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 1n4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRVITLSPA NTELAFAAGI TPVGVSSYSD YPPQAQKIEQ VSTWQGXNLE DATA SEQUENCE RIVALKPDLV IAWRGGNAER QVDQLASLGI KVXWVDATSI EQIANALRQL DATA SEQUENCE APWSPQPDKA EQAAQSLLDQ YAQLKAQYAD KPKKRVFLQF GINPPFTSGK DATA SEQUENCE ESIQNQVLEV cGGENIFKDS RVPWPQVSRE QVLARSPQAI VITGGPDQIP DATA SEQUENCE KIKQYWGEQL KIPVIPLTSD WFERASPRII LAAQQLcNAL SQVD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 P HA 0.356 nan 4.420 nan 0.000 0.266 2 P C -0.581 176.772 177.300 0.089 0.000 1.195 2 P CA 0.113 63.290 63.100 0.129 0.000 0.768 2 P CB 0.313 32.182 31.700 0.282 0.000 0.838 3 R N 1.626 122.169 120.500 0.071 0.000 2.210 3 R HA 0.360 4.699 4.340 -0.003 0.000 0.338 3 R C -0.731 175.558 176.300 -0.019 0.000 1.062 3 R CA -0.507 55.602 56.100 0.014 0.000 0.902 3 R CB 0.438 30.742 30.300 0.007 0.000 1.050 3 R HN 0.235 nan 8.270 nan 0.000 0.461 4 V N 5.628 125.509 119.914 -0.055 0.000 2.513 4 V HA 0.480 4.598 4.120 -0.003 0.000 0.299 4 V C 0.142 176.168 176.094 -0.113 0.000 1.035 4 V CA -0.734 61.497 62.300 -0.114 0.000 0.889 4 V CB 2.077 33.825 31.823 -0.125 0.000 0.988 4 V HN 0.627 nan 8.190 nan 0.000 0.440 5 I N 3.444 123.936 120.570 -0.130 0.000 2.465 5 I HA 0.510 4.679 4.170 -0.003 0.000 0.291 5 I C -0.027 176.024 176.117 -0.110 0.000 1.014 5 I CA -0.328 60.912 61.300 -0.101 0.000 1.093 5 I CB 2.563 40.507 38.000 -0.092 0.000 1.267 5 I HN 0.745 nan 8.210 nan 0.000 0.431 6 T N 3.600 118.113 114.554 -0.068 0.000 2.823 6 T HA 0.473 4.821 4.350 -0.003 0.000 0.279 6 T C 0.087 174.773 174.700 -0.024 0.000 0.998 6 T CA -0.675 61.393 62.100 -0.053 0.000 0.994 6 T CB 2.006 70.863 68.868 -0.018 0.000 0.960 6 T HN 0.259 nan 8.240 nan 0.000 0.448 7 L N 2.356 123.564 121.223 -0.024 0.000 2.667 7 L HA 0.388 4.726 4.340 -0.003 0.000 0.232 7 L C 0.915 177.843 176.870 0.097 0.000 1.138 7 L CA 0.204 55.055 54.840 0.018 0.000 0.921 7 L CB -0.634 41.410 42.059 -0.026 0.000 1.180 7 L HN 1.030 nan 8.230 nan 0.000 0.487 8 S N -3.939 111.806 115.700 0.075 0.000 2.579 8 S HA 0.571 5.039 4.470 -0.003 0.000 0.272 8 S C -2.463 172.138 174.600 0.003 0.000 1.141 8 S CA -1.044 57.201 58.200 0.076 0.000 0.843 8 S CB 1.855 65.087 63.200 0.054 0.000 1.122 8 S HN -0.249 nan 8.310 nan 0.000 0.468 9 P HA -0.030 nan 4.420 nan 0.000 0.215 9 P C 1.636 178.913 177.300 -0.039 0.000 1.157 9 P CA 2.285 65.392 63.100 0.012 0.000 0.868 9 P CB -0.146 31.566 31.700 0.019 0.000 0.788 10 A N -0.459 122.257 122.820 -0.174 0.000 1.902 10 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 10 A C 2.104 179.618 177.584 -0.116 0.000 1.181 10 A CA 1.899 53.821 52.037 -0.191 0.000 0.623 10 A CB -1.465 17.302 19.000 -0.387 0.000 0.818 10 A HN 0.124 nan 8.150 nan 0.000 0.443 11 N N -0.263 118.363 118.700 -0.122 0.000 2.244 11 N HA -0.086 4.653 4.740 -0.003 0.000 0.183 11 N C 1.667 177.182 175.510 0.008 0.000 1.016 11 N CA 1.755 54.769 53.050 -0.060 0.000 0.866 11 N CB -0.752 37.701 38.487 -0.058 0.000 0.980 11 N HN 0.484 nan 8.380 nan 0.000 0.430 12 T N 1.240 115.825 114.554 0.052 0.000 2.746 12 T HA -0.083 4.266 4.350 -0.003 0.000 0.267 12 T C 1.609 176.465 174.700 0.259 0.000 1.039 12 T CA 1.050 63.246 62.100 0.159 0.000 1.142 12 T CB -0.099 68.875 68.868 0.176 0.000 0.866 12 T HN 0.375 nan 8.240 nan 0.000 0.444 13 E N 0.664 120.970 120.200 0.177 0.000 2.106 13 E HA -0.040 4.309 4.350 -0.003 0.000 0.192 13 E C 2.260 178.961 176.600 0.170 0.000 0.984 13 E CA 0.747 57.273 56.400 0.210 0.000 0.806 13 E CB -0.257 29.535 29.700 0.154 0.000 0.750 13 E HN 0.428 nan 8.360 nan 0.000 0.458 14 L N 0.663 121.936 121.223 0.083 0.000 2.017 14 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 14 L C 2.654 179.560 176.870 0.060 0.000 1.073 14 L CA 1.048 55.918 54.840 0.050 0.000 0.745 14 L CB -0.547 41.513 42.059 0.002 0.000 0.894 14 L HN 0.132 nan 8.230 nan 0.000 0.432 15 A N 0.070 122.916 122.820 0.042 0.000 1.873 15 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 15 A C 2.083 179.645 177.584 -0.037 0.000 1.193 15 A CA 1.819 53.839 52.037 -0.029 0.000 0.629 15 A CB -1.045 17.895 19.000 -0.100 0.000 0.826 15 A HN 0.301 nan 8.150 nan 0.000 0.447 16 F N 0.058 120.013 119.950 0.009 0.000 2.134 16 F HA -0.119 4.407 4.527 -0.003 0.000 0.299 16 F C 2.785 178.596 175.800 0.019 0.000 1.097 16 F CA 1.187 59.190 58.000 0.006 0.000 1.264 16 F CB -0.295 38.699 39.000 -0.011 0.000 1.001 16 F HN 0.264 nan 8.300 nan 0.000 0.479 17 A N -0.366 122.583 122.820 0.216 0.000 2.019 17 A HA -0.014 4.304 4.320 -0.003 0.000 0.219 17 A C 2.187 179.823 177.584 0.087 0.000 1.164 17 A CA 1.494 53.614 52.037 0.138 0.000 0.644 17 A CB -1.029 18.038 19.000 0.112 0.000 0.805 17 A HN 0.292 nan 8.150 nan 0.000 0.449 18 A N -2.087 120.772 122.820 0.066 0.000 2.218 18 A HA 0.429 4.747 4.320 -0.003 0.000 0.209 18 A C 1.704 179.306 177.584 0.029 0.000 1.168 18 A CA 1.157 53.221 52.037 0.044 0.000 0.804 18 A CB -0.646 18.379 19.000 0.041 0.000 0.834 18 A HN 1.811 nan 8.150 nan 0.000 0.482 19 G N -1.009 107.805 108.800 0.023 0.000 2.144 19 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.218 19 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.218 19 G C 0.023 174.887 174.900 -0.061 0.000 0.988 19 G CA 0.125 45.227 45.100 0.004 0.000 0.659 19 G HN 0.422 nan 8.290 nan 0.000 0.522 20 I N 1.519 122.011 120.570 -0.129 0.000 2.385 20 I HA 0.410 4.578 4.170 -0.003 0.000 0.294 20 I C 0.204 176.015 176.117 -0.509 0.000 0.988 20 I CA -0.411 60.761 61.300 -0.212 0.000 1.265 20 I CB 1.745 39.657 38.000 -0.147 0.000 1.388 20 I HN -0.007 nan 8.210 nan 0.000 0.480 21 T N 6.769 121.073 114.554 -0.417 0.000 2.853 21 T HA 0.325 4.673 4.350 -0.003 0.000 0.317 21 T C -2.313 172.180 174.700 -0.344 0.000 1.059 21 T CA -1.251 60.523 62.100 -0.544 0.000 0.954 21 T CB 0.686 69.418 68.868 -0.225 0.000 0.994 21 T HN 0.283 nan 8.240 nan 0.000 0.479 22 P HA 0.064 nan 4.420 nan 0.000 0.269 22 P C 1.035 178.286 177.300 -0.083 0.000 1.215 22 P CA -0.429 62.566 63.100 -0.174 0.000 0.780 22 P CB 0.584 32.210 31.700 -0.123 0.000 0.898 23 V N -0.548 119.331 119.914 -0.058 0.000 3.647 23 V HA 0.496 4.614 4.120 -0.003 0.000 0.279 23 V C 0.597 176.680 176.094 -0.018 0.000 1.314 23 V CA 0.732 63.014 62.300 -0.030 0.000 1.125 23 V CB -0.524 31.282 31.823 -0.029 0.000 0.907 23 V HN 0.598 nan 8.190 nan 0.000 0.434 24 G N 0.058 108.846 108.800 -0.020 0.000 2.761 24 G HA2 0.597 4.555 3.960 -0.003 0.000 0.296 24 G HA3 0.597 4.555 3.960 -0.003 0.000 0.296 24 G C -1.204 173.697 174.900 0.002 0.000 1.416 24 G CA 0.168 45.263 45.100 -0.008 0.000 1.105 24 G HN 0.988 nan 8.290 nan 0.000 0.565 25 V N -0.597 119.333 119.914 0.026 0.000 3.145 25 V HA 0.976 5.095 4.120 -0.003 0.000 0.311 25 V C 0.408 176.530 176.094 0.047 0.000 1.238 25 V CA -0.246 62.081 62.300 0.045 0.000 1.066 25 V CB 1.316 33.190 31.823 0.086 0.000 1.144 25 V HN 1.395 nan 8.190 nan 0.000 0.465 26 S N 0.451 116.192 115.700 0.067 0.000 2.745 26 S HA 0.670 5.139 4.470 -0.003 0.000 0.292 26 S C 0.289 174.954 174.600 0.107 0.000 1.133 26 S CA 0.087 58.341 58.200 0.089 0.000 0.998 26 S CB 1.198 64.465 63.200 0.111 0.000 1.087 26 S HN 2.031 nan 8.310 nan 0.000 0.551 27 S N -0.315 115.473 115.700 0.147 0.000 2.589 27 S HA 0.290 4.758 4.470 -0.003 0.000 0.265 27 S C -0.207 174.553 174.600 0.267 0.000 1.342 27 S CA -0.192 58.102 58.200 0.156 0.000 1.005 27 S CB -0.895 62.440 63.200 0.225 0.000 0.909 27 S HN 1.124 nan 8.310 nan 0.000 0.555 28 Y N -1.123 119.195 120.300 0.029 0.000 4.851 28 Y HA -0.230 4.319 4.550 -0.003 0.000 0.235 28 Y C 0.966 176.877 175.900 0.018 0.000 0.998 28 Y CA 0.827 58.937 58.100 0.016 0.000 1.980 28 Y CB -2.396 36.066 38.460 0.005 0.000 1.561 28 Y HN 0.659 nan 8.280 nan 0.000 0.585 29 S N 1.801 117.572 115.700 0.119 0.000 4.139 29 S HA 0.087 4.556 4.470 -0.003 0.000 0.215 29 S C 0.816 175.444 174.600 0.047 0.000 1.390 29 S CA 0.197 58.452 58.200 0.092 0.000 0.885 29 S CB -0.189 63.065 63.200 0.091 0.000 1.560 29 S HN 0.433 nan 8.310 nan 0.000 0.449 30 D N 0.338 120.777 120.400 0.064 0.000 2.340 30 D HA 0.015 4.653 4.640 -0.003 0.000 0.217 30 D C -0.063 176.274 176.300 0.061 0.000 1.081 30 D CA -0.091 53.931 54.000 0.036 0.000 0.842 30 D CB -0.046 