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 1uul_1_E DATA FIRST_RESID 4 DATA SEQUENCE GEAEDLHPAP DFNETALMPN GTFKKVALTS YKGKWLVLFF YPMDFTFVCP DATA SEQUENCE TEICQFSDRV KEFSDIGCEV LACSMDSEYS HLAWTSIERK RGGLGQMNIP DATA SEQUENCE ILADKTKCIM KSYGVLKEED GVAYRGLFII DPKQNLRQIT VNDLPVGRDV DATA SEQUENCE DEALRLVKAF QFVEKHGEVC PANWKPGDKT MKPDPEKSKE YFGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.844 174.900 -0.093 0.000 0.946 4 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 5 E N -0.192 119.940 120.200 -0.113 0.000 2.442 5 E HA 0.048 4.398 4.350 -0.000 0.000 0.210 5 E C 0.795 177.275 176.600 -0.200 0.000 1.239 5 E CA 0.756 57.075 56.400 -0.136 0.000 0.976 5 E CB -0.333 29.300 29.700 -0.111 0.000 0.947 5 E HN 0.901 nan 8.360 nan 0.000 0.590 6 A N 1.568 124.252 122.820 -0.226 0.000 2.280 6 A HA 0.301 4.621 4.320 -0.000 0.000 0.320 6 A C -0.280 177.223 177.584 -0.136 0.000 1.366 6 A CA -0.603 51.279 52.037 -0.257 0.000 0.938 6 A CB 0.412 19.176 19.000 -0.394 0.000 1.157 6 A HN 0.203 nan 8.150 nan 0.000 0.536 7 E N 1.830 121.927 120.200 -0.172 0.000 2.207 7 E HA 0.255 4.605 4.350 -0.000 0.000 0.270 7 E C -1.115 175.428 176.600 -0.096 0.000 0.927 7 E CA -1.020 55.252 56.400 -0.214 0.000 0.799 7 E CB 1.485 30.847 29.700 -0.564 0.000 1.172 7 E HN 0.608 nan 8.360 nan 0.000 0.404 8 D N 2.120 122.510 120.400 -0.018 0.000 2.443 8 D HA -0.002 4.638 4.640 -0.000 0.000 0.239 8 D C 0.707 177.096 176.300 0.148 0.000 1.136 8 D CA 0.273 54.317 54.000 0.073 0.000 0.879 8 D CB 0.609 41.463 40.800 0.090 0.000 1.195 8 D HN 0.311 nan 8.370 nan 0.000 0.443 9 L N 1.258 122.575 121.223 0.158 0.000 4.496 9 L HA -0.272 4.068 4.340 -0.000 0.000 0.419 9 L C 0.028 177.047 176.870 0.248 0.000 1.139 9 L CA 1.340 56.287 54.840 0.178 0.000 0.975 9 L CB -2.596 39.565 42.059 0.169 0.000 2.099 9 L HN 0.674 nan 8.230 nan 0.000 0.818 10 H N -1.197 117.869 119.070 -0.008 0.000 2.710 10 H HA 0.428 4.984 4.556 -0.000 0.000 0.361 10 H C -2.050 173.258 175.328 -0.033 0.000 1.175 10 H CA -2.197 53.838 56.048 -0.022 0.000 1.206 10 H CB 1.643 31.389 29.762 -0.026 0.000 1.750 10 H HN -0.168 nan 8.280 nan 0.000 0.553 11 P HA -0.037 nan 4.420 nan 0.000 0.262 11 P C -0.678 176.629 177.300 0.011 0.000 1.182 11 P CA 0.138 63.246 63.100 0.014 0.000 0.761 11 P CB 0.218 31.913 31.700 -0.007 0.000 0.795 12 A N 6.322 129.147 122.820 0.007 0.000 2.483 12 A HA 0.316 4.636 4.320 -0.000 0.000 0.238 12 A C -1.978 175.590 177.584 -0.027 0.000 1.070 12 A CA -1.025 51.012 52.037 -0.001 0.000 0.770 12 A CB -1.203 17.864 19.000 0.112 0.000 1.008 12 A HN 0.405 nan 8.150 nan 0.000 0.497 13 P HA 0.106 nan 4.420 nan 0.000 0.263 13 P C -0.647 176.724 177.300 0.118 0.000 1.195 13 P CA 0.103 63.144 63.100 -0.098 0.000 0.762 13 P CB 0.395 31.898 31.700 -0.329 0.000 0.799 14 D N 3.154 123.587 120.400 0.054 0.000 2.389 14 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 14 D C -0.733 175.626 176.300 0.099 0.000 1.128 14 D CA 0.098 54.095 54.000 -0.005 0.000 0.884 14 D CB 0.020 40.791 40.800 -0.050 0.000 1.194 14 D HN 0.193 nan 8.370 nan 0.000 0.441 15 F N 1.129 121.124 119.950 0.075 0.000 2.603 15 F HA 0.638 5.165 4.527 -0.000 0.000 0.317 15 F C -0.930 174.896 175.800 0.045 0.000 1.066 15 F CA -1.358 56.680 58.000 0.064 0.000 0.941 15 F CB 1.369 40.413 39.000 0.074 0.000 1.291 15 F HN 0.200 nan 8.300 nan 0.000 0.472 16 N N 1.271 120.124 118.700 0.255 0.000 2.839 16 N HA 0.234 4.974 4.740 -0.000 0.000 0.230 16 N C -1.843 173.762 175.510 0.158 0.000 1.388 16 N CA -0.037 53.104 53.050 0.152 0.000 0.747 16 N CB 0.626 39.139 38.487 0.043 0.000 1.411 16 N HN 0.705 nan 8.380 nan 0.000 0.556 17 E N -0.003 120.315 120.200 0.196 0.000 2.378 17 E HA 0.469 4.818 4.350 -0.000 0.000 0.265 17 E C -0.537 176.105 176.600 0.070 0.000 0.932 17 E CA -0.543 55.916 56.400 0.100 0.000 0.795 17 E CB 1.476 31.215 29.700 0.065 0.000 1.296 17 E HN 0.330 nan 8.360 nan 0.000 0.438 18 T N 0.843 115.408 114.554 0.018 0.000 2.928 18 T HA 0.480 4.830 4.350 -0.000 0.000 0.305 18 T C -0.265 174.434 174.700 -0.002 0.000 1.035 18 T CA 0.127 62.222 62.100 -0.009 0.000 1.145 18 T CB 0.348 69.162 68.868 -0.090 0.000 0.963 18 T HN 0.438 nan 8.240 nan 0.000 0.545 19 A N 2.700 125.545 122.820 0.042 0.000 2.515 19 A HA 0.729 5.048 4.320 -0.000 0.000 0.296 19 A C -1.136 176.543 177.584 0.158 0.000 1.094 19 A CA -0.839 51.244 52.037 0.076 0.000 0.718 19 A CB 1.257 20.297 19.000 0.068 0.000 1.307 19 A HN 0.707 nan 8.150 nan 0.000 0.408 20 L N 2.639 123.978 121.223 0.193 0.000 2.283 20 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 20 L C -0.215 176.727 176.870 0.119 0.000 1.073 20 L CA -0.157 54.831 54.840 0.247 0.000 0.822 20 L CB 0.217 42.437 42.059 0.267 0.000 1.186 20 L HN 0.650 nan 8.230 nan 0.000 0.436 21 M N 6.555 126.212 119.600 0.095 0.000 2.255 21 M HA 0.312 4.792 4.480 -0.000 0.000 0.336 21 M C -1.232 175.078 176.300 0.018 0.000 1.135 21 M CA -2.334 52.993 55.300 0.045 0.000 1.145 21 M CB 0.098 32.718 32.600 0.033 0.000 1.473 21 M HN 0.307 nan 8.290 nan 0.000 0.462 22 P HA -0.201 nan 4.420 nan 0.000 0.218 22 P C 0.800 178.094 177.300 -0.010 0.000 1.154 22 P CA 1.652 64.752 63.100 -0.001 0.000 0.872 22 P CB -0.186 31.518 31.700 0.006 0.000 0.790 23 N N -1.279 117.413 118.700 -0.013 0.000 2.571 23 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 23 N C 1.262 176.744 175.510 -0.046 0.000 1.154 23 N CA 1.358 54.393 53.050 -0.026 0.000 0.907 23 N CB -1.082 37.389 38.487 -0.026 0.000 0.977 23 N HN 0.284 nan 8.380 nan 0.000 0.449 24 G N -0.909 107.860 108.800 -0.051 0.000 2.176 24 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 24 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 24 G C 0.160 174.931 174.900 -0.215 0.000 0.986 24 G CA 0.423 45.467 45.100 -0.093 0.000 0.643 24 G HN 0.742 nan 8.290 nan 0.000 0.522 25 T N -1.131 113.316 114.554 -0.179 0.000 2.862 25 T HA 0.746 5.096 4.350 -0.000 0.000 0.276 25 T C -0.276 174.314 174.700 -0.184 0.000 0.974 25 T CA -0.689 61.244 62.100 -0.278 0.000 0.966 25 T CB 1.606 70.395 68.868 -0.132 0.000 1.072 25 T HN 0.294 nan 8.240 nan 0.000 0.538 26 F N 0.863 120.785 119.950 -0.046 0.000 2.426 26 F HA 0.699 5.226 4.527 -0.000 0.000 0.348 26 F C 0.453 176.237 175.800 -0.026 0.000 1.124 26 F CA -1.344 56.624 58.000 -0.054 0.000 1.008 26 F CB 1.431 40.373 39.000 -0.098 0.000 1.139 26 F HN 0.624 nan 8.300 nan 0.000 0.452 27 K N 2.861 123.369 120.400 0.180 0.000 2.532 27 K HA 0.384 4.704 4.320 -0.000 0.000 0.265 27 K C -1.102 175.548 176.600 0.082 0.000 0.948 27 K CA -0.856 55.492 56.287 0.101 0.000 0.842 27 K CB 1.995 34.534 32.500 0.065 0.000 1.392 27 K HN 0.429 nan 8.250 nan 0.000 0.436 28 K N 2.033 122.470 120.400 0.062 0.000 2.322 28 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 28 K C -0.570 176.070 176.600 0.067 