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 3nfp_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScKASGYTFT SYRMHWVRQA PGQGLEWIGY DATA SEQUENCE INPSTGYTEY NQKFKDKATI TADESTNTAY MELSSLRSED TAVYYcARGG DATA SEQUENCE GVFDYWGQGT LVTVSSASTK GPSVFPLAPX XKSTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEP 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 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 2 V N 1.252 121.101 119.914 -0.107 0.000 2.599 2 V HA 0.180 4.299 4.120 -0.000 0.000 0.300 2 V C -0.019 176.029 176.094 -0.076 0.000 1.034 2 V CA 0.597 62.779 62.300 -0.197 0.000 1.115 2 V CB 0.071 31.419 31.823 -0.793 0.000 0.934 2 V HN 0.606 nan 8.190 nan 0.000 0.485 3 Q N 4.100 123.898 119.800 -0.002 0.000 2.268 3 Q HA 0.597 4.937 4.340 -0.000 0.000 0.266 3 Q C -1.564 174.469 176.000 0.056 0.000 1.006 3 Q CA -0.513 55.310 55.803 0.032 0.000 0.824 3 Q CB 2.343 31.095 28.738 0.023 0.000 1.306 3 Q HN 0.675 nan 8.270 nan 0.000 0.424 4 L N 2.776 124.038 121.223 0.065 0.000 2.325 4 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 4 L C -0.808 176.094 176.870 0.054 0.000 1.004 4 L CA -1.069 53.805 54.840 0.057 0.000 0.823 4 L CB 1.602 43.694 42.059 0.054 0.000 1.236 4 L HN 0.272 nan 8.230 nan 0.000 0.415 5 V N 3.228 123.161 119.914 0.031 0.000 2.378 5 V HA 0.362 4.482 4.120 -0.000 0.000 0.288 5 V C -0.087 176.031 176.094 0.040 0.000 1.016 5 V CA -0.556 61.766 62.300 0.037 0.000 0.840 5 V CB 1.672 33.508 31.823 0.021 0.000 0.994 5 V HN 0.760 nan 8.190 nan 0.000 0.431 6 Q N 1.822 121.661 119.800 0.065 0.000 2.215 6 Q HA 0.563 4.903 4.340 -0.000 0.000 0.256 6 Q C 0.140 176.186 176.000 0.076 0.000 0.972 6 Q CA -0.546 55.308 55.803 0.086 0.000 0.889 6 Q CB 2.144 30.952 28.738 0.117 0.000 1.281 6 Q HN 0.885 nan 8.270 nan 0.000 0.456 7 S N -0.322 115.431 115.700 0.088 0.000 2.632 7 S HA 0.521 4.991 4.470 -0.000 0.000 0.267 7 S C 0.450 175.087 174.600 0.061 0.000 1.276 7 S CA -0.654 57.589 58.200 0.071 0.000 0.998 7 S CB 0.948 64.197 63.200 0.081 0.000 0.953 7 S HN 0.708 nan 8.310 nan 0.000 0.547 8 G N -0.065 108.762 108.800 0.046 0.000 2.667 8 G HA2 0.491 4.451 3.960 -0.000 0.000 0.250 8 G HA3 0.491 4.451 3.960 -0.000 0.000 0.250 8 G C 0.226 175.146 174.900 0.033 0.000 1.212 8 G CA -0.442 44.679 45.100 0.035 0.000 0.874 8 G HN 1.195 nan 8.290 nan 0.000 0.561 9 A N -0.045 122.790 122.820 0.026 0.000 2.425 9 A HA 0.541 4.861 4.320 -0.000 0.000 0.242 9 A C 0.263 177.860 177.584 0.021 0.000 1.077 9 A CA -0.001 52.051 52.037 0.025 0.000 0.781 9 A CB 0.307 19.315 19.000 0.014 0.000 1.020 9 A HN 0.587 nan 8.150 nan 0.000 0.494 10 E N 0.561 120.776 120.200 0.026 0.000 2.293 10 E HA 0.490 4.840 4.350 -0.000 0.000 0.270 10 E C -1.554 175.067 176.600 0.035 0.000 0.879 10 E CA -0.687 55.727 56.400 0.024 0.000 0.756 10 E CB 2.013 31.722 29.700 0.016 0.000 1.208 10 E HN 0.290 nan 8.360 nan 0.000 0.428 11 V N 2.756 122.695 119.914 0.041 0.000 2.384 11 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 11 V C 0.085 176.231 176.094 0.087 0.000 1.020 11 V CA -0.717 61.626 62.300 0.071 0.000 0.850 11 V CB 1.447 33.306 31.823 0.059 0.000 0.987 11 V HN 0.431 nan 8.190 nan 0.000 0.436 12 K N 3.046 123.505 120.400 0.099 0.000 2.395 12 K HA 0.658 4.978 4.320 -0.000 0.000 0.245 12 K C -0.989 175.660 176.600 0.081 0.000 1.017 12 K CA -0.991 55.340 56.287 0.074 0.000 0.852 12 K CB 2.690 35.215 32.500 0.041 0.000 1.311 12 K HN 0.427 nan 8.250 nan 0.000 0.452 13 K N 1.414 121.844 120.400 0.050 0.000 2.156 13 K HA 0.431 4.751 4.320 -0.000 0.000 0.254 13 K C -2.508 174.103 176.600 0.018 0.000 0.950 13 K CA -2.087 54.220 56.287 0.033 0.000 0.849 13 K CB 1.165 33.678 32.500 0.022 0.000 1.100 13 K HN 0.229 nan 8.250 nan 0.000 0.434 14 P HA 0.046 nan 4.420 nan 0.000 0.265 14 P C 0.535 177.832 177.300 -0.004 0.000 1.222 14 P CA 0.667 63.769 63.100 0.002 0.000 0.767 14 P CB 0.263 31.959 31.700 -0.006 0.000 0.801 15 G N 1.900 110.697 108.800 -0.005 0.000 2.255 15 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.196 15 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.196 15 G C 0.505 175.397 174.900 -0.014 0.000 0.998 15 G CA 0.249 45.343 45.100 -0.011 0.000 0.656 15 G HN 0.681 nan 8.290 nan 0.000 0.490 16 S N -0.089 115.604 115.700 -0.011 0.000 2.495 16 S HA 0.861 5.331 4.470 -0.000 0.000 0.273 16 S C 0.274 174.859 174.600 -0.025 0.000 1.156 16 S CA 0.640 58.830 58.200 -0.016 0.000 1.032 16 S CB 1.582 64.776 63.200 -0.010 0.000 1.160 16 S HN 1.936 nan 8.310 nan 0.000 0.489 17 S N -1.282 114.398 115.700 -0.033 0.000 2.533 17 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 17 S C -1.155 173.411 174.600 -0.056 0.000 1.143 17 S CA -0.709 57.461 58.200 -0.050 0.000 0.891 17 S CB 1.115 64.281 63.200 -0.057 0.000 1.105 17 S HN 1.220 nan 8.310 nan 0.000 0.468 18 V N 1.402 121.269 119.914 -0.079 0.000 2.960 18 V HA 0.780 4.900 4.120 -0.000 0.000 0.315 18 V C -1.228 174.799 176.094 -0.112 0.000 1.087 18 V CA -0.820 61.430 62.300 -0.083 0.000 0.982 18 V CB 2.025 33.802 31.823 -0.078 0.000 1.039 18 V HN 1.060 nan 8.190 nan 0.000 0.437 19 K N 4.049 124.397 120.400 -0.088 0.000 2.535 19 K HA 0.640 4.960 4.320 -0.000 0.000 0.253 19 K C -1.658 174.923 176.600 -0.032 0.000 0.953 19 K CA -0.476 55.761 56.287 -0.083 0.000 0.863 19 K CB 1.754 34.210 32.500 -0.073 0.000 1.111 19 K HN 0.571 nan 8.250 nan 0.000 0.431 20 V N 2.960 122.832 119.914 -0.071 0.000 2.539 20 V HA 0.356 4.476 4.120 -0.000 0.000 0.292 20 V C 0.149 176.332 176.094 0.148 0.000 1.045 20 V CA -0.591 61.710 62.300 0.003 0.000 0.945 20 V CB 1.441 33.213 31.823 -0.084 0.000 0.993 20 V HN 0.912 nan 8.190 nan 0.000 0.464 21 S N 2.810 118.640 115.700 0.217 0.000 2.648 21 S HA 0.765 5.235 4.470 -0.000 0.000 0.305 21 S C -0.709 173.996 174.600 0.175 0.000 1.094 21 S CA -0.755 57.552 58.200 0.179 0.000 0.983 21 S CB 1.916 65.209 63.200 0.154 0.000 1.101 21 S HN 1.017 nan 8.310 nan 0.000 0.514 22 c N 1.743 120.360 118.600 0.029 0.000 2.716 22 c HA 0.676 5.246 4.570 -0.000 0.000 0.366 22 c C -1.098 172.942 174.090 -0.083 0.000 1.073 22 c CA -0.463 55.873 56.329 0.012 0.000 1.260 22 c CB 0.350 42.849 42.510 -0.018 0.000 1.755 22 c HN 1.092 nan 8.230 nan 0.000 0.475 23 K N 4.377 124.736 120.400 -0.069 0.000 2.274 23 K HA 0.792 5.112 4.320 -0.000 0.000 0.262 23 K C -0.359 176.190 176.600 -0.085 0.000 0.961 23 K CA -0.113 56.102 56.287 -0.119 0.000 0.833 23 K CB 1.609 34.049 32.500 -0.100 0.000 1.102 23 K HN 0.891 nan 8.250 nan 0.000 0.436 24 A N 2.213 124.945 122.820 -0.145 0.000 2.320 24 A HA 0.737 5.057 4.320 -0.000 0.000 0.334 24 A C -0.987 176.510 177.584 -0.145 0.000 1.147 24 A CA -0.550 51.456 52.037 -0.053 0.000 0.820 24 A CB 1.199 20.281 19.000 0.136 0.000 1.218 24 A HN 0.790 nan 8.150 nan 0.000 0.482 25 S N -0.594 115.066 115.700 -0.068 0.000 2.552 25 S HA 0.676 5.146 4.470 -0.000 0.000 0.272 25 S C 0.107 174.704 174.600 -0.004 0.000 1.150 25 S CA 0.161 58.303 58.200 -0.098 0.000 0.849 25 S CB 0.990 64.147 63.200 -0.073 0.000 1.113 25 S HN 2.658 nan 8.310 nan 0.000 0.458 26 G N 0.312 109.102 108.800 -0.016 0.000 2.134 26 G HA2 0.083 4.042 3.960 -0.000 0.000 0.209 26 G HA3 0.083 4.042 3.960 -0.000 0.000 0.209 26 G C -0.387 174.617 174.900 0.173 0.000 0.993 26 G CA 0.655 45.789 45.100 0.056 0.000 0.669 26 G HN 2.293 nan 8.290 nan 0.000 0.519 27 Y N -2.881 117.420 120.300 0.001 0.000 2.687 27 Y HA 0.608 5.158 4.550 -0.000 0.000 0.338 