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 1cft_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDQLQQSGAE LVRPGASVKL ScKALGYIFT DYEIHWVKQT PVHGLEWIGG DATA SEQUENCE IHPGSSGTAY NQKFKGKATL TADKSSTTAF MELSSLTSED SAVYYcTRKD DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLVPVCGGT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPALLQ SGLYTLSSSV TVTSNTWPSQ TITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.694 176.000 -0.510 0.000 1.003 1 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 1 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 2 D N 0.679 120.893 120.400 -0.310 0.000 2.049 2 D HA 0.044 4.684 4.640 -0.000 0.000 0.240 2 D C 0.229 176.225 176.300 -0.507 0.000 0.979 2 D CA 1.175 54.975 54.000 -0.333 0.000 0.915 2 D CB 0.437 41.156 40.800 -0.134 0.000 1.050 2 D HN -0.059 nan 8.370 nan 0.000 0.444 3 Q N -1.044 118.604 119.800 -0.254 0.000 2.501 3 Q HA 0.622 4.962 4.340 -0.000 0.000 0.288 3 Q C -1.558 174.426 176.000 -0.026 0.000 1.051 3 Q CA -0.570 55.135 55.803 -0.164 0.000 0.788 3 Q CB 1.896 30.573 28.738 -0.100 0.000 1.469 3 Q HN 0.153 nan 8.270 nan 0.000 0.416 4 L N 1.568 122.787 121.223 -0.006 0.000 2.341 4 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 4 L C -0.645 176.229 176.870 0.008 0.000 1.005 4 L CA -0.610 54.239 54.840 0.016 0.000 0.818 4 L CB 2.020 44.086 42.059 0.012 0.000 1.259 4 L HN 0.475 nan 8.230 nan 0.000 0.418 5 Q N 3.160 122.956 119.800 -0.007 0.000 2.327 5 Q HA 0.392 4.732 4.340 -0.000 0.000 0.270 5 Q C -1.256 174.758 176.000 0.024 0.000 1.022 5 Q CA -0.547 55.261 55.803 0.007 0.000 0.773 5 Q CB 2.658 31.388 28.738 -0.014 0.000 1.251 5 Q HN 0.532 nan 8.270 nan 0.000 0.457 6 Q N 0.852 120.690 119.800 0.064 0.000 2.235 6 Q HA 0.407 4.747 4.340 -0.000 0.000 0.256 6 Q C -0.276 175.783 176.000 0.100 0.000 0.951 6 Q CA -0.599 55.267 55.803 0.105 0.000 0.890 6 Q CB 1.739 30.571 28.738 0.156 0.000 1.279 6 Q HN 0.648 nan 8.270 nan 0.000 0.444 7 S N 0.296 116.069 115.700 0.121 0.000 2.572 7 S HA 0.194 4.663 4.470 -0.000 0.000 0.267 7 S C 0.572 175.230 174.600 0.097 0.000 1.361 7 S CA -0.533 57.729 58.200 0.104 0.000 1.009 7 S CB 0.185 63.456 63.200 0.119 0.000 0.888 7 S HN 0.726 nan 8.310 nan 0.000 0.553 8 G N -0.196 108.649 108.800 0.075 0.000 2.636 8 G HA2 0.468 4.428 3.960 -0.000 0.000 0.246 8 G HA3 0.468 4.428 3.960 -0.000 0.000 0.246 8 G C 0.243 175.184 174.900 0.070 0.000 1.216 8 G CA -0.438 44.699 45.100 0.063 0.000 0.854 8 G HN 1.200 nan 8.290 nan 0.000 0.572 9 A N 0.238 123.093 122.820 0.059 0.000 2.598 9 A HA 0.296 4.616 4.320 -0.000 0.000 0.239 9 A C 0.439 178.061 177.584 0.064 0.000 1.032 9 A CA 0.807 52.880 52.037 0.059 0.000 0.760 9 A CB 0.018 19.040 19.000 0.036 0.000 0.946 9 A HN 0.705 nan 8.150 nan 0.000 0.512 10 E N 1.216 121.464 120.200 0.080 0.000 2.199 10 E HA 0.537 4.887 4.350 -0.000 0.000 0.265 10 E C -1.168 175.488 176.600 0.093 0.000 0.882 10 E CA -0.453 55.994 56.400 0.078 0.000 0.759 10 E CB 1.382 31.126 29.700 0.074 0.000 1.148 10 E HN 0.624 nan 8.360 nan 0.000 0.412 11 L N 6.585 127.864 121.223 0.094 0.000 2.283 11 L HA 0.514 4.853 4.340 -0.000 0.000 0.281 11 L C -1.043 175.896 176.870 0.116 0.000 1.033 11 L CA -0.707 54.211 54.840 0.130 0.000 0.848 11 L CB 0.556 42.705 42.059 0.151 0.000 1.226 11 L HN 0.476 nan 8.230 nan 0.000 0.429 12 V N 2.019 121.997 119.914 0.107 0.000 2.960 12 V HA 0.679 4.799 4.120 -0.000 0.000 0.315 12 V C -0.313 175.821 176.094 0.067 0.000 1.087 12 V CA -1.085 61.260 62.300 0.075 0.000 0.982 12 V CB 1.828 33.682 31.823 0.052 0.000 1.039 12 V HN 0.597 nan 8.190 nan 0.000 0.437 13 R N 2.151 122.677 120.500 0.043 0.000 2.490 13 R HA 0.460 4.800 4.340 -0.000 0.000 0.280 13 R C -2.605 173.705 176.300 0.016 0.000 1.077 13 R CA -2.467 53.647 56.100 0.023 0.000 1.065 13 R CB -0.121 30.188 30.300 0.014 0.000 1.003 13 R HN 0.570 nan 8.270 nan 0.000 0.470 14 P HA -0.019 nan 4.420 nan 0.000 0.264 14 P C 0.668 177.968 177.300 0.001 0.000 1.183 14 P CA 1.032 64.135 63.100 0.005 0.000 0.763 14 P CB 0.442 32.140 31.700 -0.004 0.000 0.807 15 G N 1.257 110.058 108.800 0.002 0.000 2.184 15 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.264 15 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.264 15 G C 0.522 175.419 174.900 -0.006 0.000 0.975 15 G CA 0.180 45.278 45.100 -0.004 0.000 0.642 15 G HN 0.847 nan 8.290 nan 0.000 0.536 16 A N -0.585 122.234 122.820 -0.001 0.000 2.257 16 A HA 0.889 5.209 4.320 -0.000 0.000 0.290 16 A C 0.704 178.281 177.584 -0.011 0.000 1.201 16 A CA 0.766 52.800 52.037 -0.004 0.000 0.863 16 A CB 0.858 19.860 19.000 0.003 0.000 1.256 16 A HN 0.959 nan 8.150 nan 0.000 0.506 17 S N -2.069 113.620 115.700 -0.017 0.000 2.621 17 S HA 0.665 5.135 4.470 -0.000 0.000 0.302 17 S C -1.189 173.391 174.600 -0.033 0.000 1.093 17 S CA -0.411 57.770 58.200 -0.031 0.000 1.017 17 S CB 1.590 64.767 63.200 -0.038 0.000 1.077 17 S HN 0.734 nan 8.310 nan 0.000 0.517 18 V N 2.444 122.325 119.914 -0.056 0.000 2.668 18 V HA 0.461 4.581 4.120 -0.000 0.000 0.304 18 V C -0.992 175.047 176.094 -0.092 0.000 1.071 18 V CA -0.730 61.533 62.300 -0.060 0.000 0.894 18 V CB 2.118 33.902 31.823 -0.066 0.000 1.008 18 V HN 0.781 nan 8.190 nan 0.000 0.425 19 K N 5.882 126.246 120.400 -0.060 0.000 2.347 19 K HA 0.630 4.950 4.320 -0.000 0.000 0.262 19 K C -1.013 175.594 176.600 0.012 0.000 1.052 19 K CA -0.249 56.008 56.287 -0.050 0.000 0.946 19 K CB 0.589 33.063 32.500 -0.043 0.000 1.220 19 K HN 0.603 nan 8.250 nan 0.000 0.450 20 L N 2.719 123.917 121.223 -0.042 0.000 2.379 20 L HA 0.484 4.824 4.340 -0.000 0.000 0.269 20 L C 0.081 177.086 176.870 0.225 0.000 1.084 20 L CA -0.798 54.076 54.840 0.057 0.000 0.802 20 L CB 1.653 43.701 42.059 -0.018 0.000 1.175 20 L HN 0.724 nan 8.230 nan 0.000 0.448 21 S N 0.144 116.015 115.700 0.286 0.000 2.542 21 S HA 0.493 4.963 4.470 -0.000 0.000 0.293 21 S C -0.900 173.834 174.600 0.223 0.000 1.089 21 S CA -0.807 57.527 58.200 0.225 0.000 0.961 21 S CB 1.840 65.091 63.200 0.085 0.000 1.062 21 S HN 0.663 nan 8.310 nan 0.000 0.483 22 c N 3.247 121.917 118.600 0.117 0.000 2.437 22 c HA 0.587 5.157 4.570 -0.000 0.000 0.307 22 c C -0.129 173.899 174.090 -0.104 0.000 1.093 22 c CA -0.589 55.740 56.329 -0.001 0.000 1.463 22 c CB -0.748 41.673 42.510 -0.148 0.000 1.926 22 c HN 1.068 nan 8.230 nan 0.000 0.420 23 K N 4.181 124.514 120.400 -0.112 0.000 2.316 23 K HA 0.596 4.916 4.320 -0.000 0.000 0.289 23 K C 0.087 176.599 176.600 -0.147 0.000 1.070 23 K CA 0.036 56.218 56.287 -0.176 0.000 0.928 23 K CB 0.686 33.101 32.500 -0.142 0.000 1.039 23 K HN 0.799 nan 8.250 nan 0.000 0.480 24 A N 5.720 128.397 122.820 -0.238 0.000 2.289 24 A HA 0.476 4.796 4.320 -0.000 0.000 0.298 24 A C -0.861 176.559 177.584 -0.273 0.000 1.208 24 A CA -0.700 51.240 52.037 -0.163 0.000 0.845 24 A CB 0.226 19.203 19.000 -0.038 0.000 1.125 24 A HN 0.756 nan 8.150 nan 0.000 0.517 25 L N 1.773 122.903 121.223 -0.155 0.000 2.365 25 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 25 L C 1.066 177.882 176.870 -0.091 0.000 1.000 25 L CA -0.259 54.493 54.840 -0.148 0.000 0.819 25 L CB 1.978 43.978 42.059 -0.098 0.000 1.284 25 L HN 1.143 nan 8.230 nan 0.000 0.418 26 G N 2.342 111.077 108.800 -0.107 0.000 2.338 26 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.296 26 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.296 26 G C -0.657 174.287 174.900 0.073 0.000 1.040 26 G CA 0.920 46.000 45.100 -0.033 0.000 1.004 26 G HN 0.891 nan 8.290 nan 