0.000 1.042 28 K CA -0.459 55.864 56.287 0.060 0.000 0.958 28 K CB 1.468 33.995 32.500 0.045 0.000 0.984 28 K HN 0.297 nan 8.250 nan 0.000 0.473 29 V N 2.060 122.041 119.914 0.111 0.000 2.448 29 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 29 V C -0.378 175.830 176.094 0.190 0.000 1.025 29 V CA -0.858 61.529 62.300 0.145 0.000 0.859 29 V CB 1.656 33.602 31.823 0.206 0.000 0.988 29 V HN 0.883 nan 8.190 nan 0.000 0.431 30 A N 3.575 126.427 122.820 0.054 0.000 2.350 30 A HA 0.678 4.998 4.320 -0.000 0.000 0.324 30 A C 0.510 177.941 177.584 -0.256 0.000 1.118 30 A CA -0.526 51.443 52.037 -0.113 0.000 0.783 30 A CB 1.308 20.245 19.000 -0.106 0.000 1.236 30 A HN 0.865 nan 8.150 nan 0.000 0.457 31 L N 2.928 123.657 121.223 -0.824 0.000 2.051 31 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 31 L C 2.556 179.337 176.870 -0.148 0.000 1.076 31 L CA 3.347 57.795 54.840 -0.653 0.000 0.758 31 L CB -0.888 40.626 42.059 -0.908 0.000 0.890 31 L HN 0.913 nan 8.230 nan 0.000 0.433 32 T N -4.726 109.724 114.554 -0.173 0.000 2.977 32 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 32 T C 1.896 176.541 174.700 -0.093 0.000 1.105 32 T CA 1.304 63.344 62.100 -0.100 0.000 1.116 32 T CB -0.755 68.057 68.868 -0.095 0.000 0.878 32 T HN 0.356 nan 8.240 nan 0.000 0.509 33 S N 0.536 116.146 115.700 -0.149 0.000 2.474 33 S HA 0.050 4.520 4.470 -0.000 0.000 0.235 33 S C 0.843 175.238 174.600 -0.342 0.000 0.997 33 S CA 0.511 58.547 58.200 -0.273 0.000 0.949 33 S CB -0.443 62.489 63.200 -0.447 0.000 0.766 33 S HN 0.768 nan 8.310 nan 0.000 0.517 34 Y N 0.963 121.233 120.300 -0.049 0.000 2.457 34 Y HA 0.302 4.852 4.550 -0.000 0.000 0.263 34 Y C 0.812 176.689 175.900 -0.039 0.000 1.164 34 Y CA -0.433 57.655 58.100 -0.021 0.000 1.274 34 Y CB 0.053 38.514 38.460 0.002 0.000 1.097 34 Y HN -0.003 nan 8.280 nan 0.000 0.523 35 K N 0.724 121.149 120.400 0.041 0.000 2.491 35 K HA 0.164 4.484 4.320 -0.000 0.000 0.279 35 K C 1.176 177.772 176.600 -0.006 0.000 1.026 35 K CA 1.389 57.674 56.287 -0.004 0.000 1.070 35 K CB -0.136 32.344 32.500 -0.033 0.000 0.887 35 K HN 0.517 nan 8.250 nan 0.000 0.481 36 G N 2.894 111.678 108.800 -0.028 0.000 2.213 36 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 36 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 36 G C -0.244 174.665 174.900 0.015 0.000 0.992 36 G CA -0.091 44.999 45.100 -0.017 0.000 0.632 36 G HN 0.529 nan 8.290 nan 0.000 0.511 37 K N -0.720 119.709 120.400 0.048 0.000 2.258 37 K HA 0.611 4.930 4.320 -0.000 0.000 0.236 37 K C -0.629 176.018 176.600 0.078 0.000 1.008 37 K CA -0.986 55.383 56.287 0.137 0.000 0.869 37 K CB 0.982 33.616 32.500 0.223 0.000 1.171 37 K HN 0.122 nan 8.250 nan 0.000 0.447 38 W N 1.174 122.547 121.300 0.121 0.000 2.313 38 W HA 0.373 5.033 4.660 -0.000 0.000 0.328 38 W C -0.064 176.508 176.519 0.087 0.000 1.197 38 W CA -0.330 57.077 57.345 0.104 0.000 1.235 38 W CB 0.460 29.995 29.460 0.126 0.000 1.158 38 W HN 0.200 nan 8.180 nan 0.000 0.578 39 L N 3.456 124.821 121.223 0.238 0.000 2.385 39 L HA 0.663 5.003 4.340 -0.000 0.000 0.273 39 L C -1.313 175.601 176.870 0.074 0.000 0.990 39 L CA -0.913 53.957 54.840 0.049 0.000 0.821 39 L CB 1.823 43.786 42.059 -0.161 0.000 1.279 39 L HN 0.140 nan 8.230 nan 0.000 0.412 40 V N 6.034 125.939 119.914 -0.015 0.000 2.311 40 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 40 V C -0.441 175.575 176.094 -0.130 0.000 1.022 40 V CA -0.519 61.758 62.300 -0.038 0.000 0.830 40 V CB 1.207 32.941 31.823 -0.150 0.000 1.012 40 V HN 0.642 nan 8.190 nan 0.000 0.452 41 L N 8.063 129.248 121.223 -0.064 0.000 2.264 41 L HA 0.706 5.046 4.340 -0.000 0.000 0.289 41 L C -0.710 176.112 176.870 -0.081 0.000 1.044 41 L CA -0.227 54.489 54.840 -0.207 0.000 0.807 41 L CB 0.787 42.692 42.059 -0.257 0.000 1.192 41 L HN 0.547 nan 8.230 nan 0.000 0.425 42 F N 3.776 123.475 119.950 -0.419 0.000 2.547 42 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 42 F C -1.474 174.148 175.800 -0.297 0.000 1.121 42 F CA -1.299 56.548 58.000 -0.254 0.000 0.911 42 F CB 0.791 39.625 39.000 -0.277 0.000 1.179 42 F HN 0.278 nan 8.300 nan 0.000 0.443 43 F N 3.481 123.449 119.950 0.029 0.000 2.399 43 F HA 0.650 5.177 4.527 -0.000 0.000 0.328 43 F C -0.370 175.534 175.800 0.173 0.000 1.084 43 F CA -0.790 57.180 58.000 -0.049 0.000 1.053 43 F CB 1.465 40.463 39.000 -0.003 0.000 1.209 43 F HN 0.645 nan 8.300 nan 0.000 0.502 44 Y N -0.224 120.186 120.300 0.183 0.000 2.597 44 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 44 Y C -2.802 173.177 175.900 0.132 0.000 1.097 44 Y CA -2.720 55.494 58.100 0.190 0.000 1.037 44 Y CB 0.968 39.548 38.460 0.199 0.000 1.305 44 Y HN 0.207 nan 8.280 nan 0.000 0.463 45 P HA 0.081 nan 4.420 nan 0.000 0.214 45 P C -0.502 176.785 177.300 -0.022 0.000 1.162 45 P CA 1.421 64.541 63.100 0.034 0.000 0.871 45 P CB 0.568 32.316 31.700 0.080 0.000 0.783 46 M N -1.118 118.536 119.600 0.091 0.000 2.371 46 M HA 0.235 4.714 4.480 -0.000 0.000 0.287 46 M C -1.322 174.940 176.300 -0.065 0.000 1.149 46 M CA -0.811 54.484 55.300 -0.008 0.000 0.929 46 M CB 2.560 35.128 32.600 -0.054 0.000 1.683 46 M HN -0.312 nan 8.290 nan 0.000 0.470 47 D N 1.710 121.971 120.400 -0.230 0.000 2.400 47 D HA 0.208 4.848 4.640 -0.000 0.000 0.238 47 D C 0.063 175.649 176.300 -1.191 0.000 1.157 47 D CA 0.857 54.215 54.000 -1.070 0.000 0.889 47 D CB 0.264 40.548 40.800 -0.859 0.000 1.199 47 D HN 0.553 nan 8.370 nan 0.000 0.436 48 F N -2.293 116.415 119.950 -2.070 0.000 3.034 48 F HA -0.290 4.236 4.527 -0.000 0.000 0.286 48 F C 1.367 176.785 175.800 -0.637 0.000 0.804 48 F CA 0.864 58.231 58.000 -1.055 0.000 1.161 48 F CB -2.541 36.069 39.000 -0.650 0.000 1.317 48 F HN 0.368 nan 8.300 nan 0.000 0.453 49 T N -3.480 110.761 114.554 -0.521 0.000 2.886 49 T HA 0.727 5.077 4.350 -0.000 0.000 0.259 49 T C 0.883 175.124 174.700 -0.766 0.000 1.125 49 T CA 0.458 61.968 62.100 -0.982 0.000 0.988 49 T CB 0.525 68.980 68.868 -0.688 0.000 2.203 49 T HN -0.087 nan 8.240 nan 0.000 0.552 50 F N -0.848 119.206 119.950 0.174 0.000 2.495 50 F HA 0.396 4.923 4.527 -0.000 0.000 0.271 50 F C 2.603 178.486 175.800 0.138 0.000 0.889 50 F CA -0.349 57.742 58.000 0.152 0.000 1.129 50 F CB -0.896 38.171 39.000 0.111 0.000 1.169 50 F HN 0.198 nan 8.300 nan 0.000 0.781 51 V N 0.192 120.297 119.914 0.318 0.000 2.343 51 V HA -0.292 3.827 4.120 -0.000 0.000 0.247 51 V C 2.364 178.561 176.094 0.171 0.000 1.051 51 V CA 1.883 64.309 62.300 0.210 0.000 1.036 51 V CB -0.959 30.983 31.823 0.198 0.000 0.654 51 V HN 0.585 nan 8.190 nan 0.000 0.451 52 C N 0.288 119.703 119.300 0.192 0.000 2.375 52 C HA -0.141 4.319 4.460 -0.000 0.000 0.274 52 C C 0.715 175.737 174.990 0.055 0.000 1.190 52 C CA 1.796 60.910 59.018 0.160 0.000 1.775 52 C CB -2.307 25.577 27.740 0.240 0.000 