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 2x31_1_D DATA FIRST_RESID 4 DATA SEQUENCE KEMSDRVLIF AVDASGSAAV AXLSEAKGAV ELLLGRAYAA RDHVSLITFR DATA SEQUENCE GTAAQVLLQP SRSLTQTKRQ LQGLPGGGGT PLASGMEMAM VTAKQARSRG DATA SEQUENCE MTPTIALLTD GRGNIALDGT ANRELAGEQA TKVARAIRAS GMPAVIIDTA DATA SEQUENCE MRPNPALVDL ARTMDAHYIA LPRATAHKMA DVLGAALEA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.006 0.000 0.988 4 K CA 0.000 56.291 56.287 0.007 0.000 0.838 4 K CB 0.000 32.506 32.500 0.011 0.000 1.064 5 E N 1.147 121.351 120.200 0.006 0.000 2.408 5 E HA 0.112 4.462 4.350 -0.000 0.000 0.259 5 E C 0.020 176.621 176.600 0.002 0.000 1.110 5 E CA -0.143 56.258 56.400 0.001 0.000 0.929 5 E CB 0.439 30.139 29.700 0.000 0.000 0.971 5 E HN 0.160 nan 8.360 nan 0.000 0.438 6 M N 0.730 120.323 119.600 -0.012 0.000 2.245 6 M HA 0.079 4.559 4.480 -0.000 0.000 0.292 6 M C 1.246 177.521 176.300 -0.041 0.000 1.176 6 M CA 0.326 55.612 55.300 -0.023 0.000 1.035 6 M CB 1.005 33.578 32.600 -0.044 0.000 1.440 6 M HN 0.737 nan 8.290 nan 0.000 0.494 7 S N -0.091 115.563 115.700 -0.077 0.000 4.141 7 S HA -0.228 4.242 4.470 -0.000 0.000 0.443 7 S C -0.219 174.396 174.600 0.025 0.000 1.849 7 S CA 1.836 59.962 58.200 -0.124 0.000 4.221 7 S CB -1.773 61.310 63.200 -0.196 0.000 0.370 7 S HN 0.847 nan 8.310 nan 0.000 0.455 8 D N 3.857 124.272 120.400 0.025 0.000 2.502 8 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 8 D C 0.571 176.923 176.300 0.087 0.000 1.188 8 D CA 0.825 54.866 54.000 0.069 0.000 0.890 8 D CB 0.238 41.070 40.800 0.054 0.000 1.140 8 D HN 0.133 nan 8.370 nan 0.000 0.505 9 R N 1.651 122.222 120.500 0.120 0.000 2.740 9 R HA 0.527 4.867 4.340 -0.000 0.000 0.273 9 R C -1.326 175.056 176.300 0.137 0.000 0.998 9 R CA -0.924 55.245 56.100 0.116 0.000 0.900 9 R CB 1.970 32.346 30.300 0.128 0.000 1.223 9 R HN 0.149 nan 8.270 nan 0.000 0.466 10 V N 3.691 123.674 119.914 0.113 0.000 2.266 10 V HA 0.289 4.409 4.120 -0.000 0.000 0.266 10 V C 0.296 176.461 176.094 0.119 0.000 1.036 10 V CA -0.469 61.903 62.300 0.120 0.000 0.828 10 V CB 0.833 32.701 31.823 0.075 0.000 1.081 10 V HN 0.467 nan 8.190 nan 0.000 0.449 11 L N 5.770 127.099 121.223 0.177 0.000 2.415 11 L HA 0.314 4.654 4.340 -0.000 0.000 0.269 11 L C 0.597 177.644 176.870 0.295 0.000 1.244 11 L CA 0.099 55.089 54.840 0.250 0.000 1.113 11 L CB -0.181 42.145 42.059 0.445 0.000 1.352 11 L HN 0.606 nan 8.230 nan 0.000 0.433 12 I N -0.970 119.668 120.570 0.114 0.000 2.311 12 I HA 0.191 4.361 4.170 -0.000 0.000 0.297 12 I C -0.400 175.742 176.117 0.041 0.000 1.131 12 I CA 0.051 61.412 61.300 0.101 0.000 1.289 12 I CB -0.355 37.663 38.000 0.030 0.000 1.446 12 I HN 0.170 nan 8.210 nan 0.000 0.524 13 F N 4.980 124.947 119.950 0.027 0.000 2.413 13 F HA 0.450 4.977 4.527 -0.000 0.000 0.359 13 F C 1.130 176.950 175.800 0.034 0.000 1.122 13 F CA -0.520 57.497 58.000 0.028 0.000 1.160 13 F CB 1.471 40.486 39.000 0.025 0.000 1.146 13 F HN 0.623 nan 8.300 nan 0.000 0.514 14 A N 4.827 127.711 122.820 0.107 0.000 2.899 14 A HA 0.314 4.634 4.320 -0.000 0.000 0.287 14 A C 0.022 177.692 177.584 0.142 0.000 1.715 14 A CA -0.431 51.670 52.037 0.107 0.000 1.393 14 A CB -0.919 18.116 19.000 0.059 0.000 1.070 14 A HN 0.547 nan 8.150 nan 0.000 0.587 15 V N 3.897 123.906 119.914 0.158 0.000 2.356 15 V HA -0.043 4.077 4.120 -0.000 0.000 0.244 15 V C 0.770 176.923 176.094 0.097 0.000 1.120 15 V CA -0.084 62.293 62.300 0.129 0.000 1.181 15 V CB -0.602 31.284 31.823 0.103 0.000 1.244 15 V HN 0.809 nan 8.190 nan 0.000 0.487 16 D N 4.629 125.081 120.400 0.086 0.000 2.382 16 D HA 0.170 4.810 4.640 -0.000 0.000 0.259 16 D C 0.495 176.812 176.300 0.030 0.000 1.224 16 D CA 0.121 54.156 54.000 0.058 0.000 0.894 16 D CB 1.492 42.324 40.800 0.053 0.000 1.127 16 D HN 0.567 nan 8.370 nan 0.000 0.487 17 A N 3.572 126.397 122.820 0.008 0.000 3.106 17 A HA 0.254 4.574 4.320 -0.000 0.000 0.306 17 A C 0.440 178.009 177.584 -0.024 0.000 1.192 17 A CA -0.569 51.463 52.037 -0.007 0.000 0.994 17 A CB 0.093 19.088 19.000 -0.009 0.000 1.107 17 A HN 0.389 nan 8.150 nan 0.000 0.585 18 S N -0.311 115.376 115.700 -0.022 0.000 2.564 18 S HA 0.316 4.786 4.470 -0.000 0.000 0.278 18 S C 1.705 176.290 174.600 -0.025 0.000 1.333 18 S CA 0.252 58.435 58.200 -0.028 0.000 1.048 18 S CB 1.383 64.570 63.200 -0.022 0.000 0.900 18 S HN 0.718 nan 8.310 nan 0.000 0.505 19 G N 1.890 110.674 108.800 -0.027 0.000 2.470 19 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 19 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 19 G C 1.376 176.264 174.900 -0.020 0.000 1.121 19 G CA 0.664 45.750 45.100 -0.023 0.000 0.766 19 G HN 0.651 nan 8.290 nan 0.000 0.553 20 S N 0.768 116.456 115.700 -0.019 0.000 2.400 20 S HA 0.049 4.519 4.470 -0.000 0.000 0.232 20 S C 1.749 176.338 174.600 -0.020 0.000 1.025 20 S CA 0.690 58.880 58.200 -0.016 0.000 0.993 20 S CB -0.151 63.040 63.200 -0.016 0.000 0.808 20 S HN 0.581 nan 8.310 nan 0.000 0.478 21 A N 1.884 124.690 122.820 -0.025 0.000 2.797 21 A HA 0.620 4.940 4.320 -0.000 0.000 0.296 21 A C 0.499 178.056 177.584 -0.045 0.000 1.580 21 A CA -0.349 51.666 52.037 -0.037 0.000 1.277 21 A CB -0.716 18.266 19.000 -0.030 0.000 1.101 21 A HN 0.415 nan 8.150 nan 0.000 0.562 22 A N 2.077 124.867 122.820 -0.052 0.000 2.561 22 A HA 0.423 4.743 4.320 -0.000 0.000 0.251 22 A C 0.752 178.296 177.584 -0.066 0.000 1.062 22 A CA 0.593 52.601 52.037 -0.049 0.000 0.761 22 A CB -0.643 18.332 19.000 -0.041 0.000 0.986 22 A HN 1.961 nan 8.150 nan 0.000 0.510 23 V N 0.214 120.100 119.914 -0.047 0.000 5.198 23 V HA 0.050 4.170 4.120 -0.000 0.000 0.348 23 V C 0.421 176.485 176.094 -0.049 0.000 0.661 23 V CA 1.592 63.865 62.300 -0.046 0.000 1.358 23 V CB -2.578 29.215 31.823 -0.051 0.000 1.628 23 V HN 2.614 nan 8.190 nan 0.000 0.466 27 S N 0.664 116.345 115.700 -0.031 0.000 2.380 27 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 27 S C 1.634 176.214 174.600 -0.033 0.000 1.043 27 S CA 1.785 59.967 58.200 -0.030 0.000 1.038 27 S CB -0.087 63.096 63.200 -0.029 0.000 0.872 27 S HN 0.402 nan 8.310 nan 0.000 0.456 28 E N 1.543 121.718 120.200 -0.040 0.000 2.085 28 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 28 E C 2.430 179.013 176.600 -0.029 0.000 0.994 28 E CA 1.227 57.603 56.400 -0.040 0.000 0.801 28 E CB -0.620 29.045 29.700 -0.059 0.000 0.743 28 E HN 0.537 nan 8.360 nan 0.000 0.453 29 A N 1.580 124.386 122.820 -0.023 0.000 1.902 29 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 29 A C 2.098 179.670 177.584 -0.019 0.000 1.181 29 A CA 1.916 53.949 52.037 -0.006 0.000 0.623 29 A CB -0.360 18.645 19.000 0.007 0.000 0.818 29 A HN 0.156 nan 8.150 nan 0.000 0.443 30 K N -0.713 119.672 120.400 -0.025 0.000 2.057 30 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 30 K C 2.103 178.672 176.600 -0.053 0.000 1.050 30 K CA 1.133 57.398 56.287 -0.036 0.000 0.935 30 K CB -0.487 31.996 32.500 -0.028 0.000 0.715 30 K HN 0.437 nan 8.250 nan 0.000 0.439 31 G N 1.068 109.841 108.800 -0.045 0.000 2.432 31 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 31 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 31 G C 1.622 176.487 174.900 -0.059 0.000 1.135 31 G CA 0.842 45.913 45.100 -0.048 0.000 0.767 31 G HN 0.337 nan 8.290 nan 0.000 0.550 32 A N 0.352 123.139 122.820 -0.055 0.000 1.908 32 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 32 A C 2.594 180.103 177.584 -0.123 0.000 1.181 32 A CA 1.981 53.983 52.037 -0.059 0.000 0.627 32 A CB -0.607 18.378 19.000 -0.025 0.000 0.818 32 A HN 0.291 nan 8.150 nan 0.000 0.445 33 V N 0.187 119.997 119.914 -0.173 0.000 2.358 33 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 33 V C 2.448 178.429 176.094 -0.188 0.000 1.047 33 V CA 1.952 64.089 62.300 -0.272 0.000 1.035 33 V CB -0.843 30.820 31.823 -0.267 0.000 0.658 33 V HN 0.539 nan 8.190 nan 0.000 0.452 34 E N 0.541 120.666 120.200 -0.125 0.000 2.049 34 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 34 E C 2.247 178.789 176.600 -0.097 0.000 1.007 34 E CA 1.712 58.054 56.400 -0.097 0.000 0.809 34 E CB -0.396 29.261 29.700 -0.071 0.000 0.749 34 E HN 0.551 nan 8.360 nan 0.000 0.450 35 L N 0.592 121.762 121.223 -0.089 0.000 2.012 35 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 35 L C 2.751 179.565 176.870 -0.094 0.000 1.073 35 L CA 1.114 55.906 54.840 -0.080 0.000 0.748 35 L CB -0.734 41.290 42.059 -0.059 0.000 0.891 35 L HN 0.102 nan 8.230 nan 0.000 0.431 36 L N -0.413 120.743 121.223 -0.113 0.000 2.042 36 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 36 L C 2.603 179.393 176.870 -0.133 0.000 1.076 36 L CA 1.233 56.001 54.840 -0.120 0.000 0.749 36 L CB -0.537 41.412 42.059 -0.183 0.000 0.893 36 L HN 0.273 nan 8.230 nan 0.000 0.432 37 L N -0.379 120.758 121.223 -0.143 0.000 2.083 37 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 37 L C 2.577 179.373 176.870 -0.123 0.000 1.083 37 L CA 1.317 56.079 54.840 -0.130 0.000 0.752 37 L CB -1.091 40.898 42.059 -0.116 0.000 0.899 37 L HN 0.350 nan 8.230 nan 0.000 0.433 38 G N -0.736 107.997 108.800 -0.111 0.000 2.559 38 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 38 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 38 G C 1.755 176.579 174.900 -0.128 0.000 1.126 38 G CA 0.397 45.435 45.100 -0.104 0.000 0.778 38 G HN 0.190 nan 8.290 nan 0.000 0.543 39 R N 0.013 120.422 120.500 -0.153 0.000 2.250 39 R HA 0.480 4.820 4.340 -0.000 0.000 0.194 39 R C 1.542 177.636 176.300 -0.343 0.000 0.927 39 R CA 0.573 56.556 56.100 -0.195 0.000 1.052 39 R CB -0.297 29.922 30.300 -0.136 0.000 1.055 39 R HN 0.204 nan 8.270 nan 0.000 0.537 40 A N -0.145 122.499 122.820 -0.294 0.000 2.346 40 A HA 0.206 4.526 4.320 -0.000 0.000 0.255 40 A C -0.906 176.417 177.584 -0.435 0.000 1.113 40 A CA -0.017 51.803 52.037 -0.362 0.000 0.798 40 A CB -0.121 18.782 19.000 -0.162 0.000 1.073 40 A HN 0.321 nan 8.150 nan 0.000 0.502 41 Y N 0.622 120.906 120.300 -0.026 0.000 2.804 41 Y HA 0.473 5.023 4.550 0.000 0.000 0.330 41 Y C 1.058 176.919 175.900 -0.065 0.000 1.092 41 Y CA -0.056 58.024 58.100 -0.033 0.000 1.315 41 Y CB -0.265 38.185 38.460 -0.017 0.000 1.188 41 Y HN 0.763 nan 8.280 nan 0.000 0.512 42 A N 1.997 124.827 122.820 0.017 0.000 2.583 42 A HA 0.321 4.641 4.320 -0.000 0.000 0.231 42 A C 1.493 179.045 177.584 -0.053 0.000 1.065 42 A CA 1.028 53.035 52.037 -0.051 0.000 0.760 42 A CB -0.436 18.537 19.000 -0.044 0.000 1.001 42 A HN 1.627 nan 8.150 nan 0.000 0.509 43 A N 0.881 123.615 122.820 -0.144 0.000 2.079 43 A HA -0.310 4.010 4.320 -0.000 0.000 0.230 43 A C 1.856 179.387 177.584 -0.089 0.000 0.537 43 A CA 2.386 54.364 52.037 -0.098 0.000 1.134 43 A CB -1.799 17.199 19.000 -0.003 0.000 1.423 43 A HN 0.931 nan 8.150 nan 0.000 0.706 44 R N 0.276 120.756 120.500 -0.033 0.000 2.051 44 R HA 0.174 4.514 4.340 -0.000 0.000 0.225 44 R C 0.990 177.319 176.300 0.049 0.000 1.155 44 R CA 0.991 57.123 56.100 0.053 0.000 0.945 44 R CB -0.291 30.047 30.300 0.063 0.000 0.840 44 R HN 0.759 nan 8.270 nan 0.000 0.432 45 D N 0.442 120.838 120.400 -0.007 0.000 2.362 45 D HA 0.003 4.643 4.640 -0.000 0.000 0.242 45 D C -0.842 175.325 176.300 -0.221 0.000 1.132 45 D CA 0.288 54.298 54.000 0.017 0.000 0.907 45 D CB 0.540 41.377 40.800 0.062 0.000 1.195 45 D HN 0.182 nan 8.370 nan 0.000 0.429 46 H N 2.319 121.429 119.070 0.067 0.000 3.172 46 H HA 0.275 4.831 4.556 -0.000 0.000 0.322 46 H C -0.934 174.437 175.328 0.073 0.000 1.003 46 H CA -0.725 55.355 56.048 0.054 0.000 1.466 46 H CB 1.160 30.950 29.762 0.046 0.000 1.673 46 H HN 0.129 nan 8.280 nan 0.000 0.512 47 V N 2.975 122.962 119.914 0.121 0.000 2.405 47 V HA -0.001 4.119 4.120 -0.000 0.000 0.264 47 V C 0.915 177.088 176.094 0.133 0.000 1.048 47 V CA 0.019 62.396 62.300 0.128 0.000 0.966 47 V CB 1.027 32.832 31.823 -0.030 0.000 1.015 47 V HN 0.627 nan 8.190 nan 0.000 0.477 48 S N 5.986 121.792 115.700 0.176 0.000 2.499 48 S HA 0.429 4.899 4.470 -0.000 0.000 0.275 48 S C -0.017 174.667 174.600 0.140 0.000 1.257 48 S CA -0.655 57.624 58.200 0.133 0.000 1.050 48 S CB 0.154 63.419 63.200 0.110 0.000 0.937 48 S HN 0.600 nan 8.310 nan 0.000 0.490 49 L N 6.852 128.134 121.223 0.097 0.000 2.387 49 L HA 0.328 4.668 4.340 -0.000 0.000 0.267 49 L C -0.147 176.781 176.870 0.097 0.000 1.197 49 L CA -0.124 54.771 54.840 0.091 0.000 1.070 49 L CB -0.310 41.781 42.059 0.054 0.000 1.349 49 L HN 0.642 nan 8.230 nan 0.000 0.422 50 I N 1.887 122.528 120.570 0.119 0.000 2.270 50 I HA -0.008 4.162 4.170 -0.000 0.000 0.294 50 I C 0.882 177.088 176.117 0.148 0.000 1.164 50 I CA -0.101 61.268 61.300 0.116 0.000 1.680 50 I CB -0.347 37.708 38.000 0.092 0.000 1.494 50 I HN 0.478 nan 8.210 nan 0.000 0.767 51 T N 1.367 116.001 114.554 0.133 0.000 3.462 51 T HA 0.213 4.563 4.350 -0.000 0.000 0.257 51 T C -0.551 174.254 174.700 0.175 0.000 1.015 51 T CA -0.212 61.961 62.100 0.121 0.000 1.135 51 T CB -0.500 68.412 68.868 0.073 0.000 1.061 51 T HN 0.237 nan 8.240 nan 0.000 0.772 52 F N 2.910 122.874 119.950 0.023 0.000 2.507 52 F HA 0.724 5.251 4.527 -0.000 0.000 0.325 52 F C 0.685 176.493 175.800 0.013 0.000 1.116 52 F CA -1.257 56.752 58.000 0.016 0.000 0.930 52 F CB 2.071 41.080 39.000 0.015 0.000 1.146 52 F HN 