0.000 0.509 27 Y N -3.182 117.124 120.300 0.010 0.000 2.713 27 Y HA 0.688 5.238 4.550 -0.000 0.000 0.335 27 Y C -0.553 175.422 175.900 0.125 0.000 1.222 27 Y CA -2.555 55.580 58.100 0.058 0.000 1.061 27 Y CB 0.688 39.159 38.460 0.017 0.000 1.314 27 Y HN 0.117 nan 8.280 nan 0.000 0.453 28 I N 3.655 124.428 120.570 0.339 0.000 2.347 28 I HA 0.087 4.257 4.170 -0.000 0.000 0.294 28 I C 0.726 176.994 176.117 0.252 0.000 1.090 28 I CA -0.019 61.402 61.300 0.201 0.000 1.314 28 I CB 0.279 38.391 38.000 0.187 0.000 1.423 28 I HN 0.743 nan 8.210 nan 0.000 0.503 29 F N 4.872 124.723 119.950 -0.164 0.000 2.154 29 F HA -0.264 4.263 4.527 -0.000 0.000 0.301 29 F C 2.192 178.022 175.800 0.050 0.000 1.087 29 F CA 1.865 59.779 58.000 -0.143 0.000 1.274 29 F CB -0.206 38.682 39.000 -0.187 0.000 1.009 29 F HN 0.397 nan 8.300 nan 0.000 0.485 30 T N -0.465 114.102 114.554 0.022 0.000 3.160 30 T HA -0.062 4.288 4.350 -0.000 0.000 0.257 30 T C 1.059 175.716 174.700 -0.072 0.000 1.147 30 T CA 0.921 62.981 62.100 -0.066 0.000 1.064 30 T CB -0.236 68.664 68.868 0.053 0.000 0.949 30 T HN 0.232 nan 8.240 nan 0.000 0.526 31 D N -0.239 120.111 120.400 -0.083 0.000 2.367 31 D HA 0.136 4.776 4.640 -0.000 0.000 0.207 31 D C -0.352 175.539 176.300 -0.682 0.000 1.034 31 D CA 0.388 54.199 54.000 -0.314 0.000 0.861 31 D CB 0.450 41.032 40.800 -0.362 0.000 0.943 31 D HN 0.400 nan 8.370 nan 0.000 0.515 32 Y N 0.850 120.995 120.300 -0.258 0.000 2.499 32 Y HA 0.311 4.861 4.550 -0.000 0.000 0.347 32 Y C 0.397 175.990 175.900 -0.512 0.000 0.987 32 Y CA -1.102 56.795 58.100 -0.337 0.000 1.044 32 Y CB 1.317 39.621 38.460 -0.259 0.000 1.245 32 Y HN -0.342 nan 8.280 nan 0.000 0.461 33 E N 2.529 122.525 120.200 -0.341 0.000 2.384 33 E HA 0.241 4.591 4.350 -0.000 0.000 0.266 33 E C -0.946 175.412 176.600 -0.403 0.000 1.012 33 E CA 0.033 56.197 56.400 -0.393 0.000 0.901 33 E CB 0.784 30.239 29.700 -0.409 0.000 0.967 33 E HN 0.406 nan 8.360 nan 0.000 0.435 34 I N 3.909 124.294 120.570 -0.308 0.000 2.336 34 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 34 I C -0.235 175.744 176.117 -0.229 0.000 0.991 34 I CA -0.537 60.587 61.300 -0.292 0.000 1.227 34 I CB 0.585 38.483 38.000 -0.170 0.000 1.366 34 I HN 0.410 nan 8.210 nan 0.000 0.466 35 H N 4.482 123.456 119.070 -0.160 0.000 2.472 35 H HA 0.339 4.895 4.556 -0.000 0.000 0.338 35 H C -1.307 173.949 175.328 -0.120 0.000 1.133 35 H CA -0.997 55.058 56.048 0.011 0.000 1.216 35 H CB 1.200 31.050 29.762 0.146 0.000 1.497 35 H HN 0.454 nan 8.280 nan 0.000 0.500 36 W N 1.859 123.255 121.300 0.159 0.000 2.520 36 W HA 0.542 5.202 4.660 -0.000 0.000 0.323 36 W C -0.598 175.988 176.519 0.112 0.000 1.062 36 W CA -0.496 56.912 57.345 0.104 0.000 1.215 36 W CB 1.423 30.890 29.460 0.011 0.000 1.340 36 W HN 0.153 nan 8.180 nan 0.000 0.516 37 V N 3.125 123.322 119.914 0.472 0.000 2.709 37 V HA 0.389 4.509 4.120 -0.000 0.000 0.308 37 V C -0.512 175.814 176.094 0.386 0.000 1.062 37 V CA -1.490 61.066 62.300 0.426 0.000 0.901 37 V CB 1.831 34.005 31.823 0.585 0.000 1.003 37 V HN 0.421 nan 8.190 nan 0.000 0.425 38 K N 3.877 124.405 120.400 0.214 0.000 2.159 38 K HA 0.679 4.999 4.320 -0.000 0.000 0.266 38 K C -0.706 175.924 176.600 0.051 0.000 0.975 38 K CA -0.421 55.869 56.287 0.006 0.000 0.865 38 K CB 1.698 34.215 32.500 0.029 0.000 1.087 38 K HN 0.749 nan 8.250 nan 0.000 0.446 39 Q N 2.506 122.256 119.800 -0.084 0.000 2.347 39 Q HA 0.434 4.774 4.340 -0.000 0.000 0.271 39 Q C -1.719 174.262 176.000 -0.032 0.000 1.064 39 Q CA -0.661 55.157 55.803 0.025 0.000 0.800 39 Q CB 2.109 30.920 28.738 0.122 0.000 1.304 39 Q HN 0.893 nan 8.270 nan 0.000 0.438 40 T N 0.425 115.003 114.554 0.041 0.000 2.932 40 T HA 0.403 4.753 4.350 -0.000 0.000 0.318 40 T C -2.446 172.277 174.700 0.039 0.000 1.265 40 T CA -1.379 60.743 62.100 0.038 0.000 1.036 40 T CB 1.410 70.327 68.868 0.082 0.000 1.209 40 T HN 0.362 nan 8.240 nan 0.000 0.484 41 P HA -0.040 nan 4.420 nan 0.000 0.219 41 P C 1.524 178.809 177.300 -0.026 0.000 1.146 41 P CA 0.427 63.531 63.100 0.007 0.000 0.808 41 P CB -0.007 31.698 31.700 0.009 0.000 0.779 42 V N -1.178 118.689 119.914 -0.080 0.000 2.379 42 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 42 V C 1.943 177.886 176.094 -0.252 0.000 1.035 42 V CA 1.716 63.889 62.300 -0.212 0.000 1.035 42 V CB -1.390 30.210 31.823 -0.372 0.000 0.673 42 V HN 0.169 nan 8.190 nan 0.000 0.457 43 H N -0.367 118.739 119.070 0.059 0.000 2.548 43 H HA 0.418 4.974 4.556 -0.000 0.000 0.265 43 H C 1.447 176.823 175.328 0.080 0.000 0.969 43 H CA 0.482 56.574 56.048 0.074 0.000 1.155 43 H CB 0.205 30.025 29.762 0.096 0.000 1.394 43 H HN 0.551 nan 8.280 nan 0.000 0.570 44 G N 0.738 109.623 108.800 0.143 0.000 2.528 44 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.262 44 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.262 44 G C -0.907 174.083 174.900 0.151 0.000 1.200 44 G CA -0.517 44.657 45.100 0.123 0.000 0.951 44 G HN 0.073 nan 8.290 nan 0.000 0.566 45 L N 2.273 123.588 121.223 0.153 0.000 2.289 45 L HA 0.632 4.972 4.340 -0.000 0.000 0.285 45 L C 0.472 177.475 176.870 0.222 0.000 1.049 45 L CA -0.306 54.647 54.840 0.189 0.000 0.804 45 L CB 0.802 42.972 42.059 0.184 0.000 1.195 45 L HN 0.793 nan 8.230 nan 0.000 0.428 46 E N 2.253 122.600 120.200 0.245 0.000 2.293 46 E HA 0.243 4.593 4.350 -0.000 0.000 0.270 46 E C -1.567 175.203 176.600 0.283 0.000 0.879 46 E CA -0.855 55.711 56.400 0.277 0.000 0.756 46 E CB 1.557 31.433 29.700 0.294 0.000 1.208 46 E HN 0.412 nan 8.360 nan 0.000 0.428 47 W N 4.474 125.838 121.300 0.106 0.000 2.356 47 W HA 0.281 4.941 4.660 -0.000 0.000 0.311 47 W C -0.183 176.307 176.519 -0.049 0.000 1.328 47 W CA -0.283 57.087 57.345 0.042 0.000 1.251 47 W CB 0.360 29.826 29.460 0.011 0.000 1.280 47 W HN 0.697 nan 8.180 nan 0.000 0.524 48 I N 4.748 124.933 120.570 -0.642 0.000 2.270 48 I HA 0.234 4.404 4.170 -0.000 0.000 0.239 48 I C 1.541 176.998 176.117 -1.099 0.000 1.080 48 I CA 1.275 61.991 61.300 -0.972 0.000 1.383 48 I CB -0.571 36.953 38.000 -0.793 0.000 1.097 48 I HN 0.572 nan 8.210 nan 0.000 0.420 49 G N -0.923 107.091 108.800 -1.310 0.000 2.428 49 G HA2 0.534 4.494 3.960 -0.000 0.000 0.304 49 G HA3 0.534 4.494 3.960 -0.000 0.000 0.304 49 G C -1.504 173.202 174.900 -0.323 0.000 1.303 49 G CA -0.001 44.359 45.100 -1.234 0.000 0.825 49 G HN 0.338 nan 8.290 nan 0.000 0.484 50 G N -1.203 107.630 108.800 0.055 0.000 2.660 50 G HA2 0.700 4.660 3.960 -0.000 0.000 0.294 50 G HA3 0.700 4.660 3.960 -0.000 0.000 0.294 50 G C -1.698 173.333 174.900 0.218 0.000 1.369 50 G CA -0.586 44.814 45.100 0.499 0.000 0.912 50 G HN 1.035 nan 8.290 nan 0.000 0.479 51 I N 0.200 120.886 120.570 0.193 0.000 2.582 51 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 51 I C -1.071 175.057 176.117 0.018 0.000 1.066 51 I CA -1.038 60.325 61.300 0.105 0.000 1.053 51 I CB 2.163 40.239 38.000 0.128 0.000 1.241 51 I HN 0.555 nan 8.210 nan 0.000 0.421 52 H N 8.949 128.006 119.070 -0.022 0.000 2.820 52 H HA 0.364 4.920 4.556 -0.000 0.000 0.278 52 H C -2.148 173.117 175.328 -0.106 0.000 1.142 52 H CA -2.119 53.882 56.048 -0.079 0.000 1.346 52 H CB 1.442 31.174 29.762 -0.049 0.000 1.438 52 H HN 0.392 nan 8.280 nan 0.000 0.473 53 P HA -0.038 nan 4.420 nan 0.000 0.226 53 P C 1.419 178.759 177.300 0.066 0.000 1.153 53 P CA 0.849 63.861 63.100 -0.146 0.000 0.777 53 P CB 0.322 31.572 31.700 -0.750 0.000 0.794 54 G N 0.883 109.883 108.800 0.334 0.000 2.556 54 