2.067 52 C HN 0.526 nan 8.230 nan 0.000 0.463 53 P HA -0.091 nan 4.420 nan 0.000 0.216 53 P C 1.672 178.917 177.300 -0.091 0.000 1.153 53 P CA 2.951 65.979 63.100 -0.121 0.000 0.844 53 P CB -0.562 31.108 31.700 -0.050 0.000 0.787 54 T N -2.036 112.514 114.554 -0.007 0.000 2.759 54 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 54 T C 1.763 176.435 174.700 -0.046 0.000 1.042 54 T CA 1.382 63.470 62.100 -0.021 0.000 1.140 54 T CB -0.963 67.914 68.868 0.015 0.000 0.864 54 T HN 0.184 nan 8.240 nan 0.000 0.455 55 E N 0.712 120.903 120.200 -0.014 0.000 2.028 55 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 55 E C 2.319 178.919 176.600 -0.001 0.000 0.988 55 E CA 1.298 57.687 56.400 -0.019 0.000 0.799 55 E CB -0.256 29.487 29.700 0.072 0.000 0.755 55 E HN 0.534 nan 8.360 nan 0.000 0.447 56 I N 0.845 121.428 120.570 0.022 0.000 2.208 56 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 56 I C 2.528 178.642 176.117 -0.004 0.000 1.097 56 I CA 0.706 62.052 61.300 0.076 0.000 1.363 56 I CB -0.269 37.619 38.000 -0.186 0.000 1.051 56 I HN 0.269 nan 8.210 nan 0.000 0.413 57 C N -0.061 119.174 119.300 -0.108 0.000 2.429 57 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 57 C C 2.883 177.828 174.990 -0.074 0.000 1.262 57 C CA 0.689 59.642 59.018 -0.109 0.000 1.733 57 C CB -0.938 26.719 27.740 -0.138 0.000 2.010 57 C HN 0.512 nan 8.230 nan 0.000 0.483 58 Q N -0.265 119.471 119.800 -0.107 0.000 2.030 58 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 58 Q C 2.037 177.941 176.000 -0.160 0.000 0.986 58 Q CA 1.820 57.526 55.803 -0.162 0.000 0.843 58 Q CB -0.530 28.055 28.738 -0.255 0.000 0.904 58 Q HN 0.688 nan 8.270 nan 0.000 0.420 59 F N 0.302 120.167 119.950 -0.142 0.000 2.126 59 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 59 F C 2.883 178.642 175.800 -0.068 0.000 1.096 59 F CA 1.435 59.340 58.000 -0.158 0.000 1.255 59 F CB -0.666 38.145 39.000 -0.315 0.000 0.997 59 F HN 0.037 nan 8.300 nan 0.000 0.479 60 S N -0.422 115.351 115.700 0.123 0.000 2.368 60 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 60 S C 1.831 176.458 174.600 0.045 0.000 1.029 60 S CA 1.566 59.804 58.200 0.065 0.000 0.988 60 S CB -0.355 62.848 63.200 0.004 0.000 0.838 60 S HN 0.281 nan 8.310 nan 0.000 0.462 61 D N 0.817 121.226 120.400 0.014 0.000 2.178 61 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 61 D C 1.612 177.935 176.300 0.039 0.000 0.980 61 D CA 0.923 54.928 54.000 0.008 0.000 0.842 61 D CB -0.139 40.648 40.800 -0.021 0.000 0.948 61 D HN 0.411 nan 8.370 nan 0.000 0.472 62 R N 0.247 120.789 120.500 0.070 0.000 2.466 62 R HA 0.119 4.458 4.340 -0.000 0.000 0.279 62 R C 1.844 178.301 176.300 0.261 0.000 0.976 62 R CA -0.127 56.049 56.100 0.128 0.000 1.081 62 R CB 0.450 30.816 30.300 0.110 0.000 1.215 62 R HN 0.030 nan 8.270 nan 0.000 0.546 63 V N 0.415 120.456 119.914 0.211 0.000 2.250 63 V HA -0.380 3.740 4.120 -0.000 0.000 0.253 63 V C 2.050 178.305 176.094 0.268 0.000 1.065 63 V CA 1.873 64.316 62.300 0.238 0.000 1.039 63 V CB -0.525 31.381 31.823 0.140 0.000 0.647 63 V HN 0.181 nan 8.190 nan 0.000 0.446 64 K N 0.157 120.657 120.400 0.166 0.000 2.113 64 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 64 K C 2.169 178.838 176.600 0.116 0.000 1.047 64 K CA 1.770 58.132 56.287 0.125 0.000 0.928 64 K CB -0.369 32.176 32.500 0.075 0.000 0.716 64 K HN 0.654 nan 8.250 nan 0.000 0.446 65 E N -1.127 119.132 120.200 0.098 0.000 2.160 65 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 65 E C 1.521 178.062 176.600 -0.098 0.000 0.991 65 E CA 1.185 57.563 56.400 -0.037 0.000 0.810 65 E CB -0.062 29.558 29.700 -0.134 0.000 0.742 65 E HN 0.288 nan 8.360 nan 0.000 0.466 66 F N -0.540 119.454 119.950 0.072 0.000 2.219 66 F HA -0.028 4.499 4.527 -0.000 0.000 0.294 66 F C 2.674 178.532 175.800 0.096 0.000 1.086 66 F CA 0.473 58.529 58.000 0.093 0.000 1.330 66 F CB -0.182 38.895 39.000 0.129 0.000 1.047 66 F HN -0.114 nan 8.300 nan 0.000 0.495 67 S N -0.154 115.718 115.700 0.286 0.000 2.382 67 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 67 S C 1.606 176.290 174.600 0.141 0.000 1.027 67 S CA 1.387 59.707 58.200 0.200 0.000 0.991 67 S CB -0.357 62.941 63.200 0.164 0.000 0.823 67 S HN 0.259 nan 8.310 nan 0.000 0.469 68 D N 1.232 121.694 120.400 0.104 0.000 2.263 68 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 68 D C 1.232 177.575 176.300 0.073 0.000 0.971 68 D CA 0.834 54.878 54.000 0.072 0.000 0.867 68 D CB -0.186 40.640 40.800 0.042 0.000 0.929 68 D HN 0.663 nan 8.370 nan 0.000 0.492 69 I N -4.478 116.140 120.570 0.080 0.000 3.736 69 I HA 0.465 4.635 4.170 -0.000 0.000 0.338 69 I C 0.859 177.054 176.117 0.129 0.000 1.558 69 I CA -0.342 61.004 61.300 0.077 0.000 1.147 69 I CB 0.390 38.405 38.000 0.025 0.000 1.275 69 I HN -0.102 nan 8.210 nan 0.000 0.454 70 G N 1.086 109.988 108.800 0.170 0.000 2.182 70 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 70 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 70 G C -0.109 174.982 174.900 0.318 0.000 1.042 70 G CA 0.053 45.291 45.100 0.231 0.000 0.775 70 G HN 0.642 nan 8.290 nan 0.000 0.501 71 C N 0.805 120.286 119.300 0.303 0.000 2.396 71 C HA 0.755 5.215 4.460 -0.000 0.000 0.321 71 C C 0.172 175.347 174.990 0.309 0.000 1.233 71 C CA -1.007 58.230 59.018 0.365 0.000 1.440 71 C CB 1.112 29.095 27.740 0.406 0.000 2.110 71 C HN 0.452 nan 8.230 nan 0.000 0.473 72 E N 2.493 122.847 120.200 0.257 0.000 2.280 72 E HA 0.518 4.868 4.350 -0.000 0.000 0.264 72 E C -0.380 176.236 176.600 0.026 0.000 1.064 72 E CA -0.257 56.256 56.400 0.189 0.000 0.900 72 E CB 1.909 31.800 29.700 0.320 0.000 1.123 72 E HN 0.736 nan 8.360 nan 0.000 0.418 73 V N 0.542 120.431 119.914 -0.041 0.000 2.735 73 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 73 V C -1.590 174.416 176.094 -0.145 0.000 1.061 73 V CA -0.870 61.316 62.300 -0.190 0.000 0.913 73 V CB 1.879 33.474 31.823 -0.379 0.000 1.005 73 V HN 0.416 nan 8.190 nan 0.000 0.428 74 L N 5.426 126.512 121.223 -0.229 0.000 2.476 74 L HA 0.972 5.311 4.340 -0.000 0.000 0.269 74 L C -0.009 176.546 176.870 -0.524 0.000 0.965 74 L CA 0.100 54.768 54.840 -0.287 0.000 0.845 74 L CB 1.401 43.269 42.059 -0.320 0.000 1.259 74 L HN 1.221 nan 8.230 nan 0.000 0.403 75 A N 3.580 126.034 122.820 -0.610 0.000 2.269 75 A HA 0.875 5.195 4.320 -0.000 0.000 0.319 75 A C -0.720 176.413 177.584 -0.752 0.000 1.110 75 A CA -0.231 51.171 52.037 -1.059 0.000 0.847 75 A CB 1.257 19.759 19.000 -0.832 0.000 1.161 75 A HN 1.055 nan 8.150 nan 0.000 0.497 76 C N 0.312 119.149 119.300 -0.771 0.000 3.171 76 C HA 0.827 5.287 4.460 -0.000 0.000 0.336 76 C C -0.484 174.151 174.990 -0.590 0.000 1.198 76 C CA 0.472 59.099 59.018 -0.652 0.000 1.319 76 C CB 0.715 27.869 27.740 -0.976 0.000 1.682 76 C HN 1.982 nan 8.230 nan 