0.443 nan 8.300 nan 0.000 0.447 53 R N 2.507 122.643 120.500 -0.608 0.000 1.790 53 R HA 0.151 4.491 4.340 -0.000 0.000 0.040 53 R C 0.230 176.278 176.300 -0.421 0.000 0.744 53 R CA 0.968 56.822 56.100 -0.410 0.000 2.779 53 R CB -0.806 29.410 30.300 -0.140 0.000 0.851 53 R HN 0.834 nan 8.270 nan 0.000 0.551 54 G N -0.784 107.774 108.800 -0.403 0.000 2.625 54 G HA2 0.126 4.086 3.960 -0.000 0.000 0.215 54 G HA3 0.126 4.086 3.960 -0.000 0.000 0.215 54 G C -0.050 174.711 174.900 -0.231 0.000 1.465 54 G CA 0.501 45.442 45.100 -0.265 0.000 0.567 54 G HN 0.331 nan 8.290 nan 0.000 1.088 55 T N -0.318 114.140 114.554 -0.159 0.000 2.849 55 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 55 T C 0.300 175.012 174.700 0.020 0.000 1.004 55 T CA 0.242 62.310 62.100 -0.054 0.000 1.021 55 T CB 2.034 70.897 68.868 -0.007 0.000 1.013 55 T HN 0.810 nan 8.240 nan 0.000 0.527 56 A N 1.426 124.322 122.820 0.126 0.000 3.095 56 A HA 0.709 5.029 4.320 -0.000 0.000 0.301 56 A C 1.031 178.741 177.584 0.211 0.000 1.432 56 A CA -0.110 52.100 52.037 0.288 0.000 1.140 56 A CB -1.865 17.262 19.000 0.211 0.000 1.174 56 A HN 2.082 nan 8.150 nan 0.000 0.546 57 A N 0.241 123.201 122.820 0.233 0.000 6.647 57 A HA -0.064 4.256 4.320 -0.000 0.000 0.236 57 A C 0.603 178.242 177.584 0.091 0.000 2.220 57 A CA 1.120 53.243 52.037 0.144 0.000 0.695 57 A CB -0.757 18.303 19.000 0.100 0.000 0.942 57 A HN 0.790 nan 8.150 nan 0.000 0.371 58 Q N -2.858 116.985 119.800 0.071 0.000 1.633 58 Q HA 0.335 4.675 4.340 -0.000 0.000 0.145 58 Q C 0.023 176.050 176.000 0.044 0.000 0.419 58 Q CA 0.665 56.499 55.803 0.051 0.000 0.716 58 Q CB -0.128 28.637 28.738 0.045 0.000 0.787 58 Q HN 1.148 nan 8.270 nan 0.000 0.206 59 V N 3.784 123.725 119.914 0.045 0.000 2.488 59 V HA 0.245 4.365 4.120 -0.000 0.000 0.277 59 V C 0.642 176.765 176.094 0.049 0.000 1.046 59 V CA 0.049 62.374 62.300 0.043 0.000 0.986 59 V CB 0.353 32.201 31.823 0.042 0.000 0.989 59 V HN 0.221 nan 8.190 nan 0.000 0.475 60 L N 4.061 125.308 121.223 0.040 0.000 2.472 60 L HA 0.358 4.698 4.340 -0.000 0.000 0.256 60 L C 1.216 178.111 176.870 0.041 0.000 1.111 60 L CA -0.876 53.984 54.840 0.033 0.000 0.800 60 L CB 0.472 42.539 42.059 0.013 0.000 1.286 60 L HN 0.412 nan 8.230 nan 0.000 0.479 61 L N -0.039 121.195 121.223 0.018 0.000 2.005 61 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 61 L C 2.244 179.030 176.870 -0.141 0.000 1.072 61 L CA 1.590 56.425 54.840 -0.007 0.000 0.744 61 L CB -1.286 40.746 42.059 -0.044 0.000 0.895 61 L HN 0.735 nan 8.230 nan 0.000 0.433 62 Q N 0.060 119.774 119.800 -0.144 0.000 2.061 62 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 62 Q C -0.344 175.622 176.000 -0.057 0.000 0.984 62 Q CA 1.839 57.548 55.803 -0.157 0.000 0.846 62 Q CB -1.173 27.509 28.738 -0.094 0.000 0.902 62 Q HN 0.259 nan 8.270 nan 0.000 0.421 63 P HA -0.117 nan 4.420 nan 0.000 0.212 63 P C -0.008 177.330 177.300 0.064 0.000 1.178 63 P CA 1.295 64.411 63.100 0.026 0.000 0.915 63 P CB -0.159 31.556 31.700 0.026 0.000 0.788 64 S N -0.518 115.241 115.700 0.099 0.000 2.516 64 S HA 0.083 4.553 4.470 -0.000 0.000 0.282 64 S C 1.093 175.817 174.600 0.206 0.000 1.286 64 S CA -0.345 57.927 58.200 0.120 0.000 1.066 64 S CB -0.133 63.129 63.200 0.103 0.000 0.884 64 S HN -0.070 nan 8.310 nan 0.000 0.491 65 R N 2.457 123.033 120.500 0.127 0.000 2.049 65 R HA 0.214 4.554 4.340 -0.000 0.000 0.202 65 R C 0.991 177.299 176.300 0.014 0.000 1.306 65 R CA 0.388 56.569 56.100 0.135 0.000 1.107 65 R CB -1.403 28.958 30.300 0.102 0.000 0.996 65 R HN 0.681 nan 8.270 nan 0.000 0.469 66 S N 0.905 116.610 115.700 0.009 0.000 2.672 66 S HA 0.188 4.658 4.470 -0.000 0.000 0.276 66 S C 1.230 175.813 174.600 -0.028 0.000 1.207 66 S CA -0.678 57.513 58.200 -0.016 0.000 1.002 66 S CB 1.387 64.585 63.200 -0.003 0.000 0.998 66 S HN 0.154 nan 8.310 nan 0.000 0.542 67 L N 1.607 122.808 121.223 -0.036 0.000 2.079 67 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 67 L C 2.350 179.202 176.870 -0.029 0.000 1.081 67 L CA 2.195 57.010 54.840 -0.041 0.000 0.752 67 L CB -1.582 40.451 42.059 -0.043 0.000 0.896 67 L HN 0.948 nan 8.230 nan 0.000 0.433 68 T N -0.888 113.654 114.554 -0.020 0.000 2.946 68 T HA -0.188 4.162 4.350 -0.000 0.000 0.271 68 T C 1.706 176.399 174.700 -0.010 0.000 1.104 68 T CA 1.618 63.710 62.100 -0.015 0.000 1.114 68 T CB -0.142 68.720 68.868 -0.009 0.000 0.867 68 T HN 0.552 nan 8.240 nan 0.000 0.513 69 Q N 0.206 120.001 119.800 -0.007 0.000 2.178 69 Q HA 0.020 4.360 4.340 -0.000 0.000 0.195 69 Q C 2.721 178.719 176.000 -0.004 0.000 0.960 69 Q CA 1.101 56.904 55.803 0.000 0.000 0.843 69 Q CB -0.212 28.534 28.738 0.012 0.000 0.927 69 Q HN 0.404 nan 8.270 nan 0.000 0.487 70 T N 1.974 116.522 114.554 -0.009 0.000 2.607 70 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 70 T C 1.677 176.361 174.700 -0.027 0.000 1.049 70 T CA 1.307 63.397 62.100 -0.016 0.000 1.162 70 T CB -0.217 68.631 68.868 -0.033 0.000 0.863 70 T HN 0.158 nan 8.240 nan 0.000 0.424 71 K N 0.929 121.308 120.400 -0.034 0.000 2.015 71 K HA -0.163 4.157 4.320 -0.000 0.000 0.216 71 K C 2.616 179.199 176.600 -0.028 0.000 1.052 71 K CA 1.567 57.831 56.287 -0.037 0.000 0.937 71 K CB -0.328 32.150 32.500 -0.038 0.000 0.719 71 K HN 0.303 nan 8.250 nan 0.000 0.446 72 R N 0.941 121.429 120.500 -0.020 0.000 2.105 72 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 72 R C 2.485 178.778 176.300 -0.011 0.000 1.135 72 R CA 1.586 57.677 56.100 -0.014 0.000 0.967 72 R CB -0.179 30.116 30.300 -0.010 0.000 0.861 72 R HN 0.381 nan 8.270 nan 0.000 0.442 73 Q N 0.324 120.119 119.800 -0.009 0.000 2.079 73 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 73 Q C 2.232 178.227 176.000 -0.008 0.000 0.974 73 Q CA 1.160 56.960 55.803 -0.004 0.000 0.840 73 Q CB -0.090 28.650 28.738 0.003 0.000 0.898 73 Q HN 0.357 nan 8.270 nan 0.000 0.430 74 L N 0.430 121.642 121.223 -0.019 0.000 2.012 74 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 74 L C 2.439 179.296 176.870 -0.021 0.000 1.073 74 L CA 1.515 56.340 54.840 -0.026 0.000 0.748 74 L CB -0.671 41.360 42.059 -0.046 0.000 0.891 74 L HN 0.267 nan 8.230 nan 0.000 0.431 75 Q N 0.112 119.899 119.800 -0.021 0.000 2.084 75 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 75 Q C 2.358 178.350 176.000 -0.013 0.000 0.978 75 Q CA 1.456 57.248 55.803 -0.018 0.000 0.844 75 Q CB -0.455 28.272 28.738 -0.019 0.000 0.898 75 Q HN 0.625 nan 8.270 nan 0.000 0.426 76 G N 0.798 109.592 108.800 -0.009 0.000 2.471 76 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 76 