27 Y C -0.164 175.812 175.900 0.127 0.000 1.189 27 Y CA -0.918 57.215 58.100 0.054 0.000 1.097 27 Y CB 0.131 38.600 38.460 0.015 0.000 1.342 27 Y HN 0.267 nan 8.280 nan 0.000 0.461 28 T N 3.682 118.353 114.554 0.194 0.000 2.761 28 T HA 0.058 4.408 4.350 -0.000 0.000 0.287 28 T C 0.445 175.212 174.700 0.111 0.000 0.931 28 T CA 0.081 62.239 62.100 0.097 0.000 1.164 28 T CB -0.042 68.891 68.868 0.108 0.000 0.876 28 T HN 0.622 nan 8.240 nan 0.000 0.534 29 F N 3.424 123.249 119.950 -0.209 0.000 2.293 29 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 29 F C 2.293 178.122 175.800 0.048 0.000 1.086 29 F CA 1.167 59.061 58.000 -0.177 0.000 1.375 29 F CB -0.324 38.547 39.000 -0.215 0.000 1.045 29 F HN 0.493 nan 8.300 nan 0.000 0.516 30 T N -1.504 113.058 114.554 0.014 0.000 3.055 30 T HA -0.102 4.247 4.350 -0.000 0.000 0.265 30 T C 2.174 176.815 174.700 -0.099 0.000 1.111 30 T CA 1.203 63.269 62.100 -0.057 0.000 1.118 30 T CB -0.202 68.674 68.868 0.014 0.000 0.909 30 T HN 0.199 nan 8.240 nan 0.000 0.501 31 S N -0.397 115.247 115.700 -0.093 0.000 2.470 31 S HA 0.167 4.636 4.470 -0.000 0.000 0.225 31 S C -0.195 174.096 174.600 -0.515 0.000 1.006 31 S CA 0.311 58.321 58.200 -0.316 0.000 0.934 31 S CB 0.033 62.980 63.200 -0.422 0.000 0.778 31 S HN 0.481 nan 8.310 nan 0.000 0.517 32 Y N 0.559 120.855 120.300 -0.007 0.000 2.602 32 Y HA 0.565 5.115 4.550 -0.000 0.000 0.342 32 Y C 0.347 176.191 175.900 -0.093 0.000 1.029 32 Y CA -1.388 56.690 58.100 -0.037 0.000 1.080 32 Y CB 0.940 39.382 38.460 -0.031 0.000 1.284 32 Y HN -0.207 nan 8.280 nan 0.000 0.485 33 R N 0.946 121.497 120.500 0.086 0.000 2.615 33 R HA 0.518 4.858 4.340 -0.000 0.000 0.270 33 R C -1.035 175.252 176.300 -0.023 0.000 1.081 33 R CA -0.710 55.372 56.100 -0.029 0.000 1.154 33 R CB 0.552 30.736 30.300 -0.193 0.000 1.063 33 R HN 0.546 nan 8.270 nan 0.000 0.519 34 M N 1.869 121.422 119.600 -0.078 0.000 2.142 34 M HA 0.253 4.733 4.480 -0.000 0.000 0.299 34 M C -1.197 175.013 176.300 -0.150 0.000 0.960 34 M CA -0.143 55.097 55.300 -0.101 0.000 0.920 34 M CB 1.176 33.725 32.600 -0.086 0.000 1.541 34 M HN 0.509 nan 8.290 nan 0.000 0.429 35 H N 2.235 121.190 119.070 -0.192 0.000 2.544 35 H HA 0.445 5.000 4.556 -0.000 0.000 0.342 35 H C -1.374 173.727 175.328 -0.379 0.000 1.185 35 H CA -0.164 55.820 56.048 -0.108 0.000 1.264 35 H CB 1.188 30.887 29.762 -0.105 0.000 1.607 35 H HN 0.683 nan 8.280 nan 0.000 0.550 36 W N 0.473 121.751 121.300 -0.036 0.000 2.819 36 W HA 0.475 5.135 4.660 -0.000 0.000 0.337 36 W C -1.023 175.449 176.519 -0.080 0.000 1.077 36 W CA -0.477 56.828 57.345 -0.068 0.000 1.226 36 W CB 1.702 31.120 29.460 -0.069 0.000 1.419 36 W HN 0.150 nan 8.180 nan 0.000 0.502 37 V N 3.007 123.086 119.914 0.275 0.000 2.760 37 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 37 V C -0.569 175.689 176.094 0.273 0.000 1.077 37 V CA -1.355 61.094 62.300 0.249 0.000 0.910 37 V CB 1.918 33.917 31.823 0.294 0.000 1.008 37 V HN 0.522 nan 8.190 nan 0.000 0.424 38 R N 2.973 123.554 120.500 0.134 0.000 2.445 38 R HA 0.601 4.941 4.340 -0.000 0.000 0.308 38 R C -0.812 175.506 176.300 0.030 0.000 0.961 38 R CA -0.506 55.560 56.100 -0.057 0.000 0.862 38 R CB 1.544 31.785 30.300 -0.097 0.000 1.144 38 R HN 0.832 nan 8.270 nan 0.000 0.447 39 Q N 3.223 122.994 119.800 -0.048 0.000 2.347 39 Q HA 0.453 4.793 4.340 -0.000 0.000 0.265 39 Q C -1.830 174.145 176.000 -0.043 0.000 1.024 39 Q CA -0.486 55.339 55.803 0.036 0.000 0.731 39 Q CB 1.894 30.734 28.738 0.170 0.000 1.245 39 Q HN 0.725 nan 8.270 nan 0.000 0.472 40 A N 5.335 128.151 122.820 -0.008 0.000 2.293 40 A HA 0.558 4.878 4.320 -0.000 0.000 0.312 40 A C -2.416 175.190 177.584 0.036 0.000 1.309 40 A CA -1.615 50.425 52.037 0.006 0.000 0.839 40 A CB 0.475 19.488 19.000 0.021 0.000 1.155 40 A HN 0.594 nan 8.150 nan 0.000 0.501 41 P HA 0.068 nan 4.420 nan 0.000 0.257 41 P C 1.146 178.473 177.300 0.045 0.000 1.144 41 P CA 2.473 65.598 63.100 0.042 0.000 0.761 41 P CB 0.274 31.999 31.700 0.042 0.000 0.734 42 G N 2.945 111.771 108.800 0.044 0.000 2.179 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 42 G C 0.520 175.449 174.900 0.047 0.000 0.990 42 G CA -0.000 45.125 45.100 0.043 0.000 0.646 42 G HN 0.561 nan 8.290 nan 0.000 0.517 43 Q N -0.862 118.971 119.800 0.055 0.000 2.040 43 Q HA 0.431 4.771 4.340 -0.000 0.000 0.212 43 Q C 1.285 177.333 176.000 0.080 0.000 0.766 43 Q CA 0.476 56.319 55.803 0.066 0.000 0.967 43 Q CB 1.883 30.665 28.738 0.072 0.000 1.202 43 Q HN 1.647 nan 8.270 nan 0.000 0.446 44 G N 1.540 110.383 108.800 0.072 0.000 2.601 44 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.252 44 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.252 44 G C -0.516 174.447 174.900 0.105 0.000 1.294 44 G CA -0.541 44.607 45.100 0.079 0.000 0.912 44 G HN 0.150 nan 8.290 nan 0.000 0.574 45 L N 0.562 121.859 121.223 0.123 0.000 2.334 45 L HA 0.700 5.040 4.340 -0.000 0.000 0.277 45 L C 0.459 177.457 176.870 0.213 0.000 1.075 45 L CA -0.276 54.665 54.840 0.168 0.000 0.804 45 L CB 1.513 43.675 42.059 0.172 0.000 1.174 45 L HN 0.667 nan 8.230 nan 0.000 0.438 46 E N 1.248 121.597 120.200 0.248 0.000 2.290 46 E HA 0.166 4.516 4.350 -0.000 0.000 0.274 46 E C -1.796 174.987 176.600 0.305 0.000 0.889 46 E CA -0.698 55.888 56.400 0.309 0.000 0.760 46 E CB 2.116 32.037 29.700 0.368 0.000 1.206 46 E HN 0.425 nan 8.360 nan 0.000 0.419 47 W N 5.501 126.911 121.300 0.184 0.000 2.311 47 W HA 0.323 4.983 4.660 -0.000 0.000 0.310 47 W C -0.345 176.195 176.519 0.036 0.000 1.274 47 W CA -0.096 57.343 57.345 0.155 0.000 1.215 47 W CB 0.393 29.991 29.460 0.232 0.000 1.227 47 W HN 0.649 nan 8.180 nan 0.000 0.523 48 I N 4.537 124.674 120.570 -0.722 0.000 2.522 48 I HA 0.419 4.589 4.170 -0.000 0.000 0.240 48 I C 1.457 176.892 176.117 -1.137 0.000 1.078 48 I CA 0.903 61.641 61.300 -0.936 0.000 1.422 48 I CB -0.497 37.097 38.000 -0.677 0.000 1.188 48 I HN 0.583 nan 8.210 nan 0.000 0.442 49 G N -0.757 107.357 108.800 -1.142 0.000 2.321 49 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 49 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 49 G C -2.076 172.706 174.900 -0.197 0.000 1.287 49 G CA -0.399 44.163 45.100 -0.897 0.000 0.846 49 G HN 0.201 nan 8.290 nan 0.000 0.508 50 Y N -1.437 118.735 120.300 -0.213 0.000 2.588 50 Y HA 0.859 5.409 4.550 -0.000 0.000 0.343 50 Y C -1.147 174.649 175.900 -0.172 0.000 1.065 50 Y CA -1.595 56.388 58.100 -0.195 0.000 1.038 50 Y CB 1.975 40.165 38.460 -0.450 0.000 1.297 50 Y HN 0.747 nan 8.280 nan 0.000 0.467 51 I N 2.970 123.612 120.570 0.120 0.000 2.465 51 I HA 0.385 4.554 4.170 -0.000 0.000 0.291 51 I C -1.270 174.971 176.117 0.208 0.000 1.014 51 I CA -0.844 60.515 61.300 0.097 0.000 1.093 51 I CB 1.423 39.466 38.000 0.071 0.000 1.267 51 I HN 0.845 nan 8.210 nan 0.000 0.431 52 N N 9.340 128.185 118.700 0.242 0.000 2.415 52 N HA 0.292 5.032 4.740 -0.000 0.000 0.246 52 N C -1.986 173.572 175.510 0.080 0.000 1.078 52 N CA -2.055 51.096 53.050 0.168 0.000 0.942 52 N CB 1.486 40.111 38.487 0.229 0.000 1.140 52 N HN 0.404 nan 8.380 nan 0.000 0.501 53 P HA -0.045 nan 4.420 nan 0.000 0.229 53 P C 1.198 178.506 177.300 0.012 0.000 1.160 53 P CA 0.511 63.599 63.100 -0.020 0.000 0.777 53 P CB 0.481 32.047 31.700 -0.224 0.000 0.814 54 S N -0.973 114.725 115.700 -0.003 0.000 2.383 54 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 54 S C 1.860 176.481 174.600 