0.000 0.497 77 S N 5.722 121.182 115.700 -0.399 0.000 2.611 77 S HA 0.364 4.833 4.470 -0.000 0.000 0.268 77 S C 0.438 174.932 174.600 -0.176 0.000 1.156 77 S CA -0.089 57.848 58.200 -0.439 0.000 0.817 77 S CB 1.219 63.802 63.200 -1.029 0.000 1.122 77 S HN 1.255 nan 8.310 nan 0.000 0.466 78 M N 1.478 120.978 119.600 -0.166 0.000 2.279 78 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 78 M C -0.236 175.991 176.300 -0.123 0.000 1.062 78 M CA 1.505 56.736 55.300 -0.115 0.000 1.099 78 M CB -0.919 31.616 32.600 -0.109 0.000 1.394 78 M HN 0.691 nan 8.290 nan 0.000 0.426 79 D N 1.841 122.159 120.400 -0.136 0.000 2.360 79 D HA 0.059 4.699 4.640 -0.000 0.000 0.242 79 D C 0.365 176.451 176.300 -0.357 0.000 1.184 79 D CA 0.295 54.183 54.000 -0.187 0.000 0.930 79 D CB 0.808 41.532 40.800 -0.126 0.000 1.161 79 D HN 0.341 nan 8.370 nan 0.000 0.447 80 S N -0.098 115.435 115.700 -0.278 0.000 2.600 80 S HA 0.009 4.479 4.470 -0.000 0.000 0.265 80 S C 1.181 175.482 174.600 -0.498 0.000 1.325 80 S CA -0.410 57.626 58.200 -0.275 0.000 1.002 80 S CB 0.919 64.084 63.200 -0.058 0.000 0.921 80 S HN 0.450 nan 8.310 nan 0.000 0.554 81 E N 0.727 120.659 120.200 -0.447 0.000 2.058 81 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 81 E C 1.482 177.905 176.600 -0.294 0.000 0.997 81 E CA 1.721 57.804 56.400 -0.528 0.000 0.801 81 E CB -0.706 28.329 29.700 -1.107 0.000 0.746 81 E HN 0.841 nan 8.360 nan 0.000 0.450 82 Y N 1.355 121.571 120.300 -0.140 0.000 2.242 82 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 82 Y C 2.902 178.888 175.900 0.142 0.000 1.137 82 Y CA 1.153 59.316 58.100 0.105 0.000 1.181 82 Y CB -0.519 37.987 38.460 0.078 0.000 0.989 82 Y HN 0.014 nan 8.280 nan 0.000 0.527 83 S N -0.883 114.942 115.700 0.209 0.000 2.359 83 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 83 S C 1.870 176.637 174.600 0.279 0.000 1.035 83 S CA 1.479 59.827 58.200 0.247 0.000 1.018 83 S CB -0.340 62.933 63.200 0.123 0.000 0.876 83 S HN 0.477 nan 8.310 nan 0.000 0.448 84 H N 0.904 120.068 119.070 0.157 0.000 2.265 84 H HA -0.086 4.470 4.556 -0.000 0.000 0.295 84 H C 2.103 177.556 175.328 0.209 0.000 1.084 84 H CA 1.697 57.852 56.048 0.178 0.000 1.261 84 H CB -1.168 28.671 29.762 0.129 0.000 1.360 84 H HN 0.333 nan 8.280 nan 0.000 0.487 85 L N 0.788 122.225 121.223 0.356 0.000 2.013 85 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 85 L C 2.485 179.521 176.870 0.277 0.000 1.073 85 L CA 2.123 57.131 54.840 0.279 0.000 0.753 85 L CB -1.139 41.092 42.059 0.285 0.000 0.890 85 L HN 0.246 nan 8.230 nan 0.000 0.432 86 A N -1.255 121.772 122.820 0.344 0.000 1.892 86 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 86 A C 2.171 180.027 177.584 0.454 0.000 1.188 86 A CA 1.992 54.260 52.037 0.385 0.000 0.631 86 A CB -1.550 17.728 19.000 0.464 0.000 0.822 86 A HN 0.753 nan 8.150 nan 0.000 0.447 87 W N 0.633 122.020 121.300 0.144 0.000 2.388 87 W HA -0.075 4.585 4.660 -0.000 0.000 0.294 87 W C 2.414 178.933 176.519 0.000 0.000 1.212 87 W CA 1.656 58.963 57.345 -0.064 0.000 1.271 87 W CB -1.067 28.087 29.460 -0.511 0.000 1.126 87 W HN 0.290 nan 8.180 nan 0.000 0.535 88 T N -0.640 114.009 114.554 0.158 0.000 3.007 88 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 88 T C 1.833 176.556 174.700 0.038 0.000 1.107 88 T CA 1.776 63.879 62.100 0.005 0.000 1.118 88 T CB -0.108 68.781 68.868 0.035 0.000 0.889 88 T HN 0.006 nan 8.240 nan 0.000 0.506 89 S N 0.525 116.298 115.700 0.122 0.000 2.528 89 S HA 0.266 4.736 4.470 -0.000 0.000 0.219 89 S C 0.613 175.280 174.600 0.113 0.000 0.985 89 S CA -0.269 57.997 58.200 0.109 0.000 0.914 89 S CB -0.127 63.154 63.200 0.134 0.000 0.776 89 S HN 0.700 nan 8.310 nan 0.000 0.526 90 I N 1.320 121.982 120.570 0.154 0.000 2.566 90 I HA 0.384 4.554 4.170 -0.000 0.000 0.303 90 I C 0.017 176.179 176.117 0.074 0.000 0.983 90 I CA -0.873 60.514 61.300 0.145 0.000 1.235 90 I CB 0.954 39.094 38.000 0.235 0.000 1.386 90 I HN 0.069 nan 8.210 nan 0.000 0.494 91 E N 5.661 125.899 120.200 0.063 0.000 2.373 91 E HA 0.175 4.525 4.350 -0.000 0.000 0.267 91 E C 0.401 177.013 176.600 0.020 0.000 1.032 91 E CA -0.539 55.878 56.400 0.027 0.000 0.889 91 E CB 0.972 30.689 29.700 0.030 0.000 0.984 91 E HN 0.716 nan 8.360 nan 0.000 0.425 92 R N 2.212 122.700 120.500 -0.020 0.000 2.113 92 R HA -0.214 4.126 4.340 -0.000 0.000 0.244 92 R C 1.649 177.957 176.300 0.015 0.000 1.142 92 R CA 2.189 58.270 56.100 -0.031 0.000 0.953 92 R CB -0.104 30.167 30.300 -0.049 0.000 0.860 92 R HN 0.557 nan 8.270 nan 0.000 0.438 93 K N -0.440 119.973 120.400 0.022 0.000 2.519 93 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 93 K C 0.988 177.624 176.600 0.061 0.000 1.041 93 K CA 0.574 56.883 56.287 0.036 0.000 0.954 93 K CB 0.269 32.786 32.500 0.028 0.000 0.774 93 K HN -0.057 nan 8.250 nan 0.000 0.480 94 R N -0.761 119.786 120.500 0.078 0.000 2.577 94 R HA 0.128 4.468 4.340 -0.000 0.000 0.344 94 R C 0.471 176.868 176.300 0.161 0.000 1.037 94 R CA 0.310 56.476 56.100 0.110 0.000 1.102 94 R CB 0.782 31.146 30.300 0.107 0.000 1.313 94 R HN 0.320 nan 8.270 nan 0.000 0.561 95 G N -0.327 108.566 108.800 0.155 0.000 2.157 95 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.239 95 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.239 95 G C 0.517 175.586 174.900 0.281 0.000 0.982 95 G CA 0.008 45.244 45.100 0.228 0.000 0.650 95 G HN 0.560 nan 8.290 nan 0.000 0.527 96 G N -1.273 107.611 108.800 0.140 0.000 2.543 96 G HA2 0.603 4.562 3.960 -0.000 0.000 0.290 96 G HA3 0.603 4.562 3.960 -0.000 0.000 0.290 96 G C 0.783 175.449 174.900 -0.391 0.000 1.310 96 G CA -0.168 44.921 45.100 -0.019 0.000 1.025 96 G HN 0.356 nan 8.290 nan 0.000 0.502 97 L N 0.080 120.936 121.223 -0.612 0.000 2.425 97 L HA 0.332 4.672 4.340 -0.000 0.000 0.215 97 L C 1.888 178.584 176.870 -0.290 0.000 1.065 97 L CA 1.408 55.890 54.840 -0.596 0.000 0.842 97 L CB -1.112 40.472 42.059 -0.792 0.000 1.033 97 L HN 1.112 nan 8.230 nan 0.000 0.474 98 G N -0.108 108.582 108.800 -0.184 0.000 2.752 98 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.234 98 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.234 98 G C -0.134 174.706 174.900 -0.099 0.000 1.367 98 G CA 0.044 45.084 45.100 -0.100 0.000 0.879 98 G HN 0.381 nan 8.290 nan 0.000 0.563 99 Q N -0.372 119.391 119.800 -0.063 0.000 2.286 99 Q HA 0.437 4.777 4.340 -0.000 0.000 0.290 99 Q C 0.633 176.593 176.000 -0.066 0.000 1.049 99 Q CA 0.599 56.371 55.803 -0.052 0.000 0.923 99 Q CB 0.273 28.992 28.738 -0.031 0.000 1.183 99 Q HN 0.473 nan 8.270 nan 0.000 0.383 100 M N 3.951 123.514 119.600 -0.062 0.000 2.363 100 M HA 0.232 4.712 4.480 -0.000 0.000 0.343 100 M C -0.244 176.040 176.300 -0.026 0.000 1.165 100 M CA -0.020 55.243 55.300 -0.061 0.000 1.046 100 M CB 1.417 33.971 32.600 -0.077 