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 76 G C 0.532 175.431 174.900 -0.003 0.000 1.125 76 G CA -0.112 44.985 45.100 -0.005 0.000 0.775 76 G HN 0.129 nan 8.290 nan 0.000 0.548 77 L N 2.391 123.613 121.223 -0.002 0.000 2.601 77 L HA 0.077 4.417 4.340 -0.000 0.000 0.277 77 L C -0.865 176.005 176.870 -0.000 0.000 1.219 77 L CA -1.091 53.750 54.840 0.002 0.000 0.915 77 L CB 0.361 42.423 42.059 0.004 0.000 1.160 77 L HN 0.159 nan 8.230 nan 0.000 0.494 78 P HA 0.331 nan 4.420 nan 0.000 0.342 78 P C -0.280 177.018 177.300 -0.005 0.000 1.369 78 P CA -0.186 62.913 63.100 -0.003 0.000 0.800 78 P CB 0.710 32.409 31.700 -0.002 0.000 1.884 79 G N -3.400 105.395 108.800 -0.009 0.000 2.667 79 G HA2 0.551 4.511 3.960 -0.000 0.000 0.294 79 G HA3 0.551 4.511 3.960 -0.000 0.000 0.294 79 G C -1.384 173.503 174.900 -0.022 0.000 1.467 79 G CA -0.182 44.910 45.100 -0.014 0.000 0.852 79 G HN 0.691 nan 8.290 nan 0.000 0.521 80 G N -1.177 107.604 108.800 -0.032 0.000 2.050 80 G HA2 0.755 4.715 3.960 -0.000 0.000 0.274 80 G HA3 0.755 4.715 3.960 -0.000 0.000 0.274 80 G C -0.350 174.509 174.900 -0.068 0.000 1.733 80 G CA 0.517 45.590 45.100 -0.045 0.000 0.905 80 G HN 2.237 nan 8.290 nan 0.000 0.728 81 G N -0.916 107.843 108.800 -0.069 0.000 2.377 81 G HA2 0.795 4.755 3.960 -0.000 0.000 0.297 81 G HA3 0.795 4.755 3.960 -0.000 0.000 0.297 81 G C 0.231 175.091 174.900 -0.067 0.000 1.547 81 G CA 1.020 46.066 45.100 -0.091 0.000 0.833 81 G HN 1.970 nan 8.290 nan 0.000 0.583 82 G N -1.290 107.467 108.800 -0.071 0.000 4.105 82 G HA2 0.438 4.398 3.960 -0.000 0.000 0.172 82 G HA3 0.438 4.398 3.960 -0.000 0.000 0.172 82 G C 0.618 175.492 174.900 -0.043 0.000 1.315 82 G CA 1.191 46.262 45.100 -0.048 0.000 0.994 82 G HN 1.512 nan 8.290 nan 0.000 0.441 83 T N 4.498 119.023 114.554 -0.049 0.000 2.866 83 T HA 0.322 4.672 4.350 -0.000 0.000 0.293 83 T C -2.024 172.661 174.700 -0.025 0.000 1.005 83 T CA -0.447 61.632 62.100 -0.034 0.000 1.162 83 T CB 0.722 69.568 68.868 -0.036 0.000 0.968 83 T HN 0.109 nan 8.240 nan 0.000 0.530 84 P HA 0.140 nan 4.420 nan 0.000 0.241 84 P C -0.353 176.962 177.300 0.024 0.000 1.760 84 P CA -0.251 62.853 63.100 0.006 0.000 1.081 84 P CB -0.117 31.587 31.700 0.005 0.000 1.975 85 L N 1.485 122.732 121.223 0.039 0.000 3.073 85 L HA 0.296 4.636 4.340 -0.000 0.000 0.242 85 L C 2.030 178.974 176.870 0.122 0.000 1.317 85 L CA -0.161 54.730 54.840 0.085 0.000 1.081 85 L CB -0.597 41.533 42.059 0.119 0.000 1.456 85 L HN 0.151 nan 8.230 nan 0.000 0.525 86 A N -0.425 122.444 122.820 0.082 0.000 1.948 86 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 86 A C 2.399 180.024 177.584 0.069 0.000 1.177 86 A CA 2.264 54.348 52.037 0.079 0.000 0.636 86 A CB -0.472 18.557 19.000 0.049 0.000 0.815 86 A HN 0.575 nan 8.150 nan 0.000 0.449 87 S N -0.500 115.232 115.700 0.054 0.000 2.402 87 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 87 S C 1.969 176.584 174.600 0.026 0.000 1.021 87 S CA 1.069 59.288 58.200 0.032 0.000 0.974 87 S CB -1.147 62.068 63.200 0.025 0.000 0.800 87 S HN 0.756 nan 8.310 nan 0.000 0.484 88 G N 1.843 110.680 108.800 0.062 0.000 2.501 88 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 88 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 88 G C 1.346 176.192 174.900 -0.090 0.000 1.114 88 G CA 0.939 46.059 45.100 0.034 0.000 0.757 88 G HN 0.347 nan 8.290 nan 0.000 0.559 89 M N 0.591 120.164 119.600 -0.044 0.000 2.202 89 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 89 M C 2.194 178.415 176.300 -0.132 0.000 1.063 89 M CA 0.808 56.037 55.300 -0.118 0.000 1.097 89 M CB -1.045 31.552 32.600 -0.005 0.000 1.382 89 M HN 0.333 nan 8.290 nan 0.000 0.413 90 E N 0.651 120.802 120.200 -0.082 0.000 2.045 90 E HA -0.285 4.065 4.350 -0.000 0.000 0.212 90 E C 1.939 178.485 176.600 -0.091 0.000 1.039 90 E CA 2.117 58.475 56.400 -0.070 0.000 0.860 90 E CB -0.345 29.328 29.700 -0.046 0.000 0.776 90 E HN 0.366 nan 8.360 nan 0.000 0.467 91 M N 0.776 120.315 119.600 -0.103 0.000 2.106 91 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 91 M C 2.108 178.326 176.300 -0.136 0.000 1.068 91 M CA 2.323 57.559 55.300 -0.105 0.000 1.100 91 M CB -0.660 31.879 32.600 -0.102 0.000 1.351 91 M HN 0.199 nan 8.290 nan 0.000 0.404 92 A N -1.013 121.676 122.820 -0.218 0.000 2.067 92 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 92 A C 1.915 179.413 177.584 -0.143 0.000 1.158 92 A CA 1.695 53.587 52.037 -0.240 0.000 0.661 92 A CB -0.512 18.211 19.000 -0.462 0.000 0.801 92 A HN 0.635 nan 8.150 nan 0.000 0.452 93 M N -1.839 117.692 119.600 -0.114 0.000 2.697 93 M HA 0.049 4.529 4.480 -0.000 0.000 0.221 93 M C 1.922 178.190 176.300 -0.053 0.000 1.309 93 M CA 0.738 55.996 55.300 -0.070 0.000 1.296 93 M CB -0.410 32.152 32.600 -0.063 0.000 1.101 93 M HN 0.041 nan 8.290 nan 0.000 0.516 94 V N 0.776 120.659 119.914 -0.052 0.000 2.546 94 V HA -0.242 3.878 4.120 -0.000 0.000 0.254 94 V C 2.067 178.139 176.094 -0.037 0.000 1.076 94 V CA 2.173 64.449 62.300 -0.040 0.000 1.087 94 V CB -1.329 30.471 31.823 -0.037 0.000 0.674 94 V HN 0.576 nan 8.190 nan 0.000 0.470 95 T N -0.162 114.364 114.554 -0.046 0.000 2.990 95 T HA 0.191 4.541 4.350 -0.000 0.000 0.237 95 T C 2.021 176.697 174.700 -0.039 0.000 1.009 95 T CA 0.929 63.004 62.100 -0.041 0.000 1.195 95 T CB -0.300 68.541 68.868 -0.045 0.000 0.885 95 T HN 0.480 nan 8.240 nan 0.000 0.424 96 A N 1.554 124.344 122.820 -0.050 0.000 2.014 96 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 96 A C 2.196 179.760 177.584 -0.033 0.000 1.163 96 A CA 1.095 53.105 52.037 -0.043 0.000 0.652 96 A CB -0.213 18.753 19.000 -0.057 0.000 0.808 96 A HN 0.157 nan 8.150 nan 0.000 0.449 97 K N 0.268 120.649 120.400 -0.032 0.000 2.056 97 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 97 K C 1.551 178.141 176.600 -0.017 0.000 1.035 97 K CA 1.272 57.548 56.287 -0.019 0.000 0.955 97 K CB -0.768 31.724 32.500 -0.013 0.000 0.769 97 K HN 0.802 nan 8.250 nan 0.000 0.447 98 Q N 1.343 121.133 119.800 -0.017 0.000 2.380 98 Q HA 0.360 4.700 4.340 -0.000 0.000 0.254 98 Q C -0.147 175.843 176.000 -0.017 0.000 0.927 98 Q CA -0.275 55.519 55.803 -0.014 0.000 0.950 98 Q CB -0.208 28.523 28.738 -0.012 0.000 1.206 98 Q HN 0.055 nan 8.270 nan 0.000 0.414 99 A N 1.094 123.902 122.820 -0.019 0.000 2.313 99 A HA 0.230 4.550 4.320 -0.000 0.000 0.261 99 A C 0.887 178.460 177.584 -0.018 0.000 1.090 99 A CA -0.590 51.436 52.037 -0.019 0.000 0.807 99 A CB 0.503 19.492 19.000 -0.019 0.000 1.055 99 A HN 0.568 nan 8.150 nan 0.000 0.492 100 R N 0.351 120.841 120.500 -0.016 0.000 2.211 100 R HA -0.130 