0.036 0.000 1.026 54 S CA 2.013 60.218 58.200 0.008 0.000 0.981 54 S CB -0.701 62.489 63.200 -0.016 0.000 0.818 54 S HN 0.220 nan 8.310 nan 0.000 0.472 55 T N -1.890 112.699 114.554 0.058 0.000 3.016 55 T HA 0.415 4.765 4.350 -0.000 0.000 0.271 55 T C 0.921 175.685 174.700 0.106 0.000 0.968 55 T CA 1.067 63.213 62.100 0.076 0.000 0.891 55 T CB -0.131 68.781 68.868 0.073 0.000 1.149 55 T HN 0.761 nan 8.240 nan 0.000 0.524 56 G N 0.841 109.706 108.800 0.109 0.000 2.179 56 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.260 56 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.260 56 G C -0.016 174.947 174.900 0.105 0.000 0.977 56 G CA 0.283 45.442 45.100 0.098 0.000 0.641 56 G HN 0.678 nan 8.290 nan 0.000 0.533 57 Y N 1.411 121.727 120.300 0.027 0.000 2.578 57 Y HA 0.471 5.021 4.550 -0.000 0.000 0.339 57 Y C 0.741 176.600 175.900 -0.067 0.000 1.231 57 Y CA 1.467 59.571 58.100 0.006 0.000 1.461 57 Y CB 0.940 39.427 38.460 0.044 0.000 1.323 57 Y HN 0.119 nan 8.280 nan 0.000 0.590 58 T N 4.933 119.006 114.554 -0.800 0.000 2.912 58 T HA 0.416 4.766 4.350 -0.000 0.000 0.299 58 T C -1.901 172.227 174.700 -0.953 0.000 1.052 58 T CA -0.653 61.016 62.100 -0.718 0.000 0.996 58 T CB 1.142 69.759 68.868 -0.419 0.000 1.070 58 T HN 0.651 nan 8.240 nan 0.000 0.465 59 E N 2.163 121.758 120.200 -1.009 0.000 2.290 59 E HA 0.569 4.919 4.350 -0.000 0.000 0.274 59 E C -2.046 174.131 176.600 -0.705 0.000 0.889 59 E CA -0.462 55.528 56.400 -0.684 0.000 0.760 59 E CB 1.035 30.390 29.700 -0.575 0.000 1.206 59 E HN 0.550 nan 8.360 nan 0.000 0.419 60 Y N 1.970 122.191 120.300 -0.131 0.000 2.499 60 Y HA 0.416 4.966 4.550 -0.000 0.000 0.347 60 Y C 0.344 176.234 175.900 -0.018 0.000 0.987 60 Y CA -1.120 56.886 58.100 -0.156 0.000 1.044 60 Y CB 1.639 40.036 38.460 -0.105 0.000 1.245 60 Y HN 0.466 nan 8.280 nan 0.000 0.461 61 N N 2.000 120.739 118.700 0.066 0.000 2.492 61 N HA -0.052 4.688 4.740 -0.000 0.000 0.262 61 N C 0.929 176.612 175.510 0.289 0.000 1.202 61 N CA 0.446 53.669 53.050 0.287 0.000 0.926 61 N CB 1.166 39.857 38.487 0.341 0.000 1.078 61 N HN 0.914 nan 8.380 nan 0.000 0.454 62 Q N 3.253 123.199 119.800 0.244 0.000 2.096 62 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 62 Q C 1.494 177.545 176.000 0.085 0.000 0.982 62 Q CA 1.617 57.508 55.803 0.146 0.000 0.850 62 Q CB 0.004 28.816 28.738 0.122 0.000 0.901 62 Q HN 0.664 nan 8.270 nan 0.000 0.422 63 K N -0.587 119.856 120.400 0.070 0.000 2.211 63 K HA -0.153 4.166 4.320 -0.000 0.000 0.204 63 K C 0.627 177.061 176.600 -0.277 0.000 1.047 63 K CA 1.154 57.365 56.287 -0.127 0.000 0.935 63 K CB 0.008 32.382 32.500 -0.210 0.000 0.728 63 K HN 0.236 nan 8.250 nan 0.000 0.452 64 F N 0.328 120.286 119.950 0.014 0.000 2.641 64 F HA 0.197 4.723 4.527 -0.000 0.000 0.302 64 F C 1.625 177.355 175.800 -0.118 0.000 1.098 64 F CA -0.334 57.651 58.000 -0.025 0.000 1.318 64 F CB 0.405 39.405 39.000 0.001 0.000 1.035 64 F HN -0.122 nan 8.300 nan 0.000 0.551 65 K N 1.448 121.850 120.400 0.003 0.000 2.059 65 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 65 K C 1.112 177.563 176.600 -0.249 0.000 1.050 65 K CA 2.294 58.496 56.287 -0.142 0.000 0.927 65 K CB -0.209 32.248 32.500 -0.072 0.000 0.714 65 K HN 0.349 nan 8.250 nan 0.000 0.447 66 D N -1.842 118.469 120.400 -0.149 0.000 2.431 66 D HA 0.037 4.677 4.640 -0.000 0.000 0.213 66 D C 1.180 177.414 176.300 -0.109 0.000 1.130 66 D CA -0.015 53.899 54.000 -0.143 0.000 0.834 66 D CB 0.500 41.240 40.800 -0.100 0.000 0.985 66 D HN 0.006 nan 8.370 nan 0.000 0.504 67 K N 0.826 121.182 120.400 -0.074 0.000 2.244 67 K HA 0.402 4.722 4.320 -0.000 0.000 0.200 67 K C 0.208 176.785 176.600 -0.037 0.000 1.052 67 K CA 0.556 56.833 56.287 -0.017 0.000 0.980 67 K CB 0.356 32.901 32.500 0.075 0.000 0.838 67 K HN 0.137 nan 8.250 nan 0.000 0.481 68 A N -0.502 122.275 122.820 -0.070 0.000 2.384 68 A HA 0.726 5.046 4.320 -0.000 0.000 0.312 68 A C -1.142 176.346 177.584 -0.160 0.000 1.113 68 A CA -0.587 51.392 52.037 -0.098 0.000 0.779 68 A CB 1.610 20.590 19.000 -0.034 0.000 1.307 68 A HN 0.122 nan 8.150 nan 0.000 0.436 69 T N 1.821 116.318 114.554 -0.094 0.000 3.170 69 T HA 0.448 4.798 4.350 -0.000 0.000 0.315 69 T C -0.742 173.956 174.700 -0.003 0.000 0.967 69 T CA 0.017 62.111 62.100 -0.011 0.000 1.024 69 T CB 0.336 69.165 68.868 -0.066 0.000 1.018 69 T HN 0.471 nan 8.240 nan 0.000 0.449 70 I N 3.629 124.255 120.570 0.093 0.000 2.359 70 I HA 0.607 4.777 4.170 -0.000 0.000 0.294 70 I C 0.750 176.911 176.117 0.074 0.000 0.987 70 I CA -0.568 60.738 61.300 0.008 0.000 1.225 70 I CB 1.627 39.620 38.000 -0.012 0.000 1.366 70 I HN 0.668 nan 8.210 nan 0.000 0.466 71 T N 2.330 116.967 114.554 0.137 0.000 2.883 71 T HA 0.919 5.268 4.350 -0.000 0.000 0.296 71 T C -0.787 174.091 174.700 0.296 0.000 1.117 71 T CA -0.878 61.328 62.100 0.177 0.000 1.006 71 T CB 2.232 71.182 68.868 0.137 0.000 1.191 71 T HN 0.769 nan 8.240 nan 0.000 0.508 72 A N 0.625 123.611 122.820 0.278 0.000 2.556 72 A HA 0.805 5.125 4.320 -0.000 0.000 0.294 72 A C -1.794 175.976 177.584 0.311 0.000 1.091 72 A CA -0.707 51.529 52.037 0.331 0.000 0.704 72 A CB 1.991 21.165 19.000 0.290 0.000 1.300 72 A HN 0.948 nan 8.150 nan 0.000 0.406 73 D N -0.035 120.562 120.400 0.329 0.000 2.855 73 D HA 0.373 5.013 4.640 -0.000 0.000 0.241 73 D C 0.315 176.722 176.300 0.177 0.000 1.277 73 D CA -0.279 53.864 54.000 0.238 0.000 0.918 73 D CB 1.485 42.432 40.800 0.246 0.000 1.462 73 D HN 0.492 nan 8.370 nan 0.000 0.559 74 E N 1.258 121.562 120.200 0.173 0.000 2.208 74 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 74 E C 1.456 178.070 176.600 0.024 0.000 0.988 74 E CA 0.419 56.903 56.400 0.139 0.000 0.828 74 E CB 0.234 30.025 29.700 0.152 0.000 0.763 74 E HN 0.398 nan 8.360 nan 0.000 0.478 75 S N 0.534 116.252 115.700 0.031 0.000 2.383 75 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 75 S C 2.056 176.637 174.600 -0.032 0.000 1.030 75 S CA 1.950 60.154 58.200 0.007 0.000 1.002 75 S CB -0.169 63.046 63.200 0.025 0.000 0.829 75 S HN 0.457 nan 8.310 nan 0.000 0.467 76 T N -2.907 111.612 114.554 -0.058 0.000 3.040 76 T HA 0.331 4.681 4.350 -0.000 0.000 0.266 76 T C 0.354 174.903 174.700 -0.253 0.000 1.005 76 T CA 0.225 62.263 62.100 -0.103 0.000 0.906 76 T CB -0.204 68.644 68.868 -0.034 0.000 1.082 76 T HN 0.301 nan 8.240 nan 0.000 0.531 77 N N 2.129 120.582 118.700 -0.411 0.000 2.754 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 77 N C -0.383 174.485 175.510 -1.070 0.000 1.093 77 N CA 1.421 53.863 53.050 -1.013 0.000 0.699 77 N CB -1.694 36.321 38.487 -0.787 0.000 1.016 77 N HN 0.950 nan 8.380 nan 0.000 0.552 78 T N -3.223 110.982 114.554 -0.581 0.000 2.863 78 T HA 0.872 5.222 4.350 -0.000 0.000 0.285 78 T C -0.058 174.507 174.700 -0.226 0.000 1.009 78 T CA -0.337 61.522 62.100 -0.401 0.000 0.989 78 T CB 2.658 71.275 68.868 -0.418 0.000 1.004 78 T HN 0.332 nan 8.240 nan 0.000 0.455 79 A N 1.977 124.709 122.820 -0.147 0.000 2.337 79 A HA 0.849 5.169 4.320 -0.000 0.000 0.331 79 A C -1.526 176.010 177.584 -0.080 0.000 1.137 79 A CA -0.934 51.142 52.037 0.064 0.000 0.807 79 A CB 0.800 19.990 19.000 0.318 0.000 1.250 79 A HN 0.842 nan 8.150 nan 0.000 0.468 80 Y N 0.127 120.635 120.300 0.347 0.000 2.576 80 Y HA 0.743 5.293 4.550 -0.000 0.000 0.346 80 Y C -0.039 175.764 175.900 -0.163 0.000 1.018 80 Y CA -0.908 57.276 58.100 0.140 0.000 1.050 80 Y CB 2.294 