810 178.893 176.117 -0.056 0.000 1.085 68 I CA 1.555 62.818 61.300 -0.061 0.000 1.347 68 I CB -0.346 37.599 38.000 -0.091 0.000 1.044 68 I HN 0.302 nan 8.210 nan 0.000 0.408 69 R N 0.307 120.767 120.500 -0.067 0.000 2.096 69 R HA -0.207 3.244 4.340 -1.481 0.000 0.235 69 R C 2.229 178.506 176.300 -0.038 0.000 1.127 69 R CA 1.489 57.556 56.100 -0.054 0.000 0.968 69 R CB -0.322 29.944 30.300 -0.057 0.000 0.861 69 R HN 0.448 nan 8.270 nan 0.000 0.440 70 E N 0.856 121.033 120.200 -0.039 0.000 2.110 70 E HA -0.180 3.282 4.350 -1.481 0.000 0.193 70 E C 1.488 178.073 176.600 -0.024 0.000 0.988 70 E CA 1.036 57.418 56.400 -0.031 0.000 0.804 70 E CB 0.266 29.945 29.700 -0.035 0.000 0.745 70 E HN 0.017 nan 8.360 nan 0.000 0.458 71 K N 0.380 120.766 120.400 -0.024 0.000 2.148 71 K HA -0.055 3.377 4.320 -1.481 0.000 0.204 71 K C 2.095 178.691 176.600 -0.007 0.000 1.050 71 K CA 0.715 56.993 56.287 -0.014 0.000 0.942 71 K CB -0.151 32.344 32.500 -0.009 0.000 0.724 71 K HN 0.334 nan 8.250 nan 0.000 0.446 72 I N 0.659 121.222 120.570 -0.012 0.000 2.286 72 I HA -0.198 3.083 4.170 -1.481 0.000 0.245 72 I C 2.329 178.442 176.117 -0.007 0.000 1.104 72 I CA 0.856 62.152 61.300 -0.007 0.000 1.397 72 I CB -0.303 37.689 38.000 -0.013 0.000 1.072 72 I HN -0.000 nan 8.210 nan 0.000 0.417 73 A N 0.530 123.343 122.820 -0.012 0.000 1.908 73 A HA -0.227 3.204 4.320 -1.481 0.000 0.218 73 A C 2.154 179.734 177.584 -0.007 0.000 1.181 73 A CA 1.663 53.694 52.037 -0.010 0.000 0.627 73 A CB -0.567 18.424 19.000 -0.014 0.000 0.818 73 A HN 0.448 nan 8.150 nan 0.000 0.445 74 E N -1.800 118.396 120.200 -0.007 0.000 2.274 74 E HA 0.133 3.595 4.350 -1.481 0.000 0.194 74 E C 1.205 177.805 176.600 -0.001 0.000 0.996 74 E CA 0.411 56.808 56.400 -0.005 0.000 0.840 74 E CB -0.174 29.523 29.700 -0.006 0.000 0.772 74 E HN 0.809 nan 8.360 nan 0.000 0.491 75 G N 1.922 110.723 108.800 0.001 0.000 2.131 75 G HA2 -0.295 2.776 3.960 -1.481 0.000 0.223 75 G HA3 -0.295 2.776 3.960 -1.481 0.000 0.223 75 G C 0.946 175.851 174.900 0.008 0.000 0.990 75 G CA 0.584 45.687 45.100 0.005 0.000 0.671 75 G HN 0.153 nan 8.290 nan 0.000 0.521 76 K N 0.451 120.855 120.400 0.008 0.000 2.103 76 K HA 0.315 3.747 4.320 -1.481 0.000 0.204 76 K C 1.194 177.806 176.600 0.019 0.000 1.052 76 K CA 2.067 58.361 56.287 0.012 0.000 0.945 76 K CB -0.018 32.487 32.500 0.009 0.000 0.722 76 K HN 1.380 nan 8.250 nan 0.000 0.443 77 V N -2.571 117.355 119.914 0.019 0.000 3.188 77 V HA 0.581 3.812 4.120 -1.481 0.000 0.305 77 V C -0.974 175.135 176.094 0.024 0.000 1.232 77 V CA -1.386 60.930 62.300 0.027 0.000 1.043 77 V CB 1.871 33.717 31.823 0.037 0.000 1.068 77 V HN -0.006 nan 8.190 nan 0.000 0.439 78 R N 0.130 120.649 120.500 0.031 0.000 2.643 78 R HA 0.581 4.033 4.340 -1.481 0.000 0.272 78 R C 0.991 177.315 176.300 0.040 0.000 0.995 78 R CA -0.858 55.261 56.100 0.031 0.000 1.032 78 R CB 1.264 31.584 30.300 0.034 0.000 1.126 78 R HN 0.848 nan 8.270 nan 0.000 0.505 79 R N 1.981 122.504 120.500 0.038 0.000 2.117 79 R HA -0.212 3.239 4.340 -1.481 0.000 0.243 79 R C 1.444 177.796 176.300 0.087 0.000 1.143 79 R CA 2.389 58.513 56.100 0.039 0.000 0.968 79 R CB -0.238 30.087 30.300 0.041 0.000 0.863 79 R HN 0.815 nan 8.270 nan 0.000 0.444 80 E N -0.868 119.396 120.200 0.106 0.000 2.338 80 E HA -0.167 3.294 4.350 -1.481 0.000 0.197 80 E C 0.514 177.178 176.600 0.106 0.000 1.007 80 E CA 1.262 57.735 56.400 0.122 0.000 0.849 80 E CB -0.101 29.651 29.700 0.086 0.000 0.774 80 E HN 0.383 nan 8.360 nan 0.000 0.506 81 D N 0.581 121.033 120.400 0.087 0.000 2.323 81 D HA 0.069 3.820 4.640 -1.481 0.000 0.209 81 D C 0.526 176.897 176.300 0.119 0.000 0.973 81 D CA 0.381 54.432 54.000 0.085 0.000 0.874 81 D CB 0.403 41.240 40.800 0.063 0.000 0.930 81 D HN 0.192 nan 8.370 nan 0.000 0.521 82 I N 0.760 121.406 120.570 0.127 0.000 2.437 82 I HA 0.226 3.507 4.170 -1.481 0.000 0.298 82 I C -0.429 175.818 176.117 0.217 0.000 0.984 82 I CA -0.784 60.617 61.300 0.167 0.000 1.214 82 I CB 1.128 39.196 38.000 0.113 0.000 1.365 82 I HN -0.224 nan 8.210 nan 0.000 0.469 83 F N 7.796 127.814 119.950 0.113 0.000 2.403 83 F HA 0.392 4.853 4.527 -0.109 0.000 0.355 83 F C -1.097 174.781 175.800 0.130 0.000 1.119 83 F CA -0.717 57.321 58.000 0.064 0.000 1.007 83 F CB 0.845 39.809 39.000 -0.060 0.000 1.194 83 F HN 0.332 nan 8.300 nan 0.000 0.443 84 Y N 6.483 126.679 120.300 -0.172 0.000 2.364 84 Y HA 0.542 4.205 4.550 -1.478 0.000 0.340 84 Y C -1.157 174.676 175.900 -0.112 0.000 0.975 84 Y CA -1.511 56.579 58.100 -0.018 0.000 1.089 84 Y CB 1.231 39.664 38.460 -0.045 0.000 1.192 84 Y HN 0.762 nan 8.280 nan 0.000 0.454 85 C N 6.220 125.047 119.300 -0.788 0.000 2.298 85 C HA 0.934 4.506 4.460 -1.481 0.000 0.323 85 C C 0.396 174.929 174.990 -0.762 0.000 1.284 85 C CA 0.112 58.823 59.018 -0.511 0.000 1.577 85 C CB -0.767 26.975 27.740 0.004 0.000 2.249 85 C HN 1.099 nan 8.230 nan 0.000 0.497 86 G N 4.317 112.934 108.800 -0.304 0.000 2.597 86 G HA2 0.733 3.805 3.960 -1.481 0.000 0.317 86 G HA3 0.733 3.805 3.960 -1.481 0.000 0.317 86 G C -1.591 173.340 174.900 0.052 0.000 1.230 86 G CA -0.551 44.560 45.100 0.018 0.000 0.996 86 G HN 0.817 nan 8.290 nan 0.000 0.490 87 K N -0.376 120.035 120.400 0.018 0.000 2.464 87 K HA 0.387 3.819 4.320 -1.481 0.000 0.253 87 K C -1.679 174.817 176.600 -0.172 0.000 0.933 87 K CA -0.873 55.301 56.287 -0.189 0.000 0.801 87 K CB 2.915 35.364 32.500 -0.085 0.000 1.271 87 K HN 0.291 nan 8.250 nan 0.000 0.430 88 L N 3.443 124.461 121.223 -0.342 0.000 2.268 88 L HA 0.291 3.743 4.340 -1.481 0.000 0.289 88 L C -0.411 176.544 176.870 0.142 0.000 1.064 88 L CA -0.186 54.599 54.840 -0.092 0.000 0.824 88 L CB 0.277 42.218 42.059 -0.196 0.000 1.202 88 L HN 0.646 nan 8.230 nan 0.000 0.433 89 W N 4.983 126.247 121.300 -0.060 0.000 2.126 89 W HA 0.229 3.999 4.660 -1.484 0.000 0.346 89 W C 0.992 177.280 176.519 -0.385 0.000 1.279 89 W CA -0.255 56.993 57.345 -0.161 0.000 1.259 89 W CB 1.321 30.695 29.460 -0.143 0.000 1.133 89 W HN 0.787 nan 8.180 nan 0.000 0.592 90 A N 1.532 123.225 122.820 -1.877 0.000 2.042 90 A HA -0.279 3.152 4.320 -1.481 0.000 0.222 90 A C 1.733 178.514 177.584 -1.339 0.000 1.167 90 A CA 2.551 53.302 52.037 -2.144 0.000 0.649 90 A CB -1.301 15.919 19.000 -2.968 0.000 0.809 90 A HN 0.690 nan 8.150 nan 0.000 0.457 91 T N -3.283 110.780 114.554 -0.820 0.000 3.169 91 T HA 0.118 3.579 4.350 -1.481 0.000 0.250 91 T C 0.568 175.147 174.700 -0.202 0.000 1.111 91 T CA 0.532 62.452 62.100 -0.299 0.000 1.010 91 T CB -0.368 68.501 68.868 0.003 0.000 0.984 91 T HN 0.520 nan 8.240 nan 0.000 0.537 92 N N 0.537 119.094 118.700 -0.238 0.000 2.451 92 N HA 0.145 3.997 4.740 -1.481 0.000 0.271 92 N C 0.027 175.578 175.510 0.070 0.000 1.410 92 N CA -0.172 52.847 53.050 -0.051 0.000 0.884 92 N CB 0.383 38.889 38.487 0.033 0.000 1.332 92 N HN 0.571 nan 8.380 nan 0.000 0.498 93 H N -0.337 118.660 119.070 -0.123 0.000 2.551 93 H HA 0.134 3.801 4.556 -1.482 0.000 0.266 93 H C 0.568 175.879 175.328 -0.029 0.000 0.964 93 H CA -0.131 55.870 56.048 -0.078 0.000 1.180 93 H CB 0.914 30.613 29.762 -0.105 0.000 1.408 93 H HN -0.069 nan 8.280 nan 0.000 0.563 94 V N 3.229 123.185 119.914 0.070 0.000 2.540 94 V HA -0.082 3.149 4.120 -1.481 0.000 0.297 94 V C -1.238 174.886 176.094 0.051 0.000 1.024 94 V CA -0.644 61.689 62.300 0.056 0.000 1.105 94 V CB 1.126 32.955 31.823 0.009 0.000 0.938 94 V HN 0.177 nan 8.190 nan 0.000 0.482 95 P HA -0.218 nan 4.420 nan 0.000 0.219 95 P C 1.350 178.663 177.300 0.023 0.000 1.161 95 P CA 1.351 64.472 63.100 0.035 0.000 0.909 95 P CB 0.231 31.953 31.700 0.037 0.000 0.793 96 E N -1.731 118.482 120.200 0.021 0.000 2.265 96 E HA -0.106 3.356 4.350 -1.481 0.000 0.196 96 E C 1.859 178.463 176.600 0.007 0.000 0.996 96 E CA 1.090 57.497 56.400 0.011 0.000 0.832 96 E CB -0.784 28.923 29.700 0.012 0.000 0.756 96 E HN 0.358 nan 8.360 nan 0.000 0.491 97 M N -0.758 118.849 119.600 0.012 0.000 2.514 97 M HA -0.009 3.583 4.480 -1.481 0.000 0.258 97 M C 1.691 178.004 176.300 0.021 0.000 1.119 97 M CA 0.200 55.505 55.300 0.009 0.000 1.111 97 M CB 0.367 32.969 32.600 0.004 0.000 1.390 97 M HN -0.008 nan 8.290 nan 0.000 0.475 98 V N 0.803 120.737 119.914 0.033 0.000 2.233 98 V HA -0.321 2.911 4.120 -1.481 0.000 0.247 98 V C 2.383 178.501 176.094 0.040 0.000 1.050 98 V CA 2.292 64.626 62.300 0.056 0.000 1.010 98 V CB -0.818 31.030 31.823 0.042 0.000 0.637 98 V HN 0.500 nan 8.190 nan 0.000 0.444 99 R N 0.556 121.055 120.500 -0.002 0.000 2.081 99 R HA -0.144 3.308 4.340 -1.481 0.000 0.235 99 R C -0.104 176.168 176.300 -0.047 0.000 1.131 99 R CA 1.907 57.985 56.100 -0.036 0.000 0.960 99 R CB -1.276 28.998 30.300 -0.043 0.000 0.856 99 R HN 0.430 nan 8.270 nan 0.000 0.436 100 P HA -0.040 nan 4.420 nan 0.000 0.220 100 P C 0.668 177.934 177.300 -0.058 0.000 1.148 100 P CA 1.413 64.487 63.100 -0.044 0.000 0.803 100 P CB 0.089 31.769 31.700 -0.032 0.000 0.782 101 T N -0.306 114.229 114.554 -0.031 0.000 2.857 101 T HA -0.095 3.367 