40.780 40.800 0.044 0.000 0.934 30 D HN 0.500 nan 8.370 nan 0.000 0.511 31 Y N 0.004 120.256 120.300 -0.079 0.000 2.433 31 Y HA 0.437 4.987 4.550 -0.001 0.000 0.337 31 Y C -2.766 172.988 175.900 -0.244 0.000 1.026 31 Y CA -2.294 55.732 58.100 -0.122 0.000 1.037 31 Y CB 2.131 40.572 38.460 -0.032 0.000 1.245 31 Y HN -0.270 nan 8.280 nan 0.000 0.443 32 P HA 0.197 nan 4.420 nan 0.000 0.273 32 P C -2.288 174.571 177.300 -0.735 0.000 1.250 32 P CA -1.047 61.270 63.100 -1.305 0.000 0.793 32 P CB 0.557 31.604 31.700 -1.089 0.000 1.011 33 P HA -0.208 nan 4.420 nan 0.000 0.217 33 P C 1.303 178.453 177.300 -0.251 0.000 1.148 33 P CA 1.713 64.649 63.100 -0.273 0.000 0.828 33 P CB -0.223 31.366 31.700 -0.185 0.000 0.783 34 Q N -0.729 118.877 119.800 -0.323 0.000 2.181 34 Q HA -0.157 4.181 4.340 -0.003 0.000 0.205 34 Q C 2.217 178.126 176.000 -0.152 0.000 0.980 34 Q CA 1.618 57.300 55.803 -0.201 0.000 0.862 34 Q CB -0.786 27.858 28.738 -0.156 0.000 0.905 34 Q HN 0.216 nan 8.270 nan 0.000 0.429 35 A N 1.030 123.645 122.820 -0.343 0.000 2.019 35 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 35 A C 1.889 179.454 177.584 -0.031 0.000 1.164 35 A CA 1.322 53.289 52.037 -0.116 0.000 0.644 35 A CB -0.377 18.498 19.000 -0.208 0.000 0.805 35 A HN 0.378 nan 8.150 nan 0.000 0.449 36 Q N -0.463 119.291 119.800 -0.076 0.000 2.364 36 Q HA -0.121 4.217 4.340 -0.003 0.000 0.209 36 Q C 1.350 177.337 176.000 -0.022 0.000 0.977 36 Q CA 1.351 57.127 55.803 -0.045 0.000 0.885 36 Q CB -0.128 28.574 28.738 -0.059 0.000 0.941 36 Q HN 0.643 nan 8.270 nan 0.000 0.464 37 K N -0.016 120.378 120.400 -0.011 0.000 2.404 37 K HA 0.170 4.488 4.320 -0.003 0.000 0.194 37 K C 0.132 176.745 176.600 0.022 0.000 1.023 37 K CA 0.015 56.304 56.287 0.003 0.000 1.094 37 K CB 0.555 33.057 32.500 0.002 0.000 0.841 37 K HN 0.134 nan 8.250 nan 0.000 0.523 38 I N 2.874 123.468 120.570 0.040 0.000 2.472 38 I HA 0.001 4.169 4.170 -0.003 0.000 0.290 38 I C 0.642 176.777 176.117 0.030 0.000 1.016 38 I CA -0.736 60.593 61.300 0.048 0.000 1.348 38 I CB 0.964 39.017 38.000 0.088 0.000 1.417 38 I HN 0.187 nan 8.210 nan 0.000 0.521 39 E N 6.142 126.354 120.200 0.020 0.000 2.415 39 E HA 0.081 4.429 4.350 -0.003 0.000 0.262 39 E C -0.949 175.661 176.600 0.016 0.000 1.038 39 E CA -0.492 55.916 56.400 0.013 0.000 0.921 39 E CB 0.599 30.303 29.700 0.007 0.000 0.950 39 E HN 0.502 nan 8.360 nan 0.000 0.438 40 Q N 1.198 121.007 119.800 0.015 0.000 2.243 40 Q HA 0.235 4.573 4.340 -0.003 0.000 0.252 40 Q C 0.318 176.328 176.000 0.015 0.000 0.909 40 Q CA -0.404 55.412 55.803 0.021 0.000 0.922 40 Q CB 1.914 30.667 28.738 0.025 0.000 1.215 40 Q HN 0.668 nan 8.270 nan 0.000 0.427 41 V N -1.859 118.064 119.914 0.016 0.000 3.432 41 V HA 0.315 4.433 4.120 -0.003 0.000 0.298 41 V C -0.112 175.988 176.094 0.010 0.000 1.464 41 V CA 0.102 62.405 62.300 0.005 0.000 1.046 41 V CB 0.431 32.249 31.823 -0.008 0.000 0.887 41 V HN 0.646 nan 8.190 nan 0.000 0.441 42 S N 0.112 115.830 115.700 0.029 0.000 2.565 42 S HA 0.834 5.302 4.470 -0.003 0.000 0.269 42 S C -0.387 174.262 174.600 0.083 0.000 1.153 42 S CA 0.190 58.415 58.200 0.042 0.000 0.835 42 S CB 2.073 65.295 63.200 0.036 0.000 1.122 42 S HN 1.130 nan 8.310 nan 0.000 0.462 43 T N -2.111 112.503 114.554 0.100 0.000 2.654 43 T HA 0.491 4.839 4.350 -0.003 0.000 0.289 43 T C 0.459 175.289 174.700 0.215 0.000 1.062 43 T CA -0.425 61.778 62.100 0.170 0.000 1.041 43 T CB 0.172 69.132 68.868 0.153 0.000 1.417 43 T HN 0.967 nan 8.240 nan 0.000 0.510 44 W N 1.344 122.677 121.300 0.056 0.000 2.290 44 W HA -0.125 4.533 4.660 -0.003 0.000 0.318 44 W C 1.620 178.124 176.519 -0.026 0.000 1.248 44 W CA 2.109 59.455 57.345 0.000 0.000 1.263 44 W CB -0.709 28.738 29.460 -0.022 0.000 1.147 44 W HN 0.782 nan 8.180 nan 0.000 0.494 45 Q N -1.126 118.575 119.800 -0.166 0.000 2.140 45 Q HA 0.272 4.610 4.340 -0.003 0.000 0.227 45 Q C 0.590 176.498 176.000 -0.154 0.000 0.798 45 Q CA 0.274 55.884 55.803 -0.321 0.000 0.987 45 Q CB 1.168 29.530 28.738 -0.627 0.000 1.161 45 Q HN 0.161 nan 8.270 nan 0.000 0.480 49 L N 0.659 121.869 121.223 -0.021 0.000 2.083 49 L HA -0.094 4.244 4.340 -0.003 0.000 0.209 49 L C 1.927 178.785 176.870 -0.020 0.000 1.083 49 L CA 0.980 55.806 54.840 -0.023 0.000 0.752 49 L CB -0.039 42.008 42.059 -0.021 0.000 0.899 49 L HN 0.376 nan 8.230 nan 0.000 0.433 50 E N 0.173 120.363 120.200 -0.016 0.000 2.058 50 E HA -0.263 4.085 4.350 -0.003 0.000 0.194 50 E C 2.234 178.826 176.600 -0.014 0.000 0.997 50 E CA 1.287 57.679 56.400 -0.013 0.000 0.801 50 E CB -0.271 29.422 29.700 -0.011 0.000 0.746 50 E HN 0.257 nan 8.360 nan 0.000 0.450 51 R N 0.849 121.340 120.500 -0.014 0.000 2.090 51 R HA 0.056 4.395 4.340 -0.003 0.000 0.228 51 R C 2.365 178.654 176.300 -0.018 0.000 1.110 51 R CA 0.664 56.756 56.100 -0.013 0.000 0.973 51 R CB -0.575 29.719 30.300 -0.011 0.000 0.869 51 R HN 0.159 nan 8.270 nan 0.000 0.440 52 I N -0.344 120.211 120.570 -0.024 0.000 2.226 52 I HA -0.279 3.890 4.170 -0.003 0.000 0.245 52 I C 1.939 178.038 176.117 -0.031 0.000 1.100 52 I CA 1.147 62.427 61.300 -0.033 0.000 1.374 52 I CB -0.209 37.764 38.000 -0.044 0.000 1.057 52 I HN -0.024 nan 8.210 nan 0.000 0.413 53 V N 0.942 120.841 119.914 -0.025 0.000 2.295 53 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 53 V C 2.704 178.789 176.094 -0.016 0.000 1.049 53 V CA 1.999 64.287 62.300 -0.020 0.000 1.024 53 V CB -1.044 30.769 31.823 -0.016 0.000 0.648 53 V HN 0.502 nan 8.190 nan 0.000 0.447 54 A N -0.429 122.383 122.820 -0.014 0.000 1.978 54 A HA -0.145 4.173 4.320 -0.003 0.000 0.220 54 A C 2.134 179.711 177.584 -0.011 0.000 1.170 54 A CA 1.609 53.639 52.037 -0.011 0.000 0.636 54 A CB -0.569 18.426 19.000 -0.009 0.000 0.810 54 A HN 0.534 nan 8.150 nan 0.000 0.448 55 L N -1.275 119.939 121.223 -0.015 0.000 2.551 55 L HA -0.022 4.317 4.340 -0.003 0.000 0.228 55 L C 0.187 177.048 176.870 -0.015 0.000 1.153 55 L CA 0.311 55.142 54.840 -0.016 0.000 0.851 55 L CB -0.329 41.717 42.059 -0.021 0.000 0.959 55 L HN 0.337 nan 8.230 nan 0.000 0.451 56 K N 0.123 120.514 120.400 -0.014 0.000 3.730 56 K HA -0.164 4.154 4.320 -0.003 0.000 0.276 56 K C -2.264 174.329 176.600 -0.011 0.000 0.904 56 K CA -0.202 56.079 56.287 -0.010 0.000 0.741 56 K CB -1.280 31.218 32.500 -0.002 0.000 1.542 56 K HN 0.257 nan 8.250 nan 0.000 0.446 57 P HA 0.084 nan 4.420 nan 0.000 0.277 57 P C -0.194 177.092 177.300 -0.024 0.000 1.240 57 P CA -0.201 62.877 63.100 -0.037 0.000 0.798 57 P CB 0.880 32.537 31.700 -0.072 0.000 0.979 58 D N 0.549 120.949 120.400 -0.000 0.000 2.271 58 D HA 0.093 4.732 4.640 -0.003 0.000 0.206 58 D C 0.350 176.585 176.300 -0.109 0.000 0.967 58 D CA 1.058 55.103 54.000 0.074 0.000 0.867 58 D CB 0.340 41.303 40.800 0.272 0.000 0.960 58 D HN 0.178 nan 8.370 nan 0.000 0.509 59 L N 0.376 121.426 121.223 -0.288 0.000 2.482 59 L HA 0.336 4.674 4.340 -0.003 0.000 0.263 59 L C -1.685 174.967 176.870 -0.363 0.000 0.957 59 L CA -0.713 53.807 54.840 -0.532 0.000 0.836 59 L CB 2.524 43.878 42.059 -1.175 0.000 1.324 59 L HN -0.363 nan 8.230 nan 0.000 0.406 60 V N 5.951 125.664 119.914 -0.334 0.000 2.378 60 V HA 0.469 4.587 4.120 -0.003 0.000 0.288 60 V C -0.019 175.885 176.094 -0.317 0.000 1.016 60 V CA -0.364 61.770 62.300 -0.277 0.000 0.840 60 V CB 1.543 33.220 31.823 -0.243 0.000 0.994 60 V HN 0.578 nan 8.190 nan 0.000 0.431 61 I N 5.054 125.467 120.570 -0.263 0.000 2.281 61 I HA 0.537 4.705 4.170 -0.003 0.000 0.293 61 I C 0.770 176.764 176.117 -0.205 0.000 1.085 61 I CA 0.058 61.220 61.300 -0.231 0.000 1.257 61 I CB 0.903 38.801 38.000 -0.170 0.000 1.430 61 I HN 0.662 nan 8.210 nan 0.000 0.489 62 A N 6.614 129.243 122.820 -0.317 0.000 2.264 62 A HA 0.519 4.838 4.320 -0.003 0.000 0.304 62 A C -1.341 176.273 177.584 0.049 0.000 1.100 62 A CA -0.341 51.493 52.037 -0.338 0.000 0.839 62 A CB 0.851 19.196 19.000 -1.092 0.000 1.121 62 A HN 0.746 nan 8.150 nan 0.000 0.496 63 W N 2.249 123.540 121.300 -0.015 0.000 2.393 63 W HA 0.454 5.113 4.660 -0.002 0.000 0.315 63 W C -0.356 176.359 176.519 0.328 0.000 1.009 63 W CA -1.410 56.014 57.345 0.131 0.000 1.313 63 W CB 0.511 29.989 29.460 0.029 0.000 1.269 63 W HN 0.668 nan 8.180 nan 0.000 0.420 64 R N 3.884 124.704 120.500 