40.779 38.460 0.041 0.000 1.280 80 Y HN 0.585 nan 8.280 nan 0.000 0.474 81 M N 2.433 121.830 119.600 -0.339 0.000 2.238 81 M HA 0.272 4.752 4.480 -0.000 0.000 0.278 81 M C -1.909 174.129 176.300 -0.435 0.000 1.040 81 M CA -0.253 54.627 55.300 -0.701 0.000 0.969 81 M CB 2.160 33.693 32.600 -1.779 0.000 1.694 81 M HN 0.949 nan 8.290 nan 0.000 0.472 82 E N 4.950 124.976 120.200 -0.291 0.000 2.158 82 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 82 E C -1.722 174.756 176.600 -0.203 0.000 0.911 82 E CA -0.554 55.718 56.400 -0.213 0.000 0.767 82 E CB 1.692 31.306 29.700 -0.144 0.000 1.120 82 E HN 0.723 nan 8.360 nan 0.000 0.405 83 L N 3.306 124.410 121.223 -0.198 0.000 2.287 83 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 83 L C 0.054 176.862 176.870 -0.103 0.000 1.022 83 L CA -0.465 54.282 54.840 -0.155 0.000 0.814 83 L CB 1.725 43.663 42.059 -0.201 0.000 1.217 83 L HN 0.407 nan 8.230 nan 0.000 0.420 84 S N 1.316 116.969 115.700 -0.077 0.000 2.638 84 S HA 0.479 4.949 4.470 -0.000 0.000 0.298 84 S C 0.192 174.766 174.600 -0.043 0.000 1.111 84 S CA -0.368 57.795 58.200 -0.062 0.000 1.027 84 S CB 1.324 64.484 63.200 -0.068 0.000 1.064 84 S HN 0.663 nan 8.310 nan 0.000 0.525 85 S N 1.429 117.107 115.700 -0.037 0.000 3.524 85 S HA -0.138 4.332 4.470 -0.000 0.000 0.377 85 S C -0.227 174.364 174.600 -0.016 0.000 0.949 85 S CA -0.005 58.179 58.200 -0.027 0.000 1.264 85 S CB -1.797 61.386 63.200 -0.029 0.000 0.918 85 S HN 0.652 nan 8.310 nan 0.000 0.517 86 L N 1.908 123.124 121.223 -0.012 0.000 2.490 86 L HA 0.353 4.692 4.340 -0.000 0.000 0.274 86 L C 1.132 178.008 176.870 0.010 0.000 1.201 86 L CA 1.095 55.937 54.840 0.002 0.000 0.869 86 L CB 0.085 42.146 42.059 0.004 0.000 1.123 86 L HN 0.704 nan 8.230 nan 0.000 0.484 87 R N 1.057 121.570 120.500 0.022 0.000 3.045 87 R HA 0.561 4.901 4.340 -0.000 0.000 0.245 87 R C 0.717 177.040 176.300 0.038 0.000 1.333 87 R CA -0.633 55.480 56.100 0.021 0.000 1.036 87 R CB 0.612 30.919 30.300 0.011 0.000 1.340 87 R HN 0.292 nan 8.270 nan 0.000 0.488 88 S N 0.279 115.998 115.700 0.032 0.000 2.353 88 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 88 S C 1.209 175.845 174.600 0.059 0.000 1.035 88 S CA 1.962 60.188 58.200 0.043 0.000 1.025 88 S CB -0.407 62.809 63.200 0.027 0.000 0.902 88 S HN 0.627 nan 8.310 nan 0.000 0.440 89 E N 1.187 121.416 120.200 0.048 0.000 2.455 89 E HA -0.094 4.255 4.350 -0.000 0.000 0.202 89 E C 0.878 177.530 176.600 0.086 0.000 1.045 89 E CA 0.650 57.083 56.400 0.055 0.000 0.872 89 E CB -0.141 29.579 29.700 0.034 0.000 0.792 89 E HN 0.374 nan 8.360 nan 0.000 0.542 90 D N -0.464 119.999 120.400 0.105 0.000 2.339 90 D HA -0.003 4.637 4.640 -0.000 0.000 0.217 90 D C -0.180 176.249 176.300 0.214 0.000 1.050 90 D CA 0.334 54.434 54.000 0.167 0.000 0.856 90 D CB 0.191 41.075 40.800 0.139 0.000 0.922 90 D HN 0.004 nan 8.370 nan 0.000 0.518 91 T N 1.505 116.153 114.554 0.156 0.000 2.751 91 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 91 T C 0.197 174.976 174.700 0.133 0.000 0.919 91 T CA -0.064 62.131 62.100 0.158 0.000 1.136 91 T CB 0.876 69.820 68.868 0.127 0.000 0.875 91 T HN 0.101 nan 8.240 nan 0.000 0.532 92 A N 3.348 126.262 122.820 0.158 0.000 2.511 92 A HA 0.710 5.030 4.320 -0.000 0.000 0.293 92 A C -1.117 176.444 177.584 -0.038 0.000 1.098 92 A CA -0.738 51.286 52.037 -0.021 0.000 0.643 92 A CB 0.870 19.718 19.000 -0.254 0.000 1.302 92 A HN 0.536 nan 8.150 nan 0.000 0.446 93 V N 0.323 120.115 119.914 -0.203 0.000 2.539 93 V HA 0.572 4.692 4.120 -0.000 0.000 0.292 93 V C -1.244 174.585 176.094 -0.442 0.000 1.045 93 V CA -0.075 62.103 62.300 -0.203 0.000 0.945 93 V CB 1.113 32.807 31.823 -0.216 0.000 0.993 93 V HN 0.689 nan 8.190 nan 0.000 0.464 94 Y N 3.138 123.315 120.300 -0.205 0.000 2.373 94 Y HA 0.638 5.188 4.550 -0.000 0.000 0.336 94 Y C -0.660 175.182 175.900 -0.096 0.000 0.979 94 Y CA -0.650 57.426 58.100 -0.039 0.000 1.080 94 Y CB 1.722 40.240 38.460 0.096 0.000 1.190 94 Y HN 0.521 nan 8.280 nan 0.000 0.446 95 Y N 1.303 121.826 120.300 0.371 0.000 2.509 95 Y HA 0.590 5.140 4.550 -0.000 0.000 0.341 95 Y C 0.080 175.979 175.900 -0.000 0.000 1.038 95 Y CA -1.488 56.757 58.100 0.242 0.000 1.089 95 Y CB 1.372 40.027 38.460 0.326 0.000 1.241 95 Y HN 0.684 nan 8.280 nan 0.000 0.468 96 c N 0.668 119.150 118.600 -0.197 0.000 2.341 96 c HA 0.984 5.553 4.570 -0.000 0.000 0.338 96 c C 0.053 173.830 174.090 -0.522 0.000 1.257 96 c CA -0.801 55.046 56.329 -0.804 0.000 1.883 96 c CB -0.283 41.537 42.510 -1.149 0.000 2.334 96 c HN 0.951 nan 8.230 nan 0.000 0.524 97 A N 3.115 125.502 122.820 -0.723 0.000 2.401 97 A HA 0.875 5.195 4.320 -0.000 0.000 0.310 97 A C -0.304 176.945 177.584 -0.559 0.000 1.075 97 A CA -0.735 50.759 52.037 -0.906 0.000 0.746 97 A CB 1.073 19.015 19.000 -1.763 0.000 1.277 97 A HN 1.074 nan 8.150 nan 0.000 0.425 98 R N 1.433 121.710 120.500 -0.371 0.000 2.349 98 R HA 0.569 4.908 4.340 -0.000 0.000 0.299 98 R C 0.505 176.805 176.300 -0.001 0.000 1.027 98 R CA 0.603 56.617 56.100 -0.144 0.000 0.958 98 R CB 0.901 31.115 30.300 -0.142 0.000 1.047 98 R HN 0.901 nan 8.270 nan 0.000 0.468 99 G N 0.522 109.394 108.800 0.121 0.000 2.535 99 G HA2 0.425 4.385 3.960 -0.000 0.000 0.282 99 G HA3 0.425 4.385 3.960 -0.000 0.000 0.282 99 G C 0.345 175.301 174.900 0.093 0.000 1.350 99 G CA -0.618 44.617 45.100 0.224 0.000 1.039 99 G HN 1.245 nan 8.290 nan 0.000 0.509 100 G N -2.718 106.149 108.800 0.111 0.000 2.154 100 G HA2 0.413 4.372 3.960 -0.000 0.000 0.186 100 G HA3 0.413 4.372 3.960 -0.000 0.000 0.186 100 G C 0.761 175.661 174.900 -0.000 0.000 1.000 100 G CA 0.698 45.866 45.100 0.113 0.000 0.664 100 G HN 2.410 nan 8.290 nan 0.000 0.513 101 G N -1.959 106.792 108.800 -0.081 0.000 2.470 101 G HA2 0.473 4.433 3.960 -0.000 0.000 0.145 101 G HA3 0.473 4.433 3.960 -0.000 0.000 0.145 101 G C -0.403 174.333 174.900 -0.274 0.000 1.223 101 G CA 0.503 45.514 45.100 -0.148 0.000 1.058 101 G HN 1.381 nan 8.290 nan 0.000 0.469 102 V N 1.318 121.066 119.914 -0.277 0.000 2.732 102 V HA 0.544 4.664 4.120 -0.000 0.000 0.297 102 V C 0.209 176.104 176.094 -0.331 0.000 1.060 102 V CA -0.581 61.480 62.300 -0.398 0.000 1.038 102 V CB 0.793 32.459 31.823 -0.260 0.000 1.003 102 V HN 0.457 nan 8.190 nan 0.000 0.481 103 F N 2.334 122.146 119.950 -0.229 0.000 2.578 103 F HA 0.181 4.708 4.527 -0.000 0.000 0.381 103 F C 1.147 176.838 175.800 -0.183 0.000 1.069 103 F CA -0.098 57.704 58.000 -0.331 0.000 1.231 103 F CB -0.158 38.505 39.000 -0.562 0.000 1.086 103 F HN 0.588 nan 8.300 nan 0.000 0.564 104 D N 1.410 121.707 120.400 -0.171 0.000 2.504 104 D HA 0.021 4.660 4.640 -0.000 0.000 0.276 104 D C -0.543 175.525 176.300 -0.387 0.000 1.073 104 D CA 0.589 54.370 54.000 -0.366 0.000 0.905 104 D CB 0.286 40.608 40.800 -0.796 0.000 1.350 104 D HN 0.386 nan 8.370 nan 0.000 0.496 105 Y N -0.565 119.711 120.300 -0.040 0.000 2.352 105 Y HA 0.502 5.052 4.550 -0.000 0.000 0.339 105 Y C -0.597 175.224 175.900 -0.131 0.000 0.992 105 Y CA -1.147 56.951 58.100 -0.002 0.000 1.100 105 Y CB 1.238 39.632 38.460 -0.109 0.000 1.192 105 Y HN -0.204 nan 8.280 nan 0.000 0.458 106 W N 0.445 121.776 121.300 0.053 0.000 2.962 106 W HA 0.701 5.361 4.660 -0.000 0.000 0.341 106 W C 0.224 176.765 176.519 0.037 0.000 1.155 106 W CA -1.315 56.020 57.345 -0.018 0.000 1.165 106 W CB 1.331 30.729 29.460 -0.104 0.000 1.435 106 W HN 0.699 nan 8.180 nan 