4.350 -1.481 0.000 0.266 101 T C 1.604 176.278 174.700 -0.044 0.000 1.048 101 T CA 0.809 62.891 62.100 -0.029 0.000 1.139 101 T CB -0.758 68.143 68.868 0.054 0.000 0.874 101 T HN 0.015 nan 8.240 nan 0.000 0.455 102 L N 1.613 122.790 121.223 -0.076 0.000 2.072 102 L HA 0.050 3.502 4.340 -1.481 0.000 0.205 102 L C 2.187 178.931 176.870 -0.210 0.000 1.079 102 L CA 1.746 56.414 54.840 -0.287 0.000 0.752 102 L CB -0.703 41.055 42.059 -0.502 0.000 0.906 102 L HN 0.215 nan 8.230 nan 0.000 0.436 103 E N -0.479 119.634 120.200 -0.145 0.000 2.118 103 E HA -0.284 3.178 4.350 -1.481 0.000 0.195 103 E C 2.254 178.794 176.600 -0.100 0.000 0.992 103 E CA 1.222 57.555 56.400 -0.111 0.000 0.804 103 E CB -0.247 29.403 29.700 -0.083 0.000 0.741 103 E HN 0.476 nan 8.360 nan 0.000 0.458 104 R N 0.557 120.987 120.500 -0.117 0.000 2.081 104 R HA -0.116 3.335 4.340 -1.481 0.000 0.235 104 R C 2.167 178.405 176.300 -0.104 0.000 1.131 104 R CA 1.671 57.690 56.100 -0.134 0.000 0.960 104 R CB -0.203 29.953 30.300 -0.239 0.000 0.856 104 R HN 0.035 nan 8.270 nan 0.000 0.436 105 T N 1.330 115.826 114.554 -0.097 0.000 2.788 105 T HA -0.048 3.413 4.350 -1.481 0.000 0.268 105 T C 1.710 176.402 174.700 -0.013 0.000 1.044 105 T CA 1.143 63.248 62.100 0.008 0.000 1.139 105 T CB -0.034 68.872 68.868 0.063 0.000 0.867 105 T HN 0.184 nan 8.240 nan 0.000 0.454 106 L N 0.191 121.373 121.223 -0.067 0.000 2.093 106 L HA -0.031 3.421 4.340 -1.481 0.000 0.208 106 L C 2.801 179.638 176.870 -0.055 0.000 1.085 106 L CA 1.282 56.078 54.840 -0.074 0.000 0.755 106 L CB -0.409 41.597 42.059 -0.088 0.000 0.904 106 L HN 0.149 nan 8.230 nan 0.000 0.435 107 R N -0.728 119.747 120.500 -0.041 0.000 2.090 107 R HA -0.079 3.372 4.340 -1.481 0.000 0.228 107 R C 2.240 178.539 176.300 -0.001 0.000 1.110 107 R CA 0.848 56.933 56.100 -0.025 0.000 0.973 107 R CB -0.264 30.021 30.300 -0.025 0.000 0.869 107 R HN 0.161 nan 8.270 nan 0.000 0.440 108 V N 1.253 121.184 119.914 0.028 0.000 2.358 108 V HA -0.185 3.046 4.120 -1.481 0.000 0.246 108 V C 2.145 178.261 176.094 0.037 0.000 1.047 108 V CA 1.545 63.893 62.300 0.080 0.000 1.035 108 V CB -0.285 31.653 31.823 0.191 0.000 0.658 108 V HN 0.272 nan 8.190 nan 0.000 0.452 109 L N -1.140 120.071 121.223 -0.021 0.000 2.240 109 L HA -0.025 3.427 4.340 -1.481 0.000 0.211 109 L C 1.206 178.023 176.870 -0.089 0.000 1.106 109 L CA 0.745 55.525 54.840 -0.099 0.000 0.793 109 L CB -0.345 41.602 42.059 -0.186 0.000 0.927 109 L HN 0.392 nan 8.230 nan 0.000 0.446 110 Q N 0.116 119.877 119.800 -0.064 0.000 2.481 110 Q HA -0.155 3.297 4.340 -1.481 0.000 0.283 110 Q C -0.881 175.071 176.000 -0.081 0.000 1.292 110 Q CA 0.273 56.042 55.803 -0.057 0.000 0.819 110 Q CB -1.528 27.185 28.738 -0.042 0.000 1.202 110 Q HN 0.401 nan 8.270 nan 0.000 0.446 111 L N -1.140 120.020 121.223 -0.105 0.000 2.333 111 L HA 0.382 3.834 4.340 -1.481 0.000 0.263 111 L C 0.819 177.622 176.870 -0.111 0.000 1.014 111 L CA -1.002 53.755 54.840 -0.139 0.000 0.820 111 L CB 1.324 43.248 42.059 -0.226 0.000 1.352 111 L HN -0.070 nan 8.230 nan 0.000 0.421 112 D N -0.069 120.280 120.400 -0.086 0.000 2.224 112 D HA -0.011 3.741 4.640 -1.481 0.000 0.205 112 D C -0.584 175.772 176.300 0.093 0.000 0.965 112 D CA 1.565 55.580 54.000 0.024 0.000 0.852 112 D CB 0.201 41.080 40.800 0.131 0.000 0.947 112 D HN 0.420 nan 8.370 nan 0.000 0.494 113 Y N -2.335 117.924 120.300 -0.068 0.000 2.677 113 Y HA 0.463 4.115 4.550 -1.496 0.000 0.334 113 Y C -1.081 174.777 175.900 -0.069 0.000 1.196 113 Y CA -1.701 56.348 58.100 -0.086 0.000 1.059 113 Y CB 0.822 39.230 38.460 -0.087 0.000 1.315 113 Y HN -0.228 nan 8.280 nan 0.000 0.455 114 V N -1.380 118.537 119.914 0.004 0.000 2.769 114 V HA 0.542 3.774 4.120 -1.481 0.000 0.312 114 V C -0.489 175.627 176.094 0.038 0.000 1.058 114 V CA -0.432 61.850 62.300 -0.030 0.000 0.952 114 V CB 1.905 33.748 31.823 0.033 0.000 1.019 114 V HN 0.939 nan 8.190 nan 0.000 0.445 115 D N 1.383 121.682 120.400 -0.168 0.000 2.194 115 D HA 0.200 3.951 4.640 -1.481 0.000 0.204 115 D C 0.057 176.111 176.300 -0.410 0.000 0.964 115 D CA 1.192 54.968 54.000 -0.373 0.000 0.846 115 D CB 0.230 40.435 40.800 -0.993 0.000 0.962 115 D HN 0.454 nan 8.370 nan 0.000 0.490 116 L N -0.350 120.660 121.223 -0.354 0.000 2.464 116 L HA 0.438 3.890 4.340 -1.481 0.000 0.266 116 L C -2.176 174.717 176.870 0.039 0.000 0.965 116 L CA -1.084 53.690 54.840 -0.109 0.000 0.833 116 L CB 1.745 43.802 42.059 -0.003 0.000 1.296 116 L HN -0.159 nan 8.230 nan 0.000 0.405 117 Y N 5.732 125.985 120.300 -0.079 0.000 2.361 117 Y HA 0.769 4.426 4.550 -1.490 0.000 0.337 117 Y C -0.770 175.116 175.900 -0.024 0.000 0.965 117 Y CA -1.245 56.818 58.100 -0.061 0.000 1.091 117 Y CB 1.558 39.975 38.460 -0.073 0.000 1.182 117 Y HN 0.613 nan 8.280 nan 0.000 0.450 118 I N 3.645 124.039 120.570 -0.293 0.000 2.730 118 I HA 0.576 3.857 4.170 -1.481 0.000 0.298 118 I C -1.099 174.854 176.117 -0.273 0.000 1.089 118 I CA -1.202 59.978 61.300 -0.200 0.000 1.041 118 I CB 2.493 40.454 38.000 -0.066 0.000 1.235 118 I HN 0.473 nan 8.210 nan 0.000 0.423 119 I N 3.591 124.065 120.570 -0.160 0.000 2.494 119 I HA 0.024 3.305 4.170 -1.481 0.000 0.289 119 I C 1.352 177.481 176.117 0.020 0.000 1.106 119 I CA 0.403 61.648 61.300 -0.092 0.000 1.369 119 I CB 0.751 38.724 38.000 -0.044 0.000 1.410 119 I HN 0.859 nan 8.210 nan 0.000 0.523 120 E N 5.541 125.784 120.200 0.072 0.000 2.058 120 E HA -0.157 3.305 4.350 -1.481 0.000 0.194 120 E C 0.129 176.842 176.600 0.189 0.000 0.997 120 E CA 1.153 57.648 56.400 0.158 0.000 0.801 120 E CB 0.389 30.262 29.700 0.289 0.000 0.746 120 E HN 0.567 nan 8.360 nan 0.000 0.450 121 V N -3.866 116.109 119.914 0.100 0.000 3.012 121 V HA 0.320 3.551 4.120 -1.481 0.000 0.307 121 V C -2.352 173.703 176.094 -0.064 0.000 1.166 121 V CA -1.517 60.771 62.300 -0.020 0.000 0.974 121 V CB 1.805 33.462 31.823 -0.277 0.000 1.040 121 V HN -0.093 nan 8.190 nan 0.000 0.428 122 P HA 0.035 nan 4.420 nan 0.000 0.234 122 P C 0.309 177.356 177.300 -0.422 0.000 1.167 122 P CA 0.579 63.379 63.100 -0.500 0.000 0.763 122 P CB 0.147 31.249 31.700 -0.996 0.000 0.835 123 M N 0.274 119.519 119.600 -0.592 0.000 2.274 123 M HA 0.461 4.052 4.480 -1.481 0.000 0.344 123 M C 0.325 176.114 176.300 -0.852 0.000 1.161 123 M CA -0.554 54.180 55.300 -0.943 0.000 1.126 123 M CB 1.225 32.988 32.600 -1.395 0.000 1.522 123 M HN -0.182 nan 8.290 nan 0.000 0.461 124 A N 2.549 125.085 122.820 -0.474 0.000 2.318 124 A HA 0.869 4.300 4.320 -1.481 0.000 0.324 124 A C -1.275 176.352 177.584 0.072 0.000 1.170 124 A CA -0.553 51.301 52.037 -0.305 0.000 0.810 124 A CB 0.437 19.497 19.000 0.099 0.000 1.198 124 A HN 0.597 nan 8.150 nan 0.000 0.484 125 F N 0.471 120.237 119.950 -0.307 0.000 2.572 125 F HA 0.491 4.131 4.527 -1.478 0.000 0.342 125 F C 0.832 176.608 175.800 -0.039 0.000 1.064 125 F CA -1.818 56.134 58.000 -0.080 0.000 1.008 125 F CB 1.189 40.094 39.000 -0.158 0.000 1.303 125 F HN 0.618 nan 8.300 nan 0.000 0.492 126 K N 2.911 123.479 120.400 0.279 0.000 2.437 126 K HA 0.079 3.510 4.320 -1.481 0.000 0.277 126 K C -2.523 174.093 176.600 0.028 0.000 1.073 126 K CA -0.998 55.370 56.287 0.135 0.000 1.105 126 K CB -0.017 32.571 32.500 0.146 0.000 0.881 126 K HN 0.134 nan 8.250 nan 0.000 0.475 127 P HA 0.089 nan 4.420 nan 0.000 0.265 127 P C -0.331 176.961 177.300 -0.013 0.000 1.193 127 P CA 0.088 63.130 63.100 -0.098 0.000 0.765 127 P CB 1.149 32.745 31.700 -0.173 0.000 0.823 128 G N 2.042 110.850 108.800 0.013 0.000 2.324 128 G HA2 0.079 3.151 3.960 -1.481 0.000 0.293 128 G HA3 0.079 3.151 3.960 -1.481 0.000 0.293 128 G C -0.527 174.409 174.900 0.060 0.000 1.297 128 G CA -0.460 44.662 45.100 0.038 0.000 0.853 128 G HN 0.441 nan 8.290 nan 0.000 0.535 129 D N -0.783 119.656 120.400 0.065 0.000 2.349 129 D HA 0.047 3.799 4.640 -1.481 0.000 0.224 129 D C 0.468 176.831 176.300 0.104 0.000 1.029 129 D CA 0.308 54.357 54.000 0.082 0.000 0.879 129 D CB 0.856 41.697 40.800 0.069 0.000 0.906 129 D HN 0.275 nan 8.370 nan 0.000 0.528 130 E N 1.123 121.389 120.200 0.110 0.000 2.014 130 E HA 0.203 3.664 4.350 -1.481 0.000 0.275 130 E C 1.144 177.841 176.600 0.162 0.000 0.997 130 E CA -0.383 56.099 56.400 0.137 0.000 0.804 130 E CB 0.371 30.149 29.700 0.129 0.000 1.090 130 E HN 0.064 nan 8.360 nan 0.000 0.401 131 I N 3.430 124.064 120.570 0.105 0.000 2.315 131 I HA -0.253 3.028 4.170 -1.481 0.000 0.251 131 I C 0.083 176.148 176.117 -0.086 0.000 1.125 131 I CA 1.133 62.396 61.300 -0.061 0.000 1.392 131 I CB -0.140 37.601 38.000 -0.431 0.000 1.065 131 I HN 0.495 nan 8.210 nan 0.000 0.424 132 Y N 1.261 121.823 120.300 0.437 0.000 2.787 132 Y HA 0.343 4.004 4.550 -1.482 0.000 0.352 132 Y C -2.314 173.736 175.900 0.250 0.000 1.027 132 Y CA -2.895 55.529 58.100 0.540 0.000 1.219 132 Y CB 0.187 38.959 38.460 0.520 0.000 1.110 132 Y HN -0.066 nan 8.280 nan 0.000 0.614 133 P HA 0.258 nan 4.420 nan 0.000 0.276 133 P C -0.495 176.796 177.300 -0.015 0.000 1.253 133 P CA -0.085 63.099 