0.534 0.000 2.446 64 R HA 0.321 4.660 4.340 -0.003 0.000 0.314 64 R C 1.145 177.300 176.300 -0.242 0.000 1.003 64 R CA 1.547 57.740 56.100 0.155 0.000 1.018 64 R CB 0.086 30.418 30.300 0.053 0.000 0.945 64 R HN 0.986 nan 8.270 nan 0.000 0.419 65 G N 2.110 110.698 108.800 -0.353 0.000 2.279 65 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.223 65 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.223 65 G C 0.813 175.216 174.900 -0.828 0.000 1.015 65 G CA 0.012 44.801 45.100 -0.517 0.000 0.621 65 G HN 0.720 nan 8.290 nan 0.000 0.506 66 G N 0.551 108.583 108.800 -1.280 0.000 2.497 66 G HA2 0.225 4.183 3.960 -0.003 0.000 0.210 66 G HA3 0.225 4.183 3.960 -0.003 0.000 0.210 66 G C 0.533 175.212 174.900 -0.369 0.000 1.177 66 G CA 0.715 45.061 45.100 -1.256 0.000 0.822 66 G HN 0.505 nan 8.290 nan 0.000 0.550 67 N N 1.382 120.006 118.700 -0.127 0.000 2.499 67 N HA 0.461 5.200 4.740 -0.003 0.000 0.281 67 N C -0.039 175.499 175.510 0.047 0.000 1.098 67 N CA -0.157 52.901 53.050 0.013 0.000 0.979 67 N CB 1.701 40.219 38.487 0.051 0.000 1.121 67 N HN 0.244 nan 8.380 nan 0.000 0.466 68 A N 1.595 124.422 122.820 0.013 0.000 2.524 68 A HA 0.027 4.346 4.320 -0.003 0.000 0.250 68 A C 1.189 178.835 177.584 0.103 0.000 1.078 68 A CA -0.104 51.941 52.037 0.014 0.000 0.761 68 A CB -0.017 18.966 19.000 -0.028 0.000 1.012 68 A HN 0.727 nan 8.150 nan 0.000 0.500 69 E N 1.636 121.900 120.200 0.108 0.000 2.110 69 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 69 E C 2.016 178.688 176.600 0.120 0.000 0.988 69 E CA 1.458 57.962 56.400 0.172 0.000 0.804 69 E CB -0.031 29.670 29.700 0.002 0.000 0.745 69 E HN 0.790 nan 8.360 nan 0.000 0.458 70 R N 0.934 121.463 120.500 0.048 0.000 2.127 70 R HA -0.194 4.144 4.340 -0.003 0.000 0.238 70 R C 2.078 178.398 176.300 0.032 0.000 1.134 70 R CA 1.517 57.634 56.100 0.028 0.000 0.975 70 R CB 0.122 30.422 30.300 0.000 0.000 0.865 70 R HN 0.232 nan 8.270 nan 0.000 0.447 71 Q N -0.774 119.046 119.800 0.034 0.000 2.033 71 Q HA -0.060 4.278 4.340 -0.003 0.000 0.196 71 Q C 2.167 178.181 176.000 0.024 0.000 0.970 71 Q CA 1.461 57.273 55.803 0.016 0.000 0.828 71 Q CB 0.146 28.883 28.738 -0.002 0.000 0.895 71 Q HN 0.169 nan 8.270 nan 0.000 0.440 72 V N 1.986 121.933 119.914 0.055 0.000 2.343 72 V HA -0.243 3.876 4.120 -0.003 0.000 0.247 72 V C 1.417 177.554 176.094 0.070 0.000 1.051 72 V CA 1.937 64.244 62.300 0.011 0.000 1.036 72 V CB -0.566 31.219 31.823 -0.062 0.000 0.654 72 V HN 0.304 nan 8.190 nan 0.000 0.451 73 D N -0.246 120.251 120.400 0.160 0.000 2.265 73 D HA -0.172 4.466 4.640 -0.003 0.000 0.208 73 D C 2.288 178.627 176.300 0.065 0.000 0.977 73 D CA 0.888 54.971 54.000 0.139 0.000 0.871 73 D CB -0.244 40.632 40.800 0.127 0.000 0.925 73 D HN 0.547 nan 8.370 nan 0.000 0.485 74 Q N -0.252 119.571 119.800 0.038 0.000 2.226 74 Q HA -0.052 4.287 4.340 -0.003 0.000 0.204 74 Q C 2.212 178.216 176.000 0.006 0.000 0.975 74 Q CA 0.533 56.346 55.803 0.016 0.000 0.866 74 Q CB 0.013 28.754 28.738 0.005 0.000 0.915 74 Q HN 0.370 nan 8.270 nan 0.000 0.440 75 L N -0.204 121.017 121.223 -0.003 0.000 2.141 75 L HA -0.117 4.221 4.340 -0.003 0.000 0.209 75 L C 2.467 179.334 176.870 -0.005 0.000 1.094 75 L CA 0.704 55.532 54.840 -0.020 0.000 0.763 75 L CB -0.568 41.458 42.059 -0.056 0.000 0.908 75 L HN 0.182 nan 8.230 nan 0.000 0.437 76 A N -0.171 122.659 122.820 0.017 0.000 1.902 76 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 76 A C 2.506 180.103 177.584 0.022 0.000 1.181 76 A CA 2.060 54.115 52.037 0.030 0.000 0.623 76 A CB -0.613 18.422 19.000 0.058 0.000 0.818 76 A HN 0.378 nan 8.150 nan 0.000 0.443 77 S N -0.168 115.544 115.700 0.020 0.000 2.419 77 S HA -0.052 4.416 4.470 -0.003 0.000 0.235 77 S C 1.365 175.970 174.600 0.009 0.000 1.019 77 S CA 1.294 59.502 58.200 0.014 0.000 0.982 77 S CB -0.326 62.881 63.200 0.012 0.000 0.789 77 S HN 0.512 nan 8.310 nan 0.000 0.490 78 L N 0.600 121.825 121.223 0.005 0.000 2.628 78 L HA 0.289 4.627 4.340 -0.003 0.000 0.229 78 L C 1.512 178.383 176.870 0.002 0.000 1.137 78 L CA 0.150 54.991 54.840 0.001 0.000 0.909 78 L CB -0.490 41.566 42.059 -0.005 0.000 1.137 78 L HN 0.435 nan 8.230 nan 0.000 0.470 79 G N 1.271 110.074 108.800 0.006 0.000 2.179 79 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.257 79 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.257 79 G C 0.171 175.074 174.900 0.005 0.000 1.010 79 G CA -0.024 45.082 45.100 0.010 0.000 0.736 79 G HN 0.348 nan 8.290 nan 0.000 0.513 80 I N 0.702 121.266 120.570 -0.010 0.000 2.342 80 I HA 0.232 4.400 4.170 -0.003 0.000 0.291 80 I C 0.817 176.907 176.117 -0.046 0.000 1.010 80 I CA -0.603 60.679 61.300 -0.030 0.000 1.308 80 I CB 1.053 39.024 38.000 -0.048 0.000 1.400 80 I HN -0.032 nan 8.210 nan 0.000 0.488 81 K N 5.203 125.572 120.400 -0.052 0.000 2.412 81 K HA 0.378 4.696 4.320 -0.003 0.000 0.281 81 K C -0.499 176.001 176.600 -0.167 0.000 1.027 81 K CA -0.198 56.045 56.287 -0.073 0.000 0.989 81 K CB 1.165 33.640 32.500 -0.041 0.000 0.935 81 K HN 0.340 nan 8.250 nan 0.000 0.475 85 V N 2.846 122.951 119.914 0.319 0.000 2.483 85 V HA 0.532 4.651 4.120 -0.003 0.000 0.295 85 V C -0.562 175.719 176.094 0.312 0.000 1.035 85 V CA -0.293 62.142 62.300 0.225 0.000 0.896 85 V CB 1.962 33.849 31.823 0.106 0.000 0.986 85 V HN 0.455 nan 8.190 nan 0.000 0.447 86 D N 3.261 123.795 120.400 0.223 0.000 3.118 86 D HA 0.346 4.984 4.640 -0.003 0.000 0.286 86 D C 0.031 176.417 176.300 0.143 0.000 1.255 86 D CA -0.201 53.942 54.000 0.239 0.000 0.748 86 D CB 0.730 41.644 40.800 0.190 0.000 1.332 86 D HN 0.743 nan 8.370 nan 0.000 0.575 87 A N 0.600 123.474 122.820 0.091 0.000 2.491 87 A HA 0.440 4.758 4.320 -0.003 0.000 0.261 87 A C 1.312 178.925 177.584 0.048 0.000 1.101 87 A CA 0.342 52.403 52.037 0.040 0.000 0.772 87 A CB 0.117 19.111 19.000 -0.011 0.000 1.043 87 A HN 0.410 nan 8.150 nan 0.000 0.501 88 T N -0.890 113.692 114.554 0.046 0.000 3.085 88 T HA 0.429 4.777 4.350 -0.003 0.000 0.264 88 T C 0.367 175.072 174.700 0.009 0.000 1.019 88 T CA 0.394 62.526 62.100 0.053 0.000 0.910 88 T CB -0.661 68.249 68.868 0.070 0.000 1.059 88 T HN 1.393 nan 8.240 nan 0.000 0.542 89 S N -0.402 115.283 115.700 -0.026 0.000 2.615 89 S HA 0.575 5.043 4.470 -0.003 0.000 0.269 89 S C 0.438 174.955 174.600 -0.137 0.000 1.161 89 S CA -0.983 57.170 58.200 -0.078 0.000 0.817 89 S CB 0.662 63.830 63.200 -0.054 0.000 1.131 89 S HN -0.102 nan 8.310 nan 0.000 0.467 90 I N 1.271 121.677 120.570 -0.274 0.000 2.226 90 I HA -0.107 4.062 4.170 -0.003 0.000 0.245 90 I C 2.310 178.311 176.117 -0.192 0.000 1.100 90 I CA 1.661 62.758 61.300 -0.340 0.000 1.374 90 I CB -1.512 36.004 38.000 -0.807 0.000 1.057 90 I HN 0.771 nan 8.210 nan 0.000 0.413 91 E N 0.699 120.811 120.200 -0.147 0.000 2.118 91 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 91 E C 2.200 178.782 176.600 -0.030 0.000 0.992 91 E CA 1.085 57.453 56.400 -0.052 0.000 0.804 91 E CB -0.242 29.450 29.700 -0.013 0.000 0.741 91 E HN 0.524 nan 8.360 nan 0.000 0.458 92 Q N -0.281 119.498 119.800 -0.034 0.000 2.230 92 Q HA -0.016 4.323 4.340 -0.003 0.000 0.202 92 Q C 2.091 178.082 176.000 -0.014 0.000 0.963 92 Q CA 0.714 56.511 55.803 -0.010 0.000 0.866 92 Q CB 0.047 28.786 28.738 0.002 0.000 0.931 92 Q HN 0.352 nan 8.270 nan 0.000 0.452 93 I N 0.342 120.888 120.570 -0.040 0.000 2.202 93 I HA -0.232 3.936 4.170 -0.003 0.000 0.242 93 I C 2.371 178.476 176.117 -0.021 0.000 1.091 93 I CA 0.871 62.147 61.300 -0.040 0.000 1.368 93 I CB -0.377 37.583 38.000 -0.066 0.000 1.058 93 I HN 0.151 nan 8.210 nan 0.000 0.410 94 A N 1.008 123.815 122.820 -0.022 0.000 1.902 94 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 94 A C 2.041 179.632 177.584 0.012 0.000 1.181 94 A CA 2.388 54.424 52.037 -0.002 0.000 0.623 94 A CB -0.938 18.062 19.000 0.000 0.000 0.818 94 A HN 0.494 nan 8.150 nan 0.000 0.443 95 N N 0.157 118.864 118.700 0.012 0.000 2.120 95 N HA -0.084 4.654 4.740 -0.003 0.000 0.188 95 N C 1.712 177.242 175.510 0.032 0.000 1.024 95 N CA 1.887 54.951 53.050 0.024 0.000 0.852 95 N CB -0.338 38.164 38.487 0.025 0.000 1.003 95 N HN 0.355 nan 8.380 nan 0.000 0.424 96 A N 0.494 123.329 122.820 0.025 0.000 1.902 96 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 