0.000 1.648 100 M HN 0.743 nan 8.290 nan 0.000 0.452 101 N N 0.950 119.644 118.700 -0.010 0.000 2.230 101 N HA 0.239 4.979 4.740 -0.000 0.000 0.202 101 N C -0.780 174.744 175.510 0.024 0.000 1.119 101 N CA -0.039 53.019 53.050 0.013 0.000 0.851 101 N CB 0.770 39.274 38.487 0.027 0.000 0.990 101 N HN 0.327 nan 8.380 nan 0.000 0.497 102 I N 0.531 121.107 120.570 0.010 0.000 2.647 102 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 102 I C -2.485 173.623 176.117 -0.015 0.000 1.078 102 I CA -2.808 58.499 61.300 0.011 0.000 1.048 102 I CB 2.035 40.050 38.000 0.024 0.000 1.239 102 I HN -0.185 nan 8.210 nan 0.000 0.421 103 P HA 0.462 nan 4.420 nan 0.000 0.276 103 P C -1.080 176.169 177.300 -0.086 0.000 1.244 103 P CA -0.188 62.905 63.100 -0.012 0.000 0.801 103 P CB 0.621 32.346 31.700 0.042 0.000 1.006 104 I N 1.901 122.419 120.570 -0.087 0.000 2.476 104 I HA 0.248 4.418 4.170 -0.000 0.000 0.281 104 I C -0.043 176.024 176.117 -0.082 0.000 1.040 104 I CA -0.759 60.430 61.300 -0.185 0.000 1.094 104 I CB 1.059 38.857 38.000 -0.337 0.000 1.219 104 I HN 0.128 nan 8.210 nan 0.000 0.450 105 L N 5.040 126.174 121.223 -0.149 0.000 2.461 105 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 105 L C 0.748 177.650 176.870 0.053 0.000 1.197 105 L CA -0.013 54.773 54.840 -0.091 0.000 0.836 105 L CB 0.703 42.605 42.059 -0.263 0.000 1.105 105 L HN 0.706 nan 8.230 nan 0.000 0.477 106 A N 2.024 124.853 122.820 0.014 0.000 2.644 106 A HA 0.255 4.575 4.320 -0.000 0.000 0.343 106 A C -0.478 177.060 177.584 -0.078 0.000 1.324 106 A CA -0.614 51.394 52.037 -0.050 0.000 0.846 106 A CB -0.117 18.777 19.000 -0.176 0.000 1.128 106 A HN 0.672 nan 8.150 nan 0.000 0.484 107 D N 2.222 122.580 120.400 -0.070 0.000 2.522 107 D HA 0.115 4.755 4.640 -0.000 0.000 0.218 107 D C 0.546 176.814 176.300 -0.054 0.000 1.149 107 D CA -0.263 53.706 54.000 -0.050 0.000 0.981 107 D CB 0.571 41.356 40.800 -0.024 0.000 1.041 107 D HN 0.449 nan 8.370 nan 0.000 0.518 108 K N 0.405 120.767 120.400 -0.063 0.000 2.209 108 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 108 K C 1.793 178.368 176.600 -0.042 0.000 1.048 108 K CA 1.650 57.901 56.287 -0.061 0.000 0.940 108 K CB 0.077 32.539 32.500 -0.063 0.000 0.729 108 K HN 0.495 nan 8.250 nan 0.000 0.451 109 T N -1.187 113.350 114.554 -0.029 0.000 3.023 109 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 109 T C 0.577 175.266 174.700 -0.019 0.000 1.093 109 T CA 0.310 62.398 62.100 -0.019 0.000 1.129 109 T CB -0.102 68.762 68.868 -0.006 0.000 0.899 109 T HN 0.165 nan 8.240 nan 0.000 0.491 110 K N -0.418 119.970 120.400 -0.020 0.000 3.446 110 K HA -0.226 4.094 4.320 -0.000 0.000 0.312 110 K C 1.659 178.255 176.600 -0.006 0.000 1.329 110 K CA 0.595 56.869 56.287 -0.022 0.000 0.935 110 K CB -2.968 29.509 32.500 -0.037 0.000 1.281 110 K HN 0.751 nan 8.250 nan 0.000 0.457 111 C N -0.822 118.485 119.300 0.013 0.000 2.440 111 C HA -0.004 4.456 4.460 -0.000 0.000 0.278 111 C C 2.390 177.416 174.990 0.061 0.000 1.295 111 C CA 0.663 59.698 59.018 0.028 0.000 1.738 111 C CB -0.917 26.844 27.740 0.036 0.000 1.987 111 C HN 0.433 nan 8.230 nan 0.000 0.492 112 I N 2.578 123.203 120.570 0.091 0.000 2.142 112 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 112 I C 3.045 179.254 176.117 0.154 0.000 1.078 112 I CA 2.440 63.845 61.300 0.174 0.000 1.343 112 I CB -0.466 37.605 38.000 0.118 0.000 1.046 112 I HN 0.398 nan 8.210 nan 0.000 0.405 113 M N 0.366 119.975 119.600 0.015 0.000 2.149 113 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 113 M C 2.123 178.331 176.300 -0.152 0.000 1.064 113 M CA 1.855 56.985 55.300 -0.284 0.000 1.102 113 M CB -0.871 31.553 32.600 -0.292 0.000 1.369 113 M HN 0.036 nan 8.290 nan 0.000 0.408 114 K N 0.898 121.261 120.400 -0.061 0.000 2.032 114 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 114 K C 2.298 178.870 176.600 -0.047 0.000 1.048 114 K CA 1.875 58.135 56.287 -0.045 0.000 0.927 114 K CB -0.250 32.234 32.500 -0.027 0.000 0.712 114 K HN 0.323 nan 8.250 nan 0.000 0.441 115 S N 0.081 115.770 115.700 -0.019 0.000 2.370 115 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 115 S C 1.496 175.938 174.600 -0.263 0.000 1.033 115 S CA 1.327 59.474 58.200 -0.088 0.000 1.011 115 S CB -0.234 62.961 63.200 -0.008 0.000 0.852 115 S HN 0.283 nan 8.310 nan 0.000 0.457 116 Y N 0.964 121.128 120.300 -0.227 0.000 2.529 116 Y HA 0.256 4.805 4.550 -0.000 0.000 0.290 116 Y C 1.720 177.530 175.900 -0.150 0.000 1.177 116 Y CA -0.022 57.867 58.100 -0.352 0.000 1.305 116 Y CB -0.444 37.617 38.460 -0.665 0.000 1.047 116 Y HN 0.336 nan 8.280 nan 0.000 0.522 117 G N 0.710 109.484 108.800 -0.044 0.000 2.273 117 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 117 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 117 G C 0.484 175.421 174.900 0.061 0.000 1.047 117 G CA 0.691 45.797 45.100 0.010 0.000 0.869 117 G HN 0.666 nan 8.290 nan 0.000 0.502 118 V N -2.923 116.988 119.914 -0.005 0.000 3.070 118 V HA 0.611 4.731 4.120 -0.000 0.000 0.345 118 V C 0.783 176.878 176.094 0.002 0.000 1.403 118 V CA -0.490 61.840 62.300 0.051 0.000 1.155 118 V CB 0.523 32.342 31.823 -0.007 0.000 1.140 118 V HN 0.426 nan 8.190 nan 0.000 0.505 119 L N 3.017 124.216 121.223 -0.039 0.000 2.331 119 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 119 L C 0.488 177.307 176.870 -0.085 0.000 1.106 119 L CA -0.337 54.448 54.840 -0.092 0.000 0.824 119 L CB 1.404 43.418 42.059 -0.075 0.000 1.142 119 L HN 0.536 nan 8.230 nan 0.000 0.443 120 K N 3.844 124.090 120.400 -0.257 0.000 2.257 120 K HA 0.191 4.511 4.320 -0.000 0.000 0.270 120 K C 0.426 176.953 176.600 -0.122 0.000 1.098 120 K CA -0.494 55.655 56.287 -0.231 0.000 0.943 120 K CB 0.992 33.139 32.500 -0.587 0.000 1.316 120 K HN 0.622 nan 8.250 nan 0.000 0.447 121 E N 2.428 122.598 120.200 -0.049 0.000 2.147 121 E HA -0.310 4.040 4.350 -0.000 0.000 0.199 121 E C 1.249 177.827 176.600 -0.037 0.000 1.005 121 E CA 2.071 58.449 56.400 -0.037 0.000 0.810 121 E CB -0.041 29.651 29.700 -0.013 0.000 0.736 121 E HN 0.817 nan 8.360 nan 0.000 0.460 122 E N 0.873 121.056 120.200 -0.029 0.000 2.204 122 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 122 E C 0.814 177.393 176.600 -0.036 0.000 0.990 122 E CA 1.278 57.665 56.400 -0.022 0.000 0.821 122 E CB -0.054 29.643 29.700 -0.004 0.000 0.750 122 E HN 0.343 nan 8.360 nan 0.000 0.477 123 D N -0.439 119.923 120.400 -0.064 0.000 2.454 123 D HA 0.135 4.775 4.640 -0.000 0.000 0.214 123 D C 1.079 177.335 176.300 -0.074 0.000 1.088 123 D CA 0.881 54.841 54.000 -0.067 0.000 0.855 123 D CB 1.134 41.885 40.800 -0.082 0.000 1.025 123 D HN 0.353 nan 8.370 nan 0.000 0.502 124 G N 1.495 110.243 108.800 -0.086 0.000 2.143 124 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.249 124 