63.100 0.139 0.000 0.766 133 P CB 1.075 32.872 31.700 0.161 0.000 0.845 134 R N 2.370 122.796 120.500 -0.123 0.000 2.651 134 R HA 0.248 3.699 4.340 -1.481 0.000 0.278 134 R C 0.113 176.325 176.300 -0.147 0.000 1.010 134 R CA -0.664 55.286 56.100 -0.249 0.000 0.896 134 R CB 1.849 31.841 30.300 -0.512 0.000 1.211 134 R HN 0.470 nan 8.270 nan 0.000 0.456 135 D N 0.766 121.089 120.400 -0.129 0.000 2.206 135 D HA -0.035 3.717 4.640 -1.481 0.000 0.272 135 D C 0.710 176.961 176.300 -0.080 0.000 1.196 135 D CA 0.058 54.010 54.000 -0.081 0.000 1.012 135 D CB 0.413 41.174 40.800 -0.064 0.000 1.139 135 D HN 0.506 nan 8.370 nan 0.000 0.522 136 E N -0.818 119.348 120.200 -0.057 0.000 2.028 136 E HA -0.111 3.350 4.350 -1.481 0.000 0.190 136 E C 1.808 178.376 176.600 -0.054 0.000 0.984 136 E CA 0.883 57.255 56.400 -0.047 0.000 0.800 136 E CB -0.324 29.357 29.700 -0.032 0.000 0.758 136 E HN 0.335 nan 8.360 nan 0.000 0.448 137 N N 0.184 118.852 118.700 -0.052 0.000 2.348 137 N HA -0.106 3.745 4.740 -1.481 0.000 0.185 137 N C 1.223 176.692 175.510 -0.068 0.000 1.019 137 N CA 1.403 54.424 53.050 -0.048 0.000 0.880 137 N CB 0.241 38.705 38.487 -0.039 0.000 0.965 137 N HN 0.410 nan 8.380 nan 0.000 0.437 138 G N 0.744 109.480 108.800 -0.106 0.000 2.148 138 G HA2 -0.264 2.808 3.960 -1.481 0.000 0.203 138 G HA3 -0.264 2.808 3.960 -1.481 0.000 0.203 138 G C 0.005 174.770 174.900 -0.226 0.000 0.993 138 G CA -0.019 44.981 45.100 -0.167 0.000 0.661 138 G HN 0.442 nan 8.290 nan 0.000 0.518 139 K N -0.129 120.175 120.400 -0.160 0.000 2.295 139 K HA 0.358 3.789 4.320 -1.481 0.000 0.270 139 K C -0.140 176.332 176.600 -0.213 0.000 1.011 139 K CA -0.746 55.466 56.287 -0.125 0.000 0.953 139 K CB 0.320 32.772 32.500 -0.081 0.000 0.956 139 K HN 0.140 nan 8.250 nan 0.000 0.477 140 W N 4.929 126.119 121.300 -0.184 0.000 2.311 140 W HA 0.212 3.984 4.660 -1.480 0.000 0.310 140 W C -0.321 175.900 176.519 -0.498 0.000 1.274 140 W CA -0.495 56.691 57.345 -0.265 0.000 1.215 140 W CB 0.428 29.772 29.460 -0.193 0.000 1.227 140 W HN 0.303 nan 8.180 nan 0.000 0.523 141 L N 5.606 126.782 121.223 -0.078 0.000 2.283 141 L HA 0.293 3.745 4.340 -1.481 0.000 0.287 141 L C 0.053 176.997 176.870 0.124 0.000 1.073 141 L CA -0.540 54.274 54.840 -0.044 0.000 0.822 141 L CB -0.341 41.734 42.059 0.026 0.000 1.186 141 L HN 0.475 nan 8.230 nan 0.000 0.436 142 Y N 1.241 121.587 120.300 0.076 0.000 2.534 142 Y HA 0.442 4.104 4.550 -1.480 0.000 0.338 142 Y C 0.041 176.075 175.900 0.222 0.000 1.279 142 Y CA -1.028 57.160 58.100 0.147 0.000 1.436 142 Y CB 1.513 40.020 38.460 0.078 0.000 1.573 142 Y HN 0.463 nan 8.280 nan 0.000 0.567 143 H N -0.163 119.096 119.070 0.315 0.000 3.079 143 H HA 0.214 3.882 4.556 -1.481 0.000 0.356 143 H C -1.330 174.076 175.328 0.130 0.000 1.221 143 H CA -1.089 55.063 56.048 0.173 0.000 1.185 143 H CB 1.540 31.388 29.762 0.143 0.000 1.882 143 H HN 0.427 nan 8.280 nan 0.000 0.543 144 K N 2.641 122.879 120.400 -0.269 0.000 2.379 144 K HA 0.261 3.693 4.320 -1.481 0.000 0.284 144 K C -0.599 176.024 176.600 0.039 0.000 1.044 144 K CA -0.049 56.167 56.287 -0.118 0.000 0.974 144 K CB 0.418 32.812 32.500 -0.178 0.000 0.962 144 K HN 0.550 nan 8.250 nan 0.000 0.474 145 S N 3.119 118.874 115.700 0.091 0.000 2.601 145 S HA 0.173 3.754 4.470 -1.481 0.000 0.271 145 S C -0.114 174.520 174.600 0.056 0.000 1.305 145 S CA -0.717 57.548 58.200 0.108 0.000 1.022 145 S CB 0.724 63.979 63.200 0.091 0.000 0.940 145 S HN 0.723 nan 8.310 nan 0.000 0.525 146 N N 1.796 120.530 118.700 0.058 0.000 2.751 146 N HA 0.177 4.028 4.740 -1.481 0.000 0.234 146 N C 0.357 175.890 175.510 0.039 0.000 1.403 146 N CA -0.130 52.945 53.050 0.041 0.000 0.747 146 N CB -0.129 38.390 38.487 0.053 0.000 1.326 146 N HN 0.482 nan 8.380 nan 0.000 0.532 147 L N -0.158 121.075 121.223 0.017 0.000 2.081 147 L HA -0.208 3.243 4.340 -1.481 0.000 0.212 147 L C 2.048 178.979 176.870 0.102 0.000 1.080 147 L CA 1.306 56.170 54.840 0.039 0.000 0.754 147 L CB -0.330 41.739 42.059 0.016 0.000 0.893 147 L HN 0.477 nan 8.230 nan 0.000 0.433 148 C N -0.408 118.940 119.300 0.079 0.000 2.429 148 C HA -0.131 3.440 4.460 -1.481 0.000 0.277 148 C C 3.147 178.224 174.990 0.145 0.000 1.262 148 C CA 0.717 59.804 59.018 0.114 0.000 1.733 148 C CB -0.997 26.782 27.740 0.066 0.000 2.010 148 C HN 0.627 nan 8.230 nan 0.000 0.483 149 A N 0.123 123.001 122.820 0.097 0.000 1.898 149 A HA -0.160 3.271 4.320 -1.481 0.000 0.216 149 A C 2.192 179.828 177.584 0.086 0.000 1.181 149 A CA 2.433 54.519 52.037 0.082 0.000 0.620 149 A CB -1.100 17.938 19.000 0.063 0.000 0.819 149 A HN 0.553 nan 8.150 nan 0.000 0.442 150 T N -1.366 113.239 114.554 0.085 0.000 2.788 150 T HA -0.184 3.277 4.350 -1.481 0.000 0.268 150 T C 1.611 176.367 174.700 0.094 0.000 1.044 150 T CA 1.131 63.264 62.100 0.054 0.000 1.139 150 T CB -0.330 68.521 68.868 -0.029 0.000 0.867 150 T HN 0.686 nan 8.240 nan 0.000 0.454 151 W N 2.082 123.366 121.300 -0.028 0.000 2.388 151 W HA -0.100 3.666 4.660 -1.489 0.000 0.294 151 W C 1.888 178.414 176.519 0.011 0.000 1.212 151 W CA 1.088 58.424 57.345 -0.014 0.000 1.271 151 W CB -0.082 29.375 29.460 -0.005 0.000 1.126 151 W HN 0.412 nan 8.180 nan 0.000 0.535 152 E N 0.252 120.500 120.200 0.080 0.000 2.110 152 E HA -0.197 3.265 4.350 -1.481 0.000 0.193 152 E C 2.317 178.868 176.600 -0.082 0.000 0.988 152 E CA 1.329 57.725 56.400 -0.007 0.000 0.804 152 E CB -0.385 29.344 29.700 0.048 0.000 0.745 152 E HN 0.226 nan 8.360 nan 0.000 0.458 153 A N 1.003 123.788 122.820 -0.060 0.000 1.969 153 A HA -0.140 3.291 4.320 -1.481 0.000 0.218 153 A C 2.124 179.635 177.584 -0.122 0.000 1.169 153 A CA 0.999 52.998 52.037 -0.062 0.000 0.635 153 A CB -0.207 18.780 19.000 -0.022 0.000 0.810 153 A HN 0.111 nan 8.150 nan 0.000 0.445 154 M N -0.467 118.998 119.600 -0.226 0.000 2.156 154 M HA -0.105 3.487 4.480 -1.481 0.000 0.264 154 M C 1.889 177.957 176.300 -0.387 0.000 1.067 154 M CA 1.356 56.463 55.300 -0.323 0.000 1.131 154 M CB -1.302 30.953 32.600 -0.574 0.000 1.368 154 M HN 0.526 nan 8.290 nan 0.000 0.416 155 E N 0.512 120.436 120.200 -0.460 0.000 2.118 155 E HA -0.155 3.306 4.350 -1.481 0.000 0.195 155 E C 2.026 178.566 176.600 -0.099 0.000 0.992 155 E CA 1.321 57.581 56.400 -0.233 0.000 0.804 155 E CB -0.145 29.506 29.700 -0.082 0.000 0.741 155 E HN 0.498 nan 8.360 nan 0.000 0.458 156 A N 0.620 123.382 122.820 -0.097 0.000 1.972 156 A HA -0.175 3.256 4.320 -1.481 0.000 0.219 156 A C 2.348 179.883 177.584 -0.081 0.000 1.169 156 A CA 0.999 53.001 52.037 -0.058 0.000 0.635 156 A CB -0.655 18.316 19.000 -0.049 0.000 0.810 156 A HN 0.351 nan 8.150 nan 0.000 0.446 157 C N -0.839 118.390 119.300 -0.118 0.000 2.435 157 C HA -0.020 3.552 4.460 -1.481 0.000 0.279 157 C C 2.642 177.544 174.990 -0.147 0.000 1.321 157 C CA 1.306 60.249 59.018 -0.125 0.000 1.752 157 C CB -0.921 26.740 27.740 -0.131 0.000 1.959 157 C HN 0.759 nan 8.230 nan 0.000 0.500 158 K N 0.939 121.217 120.400 -0.204 0.000 2.103 158 K HA -0.120 3.311 4.320 -1.481 0.000 0.204 158 K C 1.388 177.889 176.600 -0.165 0.000 1.052 158 K CA 1.549 57.684 56.287 -0.253 0.000 0.945 158 K CB -0.194 31.999 32.500 -0.513 0.000 0.722 158 K HN 0.316 nan 8.250 nan 0.000 0.443 159 D N 0.601 120.948 120.400 -0.088 0.000 2.218 159 D HA -0.132 3.620 4.640 -1.481 0.000 0.204 159 D C 1.495 177.772 176.300 -0.040 0.000 0.976 159 D CA 1.274 55.266 54.000 -0.012 0.000 0.853 159 D CB -0.012 40.806 40.800 0.030 0.000 0.939 159 D HN 0.392 nan 8.370 nan 0.000 0.481 160 A N -0.449 122.336 122.820 -0.060 0.000 2.208 160 A HA 0.393 3.824 4.320 -1.481 0.000 0.209 160 A C 1.794 179.339 177.584 -0.065 0.000 1.161 160 A CA 1.099 53.102 52.037 -0.056 0.000 0.782 160 A CB -0.081 18.885 19.000 -0.057 0.000 0.816 160 A HN 0.244 nan 8.150 nan 0.000 0.477 161 G N -1.104 107.645 108.800 -0.085 0.000 2.141 161 G HA2 -0.240 2.832 3.960 -1.481 0.000 0.242 161 G HA3 -0.240 2.832 3.960 -1.481 0.000 0.242 161 G C 0.665 175.513 174.900 -0.086 0.000 0.982 161 G CA 0.422 45.462 45.100 -0.100 0.000 0.662 161 G HN 0.464 nan 8.290 nan 0.000 0.527 162 L N -0.667 120.510 121.223 -0.077 0.000 2.492 162 L HA 0.497 3.948 4.340 -1.481 0.000 0.223 162 L C 1.049 177.898 176.870 -0.035 0.000 1.132 162 L CA 0.729 55.538 54.840 -0.052 0.000 0.850 162 L CB 0.494 42.493 42.059 -0.101 0.000 0.966 162 L HN 0.340 nan 8.230 nan 0.000 0.454 163 V N -1.145 118.728 119.914 -0.069 0.000 3.000 163 V HA 0.175 3.406 4.120 -1.481 0.000 0.300 163 V C -0.036 176.000 176.094 -0.097 0.000 1.251 163 V CA -0.679 61.592 62.300 -0.050 0.000 0.972 163 V CB 2.316 34.083 31.823 -0.094 0.000 1.065 163 V HN 0.086 nan 8.190 nan 0.000 0.431 164 K N 2.419 122.776 120.400 -0.072 0.000 2.166 164 K HA 0.334 3.765 4.320 -1.481 0.000 0.201 164 K C 0.337 176.887 176.600 -0.084 0.000 1.052 164 K CA 0.872 57.095 56.287 -0.105 0.000 0.969 164 K CB 0.221 32.667 32.500 -0.091 0.000 0.761 164 K HN 0.627 nan 8.250 nan 0.000 0.459 165 S N 0.268 115.935 115.700 -0.054 0.000 2.548 165 S HA 0.508 