4.210 4.340 -0.000 0.000 0.240 100 R C 1.718 178.007 176.300 -0.018 0.000 1.144 100 R CA 1.559 57.650 56.100 -0.015 0.000 0.992 100 R CB -0.339 29.954 30.300 -0.012 0.000 0.869 100 R HN 0.815 nan 8.270 nan 0.000 0.462 101 S N 0.303 115.991 115.700 -0.020 0.000 2.727 101 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 101 S C 1.266 175.845 174.600 -0.035 0.000 0.963 101 S CA 0.557 58.742 58.200 -0.024 0.000 0.950 101 S CB -0.109 63.078 63.200 -0.022 0.000 0.779 101 S HN 0.480 nan 8.310 nan 0.000 0.532 102 R N -1.242 119.236 120.500 -0.036 0.000 3.218 102 R HA 0.312 4.652 4.340 -0.000 0.000 0.043 102 R C 1.378 177.655 176.300 -0.038 0.000 0.800 102 R CA 0.099 56.167 56.100 -0.052 0.000 2.748 102 R CB -1.273 28.984 30.300 -0.071 0.000 1.285 102 R HN 0.429 nan 8.270 nan 0.000 0.496 103 G N 3.083 111.867 108.800 -0.026 0.000 2.651 103 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.315 103 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.315 103 G C 0.262 175.158 174.900 -0.007 0.000 1.258 103 G CA 1.478 46.569 45.100 -0.014 0.000 1.002 103 G HN 0.899 nan 8.290 nan 0.000 0.551 104 M N -2.233 117.368 119.600 0.001 0.000 7.306 104 M HA -0.142 4.338 4.480 -0.000 0.000 0.157 104 M C 0.296 176.609 176.300 0.022 0.000 0.491 104 M CA 0.992 56.301 55.300 0.015 0.000 1.310 104 M CB -0.930 31.684 32.600 0.024 0.000 0.430 104 M HN 1.537 nan 8.290 nan 0.000 0.190 105 T N 5.425 119.997 114.554 0.029 0.000 2.642 105 T HA 0.202 4.552 4.350 -0.000 0.000 0.258 105 T C -2.240 172.481 174.700 0.036 0.000 1.022 105 T CA -0.165 61.953 62.100 0.030 0.000 1.266 105 T CB -0.762 68.127 68.868 0.035 0.000 0.987 105 T HN 0.361 nan 8.240 nan 0.000 0.518 106 P HA 0.357 nan 4.420 nan 0.000 0.276 106 P C -0.768 176.541 177.300 0.014 0.000 1.252 106 P CA -0.514 62.597 63.100 0.019 0.000 0.802 106 P CB 0.964 32.666 31.700 0.004 0.000 1.035 107 T N 1.377 115.934 114.554 0.004 0.000 3.578 107 T HA 0.332 4.682 4.350 -0.000 0.000 0.329 107 T C 0.007 174.664 174.700 -0.072 0.000 0.913 107 T CA -0.345 61.743 62.100 -0.020 0.000 1.029 107 T CB -0.063 68.808 68.868 0.006 0.000 1.045 107 T HN 0.212 nan 8.240 nan 0.000 0.460 108 I N 2.607 123.124 120.570 -0.089 0.000 2.416 108 I HA 0.560 4.730 4.170 -0.000 0.000 0.288 108 I C 0.593 176.578 176.117 -0.220 0.000 1.051 108 I CA -0.405 60.819 61.300 -0.126 0.000 1.375 108 I CB 0.798 38.747 38.000 -0.084 0.000 1.407 108 I HN 0.688 nan 8.210 nan 0.000 0.516 109 A N 7.926 130.538 122.820 -0.346 0.000 2.360 109 A HA 0.663 4.983 4.320 -0.000 0.000 0.309 109 A C -0.780 176.618 177.584 -0.311 0.000 1.311 109 A CA -0.524 51.196 52.037 -0.527 0.000 0.805 109 A CB 0.326 18.470 19.000 -1.428 0.000 1.144 109 A HN 0.582 nan 8.150 nan 0.000 0.486 110 L N 3.312 124.437 121.223 -0.164 0.000 2.312 110 L HA 0.282 4.622 4.340 -0.000 0.000 0.287 110 L C 0.571 177.431 176.870 -0.018 0.000 1.091 110 L CA 0.537 55.340 54.840 -0.063 0.000 0.846 110 L CB 0.472 42.511 42.059 -0.034 0.000 1.219 110 L HN 0.698 nan 8.230 nan 0.000 0.439 111 L N 2.139 123.379 121.223 0.028 0.000 2.737 111 L HA 0.132 4.472 4.340 -0.000 0.000 0.236 111 L C 0.822 177.729 176.870 0.062 0.000 1.219 111 L CA -0.304 54.579 54.840 0.072 0.000 1.021 111 L CB -0.800 41.341 42.059 0.137 0.000 1.291 111 L HN 0.683 nan 8.230 nan 0.000 0.470 112 T N -3.263 111.320 114.554 0.049 0.000 2.934 112 T HA 0.024 4.374 4.350 -0.000 0.000 0.306 112 T C -0.171 174.552 174.700 0.038 0.000 1.042 112 T CA -0.500 61.628 62.100 0.047 0.000 1.145 112 T CB 1.168 70.062 68.868 0.044 0.000 0.982 112 T HN 0.119 nan 8.240 nan 0.000 0.544 113 D N 1.741 122.159 120.400 0.029 0.000 2.233 113 D HA 0.554 5.194 4.640 -0.000 0.000 0.240 113 D C 0.886 177.191 176.300 0.007 0.000 1.074 113 D CA 0.992 55.002 54.000 0.016 0.000 0.838 113 D CB 0.275 41.078 40.800 0.006 0.000 1.124 113 D HN 1.082 nan 8.370 nan 0.000 0.475 114 G N 2.823 111.623 108.800 -0.000 0.000 2.693 114 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 114 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 114 G C 0.006 174.909 174.900 0.005 0.000 1.354 114 G CA -0.424 44.671 45.100 -0.008 0.000 0.873 114 G HN 0.671 nan 8.290 nan 0.000 0.562 115 R N -0.391 120.111 120.500 0.004 0.000 2.611 115 R HA 0.606 4.946 4.340 -0.000 0.000 0.243 115 R C 0.676 176.985 176.300 0.015 0.000 1.260 115 R CA -0.014 56.092 56.100 0.011 0.000 1.095 115 R CB 0.086 30.390 30.300 0.008 0.000 1.259 115 R HN 1.278 nan 8.270 nan 0.000 0.575 116 G N -0.448 108.362 108.800 0.017 0.000 2.732 116 G HA2 0.131 4.091 3.960 -0.000 0.000 0.295 116 G HA3 0.131 4.091 3.960 -0.000 0.000 0.295 116 G C -0.478 174.433 174.900 0.018 0.000 1.456 116 G CA -0.570 44.543 45.100 0.022 0.000 1.050 116 G HN 0.362 nan 8.290 nan 0.000 0.525 117 N N 0.934 119.644 118.700 0.017 0.000 2.270 117 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 117 N C 1.042 176.561 175.510 0.016 0.000 1.016 117 N CA 0.532 53.591 53.050 0.014 0.000 0.870 117 N CB 0.089 38.583 38.487 0.011 0.000 0.979 117 N HN 0.559 nan 8.380 nan 0.000 0.431 118 I N 1.644 122.226 120.570 0.021 0.000 2.452 118 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 118 I C 0.570 176.697 176.117 0.017 0.000 1.079 118 I CA -0.656 60.656 61.300 0.021 0.000 1.387 118 I CB 0.669 38.686 38.000 0.028 0.000 1.404 118 I HN -0.009 nan 8.210 nan 0.000 0.522 119 A N 6.993 129.821 122.820 0.013 0.000 2.561 119 A HA 0.135 4.455 4.320 -0.000 0.000 0.234 119 A C 1.076 178.665 177.584 0.009 0.000 1.055 119 A CA 0.094 52.137 52.037 0.010 0.000 0.756 119 A CB 0.296 19.301 19.000 0.008 0.000 0.986 119 A HN 0.845 nan 8.150 nan 0.000 0.505 120 L N 0.908 122.135 121.223 0.008 0.000 1.971 120 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 120 L C 1.658 178.529 176.870 0.002 0.000 1.083 120 L CA 1.450 56.294 54.840 0.005 0.000 0.753 120 L CB -0.967 41.095 42.059 0.005 0.000 0.893 120 L HN 0.917 nan 8.230 nan 0.000 0.436 121 D N -0.394 120.007 120.400 0.002 0.000 4.333 121 D HA -0.348 4.292 4.640 -0.000 0.000 0.358 121 D C 1.560 177.859 176.300 -0.002 0.000 0.472 121 D CA 2.264 56.264 54.000 0.000 0.000 1.185 121 D CB -1.470 39.331 40.800 0.001 0.000 0.581 121 D HN 0.470 nan 8.370 nan 0.000 0.288 122 G N -0.996 107.803 108.800 -0.002 0.000 2.476 122 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 122 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 122 G C 1.557 176.453 174.900 -0.007 0.000 1.164 122 G CA 3.167 48.264 45.100 -0.005 0.000 0.768 122 G HN 0.623 nan 8.290 nan 0.000 0.560 123 T N -0.112 114.438 114.554 -0.008 0.000 2.684 123 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 