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 54 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 54 G C 1.762 176.704 174.900 0.069 0.000 1.258 54 G CA 1.543 46.781 45.100 0.230 0.000 0.811 54 G HN 0.380 nan 8.290 nan 0.000 0.557 55 S N -1.181 114.450 115.700 -0.115 0.000 2.402 55 S HA 0.042 4.512 4.470 -0.000 0.000 0.229 55 S C 1.541 176.135 174.600 -0.010 0.000 1.021 55 S CA 1.547 59.664 58.200 -0.138 0.000 0.974 55 S CB -0.125 62.906 63.200 -0.283 0.000 0.800 55 S HN 0.827 nan 8.310 nan 0.000 0.484 56 S N -0.481 115.257 115.700 0.065 0.000 2.827 56 S HA -0.083 4.387 4.470 -0.000 0.000 0.269 56 S C 0.466 175.114 174.600 0.080 0.000 1.323 56 S CA 0.445 58.694 58.200 0.082 0.000 1.176 56 S CB -1.869 61.372 63.200 0.068 0.000 1.436 56 S HN 1.206 nan 8.310 nan 0.000 0.673 57 G N 1.138 109.982 108.800 0.073 0.000 2.448 57 G HA2 0.596 4.556 3.960 -0.000 0.000 0.285 57 G HA3 0.596 4.556 3.960 -0.000 0.000 0.285 57 G C -0.124 174.832 174.900 0.094 0.000 1.176 57 G CA 0.486 45.629 45.100 0.073 0.000 0.852 57 G HN 0.832 nan 8.290 nan 0.000 0.530 58 T N -2.282 112.318 114.554 0.077 0.000 2.906 58 T HA 0.795 5.145 4.350 -0.000 0.000 0.295 58 T C -0.510 174.197 174.700 0.011 0.000 1.075 58 T CA -0.487 61.616 62.100 0.005 0.000 1.005 58 T CB 2.163 70.994 68.868 -0.062 0.000 1.136 58 T HN 1.483 nan 8.240 nan 0.000 0.498 59 A N 1.092 123.878 122.820 -0.056 0.000 2.449 59 A HA 0.784 5.104 4.320 -0.000 0.000 0.302 59 A C -1.912 175.578 177.584 -0.157 0.000 1.048 59 A CA -0.871 51.218 52.037 0.087 0.000 0.708 59 A CB 1.139 20.311 19.000 0.286 0.000 1.274 59 A HN 0.798 nan 8.150 nan 0.000 0.410 60 Y N 0.949 121.273 120.300 0.041 0.000 2.536 60 Y HA 0.420 4.970 4.550 -0.000 0.000 0.347 60 Y C 0.475 176.244 175.900 -0.219 0.000 1.000 60 Y CA -0.747 57.226 58.100 -0.211 0.000 1.051 60 Y CB 1.765 40.184 38.460 -0.068 0.000 1.259 60 Y HN 0.758 nan 8.280 nan 0.000 0.468 61 N N 1.595 120.142 118.700 -0.256 0.000 2.513 61 N HA -0.038 4.702 4.740 -0.000 0.000 0.268 61 N C 0.740 176.380 175.510 0.216 0.000 1.180 61 N CA 0.324 53.461 53.050 0.145 0.000 0.948 61 N CB 1.456 40.070 38.487 0.211 0.000 1.083 61 N HN 0.768 nan 8.380 nan 0.000 0.455 62 Q N 2.577 122.488 119.800 0.184 0.000 2.234 62 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 62 Q C 1.482 177.492 176.000 0.016 0.000 0.980 62 Q CA 1.562 57.422 55.803 0.094 0.000 0.869 62 Q CB -0.026 28.757 28.738 0.075 0.000 0.912 62 Q HN 0.692 nan 8.270 nan 0.000 0.436 63 K N -1.353 119.039 120.400 -0.012 0.000 2.280 63 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 63 K C 0.405 176.731 176.600 -0.456 0.000 1.047 63 K CA 1.047 57.181 56.287 -0.254 0.000 0.942 63 K CB 0.072 32.370 32.500 -0.337 0.000 0.739 63 K HN 0.202 nan 8.250 nan 0.000 0.457 64 F N 0.345 120.272 119.950 -0.038 0.000 2.728 64 F HA 0.271 4.798 4.527 -0.000 0.000 0.314 64 F C 0.283 176.004 175.800 -0.132 0.000 1.094 64 F CA -0.506 57.459 58.000 -0.058 0.000 1.217 64 F CB 0.416 39.396 39.000 -0.033 0.000 1.056 64 F HN -0.272 nan 8.300 nan 0.000 0.577 65 K N 1.014 121.397 120.400 -0.028 0.000 2.419 65 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 65 K C 1.071 177.559 176.600 -0.186 0.000 1.056 65 K CA 1.150 57.291 56.287 -0.243 0.000 1.035 65 K CB -0.068 32.329 32.500 -0.172 0.000 0.921 65 K HN 0.461 nan 8.250 nan 0.000 0.472 66 G N 3.469 112.140 108.800 -0.216 0.000 2.238 66 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 66 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 66 G C 0.856 175.690 174.900 -0.110 0.000 0.996 66 G CA 0.318 45.328 45.100 -0.149 0.000 0.632 66 G HN 0.642 nan 8.290 nan 0.000 0.503 67 K N 0.446 120.794 120.400 -0.086 0.000 2.244 67 K HA 0.633 4.953 4.320 -0.000 0.000 0.200 67 K C 1.109 177.692 176.600 -0.028 0.000 1.052 67 K CA 0.969 57.234 56.287 -0.037 0.000 0.980 67 K CB 0.235 32.736 32.500 0.001 0.000 0.838 67 K HN 0.643 nan 8.250 nan 0.000 0.481 68 A N 1.007 123.818 122.820 -0.016 0.000 2.303 68 A HA 0.464 4.784 4.320 -0.000 0.000 0.320 68 A C -0.988 176.600 177.584 0.007 0.000 1.192 68 A CA -0.455 51.574 52.037 -0.014 0.000 0.821 68 A CB 1.549 20.573 19.000 0.041 0.000 1.188 68 A HN 0.093 nan 8.150 nan 0.000 0.492 69 T N 3.475 118.021 114.554 -0.013 0.000 2.770 69 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 69 T C -0.371 174.363 174.700 0.057 0.000 0.988 69 T CA -0.105 62.034 62.100 0.066 0.000 0.957 69 T CB 0.329 69.200 68.868 0.005 0.000 0.930 69 T HN 0.465 nan 8.240 nan 0.000 0.443 70 L N 4.751 126.076 121.223 0.169 0.000 2.257 70 L HA 0.555 4.895 4.340 -0.000 0.000 0.290 70 L C 0.881 177.838 176.870 0.146 0.000 1.044 70 L CA -0.636 54.253 54.840 0.082 0.000 0.810 70 L CB 0.686 42.746 42.059 0.001 0.000 1.193 70 L HN 0.699 nan 8.230 nan 0.000 0.425 71 T N 0.370 115.043 114.554 0.198 0.000 2.901 71 T HA 0.897 5.247 4.350 -0.000 0.000 0.293 71 T C -0.634 174.289 174.700 0.373 0.000 1.084 71 T CA -0.795 61.451 62.100 0.244 0.000 1.008 71 T CB 2.497 71.479 68.868 0.190 0.000 1.170 71 T HN 0.621 nan 8.240 nan 0.000 0.509 72 A N 0.907 123.934 122.820 0.344 0.000 2.475 72 A HA 0.716 5.036 4.320 -0.000 0.000 0.301 72 A C -1.497 176.318 177.584 0.385 0.000 1.059 72 A CA -0.763 51.514 52.037 0.400 0.000 0.710 72 A CB 1.859 21.065 19.000 0.343 0.000 1.288 72 A HN 0.922 nan 8.150 nan 0.000 0.408 73 D N 1.235 121.864 120.400 0.381 0.000 2.453 73 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 73 D C 0.753 177.171 176.300 0.197 0.000 1.088 73 D CA -0.337 53.830 54.000 0.279 0.000 0.854 73 D CB 1.033 42.021 40.800 0.314 0.000 1.076 73 D HN 0.429 nan 8.370 nan 0.000 0.533 74 K N 0.960 121.501 120.400 0.234 0.000 2.074 74 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 74 K C 1.598 178.237 176.600 0.066 0.000 1.048 74 K CA 1.187 57.605 56.287 0.219 0.000 0.926 74 K CB 0.056 32.666 32.500 0.183 0.000 0.713 74 K HN 0.264 nan 8.250 nan 0.000 0.444 75 S N 0.275 116.002 115.700 0.045 0.000 2.507 75 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 75 S C 1.477 176.052 174.600 -0.042 0.000 0.988 75 S CA 1.296 59.501 58.200 0.007 0.000 0.944 75 S CB 0.018 63.231 63.200 0.023 0.000 0.762 75 S HN 0.415 nan 8.310 nan 0.000 0.526 76 S N -0.204 115.444 115.700 -0.086 0.000 2.780 76 S HA 0.127 4.597 4.470 -0.000 0.000 0.248 76 S C 0.593 174.993 174.600 -0.333 0.000 1.036 76 S CA 0.437 58.550 58.200 -0.144 0.000 1.061 76 S CB -0.265 62.892 63.200 -0.072 0.000 1.037 76 S HN 0.503 nan 8.310 nan 0.000 0.584 77 T N -0.201 114.036 114.554 -0.528 0.000 3.708 77 T HA -0.186 4.164 4.350 -0.000 0.000 0.375 77 T C -0.105 173.878 174.700 -1.195 0.000 0.763 77 T CA 1.193 62.535 62.100 -1.264 0.000 1.915 77 T CB -2.908 65.418 68.868 -0.903 0.000 1.783 77 T HN 0.544 nan 8.240 nan 0.000 0.734 78 T N 1.319 115.395 114.554 -0.797 0.000 2.812 78 T HA 0.738 5.088 4.350 -0.000 0.000 0.282 78 T C 0.241 174.716 174.700 -0.376 0.000 0.990 78 T CA -0.149 61.612 62.100 -0.565 0.000 0.960 78 T CB 1.770 70.272 68.868 -0.610 0.000 0.948 78 T HN 0.925 nan 8.240 nan 0.000 0.438 79 A N 3.342 126.087 122.820 -0.125 0.000 2.309 79 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 79 A C -0.870 176.770 177.584 0.093 0.000 1.165 79 A CA -0.535 51.605 52.037 0.172 0.000 0.821 79 A CB 0.041 19.259 19.000 0.362 0.000 1.102 79 A HN 0.675 nan 8.150 nan 0.000 0.500 80 F N 0.801 120.945 119.950 0.323 0.000 2.522 80 F HA 0.662 5.189 4.527 -0.000 0.000 0.324 80 F C 0.109 175.842 175.800 -0.113 0.000 1.077 80 F CA -1.040 57.057 58.000 0.162 