4.090 4.470 -1.481 0.000 0.286 165 S C -0.961 173.638 174.600 -0.001 0.000 1.098 165 S CA -0.856 57.337 58.200 -0.011 0.000 0.930 165 S CB 1.838 65.079 63.200 0.068 0.000 1.070 165 S HN 0.035 nan 8.310 nan 0.000 0.480 166 L N 1.564 122.801 121.223 0.023 0.000 2.342 166 L HA 0.924 4.376 4.340 -1.481 0.000 0.271 166 L C 0.560 177.562 176.870 0.220 0.000 1.008 166 L CA -0.487 54.383 54.840 0.051 0.000 0.818 166 L CB 1.972 43.950 42.059 -0.134 0.000 1.296 166 L HN 0.862 nan 8.230 nan 0.000 0.427 167 G N 0.844 109.777 108.800 0.222 0.000 2.706 167 G HA2 0.708 3.780 3.960 -1.481 0.000 0.307 167 G HA3 0.708 3.780 3.960 -1.481 0.000 0.307 167 G C -1.405 173.515 174.900 0.033 0.000 1.307 167 G CA -0.141 45.054 45.100 0.160 0.000 0.790 167 G HN 0.602 nan 8.290 nan 0.000 0.503 168 V N -3.388 116.430 119.914 -0.161 0.000 3.182 168 V HA 0.967 4.198 4.120 -1.481 0.000 0.308 168 V C -0.524 175.456 176.094 -0.190 0.000 1.240 168 V CA -0.507 61.544 62.300 -0.415 0.000 1.063 168 V CB 1.359 32.437 31.823 -1.243 0.000 1.076 168 V HN 1.520 nan 8.190 nan 0.000 0.446 169 S N 0.855 116.500 115.700 -0.091 0.000 2.536 169 S HA 0.554 4.136 4.470 -1.481 0.000 0.271 169 S C -0.191 174.633 174.600 0.373 0.000 1.134 169 S CA 0.038 58.347 58.200 0.181 0.000 0.897 169 S CB 1.061 64.382 63.200 0.202 0.000 1.094 169 S HN 1.344 nan 8.310 nan 0.000 0.473 170 N N 0.977 119.917 118.700 0.400 0.000 2.741 170 N HA -0.152 3.699 4.740 -1.481 0.000 0.250 170 N C -1.198 174.489 175.510 0.296 0.000 1.115 170 N CA 0.896 54.171 53.050 0.374 0.000 0.724 170 N CB -1.340 37.318 38.487 0.284 0.000 1.090 170 N HN 0.458 nan 8.380 nan 0.000 0.558 171 F N 1.686 121.662 119.950 0.044 0.000 2.404 171 F HA 0.288 3.931 4.527 -1.473 0.000 0.345 171 F C 1.344 177.156 175.800 0.020 0.000 1.110 171 F CA -1.084 56.906 58.000 -0.017 0.000 1.130 171 F CB 0.798 39.783 39.000 -0.026 0.000 1.129 171 F HN 0.079 nan 8.300 nan 0.000 0.500 172 N N 1.896 120.627 118.700 0.052 0.000 2.459 172 N HA 0.255 4.106 4.740 -1.481 0.000 0.280 172 N C 1.077 176.575 175.510 -0.019 0.000 1.251 172 N CA -0.682 52.384 53.050 0.026 0.000 0.983 172 N CB 0.371 38.818 38.487 -0.066 0.000 1.183 172 N HN 0.558 nan 8.380 nan 0.000 0.587 173 R N -0.338 120.049 120.500 -0.189 0.000 2.096 173 R HA -0.152 3.299 4.340 -1.481 0.000 0.240 173 R C 2.086 178.229 176.300 -0.263 0.000 1.139 173 R CA 1.483 57.356 56.100 -0.378 0.000 0.952 173 R CB -0.204 29.557 30.300 -0.898 0.000 0.854 173 R HN 0.709 nan 8.270 nan 0.000 0.436 174 R N 0.299 120.652 120.500 -0.245 0.000 2.073 174 R HA -0.174 3.278 4.340 -1.481 0.000 0.234 174 R C 2.248 178.485 176.300 -0.105 0.000 1.134 174 R CA 2.183 58.183 56.100 -0.167 0.000 0.952 174 R CB -0.127 30.079 30.300 -0.156 0.000 0.850 174 R HN 0.465 nan 8.270 nan 0.000 0.433 175 Q N 0.126 119.857 119.800 -0.115 0.000 2.167 175 Q HA -0.116 3.336 4.340 -1.481 0.000 0.202 175 Q C 2.252 178.306 176.000 0.090 0.000 0.970 175 Q CA 1.225 56.956 55.803 -0.121 0.000 0.855 175 Q CB -0.006 28.487 28.738 -0.408 0.000 0.911 175 Q HN 0.394 nan 8.270 nan 0.000 0.438 176 L N 0.524 121.840 121.223 0.156 0.000 2.056 176 L HA -0.188 3.264 4.340 -1.481 0.000 0.207 176 L C 2.101 178.997 176.870 0.043 0.000 1.078 176 L CA 1.214 56.150 54.840 0.160 0.000 0.749 176 L CB -0.235 41.991 42.059 0.278 0.000 0.901 176 L HN 0.264 nan 8.230 nan 0.000 0.433 177 E N -0.016 120.218 120.200 0.058 0.000 2.150 177 E HA -0.195 3.267 4.350 -1.481 0.000 0.193 177 E C 2.339 178.916 176.600 -0.037 0.000 0.985 177 E CA 0.752 57.164 56.400 0.020 0.000 0.814 177 E CB -0.025 29.694 29.700 0.030 0.000 0.752 177 E HN 0.446 nan 8.360 nan 0.000 0.466 178 L N 0.543 121.740 121.223 -0.042 0.000 2.042 178 L HA -0.226 3.226 4.340 -1.481 0.000 0.210 178 L C 2.323 179.145 176.870 -0.080 0.000 1.076 178 L CA 1.136 55.945 54.840 -0.051 0.000 0.749 178 L CB -0.308 41.721 42.059 -0.049 0.000 0.893 178 L HN 0.215 nan 8.230 nan 0.000 0.432 179 I N -0.844 119.642 120.570 -0.140 0.000 2.400 179 I HA -0.223 3.059 4.170 -1.481 0.000 0.248 179 I C 2.271 178.237 176.117 -0.252 0.000 1.109 179 I CA 0.808 61.939 61.300 -0.283 0.000 1.425 179 I CB -0.050 37.592 38.000 -0.597 0.000 1.094 179 I HN 0.183 nan 8.210 nan 0.000 0.425 180 L N 0.689 121.779 121.223 -0.221 0.000 2.201 180 L HA -0.136 3.315 4.340 -1.481 0.000 0.212 180 L C 1.438 178.235 176.870 -0.122 0.000 1.105 180 L CA 0.984 55.697 54.840 -0.210 0.000 0.775 180 L CB -0.439 41.432 42.059 -0.314 0.000 0.913 180 L HN 0.324 nan 8.230 nan 0.000 0.440 181 N N -0.147 118.504 118.700 -0.082 0.000 2.230 181 N HA 0.009 3.861 4.740 -1.481 0.000 0.202 181 N C 0.332 175.825 175.510 -0.027 0.000 1.119 181 N CA 0.112 53.138 53.050 -0.039 0.000 0.851 181 N CB 0.317 38.792 38.487 -0.020 0.000 0.990 181 N HN 0.252 nan 8.380 nan 0.000 0.497 182 K N 2.484 122.863 120.400 -0.035 0.000 2.447 182 K HA 0.114 3.545 4.320 -1.481 0.000 0.281 182 K C -2.482 174.124 176.600 0.010 0.000 1.031 182 K CA -1.083 55.200 56.287 -0.006 0.000 1.019 182 K CB 0.508 33.012 32.500 0.008 0.000 0.918 182 K HN -0.153 nan 8.250 nan 0.000 0.476 183 P HA 0.080 nan 4.420 nan 0.000 0.271 183 P C 0.028 177.342 177.300 0.023 0.000 1.220 183 P CA 0.410 63.519 63.100 0.015 0.000 0.768 183 P CB 0.978 32.686 31.700 0.013 0.000 0.848 184 G N 2.053 110.864 108.800 0.017 0.000 2.143 184 G HA2 -0.267 2.804 3.960 -1.481 0.000 0.249 184 G HA3 -0.267 2.804 3.960 -1.481 0.000 0.249 184 G C 0.002 174.918 174.900 0.027 0.000 0.981 184 G CA -0.305 44.805 45.100 0.017 0.000 0.665 184 G HN 0.604 nan 8.290 nan 0.000 0.528 185 L N 0.484 121.731 121.223 0.040 0.000 2.640 185 L HA 0.388 3.839 4.340 -1.481 0.000 0.280 185 L C 1.458 178.348 176.870 0.033 0.000 1.229 185 L CA 1.904 56.789 54.840 0.075 0.000 0.919 185 L CB 0.588 42.681 42.059 0.056 0.000 1.168 185 L HN 0.327 nan 8.230 nan 0.000 0.496 186 K N 2.810 123.224 120.400 0.022 0.000 2.240 186 K HA 0.132 3.564 4.320 -1.481 0.000 0.202 186 K C -0.330 176.112 176.600 -0.264 0.000 1.053 186 K CA 0.071 56.254 56.287 -0.173 0.000 0.973 186 K CB 0.213 32.532 32.500 -0.300 0.000 0.924 186 K HN 0.804 nan 8.250 nan 0.000 0.477 187 H N 1.582 120.747 119.070 0.159 0.000 2.587 187 H HA 0.178 3.847 4.556 -1.478 0.000 0.325 187 H C -1.072 174.467 175.328 0.352 0.000 1.012 187 H CA -0.939 55.215 56.048 0.177 0.000 1.213 187 H CB 1.418 31.228 29.762 0.080 0.000 1.431 187 H HN 0.094 nan 8.280 nan 0.000 0.492 188 K N 2.994 123.578 120.400 0.308 0.000 2.154 188 K HA 0.383 3.814 4.320 -1.481 0.000 0.264 188 K C -2.744 174.000 176.600 0.240 0.000 1.008 188 K CA -1.917 54.490 56.287 0.199 0.000 0.937 188 K CB 0.526 33.062 32.500 0.060 0.000 1.002 188 K HN 0.205 nan 8.250 nan 0.000 0.469 189 P HA -0.092 nan 4.420 nan 0.000 0.268 189 P C 0.354 177.691 177.300 0.062 0.000 1.204 189 P CA -0.404 62.731 63.100 0.058 0.000 0.768 189 P CB 0.834 32.386 31.700 -0.247 0.000 0.842 190 V N -0.008 119.967 119.914 0.102 0.000 3.643 190 V HA 0.301 3.532 4.120 -1.481 0.000 0.280 190 V C 0.406 176.539 176.094 0.064 0.000 1.351 190 V CA 0.484 62.831 62.300 0.078 0.000 1.073 190 V CB 0.155 32.037 31.823 0.098 0.000 0.863 190 V HN 0.503 nan 8.190 nan 0.000 0.436 191 S N 0.917 116.653 115.700 0.060 0.000 2.537 191 S HA 0.634 4.216 4.470 -1.481 0.000 0.270 191 S C -1.687 172.931 174.600 0.030 0.000 1.142 191 S CA -0.513 57.724 58.200 0.061 0.000 0.870 191 S CB 1.866 65.127 63.200 0.101 0.000 1.112 191 S HN 0.512 nan 8.310 nan 0.000 0.466 192 N N 2.652 121.383 118.700 0.051 0.000 2.504 192 N HA 0.254 4.106 4.740 -1.481 0.000 0.280 192 N C -1.334 174.247 175.510 0.118 0.000 1.052 192 N CA -0.310 52.773 53.050 0.055 0.000 0.887 192 N CB 1.758 40.288 38.487 0.072 0.000 1.323 192 N HN 0.729 nan 8.380 nan 0.000 0.509 193 Q N 3.290 123.187 119.800 0.160 0.000 2.349 193 Q HA 0.520 3.971 4.340 -1.481 0.000 0.254 193 Q C -0.713 175.480 176.000 0.322 0.000 0.980 193 Q CA -0.535 55.416 55.803 0.248 0.000 0.924 193 Q CB 0.596 29.509 28.738 0.292 0.000 1.209 193 Q HN 0.497 nan 8.270 nan 0.000 0.445 194 V N 0.248 120.252 119.914 0.149 0.000 3.160 194 V HA 0.515 3.747 4.120 -1.481 0.000 0.310 194 V C -0.580 175.070 176.094 -0.740 0.000 1.181 194 V CA -1.258 60.965 62.300 -0.129 0.000 1.047 194 V CB 1.728 33.580 31.823 0.047 0.000 1.068 194 V HN 0.815 nan 8.190 nan 0.000 0.441 195 E N 0.048 119.576 120.200 -1.120 0.000 2.376 195 E HA 0.391 3.852 4.350 -1.481 0.000 0.266 195 E C -1.112 175.343 176.600 -0.243 0.000 1.009 195 E CA -0.007 55.898 56.400 -0.824 0.000 0.902 195 E CB 0.824 30.231 29.700 -0.489 0.000 0.972 195 E HN 0.937 nan 8.360 nan 0.000 0.439 196 C N 6.953 126.182 119.300 -0.118 0.000 2.871 196 C HA 0.510 4.082 4.460 -1.481 0.000 0.378 196 C C -1.434 173.564 174.990 0.014 0.000 1.052 196 C CA -0.308 58.660 59.018 -0.083 0.000 1.250 196 C CB 0.529 28.263 27.740 -0.009 0.000 1.689 196 C HN 1.000 nan 8.230 nan 0.000 0.506 197 H N 2.181 121.383 119.070 0.220 0.000 2.876 197 H HA 0.290 3.956 4.556 -1.483 0.000 0.284 197 H C -2.876 172.565 175.328 0.188 0.000 