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.249 124 G C 0.435 175.275 174.900 -0.100 0.000 0.981 124 G CA 0.682 45.733 45.100 -0.080 0.000 0.665 124 G HN 0.456 nan 8.290 nan 0.000 0.528 125 V N -3.041 116.791 119.914 -0.137 0.000 3.113 125 V HA 1.000 5.120 4.120 -0.000 0.000 0.316 125 V C 0.360 176.334 176.094 -0.198 0.000 1.125 125 V CA -0.551 61.661 62.300 -0.147 0.000 1.026 125 V CB 1.826 33.572 31.823 -0.127 0.000 1.080 125 V HN 1.766 nan 8.190 nan 0.000 0.444 126 A N 1.179 123.910 122.820 -0.148 0.000 2.310 126 A HA 0.732 5.052 4.320 -0.000 0.000 0.299 126 A C -0.555 176.990 177.584 -0.064 0.000 1.147 126 A CA -0.564 51.397 52.037 -0.127 0.000 0.818 126 A CB 0.170 19.138 19.000 -0.053 0.000 1.096 126 A HN 0.886 nan 8.150 nan 0.000 0.495 127 Y N 0.416 120.731 120.300 0.025 0.000 2.296 127 Y HA 0.163 4.713 4.550 -0.000 0.000 0.343 127 Y C 1.318 177.299 175.900 0.134 0.000 1.292 127 Y CA -0.051 58.091 58.100 0.069 0.000 1.490 127 Y CB 0.619 39.106 38.460 0.045 0.000 1.359 127 Y HN 0.583 nan 8.280 nan 0.000 0.599 128 R N 1.501 122.217 120.500 0.360 0.000 3.641 128 R HA 0.094 4.434 4.340 -0.000 0.000 0.189 128 R C -0.036 176.417 176.300 0.256 0.000 1.706 128 R CA -0.231 56.054 56.100 0.309 0.000 1.311 128 R CB -0.802 29.652 30.300 0.256 0.000 1.330 128 R HN 0.648 nan 8.270 nan 0.000 0.727 129 G N 1.370 110.361 108.800 0.318 0.000 2.377 129 G HA2 0.461 4.421 3.960 -0.000 0.000 0.299 129 G HA3 0.461 4.421 3.960 -0.000 0.000 0.299 129 G C -1.016 174.021 174.900 0.228 0.000 1.150 129 G CA -0.490 44.739 45.100 0.216 0.000 0.847 129 G HN 0.361 nan 8.290 nan 0.000 0.501 130 L N 1.257 122.364 121.223 -0.193 0.000 2.436 130 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 130 L C -1.627 174.991 176.870 -0.419 0.000 0.974 130 L CA -0.832 53.964 54.840 -0.074 0.000 0.826 130 L CB 1.687 43.762 42.059 0.026 0.000 1.291 130 L HN 0.448 nan 8.230 nan 0.000 0.406 131 F N 4.910 124.952 119.950 0.153 0.000 2.556 131 F HA 0.540 5.067 4.527 -0.000 0.000 0.314 131 F C -0.268 175.603 175.800 0.118 0.000 1.106 131 F CA -0.593 57.505 58.000 0.162 0.000 0.911 131 F CB 1.988 41.133 39.000 0.242 0.000 1.190 131 F HN 0.131 nan 8.300 nan 0.000 0.448 132 I N 5.228 125.966 120.570 0.280 0.000 2.330 132 I HA 0.317 4.486 4.170 -0.000 0.000 0.286 132 I C -0.802 175.434 176.117 0.198 0.000 1.025 132 I CA -0.551 60.884 61.300 0.226 0.000 1.197 132 I CB 0.669 38.771 38.000 0.171 0.000 1.358 132 I HN 0.303 nan 8.210 nan 0.000 0.467 133 I N 5.188 125.867 120.570 0.182 0.000 2.385 133 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 133 I C 0.151 176.228 176.117 -0.066 0.000 0.988 133 I CA -0.617 60.722 61.300 0.066 0.000 1.265 133 I CB 1.141 39.173 38.000 0.054 0.000 1.388 133 I HN 0.520 nan 8.210 nan 0.000 0.480 134 D N 6.521 126.705 120.400 -0.360 0.000 2.432 134 D HA 0.360 5.000 4.640 -0.000 0.000 0.258 134 D C -2.320 173.548 176.300 -0.720 0.000 1.146 134 D CA -2.024 51.342 54.000 -1.057 0.000 1.015 134 D CB 0.356 40.358 40.800 -1.330 0.000 1.107 134 D HN 0.120 nan 8.370 nan 0.000 0.529 135 P HA -0.137 nan 4.420 nan 0.000 0.218 135 P C 0.551 177.700 177.300 -0.252 0.000 1.146 135 P CA 1.627 64.469 63.100 -0.431 0.000 0.813 135 P CB 0.081 31.558 31.700 -0.371 0.000 0.778 136 K N -0.501 119.745 120.400 -0.258 0.000 2.458 136 K HA 0.060 4.379 4.320 -0.000 0.000 0.194 136 K C 0.259 176.784 176.600 -0.125 0.000 1.024 136 K CA 0.166 56.362 56.287 -0.152 0.000 1.108 136 K CB -0.026 32.399 32.500 -0.126 0.000 0.846 136 K HN 0.105 nan 8.250 nan 0.000 0.518 137 Q N 0.064 119.777 119.800 -0.145 0.000 2.506 137 Q HA -0.155 4.184 4.340 -0.000 0.000 0.268 137 Q C -0.949 175.012 176.000 -0.065 0.000 1.002 137 Q CA 0.519 56.268 55.803 -0.089 0.000 1.052 137 Q CB -1.984 26.718 28.738 -0.061 0.000 1.383 137 Q HN 0.372 nan 8.270 nan 0.000 0.537 138 N N 0.943 119.587 118.700 -0.093 0.000 2.456 138 N HA 0.417 5.157 4.740 -0.000 0.000 0.296 138 N C -0.260 175.238 175.510 -0.021 0.000 1.102 138 N CA -0.744 52.281 53.050 -0.042 0.000 0.924 138 N CB 1.201 39.663 38.487 -0.041 0.000 1.186 138 N HN 0.098 nan 8.380 nan 0.000 0.492 139 L N 2.423 123.669 121.223 0.038 0.000 2.410 139 L HA 0.154 4.493 4.340 -0.000 0.000 0.273 139 L C 1.165 178.064 176.870 0.048 0.000 1.144 139 L CA 0.681 55.570 54.840 0.082 0.000 0.863 139 L CB 0.144 42.270 42.059 0.112 0.000 1.140 139 L HN 0.485 nan 8.230 nan 0.000 0.463 140 R N 2.796 123.295 120.500 -0.001 0.000 2.487 140 R HA 0.276 4.616 4.340 -0.000 0.000 0.272 140 R C -0.302 175.943 176.300 -0.092 0.000 0.928 140 R CA -0.164 55.856 56.100 -0.134 0.000 1.077 140 R CB 0.924 30.960 30.300 -0.439 0.000 1.265 140 R HN 0.592 nan 8.270 nan 0.000 0.537 141 Q N 0.909 120.733 119.800 0.041 0.000 2.295 141 Q HA 0.431 4.771 4.340 -0.000 0.000 0.268 141 Q C -1.707 174.374 176.000 0.134 0.000 1.010 141 Q CA -0.387 55.495 55.803 0.131 0.000 0.856 141 Q CB 2.425 31.266 28.738 0.172 0.000 1.349 141 Q HN 0.091 nan 8.270 nan 0.000 0.412 142 I N 1.949 122.567 120.570 0.080 0.000 2.509 142 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 142 I C -0.572 175.462 176.117 -0.137 0.000 1.020 142 I CA -0.450 60.811 61.300 -0.066 0.000 1.088 142 I CB 2.484 40.525 38.000 0.068 0.000 1.267 142 I HN 0.444 nan 8.210 nan 0.000 0.430 143 T N 5.129 119.492 114.554 -0.317 0.000 3.031 143 T HA 0.509 4.859 4.350 -0.000 0.000 0.305 143 T C -0.795 173.795 174.700 -0.184 0.000 0.985 143 T CA -0.527 61.472 62.100 -0.168 0.000 1.008 143 T CB 1.649 70.468 68.868 -0.083 0.000 1.005 143 T HN 0.183 nan 8.240 nan 0.000 0.444 144 V N 3.719 123.574 119.914 -0.097 0.000 2.525 144 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 144 V C -0.245 175.826 176.094 -0.037 0.000 1.034 144 V CA -1.008 61.261 62.300 -0.053 0.000 0.863 144 V CB 1.703 33.496 31.823 -0.050 0.000 0.999 144 V HN 0.833 nan 8.190 nan 0.000 0.423 145 N N 2.273 120.983 118.700 0.017 0.000 2.456 145 N HA 0.324 5.064 4.740 -0.000 0.000 0.296 145 N C -0.885 174.641 175.510 0.028 0.000 1.102 145 N CA -0.795 52.267 53.050 0.021 0.000 0.924 145 N CB 1.773 40.301 38.487 0.068 0.000 1.186 145 N HN 0.753 nan 8.380 nan 0.000 0.492 146 D N 1.226 121.619 120.400 -0.011 0.000 2.378 146 D HA -0.000 4.640 4.640 -0.000 0.000 0.238 146 D C 1.482 177.892 176.300 0.183 0.000 1.180 146 D CA -0.019 54.007 54.000 0.044 0.000 0.895 146 D CB 0.874 41.685 40.800 0.019 0.000 1.192 146 D HN 0.375 nan 8.370 nan 0.000 0.438 147 L N 2.064 123.458 121.223 0.285 0.000 2.043 147 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 147 L C -0.547 176.432 176.870 0.182 0.000 1.075 147 L CA 1.109 56.092 54.840 0.239 0.000 0.752 147 L CB -1.823 40.367 42.059 0.218 0.000 0.891 147 L HN 0.478 nan 8.230 nan 0.000 0.432 148 P HA -0.020 nan 4.420 nan 0.000 0.230 148 P C 0.131 177.495 177.300 0.106 0.000 1.158 148 P CA 