123 T C 2.592 177.285 174.700 -0.012 0.000 1.036 123 T CA 2.053 64.146 62.100 -0.012 0.000 1.148 123 T CB -0.600 68.261 68.868 -0.011 0.000 0.863 123 T HN 0.434 nan 8.240 nan 0.000 0.436 124 A N 2.712 125.527 122.820 -0.008 0.000 1.908 124 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 124 A C 2.468 180.047 177.584 -0.009 0.000 1.181 124 A CA 1.778 53.810 52.037 -0.008 0.000 0.627 124 A CB -0.900 18.098 19.000 -0.005 0.000 0.818 124 A HN 0.630 nan 8.150 nan 0.000 0.445 125 N N -0.916 117.779 118.700 -0.008 0.000 2.244 125 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 125 N C 1.826 177.331 175.510 -0.010 0.000 1.016 125 N CA 1.093 54.139 53.050 -0.008 0.000 0.866 125 N CB -0.213 38.270 38.487 -0.006 0.000 0.980 125 N HN 0.547 nan 8.380 nan 0.000 0.430 126 R N 1.607 122.100 120.500 -0.012 0.000 2.307 126 R HA -0.017 4.323 4.340 -0.000 0.000 0.199 126 R C 1.816 178.107 176.300 -0.016 0.000 1.000 126 R CA 0.266 56.358 56.100 -0.014 0.000 1.023 126 R CB 0.121 30.411 30.300 -0.016 0.000 0.908 126 R HN 0.147 nan 8.270 nan 0.000 0.473 127 E N 1.306 121.496 120.200 -0.016 0.000 2.097 127 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 127 E C 1.668 178.258 176.600 -0.017 0.000 1.000 127 E CA 1.326 57.715 56.400 -0.019 0.000 0.804 127 E CB -0.157 29.532 29.700 -0.018 0.000 0.740 127 E HN 0.446 nan 8.360 nan 0.000 0.454 128 L N 0.198 121.413 121.223 -0.013 0.000 2.351 128 L HA -0.215 4.125 4.340 -0.000 0.000 0.220 128 L C 2.568 179.432 176.870 -0.011 0.000 1.127 128 L CA 0.964 55.797 54.840 -0.011 0.000 0.786 128 L CB -0.569 41.485 42.059 -0.009 0.000 0.914 128 L HN 0.122 nan 8.230 nan 0.000 0.443 129 A N -0.241 122.571 122.820 -0.013 0.000 2.014 129 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 129 A C 2.277 179.853 177.584 -0.014 0.000 1.163 129 A CA 1.554 53.583 52.037 -0.013 0.000 0.652 129 A CB -0.466 18.525 19.000 -0.015 0.000 0.808 129 A HN 0.441 nan 8.150 nan 0.000 0.449 130 G N -1.933 106.857 108.800 -0.016 0.000 2.728 130 G HA2 0.407 4.367 3.960 -0.000 0.000 0.203 130 G HA3 0.407 4.367 3.960 -0.000 0.000 0.203 130 G C 0.123 175.014 174.900 -0.015 0.000 1.073 130 G CA 0.515 45.605 45.100 -0.016 0.000 0.778 130 G HN 0.480 nan 8.290 nan 0.000 0.553 131 E N -1.081 119.109 120.200 -0.017 0.000 9.129 131 E HA -0.171 4.179 4.350 -0.000 0.000 0.468 131 E C -0.595 175.992 176.600 -0.022 0.000 1.365 131 E CA 0.370 56.761 56.400 -0.015 0.000 2.372 131 E CB -0.374 29.321 29.700 -0.009 0.000 1.025 131 E HN 0.210 nan 8.360 nan 0.000 0.292 132 Q N -2.856 116.932 119.800 -0.020 0.000 2.454 132 Q HA -0.217 4.123 4.340 -0.000 0.000 0.341 132 Q C -0.646 175.325 176.000 -0.048 0.000 1.437 132 Q CA 1.396 57.183 55.803 -0.027 0.000 0.935 132 Q CB -2.029 26.698 28.738 -0.019 0.000 1.164 132 Q HN 0.654 nan 8.270 nan 0.000 0.373 133 A N 1.294 124.087 122.820 -0.045 0.000 2.922 133 A HA 0.410 4.730 4.320 -0.000 0.000 0.298 133 A C 0.733 178.279 177.584 -0.063 0.000 1.588 133 A CA 0.128 52.129 52.037 -0.060 0.000 1.288 133 A CB -0.150 18.824 19.000 -0.044 0.000 1.130 133 A HN 0.368 nan 8.150 nan 0.000 0.557 134 T N -0.234 114.266 114.554 -0.090 0.000 2.817 134 T HA 0.363 4.713 4.350 -0.000 0.000 0.295 134 T C -0.114 174.540 174.700 -0.077 0.000 0.958 134 T CA -0.387 61.665 62.100 -0.080 0.000 1.157 134 T CB 0.701 69.508 68.868 -0.101 0.000 0.898 134 T HN 0.468 nan 8.240 nan 0.000 0.536 135 K N 3.183 123.560 120.400 -0.039 0.000 2.240 135 K HA 0.474 4.794 4.320 -0.000 0.000 0.271 135 K C -1.104 175.497 176.600 0.002 0.000 1.018 135 K CA -0.829 55.446 56.287 -0.020 0.000 0.874 135 K CB 0.926 33.423 32.500 -0.006 0.000 1.098 135 K HN 0.530 nan 8.250 nan 0.000 0.458 136 V N 4.389 124.311 119.914 0.013 0.000 2.318 136 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 136 V C 0.170 176.299 176.094 0.058 0.000 1.030 136 V CA -0.867 61.458 62.300 0.042 0.000 0.844 136 V CB 0.925 32.782 31.823 0.058 0.000 1.015 136 V HN 0.896 nan 8.190 nan 0.000 0.460 137 A N 6.758 129.624 122.820 0.076 0.000 3.026 137 A HA 0.272 4.592 4.320 -0.000 0.000 0.272 137 A C 0.763 178.446 177.584 0.165 0.000 1.782 137 A CA -0.187 51.921 52.037 0.118 0.000 1.451 137 A CB -0.571 18.514 19.000 0.141 0.000 1.081 137 A HN 0.786 nan 8.150 nan 0.000 0.611 138 R N 0.568 121.129 120.500 0.101 0.000 2.539 138 R HA 0.500 4.840 4.340 -0.000 0.000 0.275 138 R C 0.194 176.510 176.300 0.027 0.000 1.077 138 R CA 0.516 56.664 56.100 0.080 0.000 1.097 138 R CB 0.977 31.306 30.300 0.048 0.000 1.018 138 R HN 0.620 nan 8.270 nan 0.000 0.483 139 A N 3.369 126.179 122.820 -0.017 0.000 3.367 139 A HA 0.124 4.444 4.320 -0.000 0.000 0.208 139 A C 0.740 178.285 177.584 -0.064 0.000 1.043 139 A CA -0.482 51.486 52.037 -0.115 0.000 1.079 139 A CB 0.153 18.926 19.000 -0.379 0.000 1.314 139 A HN 0.538 nan 8.150 nan 0.000 0.668 140 I N -0.345 120.219 120.570 -0.010 0.000 2.208 140 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 140 I C 2.433 178.564 176.117 0.024 0.000 1.097 140 I CA 1.610 62.921 61.300 0.019 0.000 1.363 140 I CB -0.985 37.000 38.000 -0.025 0.000 1.051 140 I HN 0.594 nan 8.210 nan 0.000 0.413 141 R N 1.705 122.202 120.500 -0.005 0.000 2.152 141 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 141 R C 1.861 178.156 176.300 -0.009 0.000 1.117 141 R CA 1.438 57.536 56.100 -0.004 0.000 0.981 141 R CB -0.422 29.869 30.300 -0.014 0.000 0.870 141 R HN 0.335 nan 8.270 nan 0.000 0.451 142 A N -1.033 121.766 122.820 -0.035 0.000 2.275 142 A HA 0.172 4.492 4.320 -0.000 0.000 0.212 142 A C 1.540 179.103 177.584 -0.036 0.000 1.201 142 A CA 0.291 52.294 52.037 -0.055 0.000 0.843 142 A CB -0.078 18.851 19.000 -0.119 0.000 0.873 142 A HN 0.290 nan 8.150 nan 0.000 0.492 143 S N -0.153 115.560 115.700 0.021 0.000 2.469 143 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 143 S C 1.643 176.256 174.600 0.022 0.000 0.998 143 S CA 1.175 59.417 58.200 0.070 0.000 0.957 143 S CB -0.068 63.278 63.200 0.243 0.000 0.764 143 S HN 0.742 nan 8.310 nan 0.000 0.514 144 G N 0.955 109.766 108.800 0.017 0.000 3.277 144 G HA2 0.394 4.354 3.960 -0.000 0.000 0.243 144 G HA3 0.394 4.354 3.960 -0.000 0.000 0.243 144 G C 0.134 175.033 174.900 -0.002 0.000 1.107 144 G CA -0.268 44.835 45.100 0.004 0.000 0.771 144 G HN 0.405 nan 8.290 nan 0.000 0.544 145 M N -1.620 117.977 119.600 -0.005 0.000 2.414 145 M HA 0.427 4.907 4.480 -0.000 0.000 0.287 145 M C -3.538 172.759 176.300 -0.005 0.000 1.181 145 M CA -2.644 52.653 55.300 -0.005 0.000 0.933 145 M CB 0.879 33.475 32.600 -0.006 0.000 1.732 145 M HN -0.257 nan 8.290 nan 0.000 0.486 146 P