1.445 197 H CA -0.940 55.233 56.048 0.208 0.000 1.141 197 H CB 0.291 30.150 29.762 0.162 0.000 1.816 197 H HN 0.095 nan 8.280 nan 0.000 0.511 198 P HA -0.105 nan 4.420 nan 0.000 0.218 198 P C 0.877 178.355 177.300 0.297 0.000 1.146 198 P CA 1.681 64.801 63.100 0.033 0.000 0.813 198 P CB -0.128 31.453 31.700 -0.198 0.000 0.778 199 Y N -4.148 116.385 120.300 0.389 0.000 2.523 199 Y HA 0.138 3.800 4.550 -1.479 0.000 0.279 199 Y C 0.645 176.657 175.900 0.186 0.000 1.139 199 Y CA -0.424 57.831 58.100 0.259 0.000 1.296 199 Y CB 0.322 38.935 38.460 0.254 0.000 1.045 199 Y HN -0.153 nan 8.280 nan 0.000 0.538 200 F N 0.888 120.823 119.950 -0.026 0.000 2.971 200 F HA 0.127 3.764 4.527 -1.484 0.000 0.373 200 F C 0.958 176.623 175.800 -0.225 0.000 1.288 200 F CA -0.990 56.879 58.000 -0.219 0.000 1.204 200 F CB 0.282 39.059 39.000 -0.371 0.000 1.852 200 F HN -0.154 nan 8.300 nan 0.000 0.624 201 T N -1.445 112.982 114.554 -0.211 0.000 3.113 201 T HA -0.066 3.396 4.350 -1.481 0.000 0.263 201 T C 0.699 175.300 174.700 -0.166 0.000 1.143 201 T CA 0.542 62.589 62.100 -0.090 0.000 1.090 201 T CB -0.195 68.688 68.868 0.025 0.000 0.922 201 T HN 0.519 nan 8.240 nan 0.000 0.521 202 Q N 0.547 120.128 119.800 -0.365 0.000 2.451 202 Q HA -0.121 3.331 4.340 -1.481 0.000 0.305 202 Q C -1.505 174.387 176.000 -0.179 0.000 1.345 202 Q CA 0.968 56.613 55.803 -0.263 0.000 0.854 202 Q CB -1.678 27.006 28.738 -0.091 0.000 1.162 202 Q HN 0.525 nan 8.270 nan 0.000 0.440 203 P HA -0.181 nan 4.420 nan 0.000 0.215 203 P C 1.057 178.240 177.300 -0.194 0.000 1.153 203 P CA 1.278 64.279 63.100 -0.164 0.000 0.853 203 P CB 0.130 31.734 31.700 -0.160 0.000 0.788 204 K N -1.019 119.191 120.400 -0.317 0.000 2.137 204 K HA -0.012 3.419 4.320 -1.481 0.000 0.202 204 K C 2.193 178.600 176.600 -0.322 0.000 1.052 204 K CA 0.496 56.471 56.287 -0.519 0.000 0.961 204 K CB -0.581 31.225 32.500 -1.158 0.000 0.741 204 K HN 0.022 nan 8.250 nan 0.000 0.452 205 L N 1.437 122.602 121.223 -0.097 0.000 2.141 205 L HA -0.079 3.372 4.340 -1.481 0.000 0.209 205 L C 1.935 178.913 176.870 0.180 0.000 1.094 205 L CA 1.180 56.156 54.840 0.227 0.000 0.763 205 L CB -0.350 41.860 42.059 0.252 0.000 0.908 205 L HN 0.070 nan 8.230 nan 0.000 0.437 206 L N -0.461 120.795 121.223 0.055 0.000 2.093 206 L HA -0.162 3.289 4.340 -1.481 0.000 0.208 206 L C 2.474 179.365 176.870 0.035 0.000 1.085 206 L CA 1.810 56.670 54.840 0.034 0.000 0.755 206 L CB -0.757 41.289 42.059 -0.021 0.000 0.904 206 L HN 0.297 nan 8.230 nan 0.000 0.435 207 K N -1.513 118.902 120.400 0.025 0.000 2.057 207 K HA -0.211 3.220 4.320 -1.481 0.000 0.206 207 K C 2.144 178.797 176.600 0.087 0.000 1.050 207 K CA 1.534 57.835 56.287 0.023 0.000 0.935 207 K CB -0.341 32.154 32.500 -0.008 0.000 0.715 207 K HN 0.313 nan 8.250 nan 0.000 0.439 208 F N 1.181 121.152 119.950 0.034 0.000 2.102 208 F HA -0.241 3.398 4.527 -1.480 0.000 0.298 208 F C 2.078 177.938 175.800 0.100 0.000 1.105 208 F CA 1.232 59.291 58.000 0.098 0.000 1.239 208 F CB -0.591 38.552 39.000 0.238 0.000 0.991 208 F HN 0.076 nan 8.300 nan 0.000 0.474 209 C N 0.484 119.827 119.300 0.072 0.000 2.429 209 C HA -0.204 3.367 4.460 -1.481 0.000 0.277 209 C C 2.725 177.664 174.990 -0.084 0.000 1.262 209 C CA 1.349 60.351 59.018 -0.027 0.000 1.733 209 C CB -1.308 26.474 27.740 0.069 0.000 2.010 209 C HN 0.549 nan 8.230 nan 0.000 0.483 210 Q N -0.050 119.714 119.800 -0.061 0.000 2.170 210 Q HA -0.263 3.188 4.340 -1.481 0.000 0.203 210 Q C 2.239 178.159 176.000 -0.133 0.000 0.976 210 Q CA 1.311 57.070 55.803 -0.074 0.000 0.858 210 Q CB -0.311 28.394 28.738 -0.054 0.000 0.907 210 Q HN 0.726 nan 8.270 nan 0.000 0.433 211 Q N 0.035 119.704 119.800 -0.220 0.000 2.135 211 Q HA -0.182 3.269 4.340 -1.481 0.000 0.204 211 Q C 0.873 176.590 176.000 -0.472 0.000 0.981 211 Q CA 1.070 56.659 55.803 -0.356 0.000 0.856 211 Q CB 0.229 28.683 28.738 -0.473 0.000 0.902 211 Q HN 0.514 nan 8.270 nan 0.000 0.425 212 H N 0.094 119.003 119.070 -0.268 0.000 2.505 212 H HA 0.106 3.773 4.556 -1.483 0.000 0.289 212 H C -0.469 174.778 175.328 -0.135 0.000 1.052 212 H CA 0.231 56.146 56.048 -0.223 0.000 1.156 212 H CB 0.560 30.126 29.762 -0.326 0.000 1.507 212 H HN 0.328 nan 8.280 nan 0.000 0.548 213 D N 0.768 121.149 120.400 -0.032 0.000 2.772 213 D HA -0.184 3.567 4.640 -1.481 0.000 0.233 213 D C -0.030 176.271 176.300 0.001 0.000 1.143 213 D CA 0.577 54.568 54.000 -0.014 0.000 0.700 213 D CB -1.494 39.306 40.800 -0.000 0.000 1.076 213 D HN 0.464 nan 8.370 nan 0.000 0.430 214 I N 0.621 121.187 120.570 -0.006 0.000 2.354 214 I HA 0.204 3.485 4.170 -1.481 0.000 0.292 214 I C 0.680 176.804 176.117 0.012 0.000 0.989 214 I CA -0.885 60.418 61.300 0.005 0.000 1.188 214 I CB 1.913 39.910 38.000 -0.004 0.000 1.342 214 I HN -0.303 nan 8.210 nan 0.000 0.457 215 V N 7.420 127.348 119.914 0.024 0.000 2.498 215 V HA 0.298 3.529 4.120 -1.481 0.000 0.279 215 V C 0.398 176.517 176.094 0.043 0.000 1.048 215 V CA -0.372 61.943 62.300 0.025 0.000 0.967 215 V CB 1.521 33.358 31.823 0.024 0.000 0.988 215 V HN 0.473 nan 8.190 nan 0.000 0.473 216 I N 3.849 124.442 120.570 0.039 0.000 2.365 216 I HA 0.236 3.518 4.170 -1.481 0.000 0.291 216 I C 0.418 176.575 176.117 0.067 0.000 1.004 216 I CA 0.144 61.478 61.300 0.056 0.000 1.311 216 I CB 1.461 39.487 38.000 0.044 0.000 1.401 216 I HN 0.563 nan 8.210 nan 0.000 0.491 217 T N 6.121 120.737 114.554 0.103 0.000 2.749 217 T HA 0.449 3.911 4.350 -1.481 0.000 0.287 217 T C 0.052 174.835 174.700 0.138 0.000 0.970 217 T CA -0.470 61.711 62.100 0.135 0.000 0.980 217 T CB 1.190 70.173 68.868 0.191 0.000 0.924 217 T HN 0.657 nan 8.240 nan 0.000 0.456 218 A N 4.375 127.268 122.820 0.121 0.000 2.343 218 A HA 0.568 4.000 4.320 -1.481 0.000 0.305 218 A C -0.181 177.528 177.584 0.209 0.000 1.308 218 A CA -0.658 51.446 52.037 0.112 0.000 0.949 218 A CB -0.451 18.605 19.000 0.093 0.000 1.148 218 A HN 0.814 nan 8.150 nan 0.000 0.545 219 Y N 0.986 121.390 120.300 0.173 0.000 2.326 219 Y HA 0.528 4.186 4.550 -1.488 0.000 0.324 219 Y C 0.672 176.697 175.900 0.207 0.000 1.291 219 Y CA -1.268 56.940 58.100 0.181 0.000 1.348 219 Y CB 0.251 38.826 38.460 0.191 0.000 1.294 219 Y HN 0.710 nan 8.280 nan 0.000 0.525 220 S N 1.458 117.481 115.700 0.537 0.000 3.559 220 S HA -0.132 3.449 4.470 -1.481 0.000 0.369 220 S C -1.591 173.195 174.600 0.310 0.000 0.987 220 S CA 0.677 59.110 58.200 0.389 0.000 1.187 220 S CB -1.266 62.243 63.200 0.514 0.000 0.914 220 S HN 0.866 nan 8.310 nan 0.000 0.480 221 P HA -0.025 nan 4.420 nan 0.000 0.225 221 P C 0.781 178.160 177.300 0.132 0.000 1.148 221 P CA 0.820 64.050 63.100 0.216 0.000 0.779 221 P CB 0.030 31.827 31.700 0.163 0.000 0.780 222 L N -1.802 119.445 121.223 0.041 0.000 2.769 222 L HA 0.394 3.846 4.340 -1.481 0.000 0.240 222 L C 1.346 178.083 176.870 -0.222 0.000 1.163 222 L CA 0.416 55.217 54.840 -0.065 0.000 0.962 222 L CB -0.418 41.612 42.059 -0.047 0.000 1.258 222 L HN 0.058 nan 8.230 nan 0.000 0.513 223 G N 0.929 109.545 108.800 -0.306 0.000 2.141 223 G HA2 -0.304 2.767 3.960 -1.481 0.000 0.242 223 G HA3 -0.304 2.767 3.960 -1.481 0.000 0.242 223 G C 0.363 174.809 174.900 -0.757 0.000 0.982 223 G CA 0.623 45.306 45.100 -0.694 0.000 0.662 223 G HN 0.630 nan 8.290 nan 0.000 0.527 224 T N -4.098 110.255 114.554 -0.335 0.000 0.541 224 T HA 0.060 3.521 4.350 -1.481 0.000 0.774 224 T C 1.442 175.980 174.700 -0.270 0.000 0.992 224 T CA 1.287 63.239 62.100 -0.247 0.000 4.077 224 T CB -1.338 67.324 68.868 -0.343 0.000 2.303 224 T HN 2.055 nan 8.240 nan 0.000 0.398 225 S N 0.702 116.291 115.700 -0.185 0.000 2.561 225 S HA 0.094 3.675 4.470 -1.481 0.000 0.225 225 S C 1.217 175.676 174.600 -0.235 0.000 0.977 225 S CA 0.771 58.876 58.200 -0.157 0.000 0.926 225 S CB -0.693 62.478 63.200 -0.048 0.000 0.769 225 S HN 1.203 nan 8.310 nan 0.000 0.533 226 R N 0.778 121.057 120.500 -0.369 0.000 3.651 226 R HA -0.113 3.339 4.340 -1.481 0.000 0.292 226 R C -0.708 175.401 176.300 -0.318 0.000 1.161 226 R CA 0.643 56.523 56.100 -0.367 0.000 0.787 226 R CB -2.535 27.602 30.300 -0.272 0.000 1.249 226 R HN 0.530 nan 8.270 nan 0.000 0.476 227 N N 1.927 120.384 118.700 -0.406 0.000 2.416 227 N HA 0.040 3.891 4.740 -1.481 0.000 0.265 227 N C -1.060 174.247 175.510 -0.338 0.000 1.195 227 N CA -1.668 51.212 53.050 -0.284 0.000 0.943 227 N CB 0.952 39.355 38.487 -0.140 0.000 1.115 227 N HN 0.040 nan 8.380 nan 0.000 0.481 228 P HA -0.145 nan 4.420 nan 0.000 0.222 228 P C 1.479 178.745 177.300 -0.058 0.000 1.142 228 P CA 0.930 63.960 63.100 -0.115 0.000 0.788 228 P CB 0.337 32.001 31.700 -0.060 0.000 0.767 229 I N -1.135 119.435 120.570 -0.000 0.000 2.567 229 I HA -0.134 3.147 4.170 -1.481 0.000 0.257 229 I C 1.989 178.239 176.117 0.222 0.000 1.184 229 I CA 1.370 62.742 61.300 0.121 0.000 1.451 229 I CB -0.412 37.708 38.000 0.201 0.000 1.089 229 I HN 0.218 nan 8.210 nan 0.000 0.441 230 W N -1.301 119.995 121.300 -0.007 0.000 1.262 230 W HA 0.392 4.162 4.660 -1.483 0.000 0.190 230 W C -0.754 