96 A C 2.289 179.894 177.584 0.035 0.000 1.181 96 A CA 1.102 53.156 52.037 0.030 0.000 0.623 96 A CB -0.850 18.159 19.000 0.014 0.000 0.818 96 A HN 0.376 nan 8.150 nan 0.000 0.443 97 L N -1.092 120.148 121.223 0.028 0.000 2.012 97 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 97 L C 2.880 179.779 176.870 0.049 0.000 1.073 97 L CA 1.628 56.490 54.840 0.036 0.000 0.748 97 L CB -0.482 41.594 42.059 0.028 0.000 0.891 97 L HN 0.354 nan 8.230 nan 0.000 0.431 98 R N -0.539 119.988 120.500 0.045 0.000 2.120 98 R HA -0.145 4.194 4.340 -0.003 0.000 0.234 98 R C 2.276 178.617 176.300 0.068 0.000 1.123 98 R CA 0.948 57.077 56.100 0.048 0.000 0.975 98 R CB -0.202 30.122 30.300 0.039 0.000 0.866 98 R HN 0.459 nan 8.270 nan 0.000 0.446 99 Q N 0.362 120.210 119.800 0.081 0.000 2.291 99 Q HA -0.065 4.273 4.340 -0.003 0.000 0.205 99 Q C 1.922 178.041 176.000 0.198 0.000 0.970 99 Q CA 0.945 56.820 55.803 0.120 0.000 0.876 99 Q CB 0.171 28.972 28.738 0.105 0.000 0.935 99 Q HN 0.412 nan 8.270 nan 0.000 0.455 100 L N -0.292 121.028 121.223 0.162 0.000 2.558 100 L HA 0.068 4.406 4.340 -0.003 0.000 0.225 100 L C 2.275 179.272 176.870 0.211 0.000 1.128 100 L CA 0.155 55.129 54.840 0.222 0.000 0.868 100 L CB -0.380 41.742 42.059 0.105 0.000 1.006 100 L HN 0.052 nan 8.230 nan 0.000 0.454 101 A N 1.452 124.346 122.820 0.123 0.000 1.873 101 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 101 A C -0.071 177.527 177.584 0.024 0.000 1.193 101 A CA 1.762 53.837 52.037 0.063 0.000 0.629 101 A CB -1.740 17.281 19.000 0.034 0.000 0.826 101 A HN 0.257 nan 8.150 nan 0.000 0.447 102 P HA -0.146 nan 4.420 nan 0.000 0.219 102 P C 0.421 177.516 177.300 -0.343 0.000 1.146 102 P CA 1.186 64.144 63.100 -0.236 0.000 0.808 102 P CB -0.157 31.321 31.700 -0.371 0.000 0.779 103 W N -1.065 120.221 121.300 -0.022 0.000 3.353 103 W HA 0.280 4.938 4.660 -0.003 0.000 0.304 103 W C 0.827 177.321 176.519 -0.042 0.000 1.273 103 W CA -0.042 57.284 57.345 -0.032 0.000 1.773 103 W CB -0.073 29.365 29.460 -0.036 0.000 1.095 103 W HN -0.169 nan 8.180 nan 0.000 0.676 104 S N 1.310 117.074 115.700 0.107 0.000 2.549 104 S HA 0.302 4.771 4.470 -0.003 0.000 0.297 104 S C -0.992 173.614 174.600 0.011 0.000 1.115 104 S CA -1.746 56.485 58.200 0.052 0.000 1.059 104 S CB 1.554 64.779 63.200 0.042 0.000 1.046 104 S HN -0.169 nan 8.310 nan 0.000 0.506 105 P HA -0.015 nan 4.420 nan 0.000 0.226 105 P C -0.374 176.922 177.300 -0.007 0.000 1.153 105 P CA 0.851 63.947 63.100 -0.007 0.000 0.777 105 P CB 0.115 31.810 31.700 -0.009 0.000 0.794 106 Q N 0.208 120.007 119.800 -0.001 0.000 3.244 106 Q HA 0.190 4.528 4.340 -0.003 0.000 0.249 106 Q C -1.918 174.087 176.000 0.007 0.000 0.951 106 Q CA -1.729 54.075 55.803 0.002 0.000 0.740 106 Q CB 1.594 30.336 28.738 0.007 0.000 1.334 106 Q HN 0.162 nan 8.270 nan 0.000 0.448 107 P HA -0.212 nan 4.420 nan 0.000 0.221 107 P C 0.521 177.827 177.300 0.011 0.000 1.145 107 P CA 1.311 64.415 63.100 0.006 0.000 0.795 107 P CB 0.500 32.194 31.700 -0.010 0.000 0.775 108 D N -0.155 120.250 120.400 0.008 0.000 2.269 108 D HA -0.111 4.527 4.640 -0.003 0.000 0.208 108 D C 2.149 178.459 176.300 0.017 0.000 0.963 108 D CA 0.762 54.768 54.000 0.011 0.000 0.864 108 D CB -0.225 40.580 40.800 0.008 0.000 0.936 108 D HN 0.055 nan 8.370 nan 0.000 0.505 109 K N -0.266 120.146 120.400 0.020 0.000 2.148 109 K HA -0.051 4.267 4.320 -0.003 0.000 0.204 109 K C 1.909 178.528 176.600 0.032 0.000 1.050 109 K CA 1.004 57.307 56.287 0.027 0.000 0.942 109 K CB -0.029 32.489 32.500 0.030 0.000 0.724 109 K HN 0.113 nan 8.250 nan 0.000 0.446 110 A N 1.487 124.326 122.820 0.032 0.000 1.873 110 A HA -0.137 4.181 4.320 -0.003 0.000 0.215 110 A C 1.862 179.466 177.584 0.032 0.000 1.186 110 A CA 1.369 53.428 52.037 0.036 0.000 0.616 110 A CB -0.379 18.646 19.000 0.042 0.000 0.823 110 A HN 0.309 nan 8.150 nan 0.000 0.442 111 E N 0.209 120.425 120.200 0.027 0.000 2.077 111 E HA -0.222 4.127 4.350 -0.003 0.000 0.193 111 E C 2.173 178.787 176.600 0.023 0.000 0.989 111 E CA 1.474 57.888 56.400 0.024 0.000 0.800 111 E CB -0.479 29.233 29.700 0.019 0.000 0.746 111 E HN 0.783 nan 8.360 nan 0.000 0.452 112 Q N 0.306 120.120 119.800 0.023 0.000 2.079 112 Q HA -0.058 4.280 4.340 -0.003 0.000 0.200 112 Q C 2.222 178.236 176.000 0.025 0.000 0.974 112 Q CA 1.322 57.138 55.803 0.022 0.000 0.840 112 Q CB -0.196 28.554 28.738 0.021 0.000 0.898 112 Q HN 0.232 nan 8.270 nan 0.000 0.430 113 A N 1.222 124.059 122.820 0.028 0.000 1.902 113 A HA -0.154 4.165 4.320 -0.003 0.000 0.217 113 A C 2.293 179.892 177.584 0.024 0.000 1.181 113 A CA 1.680 53.734 52.037 0.029 0.000 0.623 113 A CB -0.756 18.267 19.000 0.038 0.000 0.818 113 A HN 0.401 nan 8.150 nan 0.000 0.443 114 A N -1.156 121.679 122.820 0.025 0.000 1.873 114 A HA -0.154 4.165 4.320 -0.003 0.000 0.215 114 A C 2.165 179.764 177.584 0.025 0.000 1.186 114 A CA 2.045 54.096 52.037 0.022 0.000 0.616 114 A CB -0.499 18.515 19.000 0.024 0.000 0.823 114 A HN 0.514 nan 8.150 nan 0.000 0.442 115 Q N 0.035 119.851 119.800 0.027 0.000 2.079 115 Q HA -0.111 4.227 4.340 -0.003 0.000 0.200 115 Q C 2.295 178.314 176.000 0.032 0.000 0.974 115 Q CA 2.098 57.919 55.803 0.029 0.000 0.840 115 Q CB -0.519 28.234 28.738 0.025 0.000 0.898 115 Q HN 0.576 nan 8.270 nan 0.000 0.430 116 S N -0.771 114.945 115.700 0.027 0.000 2.368 116 S HA -0.134 4.335 4.470 -0.003 0.000 0.225 116 S C 1.759 176.379 174.600 0.032 0.000 1.030 116 S CA 1.208 59.424 58.200 0.026 0.000 0.999 116 S CB -0.453 62.758 63.200 0.019 0.000 0.844 116 S HN 0.454 nan 8.310 nan 0.000 0.459 117 L N 1.715 122.955 121.223 0.029 0.000 2.017 117 L HA 0.057 4.395 4.340 -0.003 0.000 0.208 117 L C 2.165 179.078 176.870 0.073 0.000 1.073 117 L CA 1.746 56.605 54.840 0.032 0.000 0.745 117 L CB -0.858 41.205 42.059 0.007 0.000 0.894 117 L HN 0.409 nan 8.230 nan 0.000 0.432 118 L N -0.699 120.567 121.223 0.071 0.000 2.046 118 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 118 L C 2.305 179.251 176.870 0.127 0.000 1.077 118 L CA 1.399 56.307 54.840 0.114 0.000 0.747 118 L CB -0.876 41.231 42.059 0.080 0.000 0.896 118 L HN 0.292 nan 8.230 nan 0.000 0.432 119 D N -0.219 120.228 120.400 0.078 0.000 2.097 119 D HA -0.196 4.443 4.640 -0.003 0.000 0.195 119 D C 2.305 178.640 176.300 0.058 0.000 0.989 119 D CA 1.162 55.196 54.000 0.057 0.000 0.827 119 D CB -0.201 40.621 40.800 0.037 0.000 0.966 119 D HN 0.385 nan 8.370 nan 0.000 0.456 120 Q N -0.833 119.007 119.800 0.068 0.000 2.124 120 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 120 Q C 2.039 178.099 176.000 0.100 0.000 0.977 120 Q CA 0.915 56.755 55.803 0.063 0.000 0.850 120 Q CB -0.171 28.595 28.738 0.046 0.000 0.901 120 Q HN 0.392 nan 8.270 nan 0.000 0.429 121 Y N 0.950 121.256 120.300 0.010 0.000 2.163 121 Y HA -0.167 4.381 4.550 -0.003 0.000 0.288 121 Y C 2.210 178.128 175.900 0.030 0.000 1.136 121 Y CA 1.242 59.352 58.100 0.018 0.000 1.147 121 Y CB -0.522 37.947 38.460 0.015 0.000 0.987 121 Y HN 0.050 nan 8.280 nan 0.000 0.509 122 A N 0.383 123.144 122.820 -0.098 0.000 1.908 122 A HA -0.293 4.025 4.320 -0.003 0.000 0.218 122 A C 2.303 179.805 177.584 -0.137 0.000 1.181 122 A CA 1.988 53.922 52.037 -0.173 0.000 0.627 122 A CB -1.070 17.913 19.000 -0.028 0.000 0.818 122 A HN 0.687 nan 8.150 nan 0.000 0.445 123 Q N -1.054 118.711 119.800 -0.059 0.000 2.061 123 Q HA -0.200 4.138 4.340 -0.003 0.000 0.204 123 Q C 1.989 177.977 176.000 -0.021 0.000 0.984 123 Q CA 1.811 57.596 55.803 -0.030 0.000 0.846 123 Q CB -0.245 28.493 28.738 -0.000 0.000 0.902 123 Q HN 0.509 nan 8.270 nan 0.000 0.421 124 L N 1.193 122.407 121.223 -0.016 0.000 2.046 124 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 124 L C 2.374 179.271 176.870 0.046 0.000 1.077 124 L CA 1.847 56.728 54.840 0.069 0.000 0.747 124 L CB -0.481 41.605 42.059 0.046 0.000 0.896 124 L HN 0.150 nan 8.230 nan 0.000 0.432 125 K N -0.878 119.418 120.400 -0.173 0.000 2.032 125 K HA -0.194 4.124 4.320 -0.003 0.000 0.209 125 K C 1.959 178.523 176.600 -0.060 0.000 1.048 125 K CA 1.438 57.614 56.287 -0.185 0.000 0.927 125 K CB -0.179 32.079 32.500 -0.404 0.000 0.712 125 K HN 0.414 nan 8.250 nan 0.000 0.441 126 A N 1.040 123.819 122.820 -0.069 