0.000 0.546 107 G N 0.330 109.309 108.800 0.297 0.000 2.588 107 G HA2 0.335 4.295 3.960 -0.000 0.000 0.281 107 G HA3 0.335 4.295 3.960 -0.000 0.000 0.281 107 G C 0.147 175.251 174.900 0.340 0.000 1.236 107 G CA -0.325 44.923 45.100 0.247 0.000 0.969 107 G HN 0.514 nan 8.290 nan 0.000 0.504 108 Q N -0.575 119.370 119.800 0.242 0.000 2.083 108 Q HA 0.395 4.735 4.340 -0.000 0.000 0.198 108 Q C 1.209 177.369 176.000 0.267 0.000 0.969 108 Q CA 0.921 56.863 55.803 0.232 0.000 0.838 108 Q CB -0.211 28.606 28.738 0.132 0.000 0.900 108 Q HN 1.255 nan 8.270 nan 0.000 0.436 109 G N -1.385 107.491 108.800 0.126 0.000 2.362 109 G HA2 0.227 4.186 3.960 -0.000 0.000 0.656 109 G HA3 0.227 4.186 3.960 -0.000 0.000 0.656 109 G C -1.144 173.732 174.900 -0.040 0.000 1.376 109 G CA -0.602 44.411 45.100 -0.145 0.000 0.971 109 G HN -0.006 nan 8.290 nan 0.000 0.636 110 T N 1.104 115.634 114.554 -0.041 0.000 3.031 110 T HA 0.529 4.879 4.350 -0.000 0.000 0.305 110 T C 0.033 174.783 174.700 0.083 0.000 0.985 110 T CA -0.502 61.630 62.100 0.052 0.000 1.008 110 T CB 1.448 70.380 68.868 0.106 0.000 1.005 110 T HN 0.643 nan 8.240 nan 0.000 0.444 111 L N 3.898 125.155 121.223 0.057 0.000 2.367 111 L HA 0.576 4.915 4.340 -0.000 0.000 0.275 111 L C -0.736 176.195 176.870 0.102 0.000 1.129 111 L CA -0.361 54.524 54.840 0.075 0.000 0.839 111 L CB 0.740 42.820 42.059 0.036 0.000 1.133 111 L HN 0.400 nan 8.230 nan 0.000 0.453 112 V N 2.964 122.972 119.914 0.157 0.000 2.419 112 V HA 0.256 4.376 4.120 -0.000 0.000 0.287 112 V C -0.044 176.134 176.094 0.140 0.000 1.017 112 V CA -0.627 61.750 62.300 0.130 0.000 0.844 112 V CB 1.792 33.678 31.823 0.106 0.000 1.011 112 V HN 0.840 nan 8.190 nan 0.000 0.429 113 T N 2.001 116.622 114.554 0.112 0.000 2.795 113 T HA 0.757 5.107 4.350 -0.000 0.000 0.282 113 T C -0.527 174.258 174.700 0.142 0.000 0.980 113 T CA -0.723 61.458 62.100 0.134 0.000 1.012 113 T CB 1.723 70.675 68.868 0.141 0.000 0.936 113 T HN 0.247 nan 8.240 nan 0.000 0.457 114 V N 2.647 122.644 119.914 0.138 0.000 2.378 114 V HA 0.778 4.898 4.120 -0.000 0.000 0.288 114 V C 0.075 176.235 176.094 0.110 0.000 1.016 114 V CA -0.580 61.789 62.300 0.114 0.000 0.840 114 V CB 0.892 32.763 31.823 0.079 0.000 0.994 114 V HN 1.132 nan 8.190 nan 0.000 0.431 115 S N 2.491 118.256 115.700 0.109 0.000 2.596 115 S HA 0.460 4.930 4.470 -0.000 0.000 0.270 115 S C 0.855 175.432 174.600 -0.039 0.000 1.155 115 S CA 0.208 58.422 58.200 0.023 0.000 0.827 115 S CB 2.213 65.414 63.200 0.001 0.000 1.130 115 S HN 0.957 nan 8.310 nan 0.000 0.467 116 S N 1.473 117.105 115.700 -0.112 0.000 2.528 116 S HA 0.406 4.876 4.470 -0.000 0.000 0.219 116 S C 0.938 175.416 174.600 -0.203 0.000 0.985 116 S CA 0.323 58.453 58.200 -0.116 0.000 0.914 116 S CB -0.448 62.696 63.200 -0.094 0.000 0.776 116 S HN 1.153 nan 8.310 nan 0.000 0.526 117 A N 1.522 124.093 122.820 -0.415 0.000 2.507 117 A HA 0.563 4.883 4.320 -0.000 0.000 0.235 117 A C 0.395 177.712 177.584 -0.446 0.000 1.070 117 A CA -0.138 51.520 52.037 -0.632 0.000 0.768 117 A CB 0.130 18.354 19.000 -1.293 0.000 1.011 117 A HN 0.386 nan 8.150 nan 0.000 0.502 118 S N -0.388 115.183 115.700 -0.215 0.000 2.568 118 S HA 0.536 5.006 4.470 -0.000 0.000 0.302 118 S C 0.034 174.759 174.600 0.209 0.000 1.082 118 S CA -0.528 57.700 58.200 0.047 0.000 1.009 118 S CB 1.435 64.648 63.200 0.022 0.000 1.069 118 S HN 0.821 nan 8.310 nan 0.000 0.500 119 T N 3.067 117.788 114.554 0.278 0.000 2.903 119 T HA 0.069 4.418 4.350 -0.000 0.000 0.299 119 T C -0.032 174.764 174.700 0.159 0.000 1.041 119 T CA 0.741 62.995 62.100 0.257 0.000 1.138 119 T CB -0.169 68.786 68.868 0.146 0.000 1.040 119 T HN 0.465 nan 8.240 nan 0.000 0.524 120 K N 0.869 121.362 120.400 0.155 0.000 2.527 120 K HA 0.547 4.866 4.320 -0.000 0.000 0.260 120 K C 0.031 176.604 176.600 -0.046 0.000 0.937 120 K CA -0.758 55.572 56.287 0.072 0.000 0.826 120 K CB 1.845 34.417 32.500 0.119 0.000 1.359 120 K HN 0.728 nan 8.250 nan 0.000 0.434 121 G N 2.437 111.174 108.800 -0.104 0.000 2.537 121 G HA2 0.465 4.425 3.960 -0.000 0.000 0.273 121 G HA3 0.465 4.425 3.960 -0.000 0.000 0.273 121 G C -2.518 172.360 174.900 -0.038 0.000 1.189 121 G CA -1.047 43.932 45.100 -0.202 0.000 0.881 121 G HN 0.391 nan 8.290 nan 0.000 0.535 122 P HA 0.327 nan 4.420 nan 0.000 0.282 122 P C -0.733 176.526 177.300 -0.067 0.000 1.259 122 P CA -0.487 62.627 63.100 0.024 0.000 0.826 122 P CB 1.902 33.572 31.700 -0.050 0.000 1.064 123 S N 0.785 116.419 115.700 -0.111 0.000 2.498 123 S HA 0.451 4.921 4.470 -0.000 0.000 0.317 123 S C -0.817 173.438 174.600 -0.575 0.000 1.090 123 S CA -0.627 57.388 58.200 -0.309 0.000 1.089 123 S CB 0.084 63.120 63.200 -0.274 0.000 0.997 123 S HN 0.158 nan 8.310 nan 0.000 0.470 124 V N 6.765 126.333 119.914 -0.577 0.000 2.347 124 V HA 0.532 4.652 4.120 -0.000 0.000 0.280 124 V C -0.827 174.978 176.094 -0.482 0.000 1.021 124 V CA -0.494 61.535 62.300 -0.451 0.000 0.847 124 V CB 0.349 32.044 31.823 -0.214 0.000 0.990 124 V HN 0.835 nan 8.190 nan 0.000 0.444 125 F N 6.214 126.189 119.950 0.042 0.000 2.492 125 F HA 0.648 5.175 4.527 0.000 0.000 0.327 125 F C -1.995 173.841 175.800 0.060 0.000 1.079 125 F CA -2.615 55.413 58.000 0.046 0.000 0.967 125 F CB 2.159 41.187 39.000 0.046 0.000 1.169 125 F HN 0.304 nan 8.300 nan 0.000 0.472 126 P HA 0.207 nan 4.420 nan 0.000 0.278 126 P C -1.201 176.203 177.300 0.174 0.000 1.258 126 P CA -0.415 62.801 63.100 0.192 0.000 0.811 126 P CB 1.370 33.169 31.700 0.164 0.000 1.063 127 L N 1.031 122.351 121.223 0.161 0.000 2.295 127 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 127 L C 0.689 177.612 176.870 0.089 0.000 1.018 127 L CA -1.172 53.738 54.840 0.117 0.000 0.841 127 L CB -0.040 42.088 42.059 0.115 0.000 1.218 127 L HN 0.450 nan 8.230 nan 0.000 0.424 128 A N 6.163 129.025 122.820 0.069 0.000 2.511 128 A HA 0.530 4.850 4.320 -0.000 0.000 0.242 128 A C -1.690 175.914 177.584 0.032 0.000 1.069 128 A CA -0.488 51.581 52.037 0.054 0.000 0.763 128 A CB -0.649 18.377 19.000 0.044 0.000 1.001 128 A HN 0.588 nan 8.150 nan 0.000 0.498 133 S N 0.681 116.390 115.700 0.015 0.000 2.564 133 S HA 0.091 4.561 4.470 -0.000 0.000 0.263 133 S C 0.443 175.051 174.600 0.014 0.000 1.378 133 S CA 2.320 60.530 58.200 0.017 0.000 0.996 133 S CB 0.162 63.377 63.200 0.025 0.000 0.881 133 S HN 0.445 nan 8.310 nan 0.000 0.555 134 T N -0.008 114.554 114.554 0.013 0.000 6.037 134 T HA -0.151 4.199 4.350 -0.000 0.000 0.275 134 T C 0.245 174.950 174.700 0.008 0.000 2.190 134 T CA 0.953 63.060 62.100 0.010 0.000 3.731 134 T CB -2.054 66.820 68.868 0.010 0.000 0.750 134 T HN 1.140 nan 8.240 nan 0.000 0.784 135 S N 0.655 116.360 115.700 0.007 0.000 2.718 135 S HA 0.820 5.289 4.470 -0.000 0.000 0.292 135 S C 1.207 175.810 174.600 0.004 0.000 1.125 135 S CA -0.194 58.009 58.200 0.005 0.000 1.013 135 S CB 1.298 64.500 63.200 0.004 0.000 1.192 135 S HN 0.715 nan 8.310 nan 0.000 0.535 136 G N -0.399 108.403 108.800 0.003 0.000 2.679 136 G HA2 0.511 4.471 3.960 -0.000 0.000 0.202 136 G HA3 0.511 4.471 3.960 -0.000 0.000 0.202 136 G C 0.746 175.646 174.900 0.000 0.000 1.566 136 G CA -0.293 44.808 45.100 0.002 0.000 1.074 136 G HN 1.918 nan 8.290 nan 0.000 0.564 137 G N -2.134 106.666 108.800 -0.001 0.000 2.901 137 G HA2 0.264 4.224 3.960 -0.000 0.000 0.654 137 G HA3 0.264 4.224 3.960 -0.000 0.000 0.654 137 G C 0.148 175.044 174.900 -0.007 0.000 1.550 137 