175.767 176.519 0.004 0.000 0.745 230 W CA -0.142 57.192 57.345 -0.018 0.000 0.841 230 W CB -0.520 28.919 29.460 -0.036 0.000 0.861 230 W HN -0.364 nan 8.180 nan 0.000 0.455 231 V N 3.597 123.189 119.914 -0.536 0.000 2.539 231 V HA 0.181 3.412 4.120 -1.481 0.000 0.292 231 V C 0.098 176.098 176.094 -0.157 0.000 1.045 231 V CA -0.433 61.565 62.300 -0.504 0.000 0.945 231 V CB 1.502 32.885 31.823 -0.733 0.000 0.993 231 V HN 0.044 nan 8.190 nan 0.000 0.464 232 N N 3.647 122.334 118.700 -0.021 0.000 2.448 232 N HA 0.073 3.924 4.740 -1.481 0.000 0.250 232 N C 0.397 175.966 175.510 0.097 0.000 1.136 232 N CA -0.322 52.748 53.050 0.034 0.000 0.953 232 N CB 1.080 39.586 38.487 0.033 0.000 1.251 232 N HN 0.536 nan 8.380 nan 0.000 0.502 233 V N 1.095 121.034 119.914 0.042 0.000 3.490 233 V HA 0.135 3.366 4.120 -1.481 0.000 0.315 233 V C 1.378 177.513 176.094 0.068 0.000 1.284 233 V CA 0.073 62.413 62.300 0.066 0.000 1.233 233 V CB -0.832 30.989 31.823 -0.002 0.000 1.101 233 V HN 0.424 nan 8.190 nan 0.000 0.425 234 S N 0.443 116.171 115.700 0.046 0.000 2.368 234 S HA -0.055 3.527 4.470 -1.481 0.000 0.225 234 S C 1.293 175.900 174.600 0.011 0.000 1.030 234 S CA 1.208 59.415 58.200 0.011 0.000 0.999 234 S CB -0.143 63.045 63.200 -0.020 0.000 0.844 234 S HN 0.684 nan 8.310 nan 0.000 0.459 235 S N 2.635 118.352 115.700 0.029 0.000 2.565 235 S HA 0.325 3.906 4.470 -1.481 0.000 0.274 235 S C -2.108 172.606 174.600 0.191 0.000 1.309 235 S CA -1.197 57.021 58.200 0.029 0.000 1.043 235 S CB 0.853 63.993 63.200 -0.100 0.000 0.939 235 S HN 0.277 nan 8.310 nan 0.000 0.504 236 P HA 0.232 nan 4.420 nan 0.000 0.273 236 P C -2.846 174.620 177.300 0.277 0.000 1.250 236 P CA -1.561 61.640 63.100 0.169 0.000 0.793 236 P CB -0.880 30.890 31.700 0.117 0.000 1.011 237 P HA 0.000 nan 4.420 nan 0.000 0.262 237 P C 1.031 178.370 177.300 0.065 0.000 1.199 237 P CA 0.013 63.144 63.100 0.050 0.000 0.763 237 P CB 0.077 31.770 31.700 -0.012 0.000 0.790 238 L N 5.521 126.711 121.223 -0.055 0.000 2.042 238 L HA -0.166 3.286 4.340 -1.481 0.000 0.210 238 L C 1.536 178.278 176.870 -0.214 0.000 1.076 238 L CA 1.915 56.574 54.840 -0.303 0.000 0.749 238 L CB -0.895 40.889 42.059 -0.458 0.000 0.893 238 L HN 0.357 nan 8.230 nan 0.000 0.432 239 L N -0.610 120.523 121.223 -0.150 0.000 2.622 239 L HA -0.038 3.414 4.340 -1.481 0.000 0.233 239 L C 1.538 178.373 176.870 -0.057 0.000 1.156 239 L CA 0.253 55.032 54.840 -0.102 0.000 0.866 239 L CB -0.610 41.394 42.059 -0.092 0.000 0.980 239 L HN 0.207 nan 8.230 nan 0.000 0.448 240 K N -0.288 120.093 120.400 -0.032 0.000 2.358 240 K HA 0.116 3.548 4.320 -1.481 0.000 0.200 240 K C -0.083 176.529 176.600 0.021 0.000 1.030 240 K CA -0.090 56.195 56.287 -0.003 0.000 1.097 240 K CB 0.001 32.506 32.500 0.008 0.000 0.862 240 K HN 0.176 nan 8.250 nan 0.000 0.534 241 D N 0.641 121.057 120.400 0.026 0.000 2.533 241 D HA 0.012 3.764 4.640 -1.481 0.000 0.236 241 D C 1.245 177.566 176.300 0.035 0.000 1.137 241 D CA 0.200 54.239 54.000 0.066 0.000 0.867 241 D CB 1.041 41.876 40.800 0.059 0.000 1.170 241 D HN 0.153 nan 8.370 nan 0.000 0.474 242 A N 3.756 126.602 122.820 0.043 0.000 1.865 242 A HA -0.202 3.229 4.320 -1.481 0.000 0.217 242 A C 1.929 179.525 177.584 0.019 0.000 1.191 242 A CA 1.378 53.430 52.037 0.025 0.000 0.623 242 A CB -0.776 18.239 19.000 0.024 0.000 0.826 242 A HN 0.688 nan 8.150 nan 0.000 0.444 243 L N -0.242 120.995 121.223 0.023 0.000 2.046 243 L HA -0.078 3.374 4.340 -1.481 0.000 0.208 243 L C 2.269 179.146 176.870 0.011 0.000 1.077 243 L CA 1.635 56.485 54.840 0.016 0.000 0.747 243 L CB -0.496 41.572 42.059 0.015 0.000 0.896 243 L HN 0.410 nan 8.230 nan 0.000 0.432 244 L N -0.424 120.798 121.223 -0.002 0.000 2.083 244 L HA -0.200 3.252 4.340 -1.481 0.000 0.209 244 L C 2.328 179.198 176.870 -0.000 0.000 1.083 244 L CA 1.215 56.046 54.840 -0.014 0.000 0.752 244 L CB -0.773 41.257 42.059 -0.049 0.000 0.899 244 L HN 0.416 nan 8.230 nan 0.000 0.433 245 N N -0.334 118.366 118.700 -0.001 0.000 2.216 245 N HA -0.119 3.732 4.740 -1.481 0.000 0.183 245 N C 2.104 177.617 175.510 0.005 0.000 1.017 245 N CA 1.626 54.676 53.050 -0.001 0.000 0.861 245 N CB 0.027 38.512 38.487 -0.004 0.000 0.986 245 N HN 0.368 nan 8.380 nan 0.000 0.428 246 S N 1.163 116.869 115.700 0.010 0.000 2.383 246 S HA 0.009 3.591 4.470 -1.481 0.000 0.227 246 S C 2.176 176.790 174.600 0.023 0.000 1.026 246 S CA 0.488 58.693 58.200 0.009 0.000 0.981 246 S CB -0.630 62.575 63.200 0.008 0.000 0.818 246 S HN 0.193 nan 8.310 nan 0.000 0.472 247 L N 1.463 122.715 121.223 0.049 0.000 2.093 247 L HA 0.031 3.482 4.340 -1.481 0.000 0.208 247 L C 2.975 179.928 176.870 0.137 0.000 1.085 247 L CA 1.106 56.013 54.840 0.112 0.000 0.755 247 L CB -1.218 40.922 42.059 0.135 0.000 0.904 247 L HN 0.534 nan 8.230 nan 0.000 0.435 248 G N -0.098 108.741 108.800 0.064 0.000 2.422 248 G HA2 -0.220 2.852 3.960 -1.481 0.000 0.218 248 G HA3 -0.220 2.852 3.960 -1.481 0.000 0.218 248 G C 1.698 176.602 174.900 0.006 0.000 1.146 248 G CA 0.377 45.492 45.100 0.025 0.000 0.769 248 G HN 0.151 nan 8.290 nan 0.000 0.547 249 K N 0.361 120.759 120.400 -0.003 0.000 2.057 249 K HA -0.052 3.380 4.320 -1.481 0.000 0.207 249 K C 2.390 178.958 176.600 -0.052 0.000 1.049 249 K CA 0.914 57.185 56.287 -0.026 0.000 0.931 249 K CB -0.395 32.090 32.500 -0.025 0.000 0.714 249 K HN 0.354 nan 8.250 nan 0.000 0.440 250 R N -0.021 120.440 120.500 -0.065 0.000 2.083 250 R HA -0.167 3.284 4.340 -1.481 0.000 0.237 250 R C 1.520 177.640 176.300 -0.300 0.000 1.137 250 R CA 1.682 57.668 56.100 -0.190 0.000 0.951 250 R CB -0.152 30.007 30.300 -0.234 0.000 0.851 250 R HN 0.210 nan 8.270 nan 0.000 0.434 251 Y N -0.306 119.929 120.300 -0.107 0.000 2.457 251 Y HA 0.173 3.837 4.550 -1.477 0.000 0.263 251 Y C 0.311 176.078 175.900 -0.221 0.000 1.164 251 Y CA 0.049 58.038 58.100 -0.184 0.000 1.274 251 Y CB 0.283 38.535 38.460 -0.346 0.000 1.097 251 Y HN 0.214 nan 8.280 nan 0.000 0.523 252 N N 1.121 119.791 118.700 -0.049 0.000 2.756 252 N HA -0.193 3.659 4.740 -1.481 0.000 0.248 252 N C -1.315 174.131 175.510 -0.108 0.000 1.062 252 N CA 0.455 53.465 53.050 -0.067 0.000 0.696 252 N CB -0.715 37.738 38.487 -0.056 0.000 0.946 252 N HN 0.091 nan 8.380 nan 0.000 0.548 253 K N -0.494 119.828 120.400 -0.130 0.000 2.444 253 K HA 0.539 3.970 4.320 -1.481 0.000 0.252 253 K C 0.398 176.942 176.600 -0.093 0.000 0.993 253 K CA -0.342 55.840 56.287 -0.176 0.000 0.847 253 K CB 1.050 33.320 32.500 -0.384 0.000 1.340 253 K HN 0.302 nan 8.250 nan 0.000 0.446 254 T N -2.285 112.227 114.554 -0.069 0.000 2.816 254 T HA 0.349 3.810 4.350 -1.481 0.000 0.282 254 T C 1.408 176.089 174.700 -0.031 0.000 0.993 254 T CA -0.042 62.035 62.100 -0.039 0.000 0.994 254 T CB 1.113 69.966 68.868 -0.025 0.000 1.025 254 T HN 0.492 nan 8.240 nan 0.000 0.529 255 A N 0.974 123.779 122.820 -0.025 0.000 1.902 255 A HA 0.151 3.582 4.320 -1.481 0.000 0.217 255 A C 2.670 180.241 177.584 -0.023 0.000 1.181 255 A CA 1.929 53.950 52.037 -0.026 0.000 0.623 255 A CB -1.620 17.358 19.000 -0.038 0.000 0.818 255 A HN 1.262 nan 8.150 nan 0.000 0.443 256 A N -0.675 122.132 122.820 -0.023 0.000 1.892 256 A HA -0.279 3.153 4.320 -1.481 0.000 0.218 256 A C 2.119 179.708 177.584 0.009 0.000 1.188 256 A CA 1.884 53.913 52.037 -0.013 0.000 0.631 256 A CB -0.667 18.328 19.000 -0.008 0.000 0.822 256 A HN 0.658 nan 8.150 nan 0.000 0.447 257 Q N -0.881 118.925 119.800 0.010 0.000 2.170 257 Q HA -0.103 3.348 4.340 -1.481 0.000 0.203 257 Q C 1.957 178.022 176.000 0.109 0.000 0.976 257 Q CA 1.147 56.971 55.803 0.036 0.000 0.858 257 Q CB -0.199 28.539 28.738 0.000 0.000 0.907 257 Q HN 0.631 nan 8.270 nan 0.000 0.433 258 I N 0.273 120.892 120.570 0.082 0.000 2.286 258 I HA -0.179 3.102 4.170 -1.481 0.000 0.245 258 I C 2.460 178.638 176.117 0.101 0.000 1.104 258 I CA 1.065 62.438 61.300 0.122 0.000 1.397 258 I CB -1.255 36.784 38.000 0.064 0.000 1.072 258 I HN 0.175 nan 8.210 nan 0.000 0.417 259 V N -1.000 118.950 119.914 0.059 0.000 2.515 259 V HA -0.149 3.082 4.120 -1.481 0.000 0.250 259 V C 2.307 178.485 176.094 0.141 0.000 1.058 259 V CA 1.202 63.555 62.300 0.088 0.000 1.064 259 V CB -0.899 30.940 31.823 0.026 0.000 0.675 259 V HN 0.267 nan 8.190 nan 0.000 0.461 260 L N -0.137 121.126 121.223 0.066 0.000 2.072 260 L HA -0.032 3.419 4.340 -1.481 0.000 0.205 260 L C 2.906 179.745 176.870 -0.051 0.000 1.079 260 L CA 1.878 56.725 54.840 0.013 0.000 0.752 260 L CB -0.578 41.462 42.059 -0.033 0.000 0.906 260 L HN 0.326 nan 8.230 nan 0.000 0.436 261 R N 0.391 120.851 120.500 -0.068 0.000 2.096 261 R HA -0.222 3.229 4.340 -1.481 0.000 0.235 261 R C 2.193 178.423 176.300 -0.117 0.000 1.127 261 R CA 1.503 57.476 56.100 -0.211 0.000 0.968 261 R CB -0.845 29.241 30.300 -0.356 0.000 0.861 261 R HN 0.232 nan 8.270 nan 0.000 0.440 262 F N 1.231 121.108 119.950 -0.121 0.000 2.063 262 F HA -0.285 3.356 4.527 -1.476 0.000 0.298 262 F C 1.747 177.503 175.800 -0.073 0.000 1.109 262 F CA 2.156 60.107 