0.000 1.898 126 A HA -0.217 4.102 4.320 -0.003 0.000 0.216 126 A C 2.059 179.618 177.584 -0.041 0.000 1.181 126 A CA 1.591 53.601 52.037 -0.046 0.000 0.620 126 A CB -0.592 18.379 19.000 -0.048 0.000 0.819 126 A HN 0.553 nan 8.150 nan 0.000 0.442 127 Q N -1.977 117.801 119.800 -0.036 0.000 2.170 127 Q HA -0.178 4.161 4.340 -0.003 0.000 0.203 127 Q C 0.720 176.550 176.000 -0.285 0.000 0.976 127 Q CA 1.682 57.403 55.803 -0.137 0.000 0.858 127 Q CB -0.122 28.549 28.738 -0.112 0.000 0.907 127 Q HN 0.779 nan 8.270 nan 0.000 0.433 128 Y N -1.568 118.709 120.300 -0.038 0.000 2.584 128 Y HA 0.389 4.938 4.550 -0.003 0.000 0.254 128 Y C 1.532 177.418 175.900 -0.023 0.000 1.177 128 Y CA 0.107 58.192 58.100 -0.025 0.000 1.216 128 Y CB 0.391 38.841 38.460 -0.018 0.000 1.172 128 Y HN 0.181 nan 8.280 nan 0.000 0.529 129 A N -0.216 122.640 122.820 0.059 0.000 2.070 129 A HA -0.161 4.158 4.320 -0.003 0.000 0.220 129 A C 1.584 179.180 177.584 0.021 0.000 1.159 129 A CA 1.958 54.015 52.037 0.032 0.000 0.656 129 A CB -0.247 18.754 19.000 0.002 0.000 0.800 129 A HN 0.269 nan 8.150 nan 0.000 0.453 130 D N 0.089 120.491 120.400 0.002 0.000 2.323 130 D HA 0.013 4.651 4.640 -0.003 0.000 0.209 130 D C 0.276 176.583 176.300 0.012 0.000 0.973 130 D CA 0.436 54.433 54.000 -0.005 0.000 0.874 130 D CB -0.008 40.773 40.800 -0.032 0.000 0.930 130 D HN 0.164 nan 8.370 nan 0.000 0.521 131 K N 2.115 122.540 120.400 0.041 0.000 2.489 131 K HA 0.146 4.464 4.320 -0.003 0.000 0.278 131 K C -2.185 174.440 176.600 0.042 0.000 1.000 131 K CA -1.284 55.038 56.287 0.059 0.000 1.012 131 K CB -0.307 32.267 32.500 0.123 0.000 0.903 131 K HN 0.022 nan 8.250 nan 0.000 0.485 132 P HA 0.048 nan 4.420 nan 0.000 0.271 132 P C -0.487 176.828 177.300 0.024 0.000 1.218 132 P CA -0.406 62.706 63.100 0.021 0.000 0.780 132 P CB 0.393 32.101 31.700 0.014 0.000 0.901 133 K N 1.856 122.267 120.400 0.018 0.000 2.382 133 K HA 0.295 4.613 4.320 -0.003 0.000 0.275 133 K C -0.526 176.081 176.600 0.011 0.000 1.009 133 K CA -0.144 56.153 56.287 0.018 0.000 0.970 133 K CB 0.523 33.032 32.500 0.014 0.000 0.934 133 K HN 0.292 nan 8.250 nan 0.000 0.479 134 K N 2.856 123.263 120.400 0.011 0.000 2.507 134 K HA 0.254 4.572 4.320 -0.003 0.000 0.251 134 K C -1.004 175.599 176.600 0.003 0.000 0.943 134 K CA -0.809 55.480 56.287 0.004 0.000 0.794 134 K CB 2.191 34.693 32.500 0.003 0.000 1.188 134 K HN 0.473 nan 8.250 nan 0.000 0.428 135 R N 1.648 122.145 120.500 -0.005 0.000 2.421 135 R HA 0.206 4.544 4.340 -0.003 0.000 0.305 135 R C -0.429 175.875 176.300 0.008 0.000 1.039 135 R CA -0.154 55.943 56.100 -0.005 0.000 1.003 135 R CB 0.383 30.667 30.300 -0.027 0.000 0.959 135 R HN 0.214 nan 8.270 nan 0.000 0.427 136 V N 4.669 124.605 119.914 0.037 0.000 2.709 136 V HA 0.308 4.426 4.120 -0.003 0.000 0.308 136 V C -0.932 175.259 176.094 0.161 0.000 1.062 136 V CA -0.875 61.463 62.300 0.064 0.000 0.901 136 V CB 1.903 33.747 31.823 0.035 0.000 1.003 136 V HN 0.519 nan 8.190 nan 0.000 0.425 137 F N 5.412 125.372 119.950 0.016 0.000 2.404 137 F HA 0.615 5.140 4.527 -0.002 0.000 0.354 137 F C -0.422 175.432 175.800 0.091 0.000 1.122 137 F CA -1.171 56.891 58.000 0.104 0.000 1.080 137 F CB 0.938 39.985 39.000 0.079 0.000 1.131 137 F HN 0.320 nan 8.300 nan 0.000 0.471 138 L N 6.733 127.696 121.223 -0.434 0.000 2.282 138 L HA 0.324 4.662 4.340 -0.003 0.000 0.287 138 L C -0.089 176.203 176.870 -0.963 0.000 1.075 138 L CA -0.226 54.326 54.840 -0.480 0.000 0.839 138 L CB 0.746 42.807 42.059 0.003 0.000 1.219 138 L HN 0.621 nan 8.230 nan 0.000 0.434 139 Q N 3.300 122.498 119.800 -1.003 0.000 2.278 139 Q HA 0.421 4.759 4.340 -0.003 0.000 0.257 139 Q C -1.466 174.192 176.000 -0.570 0.000 0.928 139 Q CA -0.501 54.880 55.803 -0.703 0.000 0.932 139 Q CB 0.992 29.584 28.738 -0.242 0.000 1.221 139 Q HN 0.430 nan 8.270 nan 0.000 0.434 140 F N 3.090 123.079 119.950 0.064 0.000 2.434 140 F HA 0.574 5.099 4.527 -0.003 0.000 0.367 140 F C 0.642 176.508 175.800 0.110 0.000 1.093 140 F CA 0.002 58.064 58.000 0.103 0.000 1.085 140 F CB 1.600 40.697 39.000 0.162 0.000 1.322 140 F HN 0.804 nan 8.300 nan 0.000 0.452 141 G N 2.003 110.885 108.800 0.137 0.000 2.661 141 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.685 141 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.685 141 G C 0.085 174.956 174.900 -0.048 0.000 1.298 141 G CA -0.341 44.800 45.100 0.069 0.000 0.855 141 G HN 0.908 nan 8.290 nan 0.000 0.560 142 I N -2.739 117.735 120.570 -0.160 0.000 4.471 142 I HA 0.378 4.546 4.170 -0.003 0.000 0.326 142 I C 0.355 176.235 176.117 -0.394 0.000 1.300 142 I CA 0.316 61.314 61.300 -0.504 0.000 1.237 142 I CB 0.581 38.269 38.000 -0.521 0.000 1.195 142 I HN 0.486 nan 8.210 nan 0.000 0.427 143 N N 1.492 120.120 118.700 -0.121 0.000 2.569 143 N HA 0.480 5.218 4.740 -0.003 0.000 0.254 143 N C -2.226 173.326 175.510 0.070 0.000 1.004 143 N CA -1.440 51.596 53.050 -0.022 0.000 0.904 143 N CB 1.290 39.783 38.487 0.009 0.000 1.165 143 N HN -0.130 nan 8.380 nan 0.000 0.513 144 P HA -0.001 nan 4.420 nan 0.000 0.215 144 P C -1.938 175.323 177.300 -0.064 0.000 1.157 144 P CA 0.924 63.992 63.100 -0.054 0.000 0.863 144 P CB -0.533 31.060 31.700 -0.178 0.000 0.787 145 P HA 0.191 nan 4.420 nan 0.000 0.321 145 P C -0.651 176.664 177.300 0.024 0.000 1.304 145 P CA -0.263 62.877 63.100 0.065 0.000 0.759 145 P CB 0.952 32.717 31.700 0.108 0.000 1.385 146 F N -2.266 117.798 119.950 0.191 0.000 2.598 146 F HA 0.643 5.169 4.527 -0.002 0.000 0.327 146 F C 1.059 177.067 175.800 0.346 0.000 1.057 146 F CA -0.102 58.036 58.000 0.231 0.000 0.957 146 F CB 1.917 41.052 39.000 0.225 0.000 1.278 146 F HN 0.243 nan 8.300 nan 0.000 0.484 147 T N -0.733 114.115 114.554 0.489 0.000 2.671 147 T HA 0.522 4.870 4.350 -0.003 0.000 0.300 147 T C -1.480 173.280 174.700 0.100 0.000 1.238 147 T CA -0.520 61.805 62.100 0.375 0.000 1.020 147 T CB 1.543 70.502 68.868 0.152 0.000 1.503 147 T HN 0.629 nan 8.240 nan 0.000 0.497 148 S N -0.484 115.106 115.700 -0.183 0.000 2.578 148 S HA 0.782 5.250 4.470 -0.003 0.000 0.301 148 S C 0.513 174.886 174.600 -0.377 0.000 1.091 148 S CA 0.055 57.754 58.200 -0.835 0.000 1.032 148 S CB 0.901 63.422 63.200 -1.132 0.000 1.064 148 S HN 1.033 nan 8.310 nan 0.000 0.508 149 G N 1.853 110.387 108.800 -0.443 0.000 2.574 149 G HA2 0.275 4.234 3.960 -0.003 0.000 0.248 149 G HA3 0.275 4.234 3.960 -0.003 0.000 0.248 149 G C 0.594 175.407 174.900 -0.145 0.000 1.422 149 G CA -0.136 44.866 45.100 -0.163 0.000 1.051 149 G HN 0.854 nan 8.290 nan 0.000 0.560 150 K N -0.760 119.600 120.400 -0.065 0.000 2.228 150 K HA 0.103 4.421 4.320 -0.003 0.000 0.202 150 K C 0.281 176.855 176.600 -0.045 0.000 1.051 150 K CA 0.878 57.144 56.287 -0.036 0.000 0.960 150 K CB 0.242 32.742 32.500 -0.000 0.000 0.743 150 K HN 0.134 nan 8.250 nan 0.000 0.458 151 E N 2.477 122.640 120.200 -0.062 0.000 1.979 151 E HA 0.087 4.435 4.350 -0.003 0.000 0.285 151 E C -0.804 175.791 176.600 -0.008 0.000 1.188 151 E CA 0.014 56.401 56.400 -0.022 0.000 1.214 151 E CB 0.579 30.283 29.700 0.006 0.000 1.210 151 E HN 0.455 nan 8.360 nan 0.000 0.477 152 S N -0.364 115.329 115.700 -0.010 0.000 2.565 152 S HA 0.297 4.766 4.470 -0.003 0.000 0.269 152 S C 0.442 175.060 174.600 0.030 0.000 1.153 152 S CA -0.811 57.422 58.200 0.055 0.000 0.835 152 S CB 0.835 64.054 63.200 0.031 0.000 1.122 152 S HN 0.129 nan 8.310 nan 0.000 0.462 153 I N 1.373 121.963 120.570 0.034 0.000 2.546 153 I HA 0.014 4.183 4.170 -0.003 0.000 0.255 153 I C 2.143 178.239 176.117 -0.035 0.000 1.163 153 I CA 1.642 62.928 61.300 -0.024 0.000 1.457 153 I CB -0.539 37.425 38.000 -0.060 0.000 1.092 153 I HN 0.785 nan 8.210 nan 0.000 0.434 154 Q N 0.068 119.825 119.800 -0.071 0.000 2.079 154 Q HA -0.168 4.171 4.340 -0.003 0.000 0.200 154 Q C 2.118 178.186 176.000 0.113 0.000 0.974 154 Q CA 1.918 57.636 55.803 -0.143 0.000 0.840 154 Q CB -0.561 28.067 28.738 -0.184 0.000 0.898 154 Q HN 0.611 nan 8.270 nan 0.000 0.430 155 N N -0.087 118.644 118.700 0.052 0.000 2.188 155 N HA -0.189 4.550 4.740 -0.003 0.000 0.184 155 N C 1.697 177.262 175.510 0.091 0.000 1.018 155 N CA 1.097 54.188 53.050 0.068 0.000 0.858 155 N CB 0.054 38.541 38.487 0.001 0.000 0.989 155 N HN 0.246 nan 8.380 nan 