G CA 0.403 45.501 45.100 -0.004 0.000 0.978 137 G HN 1.753 nan 8.290 nan 0.000 0.566 138 T N -1.180 113.367 114.554 -0.012 0.000 2.928 138 T HA 0.902 5.252 4.350 -0.000 0.000 0.284 138 T C 0.415 175.098 174.700 -0.029 0.000 1.008 138 T CA 0.487 62.574 62.100 -0.022 0.000 1.057 138 T CB 2.061 70.914 68.868 -0.025 0.000 1.018 138 T HN 2.293 nan 8.240 nan 0.000 0.493 139 A N 0.964 123.755 122.820 -0.047 0.000 2.356 139 A HA 0.907 5.226 4.320 -0.000 0.000 0.323 139 A C -0.170 177.358 177.584 -0.094 0.000 1.119 139 A CA -0.944 51.059 52.037 -0.058 0.000 0.790 139 A CB 1.152 20.119 19.000 -0.054 0.000 1.273 139 A HN 1.458 nan 8.150 nan 0.000 0.452 140 A N 1.088 123.859 122.820 -0.082 0.000 2.350 140 A HA 0.808 5.127 4.320 -0.000 0.000 0.324 140 A C -0.589 176.930 177.584 -0.108 0.000 1.118 140 A CA -0.475 51.503 52.037 -0.099 0.000 0.783 140 A CB 0.622 19.597 19.000 -0.042 0.000 1.236 140 A HN 1.948 nan 8.150 nan 0.000 0.457 141 L N -0.139 120.984 121.223 -0.168 0.000 2.518 141 L HA 1.041 5.381 4.340 -0.000 0.000 0.257 141 L C -0.263 176.549 176.870 -0.097 0.000 0.980 141 L CA -0.493 54.274 54.840 -0.123 0.000 0.837 141 L CB 1.878 43.833 42.059 -0.174 0.000 1.410 141 L HN 1.153 nan 8.230 nan 0.000 0.410 142 G N 0.087 108.954 108.800 0.112 0.000 2.554 142 G HA2 0.580 4.540 3.960 -0.000 0.000 0.306 142 G HA3 0.580 4.540 3.960 -0.000 0.000 0.306 142 G C -1.931 173.217 174.900 0.413 0.000 1.320 142 G CA -0.566 44.747 45.100 0.355 0.000 0.800 142 G HN 0.794 nan 8.290 nan 0.000 0.481 143 c N -0.460 118.379 118.600 0.398 0.000 2.456 143 c HA 0.746 5.316 4.570 -0.000 0.000 0.325 143 c C -0.380 173.809 174.090 0.164 0.000 1.217 143 c CA -0.500 55.949 56.329 0.200 0.000 1.687 143 c CB 0.696 43.223 42.510 0.028 0.000 2.270 143 c HN 0.728 nan 8.230 nan 0.000 0.499 144 L N 4.081 125.389 121.223 0.142 0.000 2.294 144 L HA 0.649 4.989 4.340 -0.000 0.000 0.283 144 L C -0.633 176.286 176.870 0.082 0.000 1.015 144 L CA 0.146 55.071 54.840 0.142 0.000 0.831 144 L CB 1.028 43.202 42.059 0.192 0.000 1.217 144 L HN 0.524 nan 8.230 nan 0.000 0.420 145 V N 5.776 125.736 119.914 0.078 0.000 2.348 145 V HA 0.427 4.547 4.120 -0.000 0.000 0.270 145 V C 0.151 176.343 176.094 0.163 0.000 1.037 145 V CA -0.481 61.843 62.300 0.040 0.000 0.872 145 V CB 0.952 32.764 31.823 -0.018 0.000 1.002 145 V HN 0.740 nan 8.190 nan 0.000 0.464 146 K N 2.944 123.419 120.400 0.125 0.000 2.318 146 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 146 K C -0.943 175.801 176.600 0.240 0.000 0.942 146 K CA -0.664 55.745 56.287 0.202 0.000 0.808 146 K CB 1.191 33.806 32.500 0.192 0.000 1.189 146 K HN 0.662 nan 8.250 nan 0.000 0.428 147 D N 2.300 122.840 120.400 0.234 0.000 3.508 147 D HA -0.231 4.409 4.640 -0.000 0.000 0.232 147 D C -1.362 175.105 176.300 0.278 0.000 1.131 147 D CA 1.416 55.521 54.000 0.175 0.000 1.040 147 D CB -0.923 39.951 40.800 0.122 0.000 0.879 147 D HN 0.519 nan 8.370 nan 0.000 0.407 148 Y N -0.692 119.724 120.300 0.194 0.000 2.655 148 Y HA 0.799 5.349 4.550 -0.001 0.000 0.336 148 Y C -1.578 174.587 175.900 0.442 0.000 1.154 148 Y CA -1.675 56.585 58.100 0.268 0.000 1.055 148 Y CB 1.589 40.235 38.460 0.310 0.000 1.295 148 Y HN 0.055 nan 8.280 nan 0.000 0.465 149 F N 2.764 122.948 119.950 0.389 0.000 2.652 149 F HA 0.683 5.210 4.527 -0.000 0.000 0.320 149 F C -3.192 172.831 175.800 0.371 0.000 1.115 149 F CA -1.626 56.564 58.000 0.317 0.000 1.053 149 F CB 2.195 41.267 39.000 0.119 0.000 1.297 149 F HN 0.471 nan 8.300 nan 0.000 0.471 150 P HA 0.372 nan 4.420 nan 0.000 0.314 150 P C -1.134 176.095 177.300 -0.118 0.000 1.306 150 P CA -0.350 62.369 63.100 -0.634 0.000 0.782 150 P CB 1.274 32.393 31.700 -0.967 0.000 1.337 151 E N 0.074 120.138 120.200 -0.226 0.000 2.392 151 E HA 0.243 4.593 4.350 -0.000 0.000 0.256 151 E C -1.710 174.771 176.600 -0.199 0.000 1.145 151 E CA -1.128 55.152 56.400 -0.200 0.000 0.929 151 E CB -0.407 29.097 29.700 -0.326 0.000 0.998 151 E HN 0.458 nan 8.360 nan 0.000 0.442 152 P HA 0.353 nan 4.420 nan 0.000 0.292 152 P C -1.161 175.947 177.300 -0.319 0.000 1.304 152 P CA -0.561 62.420 63.100 -0.198 0.000 0.848 152 P CB 1.076 32.689 31.700 -0.146 0.000 1.260 153 V N -0.233 119.518 119.914 -0.272 0.000 2.735 153 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 153 V C 0.010 175.989 176.094 -0.193 0.000 1.061 153 V CA -0.455 61.644 62.300 -0.335 0.000 0.913 153 V CB 2.085 33.616 31.823 -0.487 0.000 1.005 153 V HN 0.850 nan 8.190 nan 0.000 0.428 154 T N 1.214 115.667 114.554 -0.169 0.000 2.855 154 T HA 0.848 5.197 4.350 -0.000 0.000 0.281 154 T C -0.816 173.807 174.700 -0.128 0.000 1.007 154 T CA -0.716 61.312 62.100 -0.119 0.000 1.009 154 T CB 1.690 70.501 68.868 -0.096 0.000 0.983 154 T HN 0.389 nan 8.240 nan 0.000 0.455 155 V N 1.810 121.657 119.914 -0.111 0.000 2.638 155 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 155 V C -0.197 175.806 176.094 -0.152 0.000 1.052 155 V CA -0.788 61.416 62.300 -0.160 0.000 0.885 155 V CB 1.804 33.541 31.823 -0.143 0.000 0.999 155 V HN 1.143 nan 8.190 nan 0.000 0.424 156 S N 3.089 118.645 115.700 -0.240 0.000 2.569 156 S HA 0.777 5.247 4.470 -0.000 0.000 0.280 156 S C -2.107 172.316 174.600 -0.294 0.000 1.111 156 S CA -0.502 57.605 58.200 -0.155 0.000 0.887 156 S CB 1.449 64.600 63.200 -0.080 0.000 1.095 156 S HN 0.576 nan 8.310 nan 0.000 0.476 157 W N 2.636 123.947 121.300 0.018 0.000 2.475 157 W HA 0.483 5.143 4.660 -0.001 0.000 0.317 157 W C 0.293 176.840 176.519 0.046 0.000 1.046 157 W CA -0.370 57.001 57.345 0.043 0.000 1.215 157 W CB 0.883 30.375 29.460 0.053 0.000 1.335 157 W HN 0.805 nan 8.180 nan 0.000 0.471 158 N N 2.352 121.224 118.700 0.287 0.000 2.714 158 N HA -0.235 4.504 4.740 -0.000 0.000 0.252 158 N C -0.006 175.558 175.510 0.091 0.000 1.014 158 N CA 1.699 54.850 53.050 0.168 0.000 0.735 158 N CB -1.584 37.008 38.487 0.175 0.000 0.924 158 N HN 0.540 nan 8.380 nan 0.000 0.540 159 S N -2.023 113.706 115.700 0.048 0.000 3.559 159 S HA -0.132 4.337 4.470 -0.000 0.000 0.369 159 S C 1.290 175.910 174.600 0.034 0.000 0.987 159 S CA 1.784 59.997 58.200 0.021 0.000 1.187 159 S CB -1.619 61.587 63.200 0.011 0.000 0.914 159 S HN 1.504 nan 8.310 nan 0.000 0.480 160 G N -0.669 108.165 108.800 0.055 0.000 2.153 160 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.252 160 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.252 160 G C 0.884 175.821 174.900 0.061 0.000 0.994 160 G CA 0.930 46.064 45.100 0.057 0.000 0.698 160 G HN 1.605 nan 8.290 nan 0.000 0.521 161 A N -0.638 122.228 122.820 0.078 0.000 1.872 161 A HA 0.505 4.825 4.320 -0.000 0.000 0.214 161 A C 1.369 178.995 177.584 0.070 0.000 1.187 161 A CA 1.784 53.860 52.037 0.065 0.000 0.614 161 A CB -0.160 18.878 19.000 0.062 0.000 0.826 161 A HN 1.532 nan 8.150 nan 0.000 0.442 162 L N -1.415 119.873 121.223 0.108 0.000 2.322 162 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 162 L C -0.006 176.914 176.870 0.083 0.000 1.014 162 L CA 0.450 55.341 54.840 0.086 0.000 0.815 162 L CB 0.051 42.166 42.059 0.093 0.000 1.247 162 L HN 0.250 nan 8.230 nan 0.000 0.421 163 T N -1.708 112.866 114.554 0.034 0.000 2.958 163 T HA 0.116 4.465 4.350 -0.000 0.000 0.256 163 T C 0.869 175.544 174.700 -0.041 0.000 0.983 163 T CA 0.351 62.459 62.100 0.014 0.000 0.924 163 T CB -0.089 68.785 68.868 0.011 0.000 1.136 163 T HN 0.605 nan 8.240 nan 0.000 0.506 164 S N 1.416 117.090 115.700 -0.044 0.000 2.498 164 S HA 0.439 4.909 4.470 -0.000 0.000 0.281 164 S C 1.456 175.987 174.600 -0.116 0.000 1.265 164 S CA 0.641 58.800 58.200 -0.069 0.000 1.071 164 S CB -0.644 62.530 63.200 -0.043 0.000 0.894 164 S HN 1.348 nan 8.310 nan 0.000 0.491 165 G N 3.300 112.008 108.800 -0.153 0.000 2.225 165 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.264 165 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.264 165 G C -0.133 174.598 174.900 -0.281 0.000 1.060 165 G CA 0.134 45.115 45.100 -0.198 0.000 0.833 165 G HN 0.958 nan 8.290 nan 0.000 0.498 166 V N 1.242 120.954 119.914 -0.337 0.000 2.547 166 V HA 0.690 4.810 4.120 -0.000 0.000 0.299 166 V C -0.044 175.791 176.094 -0.432 0.000 1.040 166 V CA -0.965 61.168 62.300 -0.279 0.000 0.913 166 V CB 1.879 33.642 31.823 -0.100 0.000 0.992 166 V HN 0.393 nan 8.190 nan 0.000 0.449 167 H N 1.725 120.778 119.070 -0.029 0.000 2.924 167 H HA 0.436 4.991 4.556 -0.000 0.000 0.333 167 H C -0.724 174.546 175.328 -0.097 0.000 0.979 167 H CA -0.381 55.589 56.048 -0.131 0.000 1.326 167 H CB 2.143 31.781 29.762 -0.206 0.000 1.600 167 H HN 0.602 nan 8.280 nan 0.000 0.520 168 T N 4.546 119.087 114.554 -0.021 0.000 2.779 168 T HA 0.374 4.724 4.350 -0.000 0.000 0.280 168 T C 0.165 174.810 174.700 -0.093 0.000 0.987 168 T CA -0.507 61.617 62.100 0.040 0.000 0.966 168 T CB 0.579 69.489 68.868 0.069 0.000 0.933 168 T HN 0.153 nan 8.240 nan 0.000 0.442 169 F N 2.944 122.952 119.950 0.098 0.000 2.379 169 F HA 0.454 4.981 4.527 -0.000 0.000 0.332 169 F C -1.696 174.141 175.800 0.062 0.000 1.096 169 F CA -2.354 55.691 58.000 0.074 0.000 1.105 169 F CB 0.282 39.325 39.000 0.071 0.000 1.189 169 F HN 0.343 nan 8.300 nan 0.000 0.515 170 P HA 0.183 nan 4.420 nan 0.000 0.269 170 P C -0.940 176.459 177.300 0.164 0.000 1.209 170 P CA -0.292 62.894 63.100 0.144 0.000 0.776 170 P CB 0.469 32.238 31.700 0.115 0.000 0.876 171 A N 2.370 125.258 122.820 0.113 0.000 2.351 171 A HA 0.495 4.814 4.320 -0.000 0.000 0.257 171 A C 0.107 177.792 177.584 0.168 0.000 1.087 171 A CA -0.304 51.816 52.037 0.138 0.000 0.798 171 A CB 0.058 19.085 19.000 0.047 0.000 1.033 171 A HN 0.462 nan 8.150 nan 0.000 0.488 172 V N -0.014 120.030 119.914 0.217 0.000 2.715 172 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 172 V C -0.377 175.864 176.094 0.245 0.000 1.054 172 V CA -1.002 61.418 62.300 0.200 0.000 0.928 172 V CB 1.362 33.252 31.823 0.111 0.000 1.007 172 V HN 0.859 nan 8.190 nan 0.000 0.437 173 L N 2.948 124.259 121.223 0.148 0.000 2.260 173 L HA 0.599 4.939 4.340 -0.000 0.000 0.289 173 L C 0.132 176.955 176.870 -0.078 0.000 1.057 173 L CA 0.391 55.186 54.840 -0.075 0.000 0.811 173 L CB 1.006 43.033 42.059 -0.053 0.000 1.184 173 L HN 0.961 nan 8.230 nan 0.000 0.429 174 Q N 1.460 121.182 119.800 -0.129 0.000 2.237 174 Q HA 0.303 4.643 4.340 -0.000 0.000 0.219 174 Q C 1.165 177.105 176.000 -0.099 0.000 0.999 174 Q CA 0.631 56.385 55.803 -0.082 0.000 0.959 174 Q CB 1.696 30.398 28.738 -0.061 0.000 1.173 174 Q HN 0.764 nan 8.270 nan 0.000 0.527 175 S N -0.878 114.782 115.700 -0.067 0.000 2.423 175 S HA -0.095 4.374 4.470 -0.000 0.000 0.231 175 S C 1.723 176.274 174.600 -0.082 0.000 1.014 175 S CA 1.118 59.279 58.200 -0.066 0.000 0.965 175 S CB -0.181 62.993 63.200 -0.043 0.000 0.785 175 S HN 0.487 nan 8.310 nan 0.000 0.495 176 S N 1.126 116.776 115.700 -0.084 0.000 2.400 176 S HA 0.161 4.631 4.470 -0.000 0.000 0.232 176 S C 1.722 176.234 174.600 -0.145 0.000 1.025 176 S CA 1.207 59.350 58.200 -0.094 0.000 0.993 176 S CB -0.764 62.391 63.200 -0.075 0.000 0.808 176 S HN 1.147 nan 8.310 nan 0.000 0.478 177 G N -0.282 108.406 108.800 -0.188 0.000 2.179 177 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 177 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 177 G C -0.119 174.559 174.900 -0.370 0.000 0.990 177 G CA -0.005 44.931 45.100 -0.273 0.000 0.646 177 G HN 0.410 nan 8.290 nan 0.000 0.517 178 L N -0.564 120.479 121.223 -0.300 0.000 2.313 178 L HA 0.793 5.133 4.340 -0.000 0.000 0.268 178 L C 0.339 176.974 176.870 -0.391 0.000 1.010 178 L CA -1.697 52.978 54.840 -0.274 0.000 0.814 178 L CB 1.027 43.025 42.059 -0.103 0.000 1.304 178 L HN 0.075 nan 8.230 nan 0.000 0.441 179 Y N -0.408 119.712 120.300 -0.300 0.000 2.432 179 Y HA 0.628 5.178 4.550 -0.000 0.000 0.322 179 Y C 0.248 175.926 175.900 -0.369 0.000 1.246 179 Y CA -0.386 57.437 58.100 -0.462 0.000 1.268 179 Y CB 2.015 39.979 38.460 -0.827 0.000 1.276 179 Y HN 0.568 nan 8.280 nan 0.000 0.499 180 S N 2.211 117.986 115.700 0.125 0.000 2.563 180 S HA 0.725 5.194 4.470 -0.000 0.000 0.279 180 S C -1.454 173.313 174.600 0.278 0.000 1.155 180 S CA -0.985 57.380 58.200 0.275 0.000 0.928 180 S CB 0.877 64.182 63.200 0.175 0.000 1.107 180 S HN 0.835 nan 8.310 nan 0.000 0.462 181 L N -0.280 121.128 121.223 0.308 0.000 2.403 181 L HA 1.039 5.378 4.340 -0.000 0.000 0.253 181 L C -0.965 176.017 176.870 0.186 0.000 1.045 181 L CA -0.844 54.133 54.840 0.229 0.000 0.845 181 L CB 1.941 44.149 42.059 0.247 0.000 1.447 181 L HN 0.925 nan 8.230 nan 0.000 0.411 182 S N -0.120 115.695 115.700 0.192 0.000 2.549 182 S HA 0.748 5.218 4.470 -0.000 0.000 0.280 182 S C -0.823 173.969 174.600 0.319 0.000 1.109 182 S CA -0.578 57.743 58.200 0.202 0.000 0.905 182 S CB 1.629 64.914 63.200 0.141 0.000 1.081 182 S HN 0.923 nan 8.310 nan 0.000 0.477 183 S N 0.722 116.607 115.700 0.308 0.000 2.532 183 S HA 0.865 5.335 4.470 -0.000 0.000 0.301 183 S C -0.436 174.434 174.600 0.451 0.000 1.083 183 S CA -0.312 58.124 58.200 0.394 0.000 1.025 183 S CB 0.886 64.297 63.200 0.351 0.000 1.056 183 S HN 1.772 nan 8.310 nan 0.000 0.494 184 V N 1.406 121.553 119.914 0.387 0.000 3.160 184 V HA 1.019 5.139 4.120 -0.000 0.000 0.310 184 V C -0.870 175.197 176.094 -0.045 0.000 1.181 184 V CA -0.672 61.746 62.300 0.196 0.000 1.047 184 V CB 1.338 33.288 31.823 0.210 0.000 1.068 184 V HN 0.960 nan 8.190 nan 0.000 0.441 185 V N 1.176 120.936 119.914 -0.257 0.000 3.077 185 V HA 0.774 4.894 4.120 -0.000 0.000 0.299 185 V C -0.415 175.497 176.094 -0.303 0.000 1.276 185 V CA 0.541 62.616 62.300 -0.376 0.000 0.993 185 V CB 2.576 33.956 31.823 -0.738 0.000 1.076 185 V HN 1.651 nan 8.190 nan 0.000 0.434 186 T N 3.371 117.795 114.554 -0.216 0.000 2.767 186 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 186 T C -0.404 174.187 174.700 -0.182 0.000 0.973 186 T CA -0.204 61.799 62.100 -0.162 0.000 0.996 186 T CB 1.116 69.939 68.868 -0.075 0.000 0.927 186 T HN 1.616 nan 8.240 nan 0.000 0.456 187 V N -0.023 119.778 119.914 -0.188 0.000 3.001 187 V HA 0.853 4.973 4.120 -0.000 0.000 0.314 187 V C -2.908 173.145 176.094 -0.069 0.000 1.099 187 V CA -3.205 59.010 62.300 -0.141 0.000 0.989 187 V CB 1.846 33.534 31.823 -0.226 0.000 1.040 187 V HN 0.737 nan 8.190 nan 0.000 0.434 188 P HA 0.197 nan 4.420 nan 0.000 0.276 188 P C 0.780 178.085 177.300 0.009 0.000 1.230 188 P CA 0.127 63.224 63.100 -0.005 0.000 0.776 188 P CB 1.450 33.155 31.700 0.008 0.000 0.888 189 S N 0.888 116.590 115.700 0.004 0.000 2.507 189 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 189 S C 1.689 176.305 174.600 0.026 0.000 0.988 189 S CA 0.872 59.080 58.200 0.013 0.000 0.944 189 S CB -1.040 62.163 63.200 0.006 0.000 0.762 189 S HN 0.417 nan 8.310 nan 0.000 0.526 190 S N 2.472 118.187 115.700 0.024 0.000 2.368 190 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 190 S C 2.004 176.627 174.600 