HA 0.229 nan 4.420 nan 0.000 0.257 146 P C 0.676 177.982 177.300 0.008 0.000 1.227 146 P CA 0.495 63.605 63.100 0.016 0.000 0.981 146 P CB 0.211 31.921 31.700 0.016 0.000 1.044 147 A N 3.876 126.695 122.820 -0.002 0.000 1.851 147 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 147 A C 1.805 179.398 177.584 0.014 0.000 1.195 147 A CA 2.280 54.305 52.037 -0.021 0.000 0.622 147 A CB -1.144 17.800 19.000 -0.093 0.000 0.831 147 A HN 0.357 nan 8.150 nan 0.000 0.444 148 V N -1.133 118.811 119.914 0.048 0.000 0.625 148 V HA -0.481 3.639 4.120 -0.000 0.000 0.092 148 V C 1.988 178.104 176.094 0.038 0.000 1.557 148 V CA 2.647 64.975 62.300 0.047 0.000 3.302 148 V CB -1.663 30.178 31.823 0.030 0.000 0.571 148 V HN 0.601 nan 8.190 nan 0.000 0.581 149 I N 0.002 120.585 120.570 0.023 0.000 2.163 149 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 149 I C 2.272 178.402 176.117 0.021 0.000 1.085 149 I CA 2.514 63.825 61.300 0.018 0.000 1.347 149 I CB -0.356 37.650 38.000 0.010 0.000 1.044 149 I HN 0.476 nan 8.210 nan 0.000 0.408 150 I N 0.924 121.503 120.570 0.015 0.000 2.127 150 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 150 I C 2.066 178.209 176.117 0.043 0.000 1.075 150 I CA 1.782 63.090 61.300 0.013 0.000 1.334 150 I CB -0.685 37.301 38.000 -0.023 0.000 1.040 150 I HN 0.231 nan 8.210 nan 0.000 0.405 151 D N 0.575 121.021 120.400 0.077 0.000 2.133 151 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 151 D C 2.120 178.460 176.300 0.067 0.000 0.997 151 D CA 1.853 55.924 54.000 0.117 0.000 0.840 151 D CB -0.367 40.518 40.800 0.142 0.000 0.947 151 D HN 0.278 nan 8.370 nan 0.000 0.452 152 T N -0.386 114.196 114.554 0.047 0.000 2.915 152 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 152 T C 1.883 176.599 174.700 0.026 0.000 1.071 152 T CA 1.143 63.262 62.100 0.031 0.000 1.132 152 T CB -0.150 68.732 68.868 0.024 0.000 0.878 152 T HN 0.218 nan 8.240 nan 0.000 0.479 153 A N 0.881 123.717 122.820 0.027 0.000 2.081 153 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 153 A C 2.168 179.767 177.584 0.025 0.000 1.158 153 A CA 0.547 52.597 52.037 0.022 0.000 0.724 153 A CB -0.264 18.747 19.000 0.019 0.000 0.826 153 A HN 0.269 nan 8.150 nan 0.000 0.463 154 M N -0.536 119.086 119.600 0.035 0.000 2.287 154 M HA 0.064 4.544 4.480 -0.000 0.000 0.266 154 M C 2.067 178.386 176.300 0.030 0.000 1.079 154 M CA 0.948 56.271 55.300 0.039 0.000 1.146 154 M CB -1.082 31.556 32.600 0.063 0.000 1.374 154 M HN 0.393 nan 8.290 nan 0.000 0.435 155 R N 0.548 121.065 120.500 0.029 0.000 2.088 155 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 155 R C -1.130 175.177 176.300 0.011 0.000 1.136 155 R CA 1.163 57.274 56.100 0.019 0.000 0.926 155 R CB -1.907 28.403 30.300 0.017 0.000 0.837 155 R HN 0.260 nan 8.270 nan 0.000 0.429 156 P HA 0.044 nan 4.420 nan 0.000 0.235 156 P C -0.996 176.306 177.300 0.004 0.000 1.765 156 P CA 0.806 63.910 63.100 0.006 0.000 1.034 156 P CB -0.090 31.613 31.700 0.006 0.000 1.984 157 N N 0.385 119.086 118.700 0.002 0.000 2.594 157 N HA 0.149 4.889 4.740 -0.000 0.000 0.237 157 N C -1.695 173.810 175.510 -0.008 0.000 1.057 157 N CA -0.169 52.880 53.050 -0.002 0.000 0.883 157 N CB -0.319 38.167 38.487 0.000 0.000 1.538 157 N HN 0.296 nan 8.380 nan 0.000 0.451 158 P HA 0.167 nan 4.420 nan 0.000 0.282 158 P C -0.419 176.874 177.300 -0.012 0.000 1.286 158 P CA -0.019 63.072 63.100 -0.015 0.000 0.777 158 P CB 0.644 32.335 31.700 -0.015 0.000 1.184 159 A N -0.246 122.566 122.820 -0.013 0.000 3.054 159 A HA 0.355 4.675 4.320 -0.000 0.000 0.207 159 A C -0.009 177.570 177.584 -0.008 0.000 1.942 159 A CA -0.475 51.556 52.037 -0.010 0.000 0.878 159 A CB -0.954 18.039 19.000 -0.011 0.000 1.860 159 A HN 0.474 nan 8.150 nan 0.000 0.706 160 L N 0.203 121.423 121.223 -0.006 0.000 2.578 160 L HA 0.155 4.495 4.340 -0.000 0.000 0.279 160 L C -0.525 176.343 176.870 -0.005 0.000 1.227 160 L CA 0.284 55.121 54.840 -0.005 0.000 0.900 160 L CB -0.148 41.909 42.059 -0.004 0.000 1.144 160 L HN 0.472 nan 8.230 nan 0.000 0.496 161 V N 2.437 122.349 119.914 -0.004 0.000 4.959 161 V HA -0.221 3.899 4.120 -0.000 0.000 0.370 161 V C 0.607 176.698 176.094 -0.005 0.000 0.656 161 V CA 0.837 63.135 62.300 -0.004 0.000 1.480 161 V CB -1.381 30.440 31.823 -0.004 0.000 1.789 161 V HN 0.953 nan 8.190 nan 0.000 0.474 162 D N 2.813 123.210 120.400 -0.005 0.000 2.084 162 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 162 D C 1.964 178.261 176.300 -0.006 0.000 0.985 162 D CA 1.667 55.664 54.000 -0.005 0.000 0.826 162 D CB 0.012 40.810 40.800 -0.003 0.000 0.978 162 D HN 0.624 nan 8.370 nan 0.000 0.456 163 L N 0.793 122.013 121.223 -0.006 0.000 2.030 163 L HA -0.290 4.050 4.340 -0.000 0.000 0.222 163 L C 2.181 179.047 176.870 -0.008 0.000 1.082 163 L CA 1.457 56.293 54.840 -0.007 0.000 0.785 163 L CB -0.729 41.325 42.059 -0.008 0.000 0.895 163 L HN 0.085 nan 8.230 nan 0.000 0.439 164 A N -0.813 122.003 122.820 -0.007 0.000 2.258 164 A HA -0.019 4.301 4.320 -0.000 0.000 0.206 164 A C 1.980 179.561 177.584 -0.005 0.000 1.222 164 A CA 0.798 52.832 52.037 -0.006 0.000 0.822 164 A CB -0.371 18.627 19.000 -0.004 0.000 0.804 164 A HN 0.490 nan 8.150 nan 0.000 0.483 165 R N -1.642 118.853 120.500 -0.007 0.000 2.637 165 R HA 0.035 4.375 4.340 -0.000 0.000 0.262 165 R C 0.061 176.356 176.300 -0.008 0.000 0.959 165 R CA 0.763 56.857 56.100 -0.010 0.000 1.061 165 R CB 0.190 30.480 30.300 -0.016 0.000 1.610 165 R HN 0.432 nan 8.270 nan 0.000 0.548 166 T N 0.733 115.284 114.554 -0.005 0.000 3.781 166 T HA 0.302 4.652 4.350 -0.000 0.000 0.286 166 T C 0.406 175.107 174.700 0.002 0.000 1.277 166 T CA -0.164 61.936 62.100 -0.000 0.000 1.136 166 T CB -0.019 68.849 68.868 -0.000 0.000 1.202 166 T HN -0.163 nan 8.240 nan 0.000 0.884 167 M N 3.189 122.794 119.600 0.009 0.000 2.143 167 M HA 0.319 4.799 4.480 -0.000 0.000 0.348 167 M C 0.305 176.620 176.300 0.025 0.000 1.375 167 M CA -0.921 54.388 55.300 0.015 0.000 1.124 167 M CB 0.162 32.779 32.600 0.028 0.000 1.669 167 M HN 0.519 nan 8.290 nan 0.000 0.469 168 D N 2.946 123.351 120.400 0.009 0.000 2.357 168 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 168 D C -0.317 176.019 176.300 0.060 0.000 1.153 168 D CA 0.104 54.112 54.000 0.013 0.000 0.918 168 D CB 0.910 41.656 40.800 -0.089 0.000 1.181 168 D HN 0.715 nan 8.370 nan 0.000 0.435 169 A N 2.079 124.978 122.820 0.132 0.000 3.214 169 A HA 0.132 4.452 4.320 -0.000 0.000 0.203 169 A C 0.009 177.735 177.584 0.236 0.000 0.960 169 A CA -0.388 51.737 52.037 0.146 0.000 1.113 169 A CB -0.604 18.458 19.000 0.104 0.000 