0.000 0.944 80 F CB 2.018 41.054 39.000 0.060 0.000 1.175 80 F HN 0.509 nan 8.300 nan 0.000 0.468 81 M N 2.698 122.125 119.600 -0.289 0.000 2.085 81 M HA 0.359 4.839 4.480 -0.000 0.000 0.309 81 M C -1.241 174.826 176.300 -0.388 0.000 0.947 81 M CA -0.236 54.649 55.300 -0.691 0.000 0.918 81 M CB 1.175 32.754 32.600 -1.701 0.000 1.504 81 M HN 0.654 nan 8.290 nan 0.000 0.420 82 E N 3.874 123.932 120.200 -0.236 0.000 2.200 82 E HA 0.344 4.694 4.350 -0.000 0.000 0.283 82 E C -1.496 174.997 176.600 -0.179 0.000 1.015 82 E CA -0.569 55.727 56.400 -0.173 0.000 0.819 82 E CB 1.602 31.236 29.700 -0.111 0.000 1.081 82 E HN 0.552 nan 8.360 nan 0.000 0.397 83 L N 3.199 124.317 121.223 -0.176 0.000 2.298 83 L HA 0.228 4.568 4.340 -0.000 0.000 0.284 83 L C 0.053 176.873 176.870 -0.084 0.000 1.013 83 L CA -0.399 54.358 54.840 -0.139 0.000 0.824 83 L CB 1.210 43.150 42.059 -0.199 0.000 1.221 83 L HN 0.415 nan 8.230 nan 0.000 0.418 84 S N 0.618 116.283 115.700 -0.058 0.000 2.681 84 S HA 0.702 5.172 4.470 -0.000 0.000 0.299 84 S C 0.132 174.715 174.600 -0.028 0.000 1.113 84 S CA -0.660 57.514 58.200 -0.043 0.000 1.013 84 S CB 1.420 64.593 63.200 -0.045 0.000 1.076 84 S HN 0.514 nan 8.310 nan 0.000 0.534 85 S N 0.171 115.857 115.700 -0.023 0.000 3.572 85 S HA -0.118 4.352 4.470 -0.000 0.000 0.394 85 S C -0.115 174.483 174.600 -0.005 0.000 0.923 85 S CA 0.083 58.274 58.200 -0.016 0.000 1.291 85 S CB -1.939 61.249 63.200 -0.020 0.000 0.914 85 S HN 0.629 nan 8.310 nan 0.000 0.545 86 L N 1.533 122.757 121.223 0.001 0.000 2.417 86 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 86 L C 1.020 177.905 176.870 0.023 0.000 1.158 86 L CA 0.128 54.979 54.840 0.019 0.000 0.819 86 L CB 1.072 43.145 42.059 0.024 0.000 1.112 86 L HN 0.579 nan 8.230 nan 0.000 0.458 87 T N -2.473 112.104 114.554 0.039 0.000 2.865 87 T HA 0.208 4.558 4.350 -0.000 0.000 0.294 87 T C 0.965 175.698 174.700 0.056 0.000 1.119 87 T CA -0.083 62.039 62.100 0.036 0.000 1.007 87 T CB 1.553 70.437 68.868 0.026 0.000 1.225 87 T HN 0.603 nan 8.240 nan 0.000 0.515 88 S N 0.028 115.755 115.700 0.045 0.000 2.441 88 S HA -0.173 4.297 4.470 -0.000 0.000 0.242 88 S C 1.325 175.972 174.600 0.079 0.000 1.018 88 S CA 1.637 59.871 58.200 0.055 0.000 0.988 88 S CB -0.804 62.414 63.200 0.030 0.000 0.778 88 S HN 0.768 nan 8.310 nan 0.000 0.498 89 E N 0.353 120.603 120.200 0.085 0.000 2.435 89 E HA -0.010 4.339 4.350 -0.000 0.000 0.195 89 E C 0.521 177.213 176.600 0.152 0.000 1.029 89 E CA 0.467 56.933 56.400 0.110 0.000 0.865 89 E CB -0.026 29.728 29.700 0.091 0.000 0.833 89 E HN 0.637 nan 8.360 nan 0.000 0.510 90 D N 0.278 120.775 120.400 0.162 0.000 2.339 90 D HA 0.028 4.668 4.640 -0.000 0.000 0.217 90 D C -0.002 176.459 176.300 0.268 0.000 1.050 90 D CA 0.231 54.377 54.000 0.243 0.000 0.856 90 D CB 0.362 41.274 40.800 0.187 0.000 0.922 90 D HN -0.161 nan 8.370 nan 0.000 0.518 91 S N 0.712 116.520 115.700 0.180 0.000 2.465 91 S HA 0.501 4.971 4.470 -0.000 0.000 0.280 91 S C 0.249 174.905 174.600 0.093 0.000 1.232 91 S CA -0.239 58.053 58.200 0.153 0.000 1.066 91 S CB 0.749 64.023 63.200 0.124 0.000 0.929 91 S HN 0.351 nan 8.310 nan 0.000 0.494 92 A N 3.422 126.268 122.820 0.043 0.000 2.410 92 A HA 0.600 4.920 4.320 -0.000 0.000 0.300 92 A C -1.538 175.886 177.584 -0.267 0.000 1.077 92 A CA -0.693 51.249 52.037 -0.158 0.000 0.610 92 A CB 0.591 19.389 19.000 -0.335 0.000 1.371 92 A HN 0.487 nan 8.150 nan 0.000 0.510 93 V N 1.138 120.823 119.914 -0.381 0.000 2.370 93 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 93 V C -1.291 174.397 176.094 -0.677 0.000 1.029 93 V CA -0.085 61.959 62.300 -0.425 0.000 0.870 93 V CB 0.419 32.011 31.823 -0.386 0.000 0.984 93 V HN 0.616 nan 8.190 nan 0.000 0.451 94 Y N 4.433 124.621 120.300 -0.185 0.000 2.328 94 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 94 Y C -0.352 175.525 175.900 -0.039 0.000 1.008 94 Y CA -0.594 57.491 58.100 -0.024 0.000 1.129 94 Y CB 1.237 39.778 38.460 0.135 0.000 1.185 94 Y HN 0.513 nan 8.280 nan 0.000 0.476 95 Y N 1.827 122.384 120.300 0.429 0.000 2.377 95 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 95 Y C 0.184 176.173 175.900 0.149 0.000 1.011 95 Y CA -1.892 56.414 58.100 0.343 0.000 1.093 95 Y CB 1.156 39.903 38.460 0.478 0.000 1.201 95 Y HN 0.716 nan 8.280 nan 0.000 0.455 96 c N 0.536 119.086 118.600 -0.083 0.000 2.370 96 c HA 0.900 5.470 4.570 -0.000 0.000 0.354 96 c C 0.290 174.181 174.090 -0.332 0.000 1.218 96 c CA -0.518 55.440 56.329 -0.619 0.000 2.154 96 c CB 0.804 42.667 42.510 -1.078 0.000 2.391 96 c HN 0.899 nan 8.230 nan 0.000 0.540 97 T N 0.312 114.573 114.554 -0.488 0.000 2.883 97 T HA 0.487 4.837 4.350 -0.000 0.000 0.301 97 T C 0.255 174.634 174.700 -0.535 0.000 1.158 97 T CA -0.528 61.156 62.100 -0.693 0.000 1.007 97 T CB 1.522 69.521 68.868 -1.448 0.000 1.186 97 T HN 0.869 nan 8.240 nan 0.000 0.499 98 R N 0.831 121.007 120.500 -0.540 0.000 2.397 98 R HA 0.321 4.661 4.340 -0.000 0.000 0.241 98 R C 0.928 176.938 176.300 -0.483 0.000 0.914 98 R CA 0.212 56.030 56.100 -0.470 0.000 1.071 98 R CB -0.038 29.983 30.300 -0.465 0.000 1.116 98 R HN 0.831 nan 8.270 nan 0.000 0.524 99 K N -1.135 118.930 120.400 -0.557 0.000 2.925 99 K HA -0.175 4.145 4.320 -0.000 0.000 0.386 99 K C 0.407 176.775 176.600 -0.387 0.000 0.550 99 K CA 1.696 57.731 56.287 -0.420 0.000 1.700 99 K CB -1.234 31.116 32.500 -0.250 0.000 0.970 99 K HN 0.286 nan 8.250 nan 0.000 0.445 100 D N 0.165 120.264 120.400 -0.502 0.000 2.652 100 D HA 0.002 4.642 4.640 -0.000 0.000 0.261 100 D C 0.654 176.628 176.300 -0.544 0.000 1.024 100 D CA 0.955 54.629 54.000 -0.544 0.000 0.958 100 D CB -0.490 39.867 40.800 -0.739 0.000 1.113 100 D HN 0.178 nan 8.370 nan 0.000 0.471 101 Y N -0.758 119.386 120.300 -0.260 0.000 2.316 101 Y HA 0.448 4.998 4.550 -0.000 0.000 0.324 101 Y C -0.286 175.462 175.900 -0.254 0.000 1.267 101 Y CA -1.095 56.907 58.100 -0.164 0.000 1.311 101 Y CB 0.579 38.924 38.460 -0.192 0.000 1.267 101 Y HN -0.048 nan 8.280 nan 0.000 0.516 102 W N 0.168 121.491 121.300 0.039 0.000 2.839 102 W HA 0.609 5.269 4.660 -0.000 0.000 0.334 102 W C 0.342 176.851 176.519 -0.016 0.000 1.064 102 W CA -1.069 56.246 57.345 -0.050 0.000 1.236 102 W CB 1.606 30.973 29.460 -0.156 0.000 1.405 102 W HN 0.752 nan 8.180 nan 0.000 0.478 103 G N 1.804 110.729 108.800 0.208 0.000 2.631 103 G HA2 0.125 4.085 3.960 -0.000 0.000 0.271 103 G HA3 0.125 4.085 3.960 -0.000 0.000 0.271 103 G C 0.735 175.803 174.900 0.280 0.000 1.302 103 G CA -0.224 44.985 45.100 0.182 0.000 1.002 103 G HN 0.535 nan 8.290 nan 0.000 0.519 104 Q N -0.483 119.460 119.800 0.240 0.000 2.392 104 Q HA 0.266 4.606 4.340 -0.000 0.000 0.203 104 Q C 0.809 177.029 176.000 0.367 0.000 0.917 104 Q CA 0.830 56.787 55.803 0.256 0.000 0.939 104 Q CB -0.096 28.730 28.738 0.146 0.000 1.063 104 Q HN 1.861 nan 8.270 nan 0.000 0.516 105 G N 1.019 110.044 108.800 0.375 0.000 2.895 105 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 105 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 105 G C -0.790 174.162 174.900 0.087 0.000 1.108 105 G CA -0.252 44.929 45.100 0.134 0.000 0.761 105 G HN 0.200 nan 8.290 nan 0.000 0.611 106 T N 2.843 117.460 114.554 0.106 0.000 2.749 106 T HA 0.497 4.847 4.350 -0.000 0.000 0.287 106 T C 0.530 175.288 174.700 0.097 0.000 0.970 106 T CA -0.518 61.654 62.100 0.121 0.000 0.980 106 T CB 1.710 70.690 68.868 0.186 0.000 0.924 106 T HN 0.867 nan 8.240 nan 0.000 0.456 107 L N 5.240 126.499 