0.038 0.000 1.030 190 S CA 1.445 59.660 58.200 0.026 0.000 0.999 190 S CB -0.528 62.683 63.200 0.020 0.000 0.844 190 S HN 0.681 nan 8.310 nan 0.000 0.459 191 S N 1.859 117.594 115.700 0.058 0.000 2.555 191 S HA 0.150 4.620 4.470 -0.000 0.000 0.230 191 S C 1.587 176.253 174.600 0.110 0.000 0.978 191 S CA 0.063 58.312 58.200 0.083 0.000 0.934 191 S CB -0.286 62.995 63.200 0.136 0.000 0.766 191 S HN 0.328 nan 8.310 nan 0.000 0.533 192 L N 1.913 123.199 121.223 0.105 0.000 2.081 192 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 192 L C 2.026 178.944 176.870 0.081 0.000 1.080 192 L CA 2.062 56.972 54.840 0.116 0.000 0.754 192 L CB -1.418 40.685 42.059 0.073 0.000 0.893 192 L HN 0.449 nan 8.230 nan 0.000 0.433 193 G N -2.201 106.628 108.800 0.048 0.000 2.545 193 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.212 193 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.212 193 G C 1.428 176.333 174.900 0.009 0.000 1.144 193 G CA 0.684 45.800 45.100 0.027 0.000 0.813 193 G HN 0.383 nan 8.290 nan 0.000 0.531 194 T N 0.642 115.199 114.554 0.004 0.000 2.701 194 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 194 T C 1.297 175.965 174.700 -0.054 0.000 1.040 194 T CA 0.821 62.911 62.100 -0.017 0.000 1.147 194 T CB 0.013 68.875 68.868 -0.010 0.000 0.865 194 T HN 0.223 nan 8.240 nan 0.000 0.426 195 Q N 0.524 120.265 119.800 -0.100 0.000 2.385 195 Q HA 0.507 4.847 4.340 -0.000 0.000 0.262 195 Q C -0.415 175.386 176.000 -0.331 0.000 1.050 195 Q CA -0.637 55.029 55.803 -0.229 0.000 0.903 195 Q CB 1.881 30.424 28.738 -0.326 0.000 1.325 195 Q HN 0.412 nan 8.270 nan 0.000 0.485 196 T N -1.967 112.330 114.554 -0.428 0.000 2.932 196 T HA 0.670 5.020 4.350 -0.000 0.000 0.289 196 T C -1.209 173.155 174.700 -0.559 0.000 1.039 196 T CA -0.545 61.352 62.100 -0.340 0.000 1.024 196 T CB 0.706 69.503 68.868 -0.118 0.000 1.090 196 T HN 0.398 nan 8.240 nan 0.000 0.496 197 Y N 0.640 121.009 120.300 0.114 0.000 2.346 197 Y HA 0.637 5.187 4.550 -0.001 0.000 0.332 197 Y C -0.428 175.650 175.900 0.295 0.000 0.985 197 Y CA -1.328 56.898 58.100 0.210 0.000 1.112 197 Y CB 1.476 40.029 38.460 0.154 0.000 1.170 197 Y HN 0.639 nan 8.280 nan 0.000 0.447 198 I N 3.419 124.242 120.570 0.421 0.000 2.436 198 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 198 I C -0.388 175.755 176.117 0.044 0.000 1.010 198 I CA -0.919 60.510 61.300 0.214 0.000 1.098 198 I CB 1.421 39.474 38.000 0.088 0.000 1.266 198 I HN 0.678 nan 8.210 nan 0.000 0.434 199 c N 3.223 121.607 118.600 -0.360 0.000 2.350 199 c HA 0.667 5.237 4.570 -0.000 0.000 0.348 199 c C -0.341 173.478 174.090 -0.452 0.000 1.260 199 c CA -0.581 55.202 56.329 -0.910 0.000 1.966 199 c CB -0.013 41.519 42.510 -1.630 0.000 2.380 199 c HN 0.818 nan 8.230 nan 0.000 0.535 200 N N 2.464 120.926 118.700 -0.397 0.000 2.443 200 N HA 0.607 5.347 4.740 -0.000 0.000 0.269 200 N C -0.924 174.455 175.510 -0.219 0.000 0.985 200 N CA -0.433 52.479 53.050 -0.230 0.000 0.921 200 N CB 1.846 40.244 38.487 -0.148 0.000 1.195 200 N HN 0.666 nan 8.380 nan 0.000 0.492 201 V N 1.858 121.665 119.914 -0.179 0.000 2.581 201 V HA 0.526 4.645 4.120 -0.000 0.000 0.303 201 V C -0.276 175.750 176.094 -0.114 0.000 1.041 201 V CA -0.797 61.408 62.300 -0.159 0.000 0.907 201 V CB 1.713 33.438 31.823 -0.164 0.000 0.994 201 V HN 0.696 nan 8.190 nan 0.000 0.442 202 N N 2.010 120.647 118.700 -0.105 0.000 2.371 202 N HA 0.262 5.002 4.740 -0.000 0.000 0.291 202 N C -1.737 173.739 175.510 -0.056 0.000 1.053 202 N CA -0.420 52.591 53.050 -0.066 0.000 0.870 202 N CB 1.774 40.225 38.487 -0.061 0.000 1.503 202 N HN 0.816 nan 8.380 nan 0.000 0.485 203 H N 3.631 122.627 119.070 -0.122 0.000 2.792 203 H HA 0.308 4.864 4.556 -0.000 0.000 0.298 203 H C 0.417 175.702 175.328 -0.071 0.000 1.042 203 H CA -0.142 55.833 56.048 -0.122 0.000 1.300 203 H CB 0.920 30.595 29.762 -0.146 0.000 1.431 203 H HN 0.583 nan 8.280 nan 0.000 0.496 204 K N 3.678 124.140 120.400 0.104 0.000 1.991 204 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 204 K C -0.940 175.742 176.600 0.138 0.000 1.049 204 K CA 1.684 58.019 56.287 0.081 0.000 0.932 204 K CB -0.696 31.808 32.500 0.007 0.000 0.717 204 K HN 0.412 nan 8.250 nan 0.000 0.441 205 P HA -0.091 nan 4.420 nan 0.000 0.227 205 P C 0.210 177.562 177.300 0.087 0.000 1.145 205 P CA 1.313 64.509 63.100 0.161 0.000 0.769 205 P CB 0.233 32.072 31.700 0.232 0.000 0.769 206 S N -2.764 112.964 115.700 0.046 0.000 2.632 206 S HA 0.107 4.576 4.470 -0.000 0.000 0.237 206 S C 0.425 175.006 174.600 -0.032 0.000 1.037 206 S CA -0.234 57.924 58.200 -0.069 0.000 1.009 206 S CB -0.352 62.693 63.200 -0.259 0.000 0.974 206 S HN 0.064 nan 8.310 nan 0.000 0.544 207 N N 1.556 120.261 118.700 0.008 0.000 2.753 207 N HA -0.126 4.614 4.740 -0.000 0.000 0.251 207 N C -0.728 174.774 175.510 -0.013 0.000 1.097 207 N CA 1.238 54.289 53.050 0.002 0.000 0.786 207 N CB -1.798 36.687 38.487 -0.004 0.000 1.137 207 N HN 0.352 nan 8.380 nan 0.000 0.566 208 T N 0.557 115.097 114.554 -0.022 0.000 2.901 208 T HA 0.259 4.608 4.350 -0.000 0.000 0.301 208 T C 0.538 175.222 174.700 -0.027 0.000 1.012 208 T CA 0.045 62.123 62.100 -0.037 0.000 1.135 208 T CB 1.575 70.402 68.868 -0.068 0.000 0.936 208 T HN 0.155 nan 8.240 nan 0.000 0.539 209 K N 2.701 123.077 120.400 -0.039 0.000 2.790 209 K HA 0.419 4.739 4.320 -0.000 0.000 0.253 209 K C -0.788 175.781 176.600 -0.053 0.000 1.082 209 K CA -0.466 55.794 56.287 -0.045 0.000 1.067 209 K CB 0.740 33.219 32.500 -0.036 0.000 1.284 209 K HN 0.567 nan 8.250 nan 0.000 0.529 210 V N -1.278 118.595 119.914 -0.068 0.000 3.096 210 V HA 0.717 4.836 4.120 -0.000 0.000 0.319 210 V C -0.822 175.223 176.094 -0.081 0.000 1.103 210 V CA -0.516 61.742 62.300 -0.069 0.000 1.016 210 V CB 2.039 33.816 31.823 -0.077 0.000 1.090 210 V HN 0.466 nan 8.190 nan 0.000 0.449 211 D N 0.687 121.047 120.400 -0.067 0.000 2.819 211 D HA 0.602 5.242 4.640 -0.000 0.000 0.232 211 D C -1.293 174.977 176.300 -0.049 0.000 1.160 211 D CA -0.427 53.531 54.000 -0.070 0.000 0.858 211 D CB 2.490 43.262 40.800 -0.048 0.000 1.610 211 D HN 0.663 nan 8.370 nan 0.000 0.481 212 K N 1.056 121.426 120.400 -0.051 0.000 2.578 212 K HA 0.257 4.577 4.320 -0.000 0.000 0.250 212 K C -0.852 175.774 176.600 0.043 0.000 0.955 212 K CA -0.630 55.656 56.287 -0.003 0.000 0.825 212 K CB 1.860 34.356 32.500 -0.006 0.000 1.151 212 K HN 0.120 nan 8.250 nan 0.000 0.432 213 K N 3.054 123.496 120.400 0.070 0.000 2.276 213 K HA 0.275 4.595 4.320 -0.000 0.000 0.283 213 K C -0.535 176.153 176.600 0.146 0.000 1.044 213 K CA -0.688 55.668 56.287 0.115 0.000 0.944 213 K CB 0.662 33.212 32.500 0.085 0.000 1.012 213 K HN 0.409 nan 8.250 nan 0.000 0.472 214 V N 1.473 121.516 119.914 0.214 0.000 2.383 214 V HA 0.428 4.547 4.120 -0.000 0.000 0.275 214 V C -0.402 175.798 176.094 0.177 0.000 1.036 214 V CA -0.640 61.785 62.300 0.207 0.000 0.889 214 V CB 0.990 32.970 31.823 0.261 0.000 0.985 214 V HN 0.779 nan 8.190 nan 0.000 0.459 215 E N 5.098 125.375 120.200 0.129 0.000 2.244 215 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 215 E C -2.392 174.259 176.600 0.085 0.000 0.914 215 E CA -1.849 54.614 56.400 0.104 0.000 0.794 215 E CB 2.296 32.044 29.700 0.081 0.000 1.210 215 E HN 0.688 nan 8.360 nan 0.000 0.414 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.133 63.100 0.055 0.000 0.800 216 P CB 0.000 31.730 31.700 0.051 0.000 0.726