1.280 169 A HN 0.605 nan 8.150 nan 0.000 0.573 170 H N -0.933 118.187 119.070 0.083 0.000 2.518 170 H HA 0.044 4.600 4.556 -0.000 0.000 0.292 170 H C -0.315 175.131 175.328 0.198 0.000 1.068 170 H CA 1.812 57.924 56.048 0.106 0.000 1.275 170 H CB -0.131 29.681 29.762 0.082 0.000 1.375 170 H HN 0.616 nan 8.280 nan 0.000 0.563 171 Y N -0.850 119.524 120.300 0.124 0.000 2.513 171 Y HA 0.151 4.701 4.550 0.000 0.000 0.340 171 Y C 0.943 176.874 175.900 0.053 0.000 1.055 171 Y CA -1.496 56.645 58.100 0.068 0.000 1.020 171 Y CB 0.897 39.393 38.460 0.060 0.000 1.301 171 Y HN -0.050 nan 8.280 nan 0.000 0.453 172 I N 1.282 121.608 120.570 -0.407 0.000 2.502 172 I HA -0.150 4.020 4.170 -0.000 0.000 0.258 172 I C 1.635 177.682 176.117 -0.117 0.000 1.172 172 I CA 1.996 63.142 61.300 -0.257 0.000 1.430 172 I CB -0.493 37.308 38.000 -0.333 0.000 1.086 172 I HN 0.595 nan 8.210 nan 0.000 0.440 173 A N 1.911 124.709 122.820 -0.036 0.000 2.015 173 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 173 A C 2.324 179.961 177.584 0.088 0.000 1.163 173 A CA 1.259 53.351 52.037 0.092 0.000 0.646 173 A CB -0.612 18.538 19.000 0.249 0.000 0.806 173 A HN 0.553 nan 8.150 nan 0.000 0.448 174 L N -0.777 120.506 121.223 0.101 0.000 2.023 174 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 174 L C -0.345 176.560 176.870 0.058 0.000 1.073 174 L CA 1.198 56.087 54.840 0.082 0.000 0.745 174 L CB -1.653 40.462 42.059 0.094 0.000 0.900 174 L HN 0.163 nan 8.230 nan 0.000 0.435 175 P HA -0.255 nan 4.420 nan 0.000 0.217 175 P C 1.282 178.605 177.300 0.038 0.000 1.162 175 P CA 1.840 64.966 63.100 0.044 0.000 0.901 175 P CB -0.195 31.523 31.700 0.030 0.000 0.793 176 R N -0.795 119.720 120.500 0.026 0.000 2.152 176 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 176 R C 1.979 178.302 176.300 0.038 0.000 1.117 176 R CA 1.695 57.807 56.100 0.021 0.000 0.981 176 R CB -1.187 29.119 30.300 0.010 0.000 0.870 176 R HN 0.116 nan 8.270 nan 0.000 0.451 177 A N 1.600 124.450 122.820 0.050 0.000 1.871 177 A HA -0.060 4.260 4.320 -0.000 0.000 0.211 177 A C 2.360 179.990 177.584 0.077 0.000 1.207 177 A CA 1.187 53.263 52.037 0.065 0.000 0.620 177 A CB -0.923 18.110 19.000 0.056 0.000 0.860 177 A HN 0.514 nan 8.150 nan 0.000 0.450 178 T N -1.170 113.420 114.554 0.059 0.000 2.778 178 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 178 T C 1.887 176.630 174.700 0.071 0.000 1.050 178 T CA 1.757 63.888 62.100 0.052 0.000 1.137 178 T CB -0.732 68.164 68.868 0.048 0.000 0.860 178 T HN 0.640 nan 8.240 nan 0.000 0.468 179 A N 1.863 124.731 122.820 0.080 0.000 1.958 179 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 179 A C 2.263 179.920 177.584 0.122 0.000 1.178 179 A CA 2.290 54.377 52.037 0.083 0.000 0.642 179 A CB -1.237 17.790 19.000 0.046 0.000 0.816 179 A HN 0.740 nan 8.150 nan 0.000 0.453 180 H N 0.295 119.368 119.070 0.006 0.000 2.321 180 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 180 H C 1.847 177.179 175.328 0.006 0.000 1.087 180 H CA 2.158 58.206 56.048 -0.000 0.000 1.319 180 H CB -0.278 29.484 29.762 -0.001 0.000 1.379 180 H HN 0.529 nan 8.280 nan 0.000 0.501 181 K N -0.370 120.017 120.400 -0.022 0.000 2.057 181 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 181 K C 2.563 179.164 176.600 0.001 0.000 1.049 181 K CA 1.703 57.930 56.287 -0.100 0.000 0.931 181 K CB -0.078 32.371 32.500 -0.085 0.000 0.714 181 K HN 0.303 nan 8.250 nan 0.000 0.440 182 M N 0.629 120.257 119.600 0.047 0.000 2.065 182 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 182 M C 2.535 178.883 176.300 0.080 0.000 1.069 182 M CA 1.752 57.094 55.300 0.070 0.000 1.110 182 M CB -0.541 32.123 32.600 0.107 0.000 1.328 182 M HN 0.233 nan 8.290 nan 0.000 0.405 183 A N 0.810 123.684 122.820 0.090 0.000 1.841 183 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 183 A C 1.685 179.306 177.584 0.060 0.000 1.199 183 A CA 2.496 54.573 52.037 0.067 0.000 0.621 183 A CB -1.149 17.881 19.000 0.050 0.000 0.835 183 A HN 0.438 nan 8.150 nan 0.000 0.445 184 D N -0.591 119.866 120.400 0.095 0.000 2.116 184 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 184 D C 1.935 178.267 176.300 0.054 0.000 0.998 184 D CA 1.516 55.565 54.000 0.081 0.000 0.836 184 D CB -0.369 40.493 40.800 0.103 0.000 0.951 184 D HN 0.199 nan 8.370 nan 0.000 0.449 185 V N 0.481 120.419 119.914 0.039 0.000 2.307 185 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 185 V C 2.475 178.597 176.094 0.047 0.000 1.045 185 V CA 1.179 63.498 62.300 0.033 0.000 1.024 185 V CB -0.508 31.326 31.823 0.018 0.000 0.651 185 V HN 0.249 nan 8.190 nan 0.000 0.449 186 L N 0.604 121.861 121.223 0.057 0.000 2.187 186 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 186 L C 2.573 179.496 176.870 0.089 0.000 1.100 186 L CA 1.527 56.409 54.840 0.069 0.000 0.765 186 L CB -1.083 41.026 42.059 0.084 0.000 0.904 186 L HN 0.499 nan 8.230 nan 0.000 0.437 187 G N -0.438 108.416 108.800 0.090 0.000 2.470 187 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 187 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 187 G C 1.144 176.134 174.900 0.150 0.000 1.121 187 G CA 0.742 45.931 45.100 0.149 0.000 0.766 187 G HN 0.477 nan 8.290 nan 0.000 0.553 188 A N -0.415 122.461 122.820 0.094 0.000 2.631 188 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 188 A C 0.961 178.576 177.584 0.051 0.000 1.156 188 A CA 0.499 52.578 52.037 0.070 0.000 0.963 188 A CB 0.157 19.191 19.000 0.055 0.000 1.202 188 A HN 0.663 nan 8.150 nan 0.000 0.523 189 A N 0.944 123.798 122.820 0.056 0.000 2.541 189 A HA 0.548 4.868 4.320 -0.000 0.000 0.293 189 A C -0.254 177.350 177.584 0.034 0.000 1.307 189 A CA 0.519 52.581 52.037 0.041 0.000 0.978 189 A CB -0.758 18.268 19.000 0.044 0.000 1.111 189 A HN 0.523 nan 8.150 nan 0.000 0.535 190 L N 2.613 123.850 121.223 0.024 0.000 2.446 190 L HA 0.410 4.750 4.340 -0.000 0.000 0.268 190 L C 0.311 177.189 176.870 0.012 0.000 0.975 190 L CA -0.044 54.806 54.840 0.018 0.000 0.848 190 L CB 1.735 43.804 42.059 0.017 0.000 1.225 190 L HN 0.895 nan 8.230 nan 0.000 0.410 191 E N 1.625 121.831 120.200 0.010 0.000 3.155 191 E HA 0.432 4.782 4.350 -0.000 0.000 0.208 191 E C -0.076 176.527 176.600 0.005 0.000 1.060 191 E CA 0.017 56.420 56.400 0.006 0.000 1.522 191 E CB 1.413 31.116 29.700 0.005 0.000 1.433 191 E HN 0.596 nan 8.360 nan 0.000 0.709 192 A N 0.000 122.823 122.820 0.005 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 192 A CA 0.000 52.039 52.037 0.004 0.000 0.836 192 A CB 0.000 19.001 19.000 0.002 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486