0.000 0.426 156 Q N -0.239 119.607 119.800 0.075 0.000 2.084 156 Q HA -0.095 4.243 4.340 -0.003 0.000 0.202 156 Q C 1.783 177.876 176.000 0.155 0.000 0.978 156 Q CA 1.349 57.210 55.803 0.097 0.000 0.844 156 Q CB 0.060 28.827 28.738 0.047 0.000 0.898 156 Q HN 0.275 nan 8.270 nan 0.000 0.426 157 V N 1.162 121.176 119.914 0.168 0.000 2.343 157 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 157 V C 2.298 178.507 176.094 0.191 0.000 1.051 157 V CA 1.432 63.865 62.300 0.222 0.000 1.036 157 V CB -0.562 31.444 31.823 0.304 0.000 0.654 157 V HN 0.400 nan 8.190 nan 0.000 0.451 158 L N 0.424 121.767 121.223 0.201 0.000 2.017 158 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 158 L C 2.385 179.309 176.870 0.090 0.000 1.073 158 L CA 1.987 56.910 54.840 0.137 0.000 0.745 158 L CB -0.773 41.378 42.059 0.153 0.000 0.894 158 L HN 0.388 nan 8.230 nan 0.000 0.432 159 E N -1.023 119.237 120.200 0.100 0.000 2.110 159 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 159 E C 2.123 178.770 176.600 0.079 0.000 0.988 159 E CA 1.389 57.838 56.400 0.082 0.000 0.804 159 E CB -0.181 29.569 29.700 0.083 0.000 0.745 159 E HN 0.424 nan 8.360 nan 0.000 0.458 160 V N 0.695 120.670 119.914 0.102 0.000 2.626 160 V HA -0.220 3.899 4.120 -0.003 0.000 0.252 160 V C 1.902 178.017 176.094 0.036 0.000 1.067 160 V CA 1.126 63.472 62.300 0.077 0.000 1.081 160 V CB -0.244 31.653 31.823 0.124 0.000 0.686 160 V HN 0.415 nan 8.190 nan 0.000 0.468 161 c N 0.932 119.534 118.600 0.002 0.000 2.625 161 c HA 0.516 5.084 4.570 -0.003 0.000 0.285 161 c C 1.868 175.960 174.090 0.003 0.000 1.279 161 c CA 0.142 56.424 56.329 -0.079 0.000 1.698 161 c CB -1.288 41.136 42.510 -0.142 0.000 1.821 161 c HN 0.829 nan 8.230 nan 0.000 0.600 162 G N 0.632 109.459 108.800 0.044 0.000 2.136 162 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.242 162 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.242 162 G C 0.270 175.191 174.900 0.035 0.000 0.989 162 G CA 0.035 45.166 45.100 0.051 0.000 0.682 162 G HN 0.798 nan 8.290 nan 0.000 0.522 163 G N -0.756 108.064 108.800 0.033 0.000 2.412 163 G HA2 0.616 4.574 3.960 -0.003 0.000 0.318 163 G HA3 0.616 4.574 3.960 -0.003 0.000 0.318 163 G C -0.510 174.414 174.900 0.040 0.000 1.146 163 G CA 0.081 45.200 45.100 0.032 0.000 0.882 163 G HN 0.448 nan 8.290 nan 0.000 0.501 164 E N 0.715 120.936 120.200 0.034 0.000 2.182 164 E HA 0.122 4.470 4.350 -0.003 0.000 0.258 164 E C -0.463 176.163 176.600 0.043 0.000 0.879 164 E CA -0.560 55.860 56.400 0.033 0.000 0.754 164 E CB 0.734 30.444 29.700 0.017 0.000 1.162 164 E HN 0.578 nan 8.360 nan 0.000 0.419 165 N N 4.897 123.634 118.700 0.062 0.000 2.452 165 N HA -0.009 4.729 4.740 -0.003 0.000 0.266 165 N C 1.519 177.069 175.510 0.066 0.000 1.209 165 N CA -0.102 53.006 53.050 0.097 0.000 0.929 165 N CB 0.511 39.061 38.487 0.104 0.000 1.063 165 N HN 0.608 nan 8.380 nan 0.000 0.472 166 I N 0.576 121.180 120.570 0.056 0.000 3.001 166 I HA -0.027 4.141 4.170 -0.003 0.000 0.268 166 I C -0.047 175.876 176.117 -0.323 0.000 1.267 166 I CA 0.948 62.166 61.300 -0.138 0.000 1.472 166 I CB -0.185 37.681 38.000 -0.223 0.000 1.089 166 I HN 0.412 nan 8.210 nan 0.000 0.468 167 F N 1.245 121.253 119.950 0.097 0.000 2.708 167 F HA 0.330 4.856 4.527 -0.003 0.000 0.300 167 F C 1.952 177.769 175.800 0.029 0.000 1.118 167 F CA -0.411 57.634 58.000 0.075 0.000 1.307 167 F CB 0.109 39.182 39.000 0.121 0.000 0.986 167 F HN -0.076 nan 8.300 nan 0.000 0.522 168 K N 0.533 121.001 120.400 0.115 0.000 2.152 168 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 168 K C 0.675 177.307 176.600 0.053 0.000 1.048 168 K CA 1.818 58.145 56.287 0.067 0.000 0.933 168 K CB 0.036 32.559 32.500 0.037 0.000 0.721 168 K HN 0.165 nan 8.250 nan 0.000 0.447 169 D N 0.608 121.041 120.400 0.054 0.000 2.325 169 D HA -0.022 4.616 4.640 -0.003 0.000 0.225 169 D C -0.063 176.277 176.300 0.066 0.000 1.096 169 D CA 0.168 54.195 54.000 0.045 0.000 0.844 169 D CB 0.449 41.264 40.800 0.025 0.000 0.925 169 D HN 0.067 nan 8.370 nan 0.000 0.513 170 S N 0.581 116.343 115.700 0.105 0.000 2.525 170 S HA 0.037 4.505 4.470 -0.003 0.000 0.285 170 S C 1.281 175.916 174.600 0.058 0.000 1.283 170 S CA -0.261 58.005 58.200 0.111 0.000 1.072 170 S CB 0.697 63.982 63.200 0.142 0.000 0.867 170 S HN 0.101 nan 8.310 nan 0.000 0.492 171 R N 2.874 123.405 120.500 0.052 0.000 2.299 171 R HA 0.127 4.465 4.340 -0.003 0.000 0.197 171 R C -0.227 176.093 176.300 0.033 0.000 0.971 171 R CA 0.201 56.322 56.100 0.036 0.000 1.030 171 R CB 0.150 30.470 30.300 0.033 0.000 0.932 171 R HN 0.424 nan 8.270 nan 0.000 0.477 172 V N 4.126 124.064 119.914 0.040 0.000 2.370 172 V HA 0.212 4.330 4.120 -0.003 0.000 0.279 172 V C -2.066 174.050 176.094 0.036 0.000 1.029 172 V CA -2.166 60.160 62.300 0.044 0.000 0.870 172 V CB 1.537 33.391 31.823 0.051 0.000 0.984 172 V HN 0.015 nan 8.190 nan 0.000 0.451 173 P HA 0.090 nan 4.420 nan 0.000 0.276 173 P C -0.661 176.752 177.300 0.188 0.000 1.253 173 P CA -0.061 63.076 63.100 0.061 0.000 0.766 173 P CB 0.179 31.957 31.700 0.130 0.000 0.845 174 W N 2.270 123.591 121.300 0.036 0.000 5.822 174 W HA -0.146 4.513 4.660 -0.003 0.000 0.422 174 W C -1.767 174.841 176.519 0.148 0.000 1.673 174 W CA -0.460 56.919 57.345 0.058 0.000 0.989 174 W CB -2.284 27.169 29.460 -0.011 0.000 2.899 174 W HN 0.394 nan 8.180 nan 0.000 1.375 175 P HA 0.025 nan 4.420 nan 0.000 0.278 175 P C -0.327 176.970 177.300 -0.005 0.000 1.238 175 P CA -0.056 63.096 63.100 0.087 0.000 0.794 175 P CB 1.254 32.934 31.700 -0.033 0.000 0.955 176 Q N 1.961 121.618 119.800 -0.237 0.000 2.279 176 Q HA 0.417 4.756 4.340 -0.003 0.000 0.256 176 Q C -0.588 175.208 176.000 -0.341 0.000 0.937 176 Q CA -0.602 54.772 55.803 -0.714 0.000 0.933 176 Q CB 0.794 28.996 28.738 -0.893 0.000 1.189 176 Q HN 0.396 nan 8.270 nan 0.000 0.417 177 V N 0.903 120.661 119.914 -0.260 0.000 2.960 177 V HA 0.777 4.895 4.120 -0.003 0.000 0.315 177 V C -0.237 175.835 176.094 -0.036 0.000 1.087 177 V CA -0.673 61.542 62.300 -0.142 0.000 0.982 177 V CB 1.594 33.265 31.823 -0.253 0.000 1.039 177 V HN 0.867 nan 8.190 nan 0.000 0.437 178 S N 2.522 118.231 115.700 0.016 0.000 2.730 178 S HA 0.526 4.994 4.470 -0.003 0.000 0.284 178 S C 0.807 175.461 174.600 0.090 0.000 1.153 178 S CA -0.543 57.681 58.200 0.039 0.000 0.995 178 S CB 1.518 64.732 63.200 0.022 0.000 1.058 178 S HN 0.786 nan 8.310 nan 0.000 0.552 179 R N 0.579 121.100 120.500 0.035 0.000 2.081 179 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 179 R C 2.264 178.668 176.300 0.173 0.000 1.131 179 R CA 1.962 58.103 56.100 0.070 0.000 0.960 179 R CB -0.447 29.750 30.300 -0.172 0.000 0.856 179 R HN 0.787 nan 8.270 nan 0.000 0.436 180 E N 0.510 120.759 120.200 0.082 0.000 2.058 180 E HA -0.250 4.098 4.350 -0.003 0.000 0.194 180 E C 2.127 178.775 176.600 0.079 0.000 0.997 180 E CA 1.272 57.713 56.400 0.067 0.000 0.801 180 E CB -0.038 29.684 29.700 0.037 0.000 0.746 180 E HN 0.385 nan 8.360 nan 0.000 0.450 181 Q N 0.256 120.124 119.800 0.114 0.000 2.096 181 Q HA -0.164 4.174 4.340 -0.003 0.000 0.204 181 Q C 2.393 178.475 176.000 0.137 0.000 0.982 181 Q CA 1.477 57.379 55.803 0.164 0.000 0.850 181 Q CB -0.032 28.878 28.738 0.288 0.000 0.901 181 Q HN 0.178 nan 8.270 nan 0.000 0.422 182 V N 1.057 121.059 119.914 0.146 0.000 2.270 182 V HA -0.251 3.868 4.120 -0.003 0.000 0.245 182 V C 2.228 178.248 176.094 -0.123 0.000 1.043 182 V CA 1.501 63.763 62.300 -0.062 0.000 1.014 182 V CB -0.566 31.131 31.823 -0.211 0.000 0.645 182 V HN 0.343 nan 8.190 nan 0.000 0.447 183 L N 0.405 121.617 121.223 -0.018 0.000 2.079 183 L HA -0.190 4.149 4.340 -0.003 0.000 0.210 183 L C 2.691 179.526 176.870 -0.057 0.000 1.081 183 L CA 1.627 56.444 54.840 -0.038 0.000 0.752 183 L CB -0.857 41.225 42.059 0.040 0.000 0.896 183 L HN 0.382 nan 8.230 nan 0.000 0.433 184 A N 0.074 122.868 122.820 -0.043 0.000 2.070 184 A HA -0.160 4.158 4.320 -0.003 0.000 0.220 184 A C 2.242 179.771 177.584 -0.092 0.000 1.159 184 A CA 1.272 53.277 52.037 -0.052 0.000 0.656 184 A CB -0.396 18.584 19.000 -0.032 0.000 0.800 184 A HN 0.389 nan 8.150 nan 0.000 0.453 185 R N -0.434 119.979 120.500 -0.145 0.000 2.317 185 R HA 0.181 4.519 4.340 -0.003 0.000 0.208 