121.223 0.060 0.000 2.477 107 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 107 L C -0.589 176.356 176.870 0.124 0.000 1.157 107 L CA 0.309 55.185 54.840 0.061 0.000 0.889 107 L CB 0.129 42.210 42.059 0.037 0.000 1.158 107 L HN 0.453 nan 8.230 nan 0.000 0.473 108 V N 4.727 124.749 119.914 0.180 0.000 2.409 108 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 108 V C 0.141 176.341 176.094 0.176 0.000 1.020 108 V CA -0.518 61.905 62.300 0.204 0.000 0.848 108 V CB 1.619 33.623 31.823 0.301 0.000 0.990 108 V HN 0.794 nan 8.190 nan 0.000 0.430 109 T N 4.843 119.492 114.554 0.159 0.000 2.821 109 T HA 0.403 4.753 4.350 -0.000 0.000 0.307 109 T C -0.217 174.587 174.700 0.173 0.000 1.034 109 T CA -0.229 61.979 62.100 0.179 0.000 0.953 109 T CB 1.109 70.104 68.868 0.211 0.000 0.968 109 T HN 0.336 nan 8.240 nan 0.000 0.462 110 V N 4.191 124.193 119.914 0.147 0.000 2.406 110 V HA 0.713 4.833 4.120 -0.000 0.000 0.272 110 V C 0.320 176.468 176.094 0.090 0.000 1.043 110 V CA -0.266 62.100 62.300 0.109 0.000 0.915 110 V CB 0.899 32.773 31.823 0.086 0.000 0.988 110 V HN 0.930 nan 8.190 nan 0.000 0.466 111 S N 3.852 119.594 115.700 0.070 0.000 2.567 111 S HA 0.693 5.163 4.470 -0.000 0.000 0.270 111 S C 0.268 174.825 174.600 -0.071 0.000 1.152 111 S CA 0.145 58.337 58.200 -0.014 0.000 0.835 111 S CB 1.909 65.095 63.200 -0.023 0.000 1.115 111 S HN 0.925 nan 8.310 nan 0.000 0.459 112 A N 1.807 124.541 122.820 -0.144 0.000 2.115 112 A HA 0.744 5.064 4.320 -0.000 0.000 0.211 112 A C 1.331 178.788 177.584 -0.211 0.000 1.169 112 A CA 0.660 52.619 52.037 -0.129 0.000 0.787 112 A CB -1.036 17.903 19.000 -0.102 0.000 0.858 112 A HN 1.846 nan 8.150 nan 0.000 0.474 113 A N 0.851 123.417 122.820 -0.423 0.000 2.616 113 A HA 0.209 4.529 4.320 -0.000 0.000 0.234 113 A C 0.479 177.845 177.584 -0.363 0.000 1.024 113 A CA 0.570 52.226 52.037 -0.636 0.000 0.758 113 A CB -0.001 18.045 19.000 -1.589 0.000 0.939 113 A HN 0.416 nan 8.150 nan 0.000 0.510 114 K N 0.895 121.192 120.400 -0.172 0.000 2.123 114 K HA 0.375 4.695 4.320 -0.000 0.000 0.248 114 K C -0.021 176.682 176.600 0.173 0.000 0.969 114 K CA -0.410 55.890 56.287 0.023 0.000 0.882 114 K CB 1.331 33.838 32.500 0.013 0.000 1.080 114 K HN 0.751 nan 8.250 nan 0.000 0.441 115 T N 1.428 116.123 114.554 0.235 0.000 2.902 115 T HA 0.055 4.405 4.350 -0.000 0.000 0.301 115 T C 0.327 175.167 174.700 0.233 0.000 1.012 115 T CA 0.300 62.586 62.100 0.310 0.000 1.151 115 T CB 0.352 69.362 68.868 0.236 0.000 0.946 115 T HN 0.569 nan 8.240 nan 0.000 0.542 116 T N 0.961 115.673 114.554 0.264 0.000 2.991 116 T HA 0.614 4.964 4.350 -0.000 0.000 0.303 116 T C -0.193 174.558 174.700 0.085 0.000 1.015 116 T CA -0.728 61.462 62.100 0.150 0.000 1.007 116 T CB 0.985 69.917 68.868 0.108 0.000 1.034 116 T HN 0.794 nan 8.240 nan 0.000 0.446 117 A N 6.236 129.088 122.820 0.053 0.000 2.466 117 A HA 0.634 4.954 4.320 -0.000 0.000 0.238 117 A C -2.094 175.453 177.584 -0.061 0.000 1.074 117 A CA -0.905 51.114 52.037 -0.030 0.000 0.774 117 A CB -0.333 18.682 19.000 0.026 0.000 1.015 117 A HN 0.766 nan 8.150 nan 0.000 0.498 118 P HA 0.336 nan 4.420 nan 0.000 0.278 118 P C -0.677 176.576 177.300 -0.078 0.000 1.266 118 P CA -0.382 62.695 63.100 -0.038 0.000 0.807 118 P CB 1.175 32.807 31.700 -0.114 0.000 1.094 119 S N -0.361 115.275 115.700 -0.106 0.000 2.472 119 S HA 0.479 4.949 4.470 -0.000 0.000 0.303 119 S C -0.403 173.906 174.600 -0.485 0.000 1.099 119 S CA -0.615 57.419 58.200 -0.278 0.000 1.077 119 S CB 1.140 64.196 63.200 -0.241 0.000 1.031 119 S HN 0.203 nan 8.310 nan 0.000 0.487 120 V N 3.863 123.413 119.914 -0.608 0.000 2.407 120 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 120 V C -1.603 174.141 176.094 -0.584 0.000 1.018 120 V CA -0.672 61.342 62.300 -0.477 0.000 0.842 120 V CB 0.700 32.373 31.823 -0.251 0.000 0.996 120 V HN 0.813 nan 8.190 nan 0.000 0.426 121 Y N 6.073 126.381 120.300 0.013 0.000 2.335 121 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 121 Y C -2.195 173.723 175.900 0.031 0.000 0.977 121 Y CA -3.545 54.569 58.100 0.024 0.000 1.114 121 Y CB 1.485 39.963 38.460 0.030 0.000 1.182 121 Y HN 0.425 nan 8.280 nan 0.000 0.463 122 P HA 0.088 nan 4.420 nan 0.000 0.271 122 P C -0.814 176.577 177.300 0.151 0.000 1.220 122 P CA -0.104 63.083 63.100 0.144 0.000 0.768 122 P CB 0.978 32.761 31.700 0.137 0.000 0.848 123 L N 4.901 126.209 121.223 0.141 0.000 2.356 123 L HA 0.240 4.580 4.340 -0.000 0.000 0.264 123 L C -0.017 176.873 176.870 0.033 0.000 1.029 123 L CA -0.456 54.443 54.840 0.098 0.000 0.897 123 L CB 1.159 43.281 42.059 0.104 0.000 1.256 123 L HN 0.112 nan 8.230 nan 0.000 0.444 124 V N 4.541 124.472 119.914 0.029 0.000 2.686 124 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 124 V C -1.700 174.386 176.094 -0.014 0.000 1.057 124 V CA -1.451 60.841 62.300 -0.013 0.000 1.012 124 V CB 0.970 32.867 31.823 0.124 0.000 1.006 124 V HN 0.555 nan 8.190 nan 0.000 0.477 125 P HA 0.091 nan 4.420 nan 0.000 0.269 125 P C -0.209 177.125 177.300 0.056 0.000 1.215 125 P CA -0.002 63.098 63.100 0.001 0.000 0.780 125 P CB 0.427 32.132 31.700 0.009 0.000 0.898 126 V N 0.700 120.637 119.914 0.038 0.000 2.843 126 V HA -0.054 4.066 4.120 -0.000 0.000 0.305 126 V C 0.439 176.567 176.094 0.057 0.000 1.120 126 V CA -0.715 61.609 62.300 0.039 0.000 1.254 126 V CB -1.354 30.485 31.823 0.025 0.000 0.901 126 V HN 0.666 nan 8.190 nan 0.000 0.503 127 C N 4.684 124.015 119.300 0.052 0.000 2.741 127 C HA 0.625 5.085 4.460 -0.000 0.000 0.403 127 C C 1.979 176.995 174.990 0.045 0.000 1.282 127 C CA 0.394 59.444 59.018 0.054 0.000 2.053 127 C CB -0.682 27.084 27.740 0.043 0.000 2.731 127 C HN 2.004 nan 8.230 nan 0.000 0.680 128 G N -0.021 108.806 108.800 0.045 0.000 2.784 128 G HA2 0.289 4.249 3.960 -0.000 0.000 0.204 128 G HA3 0.289 4.249 3.960 -0.000 0.000 0.204 128 G C 0.692 175.621 174.900 0.050 0.000 1.300 128 G CA 0.428 45.550 45.100 0.038 0.000 0.863 128 G HN 2.717 nan 8.290 nan 0.000 0.541 129 G N 1.001 109.840 108.800 0.066 0.000 2.684 129 G HA2 0.226 4.186 3.960 -0.000 0.000 0.229 129 G HA3 0.226 4.186 3.960 -0.000 0.000 0.229 129 G C 0.277 175.220 174.900 0.072 0.000 0.927 129 G CA 0.859 46.015 45.100 0.094 0.000 1.147 129 G HN 1.734 nan 8.290 nan 0.000 0.402 130 T N 1.414 116.005 114.554 0.061 0.000 2.785 130 T HA 0.297 4.647 4.350 -0.000 0.000 0.341 130 T C 1.539 176.269 174.700 0.050 0.000 1.093 130 T CA 0.906 63.033 62.100 0.045 0.000 1.103 130 T CB 1.084 69.972 68.868 0.033 0.000 1.011 130 T HN 1.137 nan 8.240 nan 0.000 0.549 131 T N 0.184 114.759 114.554 0.036 0.000 3.228 131 T HA 0.405 4.755 4.350 -0.000 0.000 0.278 131 T C 1.035 175.752 174.700 0.028 0.000 1.014 131 T CA -0.010 62.110 62.100 0.033 0.000 0.904 131 T CB -0.774 68.109 68.868 0.025 0.000 1.110 131 T HN 0.704 nan 8.240 nan 0.000 0.541 132 G N 0.823 109.640 108.800 0.027 0.000 2.468 132 G HA2 0.277 4.237 3.960 -0.000 0.000 0.264 132 G HA3 0.277 4.237 3.960 -0.000 0.000 0.264 132 G C 1.150 176.064 174.900 0.023 0.000 1.460 132 G CA 0.272 45.385 45.100 0.021 0.000 1.060 132 G HN 0.414 nan 8.290 nan 0.000 0.543 133 S N -1.026 114.685 115.700 0.018 0.000 2.439 133 S HA 0.149 4.619 4.470 -0.000 0.000 0.224 133 S C 1.254 175.867 174.600 0.022 0.000 1.029 133 S CA 0.671 58.882 58.200 0.018 0.000 0.946 133 S CB -0.155 63.052 63.200 0.012 0.000 0.797 133 S HN 0.934 nan 8.310 nan 0.000 0.504 134 S N 0.354 116.065 115.700 0.018 0.000 2.677 134 S HA 0.800 5.270 4.470 -0.000 0.000 0.304 134 S C -0.924 173.685 174.600 0.014 0.000 1.108 134 S CA -0.802 57.407 58.200 0.013 0.000 0.944 134 S CB 1.906 65.105 63.200 -0.003 0.000 1.127 134 S HN 0.043 nan 8.310 nan 0.000 0.511 135 V N 1.447 121.361 119.914 0.001 0.000 2.638 135 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 135 V C -0.426 175.605 176.094 -0.105 0.000 1.052 135 V CA -0.588 61.697 62.300 -0.025 0.000 0.885 135 V CB 2.074 33.915 31.823 0.031 0.000 0.999 135 V HN 1.076 nan 8.190 nan 0.000 0.424 136 T N 5.908 120.391 114.554 -0.119 0.000 2.799 136 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 136 T C -0.513 174.048 174.700 -0.233 0.000 0.973 136 T CA -0.319 61.686 62.100 -0.159 0.000 1.035 136 T CB 1.268 70.084 68.868 -0.087 0.000 0.932 136 T HN 0.214 nan 8.240 nan 0.000 0.469 137 L N 2.023 123.052 121.223 -0.323 0.000 2.313 137 L HA 0.919 5.259 4.340 -0.000 0.000 0.268 137 L C 0.636 177.402 176.870 -0.173 0.000 1.010 137 L CA -0.107 54.521 54.840 -0.353 0.000 0.814 137 L CB 1.917 43.652 42.059 -0.540 0.000 1.304 137 L HN 0.903 nan 8.230 nan 0.000 0.441 138 G N -0.985 107.854 108.800 0.066 0.000 2.687 138 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 138 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 138 G C -2.166 173.000 174.900 0.443 0.000 1.420 138 G CA -0.437 44.829 45.100 0.277 0.000 0.796 138 G HN 0.711 nan 8.290 nan 0.000 0.485 139 c N -0.184 118.643 118.600 0.379 0.000 3.006 139 c HA 0.731 5.300 4.570 -0.000 0.000 0.359 139 c C -1.695 172.481 174.090 0.142 0.000 1.103 139 c CA -0.655 55.782 56.329 0.181 0.000 1.286 139 c CB 0.573 43.049 42.510 -0.057 0.000 1.694 139 c HN 1.010 nan 8.230 nan 0.000 0.511 140 L N 6.205 127.495 121.223 0.112 0.000 2.381 140 L HA 0.860 5.200 4.340 -0.000 0.000 0.274 140 L C -1.142 175.770 176.870 0.070 0.000 0.988 140 L CA -0.113 54.806 54.840 0.132 0.000 0.824 140 L CB 1.889 44.058 42.059 0.184 0.000 1.263 140 L HN 0.505 nan 8.230 nan 0.000 0.410 141 V N 5.357 125.318 119.914 0.078 0.000 2.350 141 V HA 0.512 4.632 4.120 -0.000 0.000 0.285 141 V C -0.180 176.004 176.094 0.150 0.000 1.014 141 V CA -0.621 61.703 62.300 0.039 0.000 0.831 141 V CB 1.273 33.106 31.823 0.016 0.000 1.000 141 V HN 0.720 nan 8.190 nan 0.000 0.433 142 K N 2.764 123.226 120.400 0.103 0.000 2.324 142 K HA 0.646 4.966 4.320 -0.000 0.000 0.253 142 K C 0.555 177.228 176.600 0.122 0.000 0.932 142 K CA -0.010 56.361 56.287 0.139 0.000 0.799 142 K CB 1.809 34.415 32.500 0.176 0.000 1.154 142 K HN 0.969 nan 8.250 nan 0.000 0.425 143 G N 3.418 112.260 108.800 0.071 0.000 2.353 143 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.294 143 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.294 143 G C -0.839 174.094 174.900 0.056 0.000 1.077 143 G CA 0.799 45.913 45.100 0.024 0.000 1.098 143 G HN 0.591 nan 8.290 nan 0.000 0.511 144 Y N -1.860 118.465 120.300 0.042 0.000 2.630 144 Y HA 0.903 5.453 4.550 -0.000 0.000 0.337 144 Y C -0.503 175.545 175.900 0.246 0.000 1.051 144 Y CA -3.242 54.840 58.100 -0.030 0.000 1.121 144 Y CB 1.552 39.799 38.460 -0.354 0.000 1.299 144 Y HN 0.537 nan 8.280 nan 0.000 0.498 145 F N 2.131 122.214 119.950 0.221 0.000 2.660 145 F HA 0.531 5.058 4.527 -0.000 0.000 0.320 145 F C -3.094 172.964 175.800 0.430 0.000 1.099 145 F CA -1.759 56.434 58.000 0.321 0.000 1.061 145 F CB 2.051 41.130 39.000 0.131 0.000 1.300 145 F HN 0.437 nan 8.300 nan 0.000 0.479 146 P HA 0.226 nan 4.420 nan 0.000 0.287 146 P C 0.282 177.570 177.300 -0.020 0.000 1.296 146 P CA -0.015 62.718 63.100 -0.611 0.000 0.811 146 P CB 1.132 32.452 31.700 -0.634 0.000 1.211 147 E N -0.005 120.011 120.200 -0.307 0.000 2.086 147 E HA -0.129 4.221 4.350 -0.000 0.000 0.205 147 E C -1.015 175.550 176.600 -0.058 0.000 1.027 147 E CA 1.667 57.788 56.400 -0.464 0.000 0.830 147 E CB -1.855 27.441 29.700 -0.673 0.000 0.751 147 E HN 0.483 nan 8.360 nan 0.000 0.456 148 P HA 0.027 nan 4.420 nan 0.000 0.265 148 P C -0.614 176.633 177.300 -0.088 0.000 1.222 148 P CA 0.422 63.471 63.100 -0.085 0.000 0.767 148 P CB 1.043 32.673 31.700 -0.117 0.000 0.801 149 V N 3.714 123.546 119.914 -0.137 0.000 2.769 149 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 149 V C 0.193 176.194 176.094 -0.155 0.000 1.061 149 V CA -0.372 61.788 62.300 -0.233 0.000 0.931 149 V CB 2.470 33.972 31.823 -0.535 0.000 1.010 149 V HN 0.693 nan 8.190 nan 0.000 0.433 150 T N 5.457 119.925 114.554 -0.144 0.000 2.848 150 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 150 T C -1.560 173.063 174.700 -0.127 0.000 0.995 150 T CA -0.527 61.506 62.100 -0.112 0.000 0.970 150 T CB 1.228 70.042 68.868 -0.089 0.000 0.976 150 T HN 0.491 nan 8.240 nan 0.000 0.441 151 L N 5.792 126.944 121.223 -0.119 0.000 2.356 151 L HA 0.723 5.063 4.340 -0.000 0.000 0.277 151 L C -0.252 176.521 176.870 -0.161 0.000 0.996 151 L CA -0.214 54.527 54.840 -0.165 0.000 0.822 151 L CB 1.483 43.454 42.059 -0.147 0.000 1.256 151 L HN 1.113 nan 8.230 nan 0.000 0.413 152 T N 0.273 114.696 114.554 -0.217 0.000 2.916 152 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 152 T C -1.128 173.391 174.700 -0.301 0.000 1.064 152 T CA -0.616 61.395 62.100 -0.148 0.000 1.011 152 T CB 1.504 70.337 68.868 -0.059 0.000 1.152 152 T HN 0.525 nan 8.240 nan 0.000 0.510 153 W N 1.519 122.806 121.300 -0.020 0.000 2.296 153 W HA 0.548 5.208 4.660 -0.000 0.000 0.316 153 W C 0.225 176.740 176.519 -0.008 0.000 1.022 153 W CA -0.268 57.069 57.345 -0.014 0.000 1.324 153 W CB 0.496 29.944 29.460 -0.020 0.000 1.227 153 W HN 0.823 nan 8.180 nan 0.000 0.409 154 N N 1.963 120.772 118.700 0.183 0.000 2.815 154 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 154 N C 0.281 175.832 175.510 0.068 0.000 1.110 154 N CA 1.468 54.593 53.050 0.125 0.000 0.699 154 N CB -1.636 36.939 38.487 0.147 0.000 1.040 154 N HN 0.441 nan 8.380 nan 0.000 0.555 155 S N -2.403 113.313 115.700 0.028 0.000 3.561 155 S HA -0.162 4.308 4.470 -0.000 0.000 0.318 155 S C 1.350 175.960 174.600 0.017 0.000 1.181 155 S CA 1.954 60.158 58.200 0.006 0.000 0.916 155 S CB -1.401 61.803 63.200 0.008 0.000 0.966 155 S HN 1.658 nan 8.310 nan 0.000 0.550 156 G N -1.000 107.822 108.800 0.037 0.000 2.254 156 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.225 156 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.225 156 G C 0.867 175.794 174.900 0.045 0.000 1.003 156 G CA 0.619 45.740 45.100 0.035 0.000 0.622 156 G HN 0.948 nan 8.290 nan 0.000 0.507 157 S N -0.435 115.295 115.700 0.051 0.000 2.419 157 S HA 0.129 4.599 4.470 -0.000 0.000 0.233 157 S C 0.792 175.423 174.600 0.051 0.000 1.016 157 S CA 1.214 59.442 58.200 0.046 0.000 0.974 157 S CB 0.067 63.295 63.200 0.047 0.000 0.786 157 S HN 0.628 nan 8.310 nan 0.000 0.492 158 L N 1.741 123.014 121.223 0.083 0.000 2.265 158 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 158 L C 0.683 177.593 176.870 0.067 0.000 1.033 158 L CA -0.059 54.822 54.840 0.070 0.000 0.814 158 L CB 1.306 43.427 42.059 0.103 0.000 1.203 158 L HN 0.043 nan 8.230 nan 0.000 0.423 159 S N 1.423 117.130 115.700 0.012 0.000 2.648 159 S HA 0.183 4.653 4.470 -0.000 0.000 0.270 159 S C 0.429 174.998 174.600 -0.053 0.000 1.082 159 S CA 0.389 58.588 58.200 -0.001 0.000 1.116 159 S CB -0.025 63.175 63.200 -0.001 0.000 1.040 159 S HN 0.662 nan 8.310 nan 0.000 0.572 160 S N -0.106 115.555 115.700 -0.066 0.000 2.525 160 S HA 0.628 5.098 4.470 -0.000 0.000 0.290 160 S C 1.098 175.622 174.600 -0.126 0.000 1.152 160 S CA 0.468 58.610 58.200 -0.095 0.000 1.072 160 S CB 0.821 63.981 63.200 -0.067 0.000 1.027 160 S HN 1.737 nan 8.310 nan 0.000 0.500 161 G N 1.605 110.308 108.800 -0.161 0.000 2.195 161 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 161 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 161 G C 0.044 174.798 174.900 -0.243 0.000 0.984 161 G CA 0.018 45.017 45.100 -0.169 0.000 0.633 161 G HN 1.239 nan 8.290 nan 0.000 0.525 162 V N 0.998 120.745 119.914 -0.277 0.000 2.649 162 V HA 0.602 4.722 4.120 -0.000 0.000 0.292 162 V C 0.331 176.166 176.094 -0.432 0.000 1.055 162 V CA -0.121 62.028 62.300 -0.253 0.000 1.023 162 V CB 1.284 33.049 31.823 -0.097 0.000 0.992 162 V HN 0.416 nan 8.190 nan 0.000 0.480 163 H N 0.866 119.857 119.070 -0.130 0.000 2.667 163 H HA 0.605 5.161 4.556 -0.000 0.000 0.353 163 H C -0.495 174.639 175.328 -0.324 0.000 1.072 163 H CA -0.360 55.505 56.048 -0.305 0.000 1.214 163 H CB 1.888 31.379 29.762 -0.451 0.000 1.600 163 H HN 0.650 nan 8.280 nan 0.000 0.527 164 T N 3.954 118.350 114.554 -0.263 0.000 2.840 164 T HA 0.352 4.702 4.350 -0.000 0.000 0.287 164 T C -0.844 173.761 174.700 -0.159 0.000 0.991 164 T CA -0.675 61.371 62.100 -0.089 0.000 0.964 164 T CB 0.263 69.144 68.868 0.021 0.000 0.954 164 T HN 0.218 nan 8.240 nan 0.000 0.438 165 F N 3.547 123.563 119.950 0.110 0.000 2.399 165 F HA 0.478 5.005 4.527 -0.000 0.000 0.334 165 F C -1.819 174.028 175.800 0.078 0.000 1.097 165 F CA -2.707 55.345 58.000 0.088 0.000 1.076 165 F CB 0.362 39.408 39.000 0.077 0.000 1.162 165 F HN 0.296 nan 8.300 nan 0.000 0.495 166 P HA 0.086 nan 4.420 nan 0.000 0.264 166 P C -0.572 176.829 177.300 0.169 0.000 1.183 166 P CA -0.238 62.951 63.100 0.148 0.000 0.763 166 P CB 0.244 32.015 31.700 0.118 0.000 0.807 167 A N 3.907 126.817 122.820 0.150 0.000 2.507 167 A HA 0.375 4.695 4.320 -0.000 0.000 0.235 167 A C -0.038 177.658 177.584 0.187 0.000 1.070 167 A CA 0.317 52.462 52.037 0.180 0.000 0.768 167 A CB -0.404 18.692 19.000 0.161 0.000 1.011 167 A HN 0.551 nan 8.150 nan 0.000 0.502 168 L N 0.915 122.261 121.223 0.206 0.000 2.376 168 L HA 0.425 4.765 4.340 -0.000 0.000 0.258 168 L C -0.548 176.404 176.870 0.136 0.000 1.013 168 L CA -0.721 54.224 54.840 0.174 0.000 0.822 168 L CB 1.743 43.861 42.059 0.097 0.000 1.388 168 L HN 0.577 nan 8.230 nan 0.000 0.413 169 L N 2.073 123.324 121.223 0.047 0.000 2.367 169 L HA 0.326 4.666 4.340 -0.000 0.000 0.275 169 L C -0.284 176.536 176.870 -0.083 0.000 1.129 169 L CA 0.249 55.016 54.840 -0.121 0.000 0.839 169 L CB 1.093 43.060 42.059 -0.152 0.000 1.133 169 L HN 0.627 nan 8.230 nan 0.000 0.453 170 Q N 2.342 122.074 119.800 -0.114 0.000 2.294 170 Q HA 0.186 4.526 4.340 -0.000 0.000 0.264 170 Q C -0.405 175.539 176.000 -0.093 0.000 0.992 170 Q CA -0.366 55.392 55.803 -0.075 0.000 0.747 170 Q CB 1.551 30.264 28.738 -0.041 0.000 1.262 170 Q HN 0.735 nan 8.270 nan 0.000 0.452 171 S N 2.469 118.120 115.700 -0.082 0.000 3.614 171 S HA -0.248 4.221 4.470 -0.000 0.000 0.360 171 S C 0.816 175.345 174.600 -0.119 0.000 1.023 171 S CA 1.000 59.151 58.200 -0.083 0.000 1.114 171 S CB -1.657 61.507 63.200 -0.061 0.000 0.907 171 S HN 1.302 nan 8.310 nan 0.000 0.470 172 G N -1.030 107.677 108.800 -0.155 0.000 2.184 172 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 172 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 172 G C -0.050 174.676 174.900 -0.290 0.000 0.975 172 G CA 0.591 45.561 45.100 -0.218 0.000 0.642 172 G HN 0.726 nan 8.290 nan 0.000 0.536 173 L N -1.300 119.767 121.223 -0.260 0.000 2.309 173 L HA 0.689 5.029 4.340 -0.000 0.000 0.261 173 L C -0.119 176.529 176.870 -0.370 0.000 1.021 173 L CA -1.595 53.096 54.840 -0.247 0.000 0.823 173 L CB 1.457 43.438 42.059 -0.131 0.000 1.366 173 L HN 0.021 nan 8.230 nan 0.000 0.423 174 Y N -0.246 119.860 120.300 -0.322 0.000 2.310 174 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 174 Y C 0.333 175.942 175.900 -0.485 0.000 1.151 174 Y CA -0.238 57.559 58.100 -0.505 0.000 1.195 174 Y CB 1.787 39.739 38.460 -0.846 0.000 1.210 174 Y HN 0.341 nan 8.280 nan 0.000 0.483 175 T N 4.706 119.259 114.554 -0.002 0.000 2.876 175 T HA 0.659 5.009 4.350 -0.000 0.000 0.289 175 T C -1.424 173.393 174.700 0.195 0.000 1.014 175 T CA -0.677 61.483 62.100 0.099 0.000 0.986 175 T CB 1.205 70.115 68.868 0.070 0.000 1.021 175 T HN 0.564 nan 8.240 nan 0.000 0.458 176 L N 2.236 123.607 121.223 0.247 0.000 2.415 176 L HA 0.899 5.239 4.340 -0.000 0.000 0.256 176 L C -1.024 175.965 176.870 0.199 0.000 1.010 176 L CA -0.416 54.567 54.840 0.237 0.000 0.826 176 L CB 2.139 44.367 42.059 0.282 0.000 1.405 176 L HN 0.803 nan 8.230 nan 0.000 0.410 177 S N 1.160 117.002 115.700 0.238 0.000 2.588 177 S HA 0.853 5.323 4.470 -0.000 0.000 0.275 177 S C -1.042 173.808 174.600 0.417 0.000 1.130 177 S CA -0.542 57.813 58.200 0.258 0.000 0.855 177 S CB 1.739 65.035 63.200 0.161 0.000 1.116 177 S HN 0.846 nan 8.310 nan 0.000 0.472 178 S N 0.281 116.221 115.700 0.400 0.000 2.541 178 S HA 0.800 5.270 4.470 -0.000 0.000 0.271 178 S C -1.343 173.585 174.600 0.546 0.000 1.133 178 S CA -0.350 58.143 58.200 0.488 0.000 0.876 178 S CB 1.722 65.177 63.200 0.424 0.000 1.105 178 S HN 1.360 nan 8.310 nan 0.000 0.470 179 S N 1.986 117.948 115.700 0.437 0.000 2.541 179 S HA 0.810 5.280 4.470 -0.000 0.000 0.280 179 S C -1.215 173.316 174.600 -0.114 0.000 1.112 179 S CA -0.315 58.000 58.200 0.192 0.000 0.925 179 S CB 1.167 64.549 63.200 0.303 0.000 1.067 179 S HN 1.640 nan 8.310 nan 0.000 0.479 180 V N 1.548 121.199 119.914 -0.438 0.000 2.760 180 V HA 0.829 4.949 4.120 -0.000 0.000 0.309 180 V C -0.601 175.280 176.094 -0.356 0.000 1.077 180 V CA -0.572 61.398 62.300 -0.551 0.000 0.910 180 V CB 1.387 32.601 31.823 -1.014 0.000 1.008 180 V HN 0.792 nan 8.190 nan 0.000 0.424 181 T N 4.343 118.763 114.554 -0.223 0.000 2.779 181 T HA 0.762 5.112 4.350 -0.000 0.000 0.280 181 T C -0.142 174.475 174.700 -0.138 0.000 0.987 181 T CA -0.375 61.637 62.100 -0.147 0.000 0.966 181 T CB 1.379 70.207 68.868 -0.066 0.000 0.933 181 T HN 1.528 nan 8.240 nan 0.000 0.442 182 V N 0.464 120.310 119.914 -0.113 0.000 3.040 182 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 182 V C 0.304 176.391 176.094 -0.011 0.000 1.115 182 V CA -1.150 61.113 62.300 -0.062 0.000 0.998 182 V CB 1.549 33.340 31.823 -0.054 0.000 1.042 182 V HN 0.941 nan 8.190 nan 0.000 0.433 183 T N -0.012 114.549 114.554 0.011 0.000 2.860 183 T HA 0.245 4.595 4.350 -0.000 0.000 0.299 183 T C 1.231 175.966 174.700 0.059 0.000 1.045 183 T CA 0.726 62.842 62.100 0.026 0.000 1.071 183 T CB 1.008 69.888 68.868 0.020 0.000 0.985 183 T HN 0.943 nan 8.240 nan 0.000 0.537 184 S N 1.977 117.712 115.700 0.059 0.000 2.380 184 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 184 S C 2.107 176.756 174.600 0.081 0.000 1.050 184 S CA 1.885 60.132 58.200 0.078 0.000 1.100 184 S CB -0.750 62.481 63.200 0.051 0.000 0.984 184 S HN 0.877 nan 8.310 nan 0.000 0.434 185 N N 0.684 119.416 118.700 0.052 0.000 2.364 185 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 185 N C 1.563 177.104 175.510 0.051 0.000 1.022 185 N CA 1.364 54.437 53.050 0.038 0.000 0.883 185 N CB -0.970 37.532 38.487 0.025 0.000 0.965 185 N HN 0.405 nan 8.380 nan 0.000 0.438 186 T N -0.245 114.358 114.554 0.082 0.000 2.668 186 T HA -0.131 4.219 4.350 -0.000 0.000 0.262 186 T C 0.432 175.228 174.700 0.160 0.000 1.045 186 T CA 0.914 63.076 62.100 0.104 0.000 1.152 186 T CB -0.090 68.838 68.868 0.100 0.000 0.864 186 T HN 0.416 