0.851 64.025 63.100 0.122 0.000 0.769 148 P CB 0.144 31.900 31.700 0.093 0.000 0.807 149 V N -0.015 119.960 119.914 0.102 0.000 2.448 149 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 149 V C 0.898 177.047 176.094 0.090 0.000 1.025 149 V CA -0.845 61.504 62.300 0.081 0.000 0.859 149 V CB 1.380 33.238 31.823 0.058 0.000 0.988 149 V HN 0.014 nan 8.190 nan 0.000 0.431 150 G N 3.979 112.827 108.800 0.079 0.000 2.599 150 G HA2 0.494 4.454 3.960 -0.000 0.000 0.264 150 G HA3 0.494 4.454 3.960 -0.000 0.000 0.264 150 G C -0.153 174.781 174.900 0.055 0.000 1.200 150 G CA -0.512 44.635 45.100 0.078 0.000 0.896 150 G HN 0.651 nan 8.290 nan 0.000 0.536 151 R N -0.768 119.764 120.500 0.053 0.000 2.549 151 R HA 0.305 4.645 4.340 -0.000 0.000 0.259 151 R C -0.676 175.616 176.300 -0.014 0.000 1.095 151 R CA -0.587 55.536 56.100 0.038 0.000 1.148 151 R CB 0.945 31.291 30.300 0.077 0.000 1.181 151 R HN 0.506 nan 8.270 nan 0.000 0.571 152 D N 0.563 120.953 120.400 -0.017 0.000 2.440 152 D HA 0.101 4.741 4.640 -0.000 0.000 0.239 152 D C 0.819 177.064 176.300 -0.093 0.000 1.084 152 D CA -0.237 53.729 54.000 -0.057 0.000 0.843 152 D CB 1.842 42.626 40.800 -0.026 0.000 1.097 152 D HN 0.166 nan 8.370 nan 0.000 0.531 153 V N 3.838 123.615 119.914 -0.229 0.000 2.392 153 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 153 V C 1.842 177.891 176.094 -0.075 0.000 1.059 153 V CA 1.551 63.659 62.300 -0.320 0.000 1.051 153 V CB -0.265 31.256 31.823 -0.503 0.000 0.658 153 V HN 0.625 nan 8.190 nan 0.000 0.455 154 D N -0.211 120.140 120.400 -0.082 0.000 2.178 154 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 154 D C 2.139 178.431 176.300 -0.013 0.000 0.980 154 D CA 1.434 55.398 54.000 -0.060 0.000 0.842 154 D CB 0.037 40.794 40.800 -0.072 0.000 0.948 154 D HN 0.511 nan 8.370 nan 0.000 0.472 155 E N 1.364 121.572 120.200 0.014 0.000 2.152 155 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 155 E C 1.929 178.594 176.600 0.108 0.000 0.983 155 E CA 1.047 57.476 56.400 0.048 0.000 0.818 155 E CB -0.171 29.554 29.700 0.042 0.000 0.758 155 E HN 0.149 nan 8.360 nan 0.000 0.467 156 A N 0.949 123.868 122.820 0.166 0.000 1.902 156 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 156 A C 2.278 180.038 177.584 0.293 0.000 1.181 156 A CA 1.220 53.429 52.037 0.288 0.000 0.623 156 A CB -0.731 18.544 19.000 0.457 0.000 0.818 156 A HN 0.395 nan 8.150 nan 0.000 0.443 157 L N -0.856 120.472 121.223 0.176 0.000 2.017 157 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 157 L C 2.790 179.650 176.870 -0.015 0.000 1.073 157 L CA 2.024 56.810 54.840 -0.090 0.000 0.745 157 L CB -0.544 41.353 42.059 -0.271 0.000 0.894 157 L HN 0.512 nan 8.230 nan 0.000 0.432 158 R N -0.150 120.365 120.500 0.026 0.000 2.083 158 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 158 R C 2.363 178.741 176.300 0.130 0.000 1.137 158 R CA 1.472 57.615 56.100 0.072 0.000 0.951 158 R CB -0.207 30.125 30.300 0.054 0.000 0.851 158 R HN 0.344 nan 8.270 nan 0.000 0.434 159 L N -0.160 121.146 121.223 0.139 0.000 2.017 159 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 159 L C 2.475 179.473 176.870 0.215 0.000 1.073 159 L CA 1.037 55.988 54.840 0.185 0.000 0.745 159 L CB -0.456 41.760 42.059 0.262 0.000 0.894 159 L HN 0.063 nan 8.230 nan 0.000 0.432 160 V N -0.015 119.992 119.914 0.156 0.000 2.287 160 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 160 V C 2.521 178.533 176.094 -0.138 0.000 1.053 160 V CA 1.903 64.200 62.300 -0.005 0.000 1.027 160 V CB -0.561 31.283 31.823 0.035 0.000 0.646 160 V HN 0.410 nan 8.190 nan 0.000 0.447 161 K N 0.008 120.392 120.400 -0.026 0.000 2.063 161 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 161 K C 2.303 178.904 176.600 0.002 0.000 1.048 161 K CA 1.521 57.831 56.287 0.038 0.000 0.928 161 K CB -0.449 32.155 32.500 0.174 0.000 0.713 161 K HN 0.490 nan 8.250 nan 0.000 0.442 162 A N 0.641 123.412 122.820 -0.083 0.000 1.902 162 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 162 A C 1.949 179.269 177.584 -0.440 0.000 1.181 162 A CA 1.284 52.996 52.037 -0.541 0.000 0.623 162 A CB -0.707 18.004 19.000 -0.481 0.000 0.818 162 A HN 0.224 nan 8.150 nan 0.000 0.443 163 F N -0.281 119.528 119.950 -0.235 0.000 2.234 163 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 163 F C 2.742 178.433 175.800 -0.181 0.000 1.087 163 F CA 1.641 59.533 58.000 -0.180 0.000 1.340 163 F CB -0.188 38.697 39.000 -0.192 0.000 1.031 163 F HN 0.260 nan 8.300 nan 0.000 0.500 164 Q N -0.802 118.893 119.800 -0.176 0.000 2.119 164 Q HA -0.209 4.130 4.340 -0.000 0.000 0.201 164 Q C 2.094 178.122 176.000 0.048 0.000 0.972 164 Q CA 1.559 57.315 55.803 -0.078 0.000 0.847 164 Q CB -0.332 28.306 28.738 -0.166 0.000 0.903 164 Q HN 0.431 nan 8.270 nan 0.000 0.433 165 F N -0.003 119.847 119.950 -0.167 0.000 2.134 165 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 165 F C 1.927 177.630 175.800 -0.161 0.000 1.097 165 F CA 1.029 58.893 58.000 -0.227 0.000 1.264 165 F CB 0.019 38.709 39.000 -0.516 0.000 1.001 165 F HN -0.165 nan 8.300 nan 0.000 0.479 166 V N -0.162 119.756 119.914 0.007 0.000 2.379 166 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 166 V C 2.069 178.205 176.094 0.070 0.000 1.044 166 V CA 1.994 64.302 62.300 0.013 0.000 1.036 166 V CB -0.556 31.253 31.823 -0.024 0.000 0.664 166 V HN 0.284 nan 8.190 nan 0.000 0.453 167 E N -0.502 119.788 120.200 0.150 0.000 2.478 167 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 167 E C 2.088 178.755 176.600 0.111 0.000 1.046 167 E CA 0.533 57.040 56.400 0.178 0.000 0.870 167 E CB 0.098 29.989 29.700 0.317 0.000 0.818 167 E HN 0.482 nan 8.360 nan 0.000 0.527 168 K N -0.622 119.828 120.400 0.084 0.000 2.365 168 K HA -0.008 4.312 4.320 -0.000 0.000 0.195 168 K C 0.782 177.351 176.600 -0.052 0.000 1.079 168 K CA 0.446 56.763 56.287 0.050 0.000 0.979 168 K CB 0.413 32.977 32.500 0.108 0.000 0.929 168 K HN 0.088 nan 8.250 nan 0.000 0.523 169 H N -1.586 117.344 119.070 -0.233 0.000 2.893 169 H HA 0.281 4.837 4.556 -0.000 0.000 0.270 169 H C 0.805 176.070 175.328 -0.104 0.000 1.095 169 H CA 0.395 56.317 56.048 -0.209 0.000 1.186 169 H CB 1.485 31.030 29.762 -0.361 0.000 1.562 169 H HN 0.389 nan 8.280 nan 0.000 0.536 170 G N 0.615 109.441 108.800 0.044 0.000 2.196 170 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.268 170 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.268 170 G C 0.237 175.160 174.900 0.038 0.000 0.975 170 G CA 0.522 45.642 45.100 0.033 0.000 0.648 170 G HN 0.456 nan 8.290 nan 0.000 0.538 171 E N -0.589 119.645 120.200 0.058 0.000 2.283 171 E HA 0.551 4.901 4.350 -0.000 0.000 0.271 171 E C -0.193 176.410 176.600 0.004 0.000 1.031 171 E CA -0.736 55.695 56.400 0.052 0.000 0.868 171 E CB 2.265 32.038 29.700 0.122 0.000 1.094 171 E