185 R C 0.071 176.281 176.300 -0.149 0.000 0.914 185 R CA 0.498 56.486 56.100 -0.188 0.000 1.060 185 R CB 0.065 30.159 30.300 -0.343 0.000 1.015 185 R HN 0.329 nan 8.270 nan 0.000 0.498 186 S N 1.650 117.275 115.700 -0.125 0.000 3.524 186 S HA -0.078 4.391 4.470 -0.003 0.000 0.377 186 S C -2.161 172.378 174.600 -0.102 0.000 0.949 186 S CA 0.180 58.318 58.200 -0.105 0.000 1.264 186 S CB -1.063 62.091 63.200 -0.077 0.000 0.918 186 S HN 0.352 nan 8.310 nan 0.000 0.517 187 P HA 0.091 nan 4.420 nan 0.000 0.269 187 P C 0.356 177.611 177.300 -0.076 0.000 1.215 187 P CA -0.065 62.988 63.100 -0.078 0.000 0.780 187 P CB 0.595 32.257 31.700 -0.063 0.000 0.898 188 Q N 0.319 120.090 119.800 -0.048 0.000 2.384 188 Q HA 0.381 4.719 4.340 -0.003 0.000 0.207 188 Q C 0.366 176.339 176.000 -0.045 0.000 0.904 188 Q CA 0.202 55.978 55.803 -0.045 0.000 0.933 188 Q CB 0.592 29.311 28.738 -0.031 0.000 1.077 188 Q HN 0.601 nan 8.270 nan 0.000 0.522 189 A N 0.657 123.453 122.820 -0.040 0.000 2.605 189 A HA 0.627 4.946 4.320 -0.003 0.000 0.294 189 A C -1.660 175.908 177.584 -0.027 0.000 1.062 189 A CA -0.675 51.337 52.037 -0.042 0.000 0.682 189 A CB 1.175 20.154 19.000 -0.035 0.000 1.278 189 A HN 0.149 nan 8.150 nan 0.000 0.410 190 I N 1.359 121.904 120.570 -0.041 0.000 2.406 190 I HA 0.469 4.637 4.170 -0.003 0.000 0.290 190 I C -0.800 175.271 176.117 -0.077 0.000 0.999 190 I CA -1.025 60.264 61.300 -0.019 0.000 1.124 190 I CB 1.971 39.971 38.000 0.000 0.000 1.289 190 I HN 0.332 nan 8.210 nan 0.000 0.441 191 V N 7.075 126.901 119.914 -0.147 0.000 2.398 191 V HA 0.505 4.623 4.120 -0.003 0.000 0.286 191 V C 0.078 175.999 176.094 -0.290 0.000 1.026 191 V CA -0.454 61.713 62.300 -0.221 0.000 0.868 191 V CB 1.561 33.228 31.823 -0.260 0.000 0.982 191 V HN 0.571 nan 8.190 nan 0.000 0.443 192 I N 1.921 122.347 120.570 -0.239 0.000 3.108 192 I HA 0.690 4.858 4.170 -0.003 0.000 0.312 192 I C 0.837 176.836 176.117 -0.196 0.000 1.095 192 I CA -0.537 60.629 61.300 -0.224 0.000 1.000 192 I CB 2.473 40.412 38.000 -0.102 0.000 1.229 192 I HN 0.562 nan 8.210 nan 0.000 0.454 193 T N -1.655 112.819 114.554 -0.132 0.000 2.990 193 T HA 0.213 4.562 4.350 -0.003 0.000 0.249 193 T C 1.680 176.347 174.700 -0.055 0.000 1.039 193 T CA 0.537 62.604 62.100 -0.055 0.000 1.036 193 T CB -0.052 68.858 68.868 0.070 0.000 0.994 193 T HN 0.856 nan 8.240 nan 0.000 0.489 194 G N 1.728 110.498 108.800 -0.051 0.000 2.469 194 G HA2 0.354 4.313 3.960 -0.003 0.000 0.220 194 G HA3 0.354 4.313 3.960 -0.003 0.000 0.220 194 G C 0.965 175.828 174.900 -0.061 0.000 1.136 194 G CA 0.525 45.598 45.100 -0.045 0.000 0.759 194 G HN 1.289 nan 8.290 nan 0.000 0.562 195 G N -1.691 107.067 108.800 -0.069 0.000 2.353 195 G HA2 0.087 4.045 3.960 -0.003 0.000 0.615 195 G HA3 0.087 4.045 3.960 -0.003 0.000 0.615 195 G C -2.187 172.682 174.900 -0.053 0.000 1.280 195 G CA -0.135 44.919 45.100 -0.077 0.000 1.000 195 G HN -0.030 nan 8.290 nan 0.000 0.516 196 P HA 0.042 nan 4.420 nan 0.000 0.220 196 P C 1.103 178.393 177.300 -0.017 0.000 1.148 196 P CA 1.539 64.621 63.100 -0.029 0.000 0.803 196 P CB 0.058 31.741 31.700 -0.028 0.000 0.782 197 D N -1.065 119.322 120.400 -0.021 0.000 2.218 197 D HA -0.166 4.473 4.640 -0.003 0.000 0.204 197 D C 1.938 178.236 176.300 -0.004 0.000 0.976 197 D CA 1.082 55.074 54.000 -0.012 0.000 0.853 197 D CB -0.446 40.344 40.800 -0.018 0.000 0.939 197 D HN 0.180 nan 8.370 nan 0.000 0.481 198 Q N -0.238 119.558 119.800 -0.008 0.000 2.389 198 Q HA 0.128 4.466 4.340 -0.003 0.000 0.204 198 Q C 1.927 177.942 176.000 0.024 0.000 0.944 198 Q CA 0.188 55.993 55.803 0.003 0.000 0.908 198 Q CB 0.063 28.795 28.738 -0.011 0.000 1.002 198 Q HN 0.289 nan 8.270 nan 0.000 0.493 199 I N 1.833 122.415 120.570 0.020 0.000 2.151 199 I HA -0.258 3.910 4.170 -0.003 0.000 0.243 199 I C -0.765 175.390 176.117 0.062 0.000 1.080 199 I CA 1.294 62.618 61.300 0.041 0.000 1.339 199 I CB -1.371 36.642 38.000 0.023 0.000 1.039 199 I HN 0.243 nan 8.210 nan 0.000 0.409 200 P HA -0.212 nan 4.420 nan 0.000 0.217 200 P C 1.510 178.853 177.300 0.071 0.000 1.150 200 P CA 1.631 64.764 63.100 0.054 0.000 0.832 200 P CB -0.138 31.584 31.700 0.036 0.000 0.787 201 K N -0.594 119.844 120.400 0.063 0.000 2.097 201 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 201 K C 2.010 178.681 176.600 0.117 0.000 1.049 201 K CA 1.135 57.464 56.287 0.070 0.000 0.933 201 K CB -0.378 32.147 32.500 0.041 0.000 0.717 201 K HN -0.073 nan 8.250 nan 0.000 0.442 202 I N 1.707 122.362 120.570 0.142 0.000 2.286 202 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 202 I C 1.920 178.251 176.117 0.356 0.000 1.104 202 I CA 1.408 62.862 61.300 0.257 0.000 1.397 202 I CB -0.213 37.938 38.000 0.252 0.000 1.072 202 I HN 0.063 nan 8.210 nan 0.000 0.417 203 K N -0.219 120.325 120.400 0.239 0.000 2.097 203 K HA -0.228 4.090 4.320 -0.003 0.000 0.206 203 K C 2.119 178.834 176.600 0.192 0.000 1.049 203 K CA 1.242 57.662 56.287 0.220 0.000 0.933 203 K CB -0.201 32.377 32.500 0.131 0.000 0.717 203 K HN 0.383 nan 8.250 nan 0.000 0.442 204 Q N -0.081 119.806 119.800 0.146 0.000 2.079 204 Q HA -0.211 4.127 4.340 -0.003 0.000 0.200 204 Q C 1.986 178.033 176.000 0.078 0.000 0.974 204 Q CA 1.384 57.245 55.803 0.097 0.000 0.840 204 Q CB -0.110 28.676 28.738 0.079 0.000 0.898 204 Q HN 0.350 nan 8.270 nan 0.000 0.430 205 Y N -0.565 119.716 120.300 -0.031 0.000 2.128 205 Y HA -0.255 4.293 4.550 -0.003 0.000 0.284 205 Y C 1.295 177.030 175.900 -0.275 0.000 1.154 205 Y CA 2.043 60.026 58.100 -0.195 0.000 1.149 205 Y CB -0.524 37.757 38.460 -0.299 0.000 0.976 205 Y HN 0.197 nan 8.280 nan 0.000 0.505 206 W N 0.339 121.635 121.300 -0.006 0.000 2.584 206 W HA 0.233 4.892 4.660 -0.003 0.000 0.264 206 W C 1.943 178.413 176.519 -0.083 0.000 1.264 206 W CA 1.170 58.464 57.345 -0.086 0.000 1.306 206 W CB -0.719 28.770 29.460 0.048 0.000 1.110 206 W HN 0.433 nan 8.180 nan 0.000 0.606 207 G N 1.422 110.301 108.800 0.131 0.000 2.614 207 G HA2 -0.428 3.530 3.960 -0.003 0.000 0.303 207 G HA3 -0.428 3.530 3.960 -0.003 0.000 0.303 207 G C 0.726 175.680 174.900 0.089 0.000 1.270 207 G CA 0.908 46.052 45.100 0.073 0.000 0.988 207 G HN 0.356 nan 8.290 nan 0.000 0.551 208 E N 0.364 120.595 120.200 0.052 0.000 2.358 208 E HA -0.030 4.318 4.350 -0.003 0.000 0.195 208 E C 2.518 179.148 176.600 0.050 0.000 1.010 208 E CA 0.728 57.154 56.400 0.043 0.000 0.856 208 E CB -0.029 29.685 29.700 0.023 0.000 0.795 208 E HN 0.397 nan 8.360 nan 0.000 0.504 209 Q N -0.068 119.775 119.800 0.072 0.000 2.291 209 Q HA -0.021 4.317 4.340 -0.003 0.000 0.205 209 Q C 0.091 176.137 176.000 0.078 0.000 0.970 209 Q CA 0.725 56.577 55.803 0.081 0.000 0.876 209 Q CB 0.202 29.005 28.738 0.108 0.000 0.935 209 Q HN 0.122 nan 8.270 nan 0.000 0.455 210 L N 0.661 121.937 121.223 0.089 0.000 2.611 210 L HA 0.285 4.624 4.340 -0.003 0.000 0.263 210 L C -1.409 175.456 176.870 -0.009 0.000 0.969 210 L CA -0.122 54.710 54.840 -0.013 0.000 0.894 210 L CB 1.579 43.538 42.059 -0.167 0.000 1.229 210 L HN -0.343 nan 8.230 nan 0.000 0.416 211 K N 7.284 127.670 120.400 -0.023 0.000 2.533 211 K HA 0.545 4.863 4.320 -0.003 0.000 0.207 211 K C -0.771 175.808 176.600 -0.035 0.000 1.052 211 K CA -0.113 56.167 56.287 -0.012 0.000 1.030 211 K CB 0.811 33.311 32.500 0.001 0.000 1.522 211 K HN 0.718 nan 8.250 nan 0.000 0.543 212 I N -1.787 118.749 120.570 -0.056 0.000 3.042 212 I HA 0.627 4.796 4.170 -0.003 0.000 0.310 212 I C -2.418 173.671 176.117 -0.047 0.000 1.117 212 I CA -2.744 58.520 61.300 -0.060 0.000 1.003 212 I CB 1.987 39.933 38.000 -0.091 0.000 1.228 212 I HN 0.011 nan 8.210 nan 0.000 0.443 213 P HA 0.090 nan 4.420 nan 0.000 0.265 213 P C -0.648 176.631 177.300 -0.034 0.000 1.193 213 P CA -0.007 63.075 63.100 -0.029 0.000 0.765 213 P CB 1.134 32.819 31.700 -0.026 0.000 0.823 214 V N 5.360 125.261 119.914 -0.022 0.000 2.347 214 V HA 0.293 4.411 4.120 -0.003 0.000 0.280 214 V C 0.605 176.676 176.094 -0.038 0.000 1.021 214 V CA -0.486 61.801 62.300 -0.021 0.000 0.847 214 V CB 1.006 32.838 31.823 0.015 0.000 0.990 214 V HN 0.394 nan 8.190 nan 0.000 0.444 215 I N 8.494 129.024 120.570 -0.066 0.000 2.306 215 I HA 0.356 4.524 4.170 -0.003 0.000 0.288 215 I C -2.219 173.824 176.117 -0.124 0.000 1.036 215 I CA -1.777 59.468 61.300 -0.091 0.000 1.221 215 I CB 1.985 39.920 38.000 -0.107 0.000 1.385 215 I HN 0.417 nan 8.210 nan 0.000 0.472 216 P HA 0.409 nan 4.420 nan 0.000 0.288 216 P C -1.055 176.150 177.300 -0.158 0.000 1.267 216 P CA -0.331 62.694 63.100 -0.124 0.000 0.815 216 P CB 1.806 33.454 31.700 -0.087 0.000 0.989 217 L N 1.336 122.443 121.223 -0.193 0.000 2.323 217 L HA 0.429 4.767 4.340 -0.003 0.000 0.265 217 L C 0.622 177.390 176.870 -0.170 0.000 1.012 217 L CA -0.861 53.858 54.840 -0.202 0.000 0.820 217 L CB 1.866 43.707 42.059 -0.363 0.000 1.334 217 L HN 0.216 nan 8.230 nan 0.000 0.427 218 T N 0.399 114.813 114.554 -0.233 0.000 2.817 218 T HA 0.009 4.357 4.350 -0.003 0.000 0.295 218 T C 1.213 175.802 174.700 -0.184 0.000 0.958 218 T CA -0.062 61.788 62.100 -0.418 0.000 1.157 218 T CB 0.952 69.125 68.868 -1.158 0.000 0.898 218 T HN 0.661 nan 8.240 nan 0.000 0.536 219 S N 3.408 119.032 115.700 -0.126 0.000 2.353 219 S HA -0.148 4.320 4.470 -0.003 0.000 0.222 219 S C 1.818 176.433 174.600 0.025 0.000 1.035 219 S CA 1.168 59.372 58.200 0.006 0.000 1.025 219 S CB -0.220 62.971 63.200 -0.015 0.000 0.902 219 S HN 0.701 nan 8.310 nan 0.000 0.440 220 D N 0.087 120.450 120.400 -0.061 0.000 2.182 220 D HA -0.095 4.543 4.640 -0.003 0.000 0.201 220 D C 1.482 177.874 176.300 0.154 0.000 0.986 220 D CA 0.825 54.829 54.000 0.007 0.000 0.847 220 D CB -0.139 40.648 40.800 -0.022 0.000 0.942 220 D HN 0.496 nan 8.370 nan 0.000 0.467 221 W N -0.292 121.005 121.300 -0.006 0.000 2.480 221 W HA 0.089 4.747 4.660 -0.003 0.000 0.299 221 W C 2.136 178.713 176.519 0.097 0.000 1.187 221 W CA -0.315 57.032 57.345 0.003 0.000 1.347 221 W CB -1.457 28.010 29.460 0.011 0.000 1.121 221 W HN -0.062 nan 8.180 nan 0.000 0.533 222 F N 1.444 121.524 119.950 0.216 0.000 2.293 222 F HA -0.009 4.516 4.527 -0.003 0.000 0.297 222 F C 1.856 177.743 175.800 0.146 0.000 1.089 222 F CA 1.362 59.462 58.000 0.167 0.000 1.377 222 F CB -0.258 38.836 39.000 0.156 0.000 1.051 222 F HN -0.129 nan 8.300 nan 0.000 0.511 223 E N 0.004 120.266 120.200 0.103 0.000 2.489 223 E HA 0.042 4.391 4.350 -0.003 0.000 0.193 223 E C 0.123 176.612 176.600 -0.186 0.000 1.057 223 E CA 0.089 56.449 56.400 -0.065 0.000 0.866 223 E CB 0.214 29.910 29.700 -0.006 0.000 0.916 223 E HN 0.291 nan 8.360 nan 0.000 0.500 224 R N 0.590 121.004 120.500 -0.142 0.000 2.437 224 R HA 0.442 4.781 4.340 -0.003 0.000 0.310 224 R C -0.696 175.486 176.300 -0.197 0.000 0.955 224 R CA -0.465 55.504 56.100 -0.217 0.000 0.851 224 R CB 1.694 31.903 30.300 -0.151 0.000 1.161 224 R HN -0.089 nan 8.270 nan 0.000 0.446 225 A N 2.464 125.123 122.820 -0.269 0.000 2.990 225 A HA 0.339 4.658 4.320 -0.003 0.000 0.282 225 A C -0.392 177.097 177.584 -0.159 0.000 1.688 225 A CA -0.105 51.817 52.037 -0.191 0.000 1.391 225 A CB -0.394 18.492 19.000 -0.191 0.000 1.112 225 A HN 0.737 nan 8.150 nan 0.000 0.588 226 S N 0.681 116.313 115.700 -0.114 0.000 2.656 226 S HA 0.616 5.084 4.470 -0.003 0.000 0.273 226 S C -2.582 171.979 174.600 -0.065 0.000 1.168 226 S CA -1.131 57.023 58.200 -0.076 0.000 0.817 226 S CB 1.029 64.192 63.200 -0.061 0.000 1.146 226 S HN 0.070 nan 8.310 nan 0.000 0.475 227 P HA -0.117 nan 4.420 nan 0.000 0.218 227 P C 0.965 178.199 177.300 -0.109 0.000 1.150 227 P CA 1.264 64.331 63.100 -0.056 0.000 0.841 227 P CB -0.006 31.683 31.700 -0.018 0.000 0.784 228 R N -1.322 119.085 120.500 -0.155 0.000 2.339 228 R HA 0.002 4.340 4.340 -0.003 0.000 0.199 228 R C 1.943 178.119 176.300 -0.207 0.000 1.018 228 R CA 0.185 56.113 56.100 -0.287 0.000 1.036 228 R CB -0.827 29.247 30.300 -0.377 0.000 0.899 228 R HN 0.239 nan 8.270 nan 0.000 0.473 229 I N 0.914 121.434 120.570 -0.084 0.000 2.454 229 I HA -0.227 3.942 4.170 -0.003 0.000 0.254 229 I C 1.832 177.948 176.117 -0.001 0.000 1.156 229 I CA 0.984 62.286 61.300 0.003 0.000 1.433 229 I CB -0.029 37.959 38.000 -0.021 0.000 1.082 229 I HN 0.061 nan 8.210 nan 0.000 0.432 230 I N -0.400 120.128 120.570 -0.071 0.000 2.361 230 I HA -0.233 3.936 4.170 -0.003 0.000 0.251 230 I C 1.951 177.992 176.117 -0.126 0.000 1.133 230 I CA 1.518 62.787 61.300 -0.052 0.000 1.413 230 I CB -0.288 37.678 38.000 -0.056 0.000 1.073 230 I HN 0.144 nan 8.210 nan 0.000 0.424 231 L N 0.600 121.631 121.223 -0.319 0.000 2.093 231 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 231 L C 2.611 179.379 176.870 -0.169 0.000 1.085 231 L CA 1.979 56.479 54.840 -0.567 0.000 0.755 231 L CB -1.706 39.405 42.059 -1.581 0.000 0.904 231 L HN 0.319 nan 8.230 nan 0.000 0.435 232 A N -0.758 122.119 122.820 0.095 0.000 1.898 232 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 232 A C 2.495 180.175 177.584 0.160 0.000 1.181 232 A CA 1.649 53.884 52.037 0.330 0.000 0.620 232 A CB -0.819 18.480 19.000 0.498 0.000 0.819 232 A HN 0.375 nan 8.150 nan 0.000 0.442 233 A N -0.531 122.360 122.820 0.118 0.000 1.902 233 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 233 A C 2.125 179.683 177.584 -0.044 0.000 1.181 233 A CA 1.703 53.778 52.037 0.062 0.000 0.623 233 A CB -0.588 18.472 19.000 0.101 0.000 0.818 233 A HN 0.663 nan 8.150 nan 0.000 0.443 234 Q N -1.058 118.720 119.800 -0.038 0.000 2.119 234 Q HA -0.220 4.118 4.340 -0.003 0.000 0.201 234 Q C 2.337 178.311 176.000 -0.044 0.000 0.972 234 Q CA 1.532 57.300 55.803 -0.057 0.000 0.847 234 Q CB -0.182 28.538 28.738 -0.029 0.000 0.903 234 Q HN 0.853 nan 8.270 nan 0.000 0.433 235 Q N 0.560 120.372 119.800 0.021 0.000 2.046 235 Q HA -0.193 4.146 4.340 -0.003 0.000 0.200 235 Q C 2.118 178.094 176.000 -0.040 0.000 0.975 235 Q CA 1.083 56.916 55.803 0.050 0.000 0.836 235 Q CB -0.029 28.817 28.738 0.180 0.000 0.896 235 Q HN 0.314 nan 8.270 nan 0.000 0.428 236 L N 0.335 121.506 121.223 -0.086 0.000 2.027 236 L HA -0.156 4.183 4.340 -0.003 0.000 0.206 236 L C 2.299 179.071 176.870 -0.165 0.000 1.074 236 L CA 1.683 56.435 54.840 -0.146 0.000 0.745 236 L CB -0.946 41.006 42.059 -0.178 0.000 0.898 236 L HN 0.381 nan 8.230 nan 0.000 0.433 237 c N 0.076 118.520 118.600 -0.259 0.000 2.413 237 c HA -0.200 4.368 4.570 -0.003 0.000 0.276 237 c C 2.778 176.683 174.090 -0.309 0.000 1.248 237 c CA 1.468 57.483 56.329 -0.522 0.000 1.742 237 c CB -1.379 40.441 42.510 -1.150 0.000 2.017 237 c HN 0.736 nan 8.230 nan 0.000 0.481 238 N N 0.651 119.269 118.700 -0.138 0.000 2.142 238 N HA -0.107 4.631 4.740 -0.003 0.000 0.186 238 N C 1.826 177.346 175.510 0.018 0.000 1.023 238 N CA 1.504 54.575 53.050 0.035 0.000 0.852 238 N CB -0.136 38.383 38.487 0.054 0.000 0.998 238 N HN 0.484 nan 8.380 nan 0.000 0.424 239 A N 1.185 123.989 122.820 -0.026 0.000 1.898 239 A HA -0.076 4.243 4.320 -0.003 0.000 0.216 239 A C 2.085 179.654 177.584 -0.026 0.000 1.181 239 A CA 0.711 52.731 52.037 -0.028 0.000 0.620 239 A CB -0.622 18.345 19.000 -0.055 0.000 0.819 239 A HN 0.342 nan 8.150 nan 0.000 0.442 240 L N 0.801 122.000 121.223 -0.041 0.000 2.291 240 L HA -0.056 4.282 4.340 -0.003 0.000 0.214 240 L C 2.587 179.465 176.870 0.014 0.000 1.120 240 L CA 2.178 57.003 54.840 -0.026 0.000 0.799 240 L CB -0.455 41.578 42.059 -0.043 0.000 0.925 240 L HN 0.497 nan 8.230 nan 0.000 0.446 241 S N -1.960 113.769 115.700 0.048 0.000 2.481 241 S HA -0.126 4.342 4.470 -0.003 0.000 0.231 241 S C 1.639 176.270 174.600 0.051 0.000 0.996 241 S CA 0.484 58.738 58.200 0.089 0.000 0.942 241 S CB -0.332 62.975 63.200 0.178 0.000 0.768 241 S HN 0.536 nan 8.310 nan 0.000 0.520 242 Q N 0.992 120.811 119.800 0.031 0.000 2.302 242 Q HA 0.282 4.620 4.340 -0.003 0.000 0.202 242 Q C 0.632 176.637 176.000 0.008 0.000 0.936 242 Q CA 0.206 56.020 55.803 0.018 0.000 0.886 242 Q CB -0.629 28.116 28.738 0.012 0.000 0.986 242 Q HN 0.471 nan 8.270 nan 0.000 0.487 243 V N 2.951 122.868 119.914 0.004 0.000 2.599 243 V HA 0.059 4.177 4.120 -0.003 0.000 0.300 243 V C -0.002 176.092 176.094 -0.000 0.000 1.034 243 V CA 0.446 62.744 62.300 -0.003 0.000 1.115 243 V CB 0.482 32.299 31.823 -0.010 0.000 0.934 243 V HN 0.219 nan 8.190 nan 0.000 0.485 244 D N 0.000 120.398 120.400 -0.004 0.000 6.856 244 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 244 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 244 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683