58.000 -0.082 0.000 1.212 262 F CB -0.661 38.318 39.000 -0.035 0.000 0.973 262 F HN 0.118 nan 8.300 nan 0.000 0.480 263 N N 1.046 119.606 118.700 -0.234 0.000 2.142 263 N HA -0.143 3.708 4.740 -1.481 0.000 0.186 263 N C 2.107 177.468 175.510 -0.248 0.000 1.023 263 N CA 1.852 54.702 53.050 -0.332 0.000 0.852 263 N CB -0.561 37.878 38.487 -0.081 0.000 0.998 263 N HN 0.656 nan 8.380 nan 0.000 0.424 264 I N -0.670 119.795 120.570 -0.176 0.000 2.394 264 I HA -0.171 3.110 4.170 -1.481 0.000 0.251 264 I C 2.141 178.162 176.117 -0.160 0.000 1.136 264 I CA 1.313 62.528 61.300 -0.142 0.000 1.425 264 I CB -0.416 37.502 38.000 -0.136 0.000 1.079 264 I HN 0.015 nan 8.210 nan 0.000 0.425 265 Q N 1.202 120.875 119.800 -0.212 0.000 2.364 265 Q HA -0.052 3.399 4.340 -1.481 0.000 0.207 265 Q C 2.010 177.895 176.000 -0.192 0.000 0.970 265 Q CA 0.864 56.552 55.803 -0.192 0.000 0.888 265 Q CB 0.105 28.721 28.738 -0.204 0.000 0.951 265 Q HN 0.558 nan 8.270 nan 0.000 0.469 266 R N -1.532 118.814 120.500 -0.257 0.000 2.300 266 R HA 0.116 3.567 4.340 -1.481 0.000 0.199 266 R C 0.773 176.978 176.300 -0.159 0.000 0.920 266 R CA 0.616 56.570 56.100 -0.244 0.000 1.046 266 R CB 0.727 30.800 30.300 -0.378 0.000 0.984 266 R HN 0.339 nan 8.270 nan 0.000 0.493 267 G N 1.082 109.806 108.800 -0.128 0.000 2.132 267 G HA2 -0.223 2.849 3.960 -1.481 0.000 0.234 267 G HA3 -0.223 2.849 3.960 -1.481 0.000 0.234 267 G C -0.059 174.802 174.900 -0.064 0.000 0.989 267 G CA -0.122 44.932 45.100 -0.078 0.000 0.676 267 G HN 0.124 nan 8.290 nan 0.000 0.522 268 V N 1.178 121.040 119.914 -0.086 0.000 2.394 268 V HA 0.519 3.751 4.120 -1.481 0.000 0.282 268 V C 1.032 177.115 176.094 -0.018 0.000 1.031 268 V CA -0.827 61.441 62.300 -0.053 0.000 0.881 268 V CB 1.765 33.540 31.823 -0.080 0.000 0.982 268 V HN 0.269 nan 8.190 nan 0.000 0.451 269 V N 6.191 126.119 119.914 0.024 0.000 2.637 269 V HA 0.261 3.492 4.120 -1.481 0.000 0.296 269 V C 0.222 176.357 176.094 0.068 0.000 1.046 269 V CA -0.042 62.294 62.300 0.060 0.000 1.066 269 V CB 1.394 33.278 31.823 0.101 0.000 0.968 269 V HN 0.760 nan 8.190 nan 0.000 0.483 270 V N 4.174 124.124 119.914 0.060 0.000 2.604 270 V HA 0.719 3.950 4.120 -1.481 0.000 0.305 270 V C -0.275 175.857 176.094 0.064 0.000 1.043 270 V CA -0.697 61.644 62.300 0.069 0.000 0.888 270 V CB 1.756 33.607 31.823 0.047 0.000 0.995 270 V HN 0.802 nan 8.190 nan 0.000 0.429 271 I N 1.106 121.733 120.570 0.096 0.000 2.954 271 I HA 0.528 3.810 4.170 -1.481 0.000 0.312 271 I C -2.521 173.673 176.117 0.129 0.000 1.391 271 I CA -1.832 59.517 61.300 0.081 0.000 0.906 271 I CB 1.185 39.227 38.000 0.070 0.000 2.079 271 I HN 0.425 nan 8.210 nan 0.000 0.618 272 P HA 0.003 nan 4.420 nan 0.000 0.268 272 P C -0.623 176.746 177.300 0.114 0.000 1.204 272 P CA 0.130 63.305 63.100 0.126 0.000 0.768 272 P CB 1.259 33.037 31.700 0.129 0.000 0.842 273 K N 2.249 122.686 120.400 0.061 0.000 2.159 273 K HA 0.479 3.911 4.320 -1.481 0.000 0.266 273 K C -1.092 175.486 176.600 -0.037 0.000 0.975 273 K CA -0.495 55.793 56.287 0.000 0.000 0.865 273 K CB 1.004 33.458 32.500 -0.077 0.000 1.087 273 K HN 0.472 nan 8.250 nan 0.000 0.446 274 S N 4.262 119.959 115.700 -0.007 0.000 2.562 274 S HA 0.546 4.128 4.470 -1.481 0.000 0.274 274 S C -1.227 173.524 174.600 0.252 0.000 1.160 274 S CA -0.567 57.652 58.200 0.032 0.000 0.933 274 S CB 0.383 63.623 63.200 0.067 0.000 1.100 274 S HN 0.411 nan 8.310 nan 0.000 0.468 275 F N 2.933 122.862 119.950 -0.037 0.000 2.735 275 F HA 0.439 4.074 4.527 -1.487 0.000 0.304 275 F C 0.553 176.331 175.800 -0.036 0.000 1.119 275 F CA -0.917 57.054 58.000 -0.047 0.000 1.280 275 F CB -0.300 38.668 39.000 -0.053 0.000 0.994 275 F HN 0.575 nan 8.300 nan 0.000 0.520 276 N N 0.605 119.394 118.700 0.148 0.000 2.392 276 N HA 0.276 4.127 4.740 -1.481 0.000 0.283 276 N C 0.920 176.463 175.510 0.056 0.000 1.003 276 N CA -0.302 52.795 53.050 0.078 0.000 0.892 276 N CB 1.300 39.821 38.487 0.057 0.000 1.193 276 N HN 0.034 nan 8.380 nan 0.000 0.487 277 L N 3.396 124.640 121.223 0.035 0.000 1.997 277 L HA -0.166 3.285 4.340 -1.481 0.000 0.216 277 L C 1.482 178.378 176.870 0.043 0.000 1.074 277 L CA 2.072 56.928 54.840 0.027 0.000 0.763 277 L CB -0.532 41.537 42.059 0.016 0.000 0.890 277 L HN 0.716 nan 8.230 nan 0.000 0.434 278 E N -0.683 119.542 120.200 0.042 0.000 2.072 278 E HA -0.168 3.293 4.350 -1.481 0.000 0.191 278 E C 2.360 178.999 176.600 0.065 0.000 0.985 278 E CA 1.203 57.633 56.400 0.049 0.000 0.801 278 E CB -0.184 29.537 29.700 0.036 0.000 0.750 278 E HN 0.335 nan 8.360 nan 0.000 0.452 279 R N 0.036 120.573 120.500 0.062 0.000 2.092 279 R HA 0.020 3.471 4.340 -1.481 0.000 0.231 279 R C 2.184 178.552 176.300 0.115 0.000 1.119 279 R CA 0.852 56.995 56.100 0.073 0.000 0.970 279 R CB -0.293 30.040 30.300 0.054 0.000 0.864 279 R HN 0.194 nan 8.270 nan 0.000 0.440 280 I N 0.422 121.059 120.570 0.112 0.000 2.264 280 I HA -0.321 2.960 4.170 -1.481 0.000 0.248 280 I C 2.387 178.666 176.117 0.270 0.000 1.111 280 I CA 1.342 62.728 61.300 0.143 0.000 1.382 280 I CB -0.216 37.803 38.000 0.032 0.000 1.060 280 I HN 0.162 nan 8.210 nan 0.000 0.418 281 K N 0.977 121.495 120.400 0.196 0.000 2.062 281 K HA -0.221 3.211 4.320 -1.481 0.000 0.205 281 K C 2.129 178.862 176.600 0.222 0.000 1.051 281 K CA 1.360 57.779 56.287 0.220 0.000 0.941 281 K CB -0.026 32.558 32.500 0.140 0.000 0.719 281 K HN 0.272 nan 8.250 nan 0.000 0.440 282 E N 0.584 120.877 120.200 0.156 0.000 2.085 282 E HA -0.216 3.246 4.350 -1.481 0.000 0.194 282 E C 1.314 177.984 176.600 0.117 0.000 0.994 282 E CA 1.404 57.871 56.400 0.112 0.000 0.801 282 E CB -0.000 29.744 29.700 0.073 0.000 0.743 282 E HN 0.310 nan 8.360 nan 0.000 0.453 283 N N -0.175 118.623 118.700 0.163 0.000 2.453 283 N HA -0.129 3.722 4.740 -1.481 0.000 0.183 283 N C 1.221 176.793 175.510 0.103 0.000 1.041 283 N CA 0.626 53.761 53.050 0.142 0.000 0.900 283 N CB -0.260 38.352 38.487 0.208 0.000 0.961 283 N HN 0.244 nan 8.380 nan 0.000 0.443 284 F N 1.668 121.604 119.950 -0.023 0.000 2.664 284 F HA 0.129 3.754 4.527 -1.502 0.000 0.296 284 F C 0.571 176.288 175.800 -0.137 0.000 1.125 284 F CA 0.197 58.084 58.000 -0.187 0.000 1.444 284 F CB 0.216 39.115 39.000 -0.167 0.000 1.114 284 F HN -0.155 nan 8.300 nan 0.000 0.576 285 Q N 2.382 122.159 119.800 -0.039 0.000 3.184 285 Q HA 0.169 3.620 4.340 -1.481 0.000 0.288 285 Q C 0.581 176.498 176.000 -0.139 0.000 1.412 285 Q CA 0.351 56.114 55.803 -0.066 0.000 0.991 285 Q CB -0.796 27.968 28.738 0.044 0.000 1.688 285 Q HN 0.700 nan 8.270 nan 0.000 0.554 286 I N -4.398 115.890 120.570 -0.470 0.000 3.813 286 I HA 0.280 3.562 4.170 -1.481 0.000 0.323 286 I C -0.317 175.330 176.117 -0.784 0.000 1.536 286 I CA -0.254 60.757 61.300 -0.482 0.000 1.083 286 I CB 0.156 37.785 38.000 -0.617 0.000 1.265 286 I HN -0.083 nan 8.210 nan 0.000 0.507 287 F N 1.711 121.543 119.950 -0.197 0.000 2.682 287 F HA 0.214 3.843 4.527 -1.496 0.000 0.308 287 F C 1.284 177.032 175.800 -0.087 0.000 1.093 287 F CA -0.472 57.404 58.000 -0.208 0.000 1.244 287 F CB 0.227 39.076 39.000 -0.251 0.000 1.052 287 F HN 0.191 nan 8.300 nan 0.000 0.573 288 D N 0.196 120.690 120.400 0.157 0.000 2.424 288 D HA 0.118 3.870 4.640 -1.481 0.000 0.220 288 D C 0.001 176.468 176.300 0.279 0.000 1.150 288 D CA 0.033 54.145 54.000 0.186 0.000 0.831 288 D CB -0.471 40.427 40.800 0.164 0.000 0.981 288 D HN 0.210 nan 8.370 nan 0.000 0.500 289 F N -0.828 119.095 119.950 -0.045 0.000 2.741 289 F HA 0.649 4.289 4.527 -1.478 0.000 0.311 289 F C -1.665 174.055 175.800 -0.134 0.000 1.149 289 F CA -1.315 56.646 58.000 -0.066 0.000 0.930 289 F CB 0.949 39.885 39.000 -0.105 0.000 1.312 289 F HN -0.118 nan 8.300 nan 0.000 0.450 290 S N 1.396 116.939 115.700 -0.262 0.000 2.564 290 S HA 0.819 4.401 4.470 -1.481 0.000 0.274 290 S C -1.576 172.889 174.600 -0.225 0.000 1.124 290 S CA -0.944 57.031 58.200 -0.374 0.000 0.869 290 S CB 1.751 64.853 63.200 -0.164 0.000 1.105 290 S HN 0.924 nan 8.310 nan 0.000 0.472 291 L N 2.679 123.772 121.223 -0.217 0.000 2.334 291 L HA 0.511 3.963 4.340 -1.481 0.000 0.277 291 L C 1.108 178.004 176.870 0.045 0.000 1.075 291 L CA -0.667 54.146 54.840 -0.045 0.000 0.804 291 L CB 1.602 43.646 42.059 -0.025 0.000 1.174 291 L HN 0.997 nan 8.230 nan 0.000 0.438 292 T N -2.194 112.436 114.554 0.126 0.000 2.813 292 T HA 0.087 3.549 4.350 -1.481 0.000 0.297 292 T C 0.990 175.732 174.700 0.070 0.000 1.036 292 T CA -0.721 61.436 62.100 0.096 0.000 1.044 292 T CB 1.061 69.996 68.868 0.112 0.000 0.993 292 T HN 0.523 nan 8.240 nan 0.000 0.535 293 E N 0.388 120.618 120.200 0.050 0.000 2.110 293 E HA -0.164 3.297 4.350 -1.481 0.000 0.193 293 E C 1.923 178.554 176.600 0.052 0.000 0.988 293 E CA 1.409 57.834 56.400 0.042 0.000 0.804 293 E CB -0.231 29.486 29.700 0.027 0.000 0.745 293 E HN 0.946 nan 8.360 nan 0.000 0.458 294 E N 0.797 121.029 120.200 0.053 0.000 2.106 294 E HA -0.175 3.287 4.350 -1.481 0.000 0.192 294 E C 1.744 178.380 176.600 0.061 0.000 0.984 294 