nan 8.240 nan 0.000 0.419 187 W N 3.253 124.552 121.300 -0.003 0.000 2.606 187 W HA 0.436 5.096 4.660 -0.000 0.000 0.332 187 W C -2.248 174.274 176.519 0.006 0.000 1.052 187 W CA -2.350 54.998 57.345 0.005 0.000 1.223 187 W CB 1.435 30.896 29.460 0.001 0.000 1.383 187 W HN -0.099 nan 8.180 nan 0.000 0.524 188 P HA 0.052 nan 4.420 nan 0.000 0.257 188 P C 0.835 177.859 177.300 -0.459 0.000 1.325 188 P CA 0.454 62.816 63.100 -1.230 0.000 0.850 188 P CB 0.666 31.492 31.700 -1.456 0.000 1.324 189 S N 0.236 115.804 115.700 -0.221 0.000 2.359 189 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 189 S C 0.981 175.552 174.600 -0.049 0.000 1.039 189 S CA 1.263 59.399 58.200 -0.106 0.000 1.042 189 S CB -0.412 62.759 63.200 -0.048 0.000 0.915 189 S HN 0.473 nan 8.310 nan 0.000 0.439 190 Q N 1.376 121.181 119.800 0.008 0.000 2.245 190 Q HA 0.415 4.755 4.340 -0.000 0.000 0.256 190 Q C -0.115 175.956 176.000 0.119 0.000 0.942 190 Q CA -0.508 55.329 55.803 0.057 0.000 0.896 190 Q CB 1.090 29.873 28.738 0.076 0.000 1.272 190 Q HN 0.342 nan 8.270 nan 0.000 0.442 191 T N -0.563 114.061 114.554 0.116 0.000 2.926 191 T HA 0.442 4.792 4.350 -0.000 0.000 0.307 191 T C -0.010 174.837 174.700 0.244 0.000 1.059 191 T CA -0.347 61.861 62.100 0.180 0.000 1.122 191 T CB 0.287 69.230 68.868 0.124 0.000 0.972 191 T HN 0.398 nan 8.240 nan 0.000 0.545 192 I N 1.883 122.650 120.570 0.327 0.000 2.465 192 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 192 I C 0.200 176.487 176.117 0.283 0.000 1.014 192 I CA -0.448 61.027 61.300 0.291 0.000 1.093 192 I CB 2.395 40.543 38.000 0.248 0.000 1.267 192 I HN 0.758 nan 8.210 nan 0.000 0.431 193 T N 4.313 119.016 114.554 0.248 0.000 2.887 193 T HA 0.342 4.692 4.350 -0.000 0.000 0.288 193 T C -1.041 173.668 174.700 0.015 0.000 1.021 193 T CA -0.468 61.711 62.100 0.132 0.000 1.000 193 T CB 1.546 70.455 68.868 0.068 0.000 1.034 193 T HN 0.684 nan 8.240 nan 0.000 0.467 194 c N 4.664 123.135 118.600 -0.215 0.000 2.329 194 c HA 0.673 5.243 4.570 -0.000 0.000 0.329 194 c C -0.658 173.210 174.090 -0.371 0.000 1.275 194 c CA -0.773 55.162 56.329 -0.657 0.000 1.726 194 c CB -0.716 41.238 42.510 -0.928 0.000 2.291 194 c HN 0.855 nan 8.230 nan 0.000 0.514 195 N N 4.516 122.998 118.700 -0.362 0.000 2.314 195 N HA 0.635 5.375 4.740 -0.000 0.000 0.294 195 N C -1.419 173.954 175.510 -0.228 0.000 1.029 195 N CA -0.392 52.529 53.050 -0.216 0.000 0.845 195 N CB 2.196 40.600 38.487 -0.137 0.000 1.321 195 N HN 0.546 nan 8.380 nan 0.000 0.481 196 V N 0.522 120.328 119.914 -0.180 0.000 2.789 196 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 196 V C -0.650 175.368 176.094 -0.127 0.000 1.073 196 V CA -0.745 61.451 62.300 -0.173 0.000 0.921 196 V CB 1.762 33.474 31.823 -0.186 0.000 1.009 196 V HN 0.883 nan 8.190 nan 0.000 0.426 197 A N 2.321 125.070 122.820 -0.118 0.000 2.455 197 A HA 0.774 5.094 4.320 -0.000 0.000 0.300 197 A C -1.464 176.081 177.584 -0.064 0.000 1.040 197 A CA -0.503 51.486 52.037 -0.080 0.000 0.697 197 A CB 1.359 20.314 19.000 -0.076 0.000 1.265 197 A HN 1.092 nan 8.150 nan 0.000 0.407 198 H N 3.672 122.653 119.070 -0.148 0.000 2.786 198 H HA 0.486 5.042 4.556 -0.000 0.000 0.284 198 H C -2.421 172.853 175.328 -0.089 0.000 1.104 198 H CA -1.841 54.114 56.048 -0.155 0.000 1.339 198 H CB 1.610 31.269 29.762 -0.172 0.000 1.427 198 H HN 0.315 nan 8.280 nan 0.000 0.497 199 P HA -0.198 nan 4.420 nan 0.000 0.216 199 P C 1.285 178.425 177.300 -0.266 0.000 1.153 199 P CA 2.095 65.058 63.100 -0.229 0.000 0.858 199 P CB 0.181 31.765 31.700 -0.195 0.000 0.789 200 A N -0.181 122.354 122.820 -0.474 0.000 1.978 200 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 200 A C 2.181 179.702 177.584 -0.106 0.000 1.170 200 A CA 2.399 54.258 52.037 -0.296 0.000 0.636 200 A CB -1.333 17.483 19.000 -0.308 0.000 0.810 200 A HN 0.383 nan 8.150 nan 0.000 0.448 201 S N -3.449 112.235 115.700 -0.026 0.000 2.523 201 S HA 0.307 4.777 4.470 -0.000 0.000 0.217 201 S C 0.613 175.251 174.600 0.065 0.000 0.996 201 S CA 0.820 59.102 58.200 0.136 0.000 0.921 201 S CB -0.058 63.333 63.200 0.319 0.000 0.829 201 S HN 0.739 nan 8.310 nan 0.000 0.495 202 S N 1.865 117.568 115.700 0.005 0.000 3.783 202 S HA -0.116 4.354 4.470 -0.000 0.000 0.360 202 S C 0.129 174.737 174.600 0.015 0.000 1.006 202 S CA 0.788 58.983 58.200 -0.008 0.000 1.115 202 S CB -2.090 61.105 63.200 -0.008 0.000 0.893 202 S HN 1.105 nan 8.310 nan 0.000 0.475 203 T N -0.099 114.479 114.554 0.040 0.000 2.795 203 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 203 T C -0.634 174.063 174.700 -0.004 0.000 0.980 203 T CA -0.817 61.300 62.100 0.028 0.000 1.012 203 T CB 1.802 70.697 68.868 0.045 0.000 0.936 203 T HN 0.098 nan 8.240 nan 0.000 0.457 204 K N 3.230 123.618 120.400 -0.019 0.000 2.394 204 K HA 0.552 4.872 4.320 -0.000 0.000 0.260 204 K C -1.550 175.023 176.600 -0.045 0.000 0.967 204 K CA -0.717 55.549 56.287 -0.036 0.000 0.855 204 K CB 1.658 34.139 32.500 -0.031 0.000 1.101 204 K HN 0.633 nan 8.250 nan 0.000 0.433 205 V N 3.720 123.594 119.914 -0.066 0.000 2.588 205 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 205 V C -0.697 175.346 176.094 -0.085 0.000 1.042 205 V CA -0.942 61.314 62.300 -0.073 0.000 0.877 205 V CB 2.102 33.869 31.823 -0.094 0.000 0.996 205 V HN 0.617 nan 8.190 nan 0.000 0.425 206 D N 3.700 124.061 120.400 -0.065 0.000 2.471 206 D HA 0.430 5.070 4.640 -0.000 0.000 0.245 206 D C -0.693 175.581 176.300 -0.043 0.000 1.116 206 D CA -0.649 53.315 54.000 -0.061 0.000 0.853 206 D CB 2.546 43.324 40.800 -0.037 0.000 1.123 206 D HN 0.212 nan 8.370 nan 0.000 0.540 207 K N 1.833 122.200 120.400 -0.056 0.000 2.358 207 K HA 0.243 4.563 4.320 -0.000 0.000 0.260 207 K C -0.435 176.176 176.600 0.019 0.000 0.956 207 K CA -0.680 55.595 56.287 -0.019 0.000 0.834 207 K CB 1.655 34.131 32.500 -0.039 0.000 1.102 207 K HN 0.181 nan 8.250 nan 0.000 0.431 208 K N 4.171 124.609 120.400 0.064 0.000 2.118 208 K HA 0.319 4.639 4.320 -0.000 0.000 0.264 208 K C -0.328 176.371 176.600 0.165 0.000 1.000 208 K CA -0.515 55.843 56.287 0.118 0.000 0.929 208 K CB 0.634 33.200 32.500 0.110 0.000 1.021 208 K HN 0.505 nan 8.250 nan 0.000 0.463 209 I N 4.305 125.021 120.570 0.242 0.000 2.316 209 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 209 I C -0.203 176.179 176.117 0.442 0.000 1.107 209 I CA -0.230 61.237 61.300 0.279 0.000 1.219 209 I CB 0.203 38.320 38.000 0.195 0.000 1.455 209 I HN 0.635 nan 8.210 nan 0.000 0.498 210 E N 6.308 126.701 120.200 0.321 0.000 2.349 210 E HA 0.329 4.679 4.350 -0.000 0.000 0.265 210 E C -2.302 174.530 176.600 0.388 0.000 1.064 210 E CA -1.712 54.872 56.400 0.307 0.000 0.886 210 E CB 0.442 30.237 29.700 0.159 0.000 1.036 210 E HN 0.288 nan 8.360 nan 0.000 0.413 211 P HA 0.001 nan 4.420 nan 0.000 0.267 211 P C -0.503 176.906 177.300 0.181 0.000 1.200 211 P CA 0.201 63.467 63.100 0.277 0.000 0.772 211 P CB 0.578 32.260 31.700 -0.029 0.000 0.855 212 R N 1.008 121.615 120.500 0.178 0.000 2.652 212 R HA 0.523 4.863 4.340 -0.000 0.000 0.272 212 R C -0.155 176.189 176.300 0.073 0.000 1.162 212 R CA -0.470 55.697 56.100 0.112 0.000 1.199 212 R CB 0.099 30.457 30.300 0.098 0.000 1.166 212 R HN 0.247 nan 8.270 nan 0.000 0.597 213 V N 0.000 119.946 119.914 0.054 0.000 2.409 213 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 213 V CA 0.000 62.322 62.300 0.036 0.000 1.235 213 V CB 0.000 31.842 31.823 0.032 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556