E CA 0.913 57.343 56.400 0.050 0.000 0.806 294 E CB 0.132 29.858 29.700 0.044 0.000 0.750 294 E HN 0.261 nan 8.360 nan 0.000 0.458 295 E N -0.238 120.011 120.200 0.082 0.000 2.106 295 E HA -0.165 3.297 4.350 -1.481 0.000 0.192 295 E C 2.093 178.750 176.600 0.095 0.000 0.984 295 E CA 0.986 57.443 56.400 0.095 0.000 0.806 295 E CB 0.020 29.806 29.700 0.144 0.000 0.750 295 E HN 0.311 nan 8.360 nan 0.000 0.458 296 M N 0.742 120.413 119.600 0.118 0.000 2.159 296 M HA -0.144 3.447 4.480 -1.481 0.000 0.263 296 M C 1.894 178.295 176.300 0.168 0.000 1.063 296 M CA 1.511 56.927 55.300 0.193 0.000 1.110 296 M CB -0.565 32.125 32.600 0.151 0.000 1.374 296 M HN 0.016 nan 8.290 nan 0.000 0.411 297 K N 0.050 120.508 120.400 0.096 0.000 2.025 297 K HA -0.146 3.285 4.320 -1.481 0.000 0.207 297 K C 1.588 178.211 176.600 0.039 0.000 1.049 297 K CA 1.234 57.561 56.287 0.067 0.000 0.933 297 K CB -0.180 32.346 32.500 0.043 0.000 0.714 297 K HN 0.282 nan 8.250 nan 0.000 0.438 298 D N 1.040 121.456 120.400 0.027 0.000 2.144 298 D HA -0.111 3.641 4.640 -1.481 0.000 0.199 298 D C 1.935 178.212 176.300 -0.038 0.000 0.984 298 D CA 0.998 55.000 54.000 0.003 0.000 0.834 298 D CB -0.114 40.693 40.800 0.012 0.000 0.955 298 D HN 0.195 nan 8.370 nan 0.000 0.465 299 I N 0.799 121.320 120.570 -0.082 0.000 2.252 299 I HA -0.237 3.044 4.170 -1.481 0.000 0.245 299 I C 2.426 178.352 176.117 -0.319 0.000 1.102 299 I CA 0.871 62.013 61.300 -0.263 0.000 1.385 299 I CB -0.130 37.590 38.000 -0.467 0.000 1.064 299 I HN -0.090 nan 8.210 nan 0.000 0.414 300 E N 2.006 122.115 120.200 -0.152 0.000 2.118 300 E HA -0.228 3.234 4.350 -1.481 0.000 0.195 300 E C 1.966 178.555 176.600 -0.017 0.000 0.992 300 E CA 1.761 58.164 56.400 0.004 0.000 0.804 300 E CB -0.201 29.590 29.700 0.151 0.000 0.741 300 E HN 0.417 nan 8.360 nan 0.000 0.458 301 A N 0.215 123.022 122.820 -0.021 0.000 2.216 301 A HA 0.006 3.437 4.320 -1.481 0.000 0.214 301 A C 1.931 179.508 177.584 -0.013 0.000 1.160 301 A CA 0.730 52.758 52.037 -0.015 0.000 0.725 301 A CB -0.555 18.439 19.000 -0.010 0.000 0.784 301 A HN 0.365 nan 8.150 nan 0.000 0.472 302 L N -0.506 120.713 121.223 -0.007 0.000 2.552 302 L HA -0.011 3.441 4.340 -1.481 0.000 0.227 302 L C 0.843 177.765 176.870 0.087 0.000 1.146 302 L CA -0.244 54.631 54.840 0.059 0.000 0.858 302 L CB -0.740 41.390 42.059 0.118 0.000 0.969 302 L HN 0.376 nan 8.230 nan 0.000 0.451 303 N N 1.507 120.229 118.700 0.038 0.000 2.359 303 N HA -0.114 3.738 4.740 -1.481 0.000 0.261 303 N C 0.715 176.204 175.510 -0.033 0.000 1.267 303 N CA 0.783 53.843 53.050 0.017 0.000 0.864 303 N CB 0.540 38.995 38.487 -0.053 0.000 1.063 303 N HN 0.098 nan 8.380 nan 0.000 0.474 304 K N 2.118 122.498 120.400 -0.034 0.000 2.367 304 K HA 0.117 3.548 4.320 -1.481 0.000 0.195 304 K C -0.029 176.551 176.600 -0.032 0.000 1.060 304 K CA -0.256 55.976 56.287 -0.091 0.000 1.022 304 K CB 0.167 32.541 32.500 -0.211 0.000 0.894 304 K HN 0.606 nan 8.250 nan 0.000 0.540 305 N N 1.114 119.821 118.700 0.012 0.000 2.747 305 N HA -0.147 3.704 4.740 -1.481 0.000 0.249 305 N C -1.477 174.198 175.510 0.276 0.000 1.107 305 N CA 0.535 53.619 53.050 0.057 0.000 0.707 305 N CB -0.729 37.735 38.487 -0.038 0.000 1.054 305 N HN -0.088 nan 8.380 nan 0.000 0.555 306 V N 1.352 121.421 119.914 0.257 0.000 2.588 306 V HA 0.429 3.660 4.120 -1.481 0.000 0.304 306 V C 0.534 176.487 176.094 -0.236 0.000 1.042 306 V CA -0.728 61.570 62.300 -0.004 0.000 0.877 306 V CB 2.039 33.784 31.823 -0.129 0.000 0.996 306 V HN 0.073 nan 8.190 nan 0.000 0.425 307 R N 3.005 123.222 120.500 -0.471 0.000 2.404 307 R HA 0.459 3.910 4.340 -1.481 0.000 0.291 307 R C 0.168 176.256 176.300 -0.354 0.000 1.025 307 R CA -0.302 55.388 56.100 -0.682 0.000 0.991 307 R CB 1.098 30.920 30.300 -0.797 0.000 1.053 307 R HN 0.669 nan 8.270 nan 0.000 0.479 308 F N 0.571 120.458 119.950 -0.106 0.000 2.416 308 F HA 0.025 3.662 4.527 -1.483 0.000 0.296 308 F C 0.817 176.595 175.800 -0.036 0.000 1.099 308 F CA 0.155 58.123 58.000 -0.053 0.000 1.427 308 F CB 0.758 39.743 39.000 -0.024 0.000 1.079 308 F HN 0.136 nan 8.300 nan 0.000 0.536 309 V N 0.824 120.844 119.914 0.177 0.000 2.257 309 V HA 0.139 3.370 4.120 -1.481 0.000 0.269 309 V C 0.175 176.364 176.094 0.158 0.000 1.040 309 V CA -0.324 62.140 62.300 0.273 0.000 0.813 309 V CB 0.882 32.998 31.823 0.488 0.000 1.065 309 V HN 0.203 nan 8.190 nan 0.000 0.457 310 E N 3.393 123.704 120.200 0.185 0.000 2.251 310 E HA 0.256 3.717 4.350 -1.481 0.000 0.194 310 E C 0.545 177.409 176.600 0.440 0.000 0.964 310 E CA 0.085 56.633 56.400 0.245 0.000 0.868 310 E CB 0.266 30.058 29.700 0.153 0.000 0.828 310 E HN 0.629 nan 8.360 nan 0.000 0.481 311 L N 1.354 122.749 121.223 0.288 0.000 3.678 311 L HA -0.264 3.188 4.340 -1.481 0.000 0.425 311 L C 0.942 177.846 176.870 0.057 0.000 1.240 311 L CA -0.327 54.595 54.840 0.137 0.000 0.876 311 L CB -1.772 40.498 42.059 0.352 0.000 1.766 311 L HN 0.264 nan 8.230 nan 0.000 0.917 312 L N -0.343 120.891 121.223 0.018 0.000 2.187 312 L HA -0.225 3.226 4.340 -1.481 0.000 0.213 312 L C 2.682 179.454 176.870 -0.163 0.000 1.100 312 L CA 1.925 56.729 54.840 -0.060 0.000 0.765 312 L CB -0.453 41.601 42.059 -0.008 0.000 0.904 312 L HN 0.711 nan 8.230 nan 0.000 0.437 313 M N -2.082 117.348 119.600 -0.283 0.000 2.539 313 M HA -0.165 3.427 4.480 -1.481 0.000 0.261 313 M C 0.842 176.944 176.300 -0.330 0.000 1.069 313 M CA 1.572 56.672 55.300 -0.332 0.000 1.081 313 M CB -0.722 31.616 32.600 -0.436 0.000 1.412 313 M HN 0.304 nan 8.290 nan 0.000 0.482 314 W N 2.367 123.554 121.300 -0.188 0.000 2.846 314 W HA 0.300 4.070 4.660 -1.483 0.000 0.391 314 W C 1.774 178.163 176.519 -0.218 0.000 1.011 314 W CA -0.417 56.844 57.345 -0.141 0.000 1.832 314 W CB -0.758 28.652 29.460 -0.083 0.000 1.151 314 W HN 0.478 nan 8.180 nan 0.000 0.582 315 R N 0.944 121.252 120.500 -0.320 0.000 2.241 315 R HA -0.157 3.294 4.340 -1.481 0.000 0.224 315 R C 0.748 176.957 176.300 -0.151 0.000 1.101 315 R CA 2.003 57.603 56.100 -0.834 0.000 0.995 315 R CB -0.725 29.209 30.300 -0.611 0.000 0.870 315 R HN 0.028 nan 8.270 nan 0.000 0.463 316 D N -1.048 119.403 120.400 0.085 0.000 2.349 316 D HA -0.092 3.660 4.640 -1.481 0.000 0.215 316 D C 0.441 176.899 176.300 0.264 0.000 1.016 316 D CA 0.061 54.182 54.000 0.201 0.000 0.870 316 D CB -0.311 40.622 40.800 0.222 0.000 0.917 316 D HN 0.218 nan 8.370 nan 0.000 0.524 317 H N 1.100 120.239 119.070 0.115 0.000 2.764 317 H HA 0.103 3.772 4.556 -1.479 0.000 0.341 317 H C -1.602 173.736 175.328 0.016 0.000 1.072 317 H CA -1.455 54.534 56.048 -0.099 0.000 1.444 317 H CB 1.614 31.078 29.762 -0.496 0.000 1.458 317 H HN -0.208 nan 8.280 nan 0.000 0.572 318 P HA -0.132 nan 4.420 nan 0.000 0.218 318 P C 0.399 177.811 177.300 0.187 0.000 1.146 318 P CA 1.278 64.425 63.100 0.079 0.000 0.813 318 P CB 0.383 32.047 31.700 -0.061 0.000 0.778 319 E N -2.054 118.369 120.200 0.373 0.000 2.437 319 E HA 0.040 3.502 4.350 -1.481 0.000 0.195 319 E C -0.178 176.362 176.600 -0.101 0.000 1.029 319 E CA -0.592 55.825 56.400 0.029 0.000 0.948 319 E CB -0.462 29.162 29.700 -0.127 0.000 1.082 319 E HN 0.332 nan 8.360 nan 0.000 0.456 320 Y N 3.816 124.051 120.300 -0.108 0.000 2.632 320 Y HA 0.006 3.669 4.550 -1.479 0.000 0.329 320 Y C -1.281 174.410 175.900 -0.348 0.000 1.174 320 Y CA -1.646 56.296 58.100 -0.264 0.000 1.469 320 Y CB 0.864 39.181 38.460 -0.238 0.000 1.242 320 Y HN -0.020 nan 8.280 nan 0.000 0.540 321 P HA -0.073 nan 4.420 nan 0.000 0.235 321 P C 0.253 177.151 177.300 -0.669 0.000 1.177 321 P CA 0.985 63.600 63.100 -0.809 0.000 0.785 321 P CB 0.158 31.374 31.700 -0.807 0.000 0.885 322 F N -0.998 118.385 119.950 -0.944 0.000 2.645 322 F HA 0.206 3.842 4.527 -1.484 0.000 0.300 322 F C 2.121 177.832 175.800 -0.147 0.000 1.115 322 F CA -0.470 57.238 58.000 -0.487 0.000 1.355 322 F CB -1.158 37.592 39.000 -0.417 0.000 1.026 322 F HN -0.011 nan 8.300 nan 0.000 0.536 323 H N -0.427 118.726 119.070 0.140 0.000 2.355 323 H HA 0.035 3.703 4.556 -1.480 0.000 0.303 323 H C 0.530 175.935 175.328 0.129 0.000 1.061 323 H CA 0.790 56.967 56.048 0.216 0.000 1.368 323 H CB -0.091 29.795 29.762 0.206 0.000 1.412 323 H HN 0.087 nan 8.280 nan 0.000 0.523 324 D N 0.860 121.376 120.400 0.192 0.000 2.362 324 D HA -0.067 3.685 4.640 -1.481 0.000 0.238 324 D C 1.502 177.875 176.300 0.121 0.000 1.212 324 D CA 0.066 54.124 54.000 0.096 0.000 0.902 324 D CB 1.057 41.847 40.800 -0.016 0.000 1.180 324 D HN 0.292 nan 8.370 nan 0.000 0.445 325 E N -0.284 119.980 120.200 0.107 0.000 2.118 325 E HA -0.180 3.282 4.350 -1.481 0.000 0.195 325 E C -0.234 176.543 176.600 0.294 0.000 0.992 325 E CA 1.277 57.790 56.400 0.189 0.000 0.804 325 E CB 0.200 30.035 29.700 0.225 0.000 0.741 325 E HN 0.548 nan 8.360 nan 0.000 0.458 326 Y N 0.000 120.316 120.300 0.027 0.000 2.660 326 Y HA 0.000 3.660 4.550 -1.483 0.000 0.201 326 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 326 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758