HN 0.049 nan 8.360 nan 0.000 0.401 172 V N 1.683 121.564 119.914 -0.055 0.000 2.612 172 V HA 0.120 4.240 4.120 -0.000 0.000 0.301 172 V C -0.331 175.621 176.094 -0.236 0.000 1.046 172 V CA -0.611 61.610 62.300 -0.132 0.000 0.946 172 V CB 1.620 33.375 31.823 -0.114 0.000 1.003 172 V HN 0.835 nan 8.190 nan 0.000 0.459 173 C N 6.926 126.014 119.300 -0.354 0.000 2.265 173 C HA 0.454 4.914 4.460 -0.000 0.000 0.332 173 C C -1.539 173.298 174.990 -0.254 0.000 1.248 173 C CA -1.064 57.653 59.018 -0.502 0.000 1.727 173 C CB 0.039 27.255 27.740 -0.874 0.000 2.348 173 C HN 0.744 nan 8.230 nan 0.000 0.519 174 P HA 0.236 nan 4.420 nan 0.000 0.280 174 P C -0.348 176.965 177.300 0.022 0.000 1.278 174 P CA -0.197 62.856 63.100 -0.080 0.000 0.787 174 P CB 0.420 32.092 31.700 -0.045 0.000 1.163 175 A N 1.074 123.918 122.820 0.039 0.000 2.462 175 A HA 0.200 4.520 4.320 -0.000 0.000 0.243 175 A C 0.654 178.283 177.584 0.075 0.000 1.076 175 A CA -0.014 52.053 52.037 0.051 0.000 0.773 175 A CB -0.903 18.125 19.000 0.047 0.000 1.010 175 A HN 0.704 nan 8.150 nan 0.000 0.493 176 N N -1.004 117.734 118.700 0.063 0.000 2.863 176 N HA -0.191 4.549 4.740 -0.000 0.000 0.245 176 N C -0.289 175.247 175.510 0.043 0.000 1.001 176 N CA 1.487 54.562 53.050 0.041 0.000 0.901 176 N CB -2.084 36.410 38.487 0.012 0.000 1.124 176 N HN 0.874 nan 8.380 nan 0.000 0.582 177 W N 2.967 124.208 121.300 -0.098 0.000 2.484 177 W HA -0.019 4.641 4.660 -0.000 0.000 0.337 177 W C 0.425 176.852 176.519 -0.153 0.000 1.214 177 W CA 0.772 58.031 57.345 -0.144 0.000 1.296 177 W CB 0.409 29.747 29.460 -0.203 0.000 1.174 177 W HN -0.019 nan 8.180 nan 0.000 0.564 178 K N 6.951 126.706 120.400 -1.075 0.000 2.395 178 K HA 0.411 4.731 4.320 -0.000 0.000 0.247 178 K C -2.509 172.950 176.600 -1.902 0.000 0.973 178 K CA -2.141 53.471 56.287 -1.126 0.000 0.828 178 K CB 1.375 33.534 32.500 -0.569 0.000 1.272 178 K HN 0.083 nan 8.250 nan 0.000 0.439 179 P HA -0.070 nan 4.420 nan 0.000 0.262 179 P C 0.592 177.523 177.300 -0.614 0.000 1.182 179 P CA 1.208 63.721 63.100 -0.977 0.000 0.761 179 P CB 0.306 31.765 31.700 -0.401 0.000 0.795 180 G N 2.012 110.558 108.800 -0.423 0.000 2.232 180 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 180 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 180 G C 0.029 174.788 174.900 -0.235 0.000 0.996 180 G CA -0.331 44.629 45.100 -0.234 0.000 0.626 180 G HN 0.483 nan 8.290 nan 0.000 0.509 181 D N 0.761 120.912 120.400 -0.414 0.000 2.358 181 D HA 0.524 5.164 4.640 -0.000 0.000 0.244 181 D C 0.656 176.943 176.300 -0.022 0.000 1.163 181 D CA -0.072 53.775 54.000 -0.256 0.000 0.945 181 D CB 0.547 41.120 40.800 -0.378 0.000 1.152 181 D HN 0.031 nan 8.370 nan 0.000 0.451 182 K N 0.609 121.046 120.400 0.061 0.000 2.383 182 K HA 0.245 4.565 4.320 -0.000 0.000 0.286 182 K C -0.110 176.669 176.600 0.299 0.000 1.051 182 K CA -0.169 56.211 56.287 0.155 0.000 0.974 182 K CB 0.016 32.561 32.500 0.076 0.000 0.968 182 K HN 0.457 nan 8.250 nan 0.000 0.475 183 T N 0.622 115.307 114.554 0.218 0.000 2.937 183 T HA 0.729 5.079 4.350 -0.000 0.000 0.283 183 T C 0.202 174.949 174.700 0.079 0.000 1.012 183 T CA -1.056 61.106 62.100 0.102 0.000 0.997 183 T CB 1.126 70.016 68.868 0.037 0.000 1.136 183 T HN 0.601 nan 8.240 nan 0.000 0.551 184 M N -0.629 118.924 119.600 -0.079 0.000 2.704 184 M HA 0.646 5.125 4.480 -0.000 0.000 0.284 184 M C -1.682 174.581 176.300 -0.062 0.000 1.275 184 M CA -1.070 54.178 55.300 -0.087 0.000 0.811 184 M CB 2.234 34.661 32.600 -0.290 0.000 1.741 184 M HN 0.428 nan 8.290 nan 0.000 0.458 185 K N 1.327 121.705 120.400 -0.037 0.000 2.156 185 K HA 0.453 4.773 4.320 -0.000 0.000 0.271 185 K C -2.307 174.283 176.600 -0.017 0.000 0.995 185 K CA -1.650 54.630 56.287 -0.012 0.000 0.890 185 K CB 1.457 33.965 32.500 0.013 0.000 1.073 185 K HN 0.389 nan 8.250 nan 0.000 0.454 186 P HA -0.022 nan 4.420 nan 0.000 0.249 186 P C -1.109 176.204 177.300 0.022 0.000 1.686 186 P CA 0.455 63.557 63.100 0.003 0.000 0.873 186 P CB -0.125 31.577 31.700 0.003 0.000 1.828 187 D N -0.262 120.156 120.400 0.031 0.000 2.879 187 D HA 0.201 4.841 4.640 -0.000 0.000 0.236 187 D C -2.198 174.139 176.300 0.061 0.000 1.171 187 D CA -2.364 51.660 54.000 0.040 0.000 0.868 187 D CB 2.772 43.592 40.800 0.032 0.000 1.598 187 D HN -0.247 nan 8.370 nan 0.000 0.497 188 P HA -0.194 nan 4.420 nan 0.000 0.213 188 P C 1.227 178.585 177.300 0.098 0.000 1.176 188 P CA 1.475 64.626 63.100 0.084 0.000 0.919 188 P CB 0.203 31.938 31.700 0.059 0.000 0.791 189 E N 0.489 120.732 120.200 0.071 0.000 2.012 189 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 189 E C 1.941 178.584 176.600 0.072 0.000 1.007 189 E CA 1.553 57.995 56.400 0.069 0.000 0.816 189 E CB -0.597 29.132 29.700 0.049 0.000 0.762 189 E HN 0.010 nan 8.360 nan 0.000 0.451 190 K N 0.241 120.673 120.400 0.054 0.000 2.520 190 K HA -0.093 4.226 4.320 -0.000 0.000 0.197 190 K C 1.850 178.471 176.600 0.036 0.000 1.044 190 K CA 1.213 57.526 56.287 0.042 0.000 0.938 190 K CB -0.065 32.454 32.500 0.033 0.000 0.767 190 K HN 0.247 nan 8.250 nan 0.000 0.481 191 S N -1.081 114.652 115.700 0.055 0.000 2.524 191 S HA 0.121 4.591 4.470 -0.000 0.000 0.215 191 S C 1.243 175.850 174.600 0.012 0.000 0.986 191 S CA -0.354 57.849 58.200 0.006 0.000 0.911 191 S CB 0.269 63.505 63.200 0.060 0.000 0.805 191 S HN 0.070 nan 8.310 nan 0.000 0.501 192 K N 2.281 122.764 120.400 0.140 0.000 2.280 192 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 192 K C 2.030 178.697 176.600 0.112 0.000 1.047 192 K CA 1.437 57.853 56.287 0.215 0.000 0.942 192 K CB -0.315 32.282 32.500 0.162 0.000 0.739 192 K HN 0.912 nan 8.250 nan 0.000 0.457 193 E N -0.769 119.454 120.200 0.038 0.000 2.358 193 E HA -0.176 4.173 4.350 -0.000 0.000 0.195 193 E C 1.797 178.373 176.600 -0.039 0.000 1.010 193 E CA 0.531 56.937 56.400 0.010 0.000 0.856 193 E CB -0.282 29.427 29.700 0.015 0.000 0.795 193 E HN 0.378 nan 8.360 nan 0.000 0.504 194 Y N 0.475 120.614 120.300 -0.269 0.000 2.269 194 Y HA -0.035 4.515 4.550 -0.000 0.000 0.294 194 Y C 1.405 177.112 175.900 -0.321 0.000 1.120 194 Y CA 1.227 59.107 58.100 -0.366 0.000 1.159 194 Y CB -0.044 38.074 38.460 -0.570 0.000 1.024 194 Y HN -0.057 nan 8.280 nan 0.000 0.532 195 F N 0.639 120.694 119.950 0.175 0.000 2.365 195 F HA 0.092 4.619 4.527 -0.000 0.000 0.300 195 F C 1.983 177.776 175.800 -0.011 0.000 1.090 195 F CA 0.685 58.740 58.000 0.091 0.000 1.408 195 F CB -1.158 37.914 39.000 0.122 0.000 1.060 195 F HN 0.051 nan 8.300 nan 0.000 0.534 196 G N 0.546 109.395 108.800 0.082 0.000 2.852 196 G HA2 0.428 4.388 3.960 -0.000 0.000 0.280 196 G HA3 0.428 4.388 3.960 -0.000 0.000 0.280 196 G C 0.029 174.894 174.900 -0.059 0.000 0.731 196 G CA 0.579 45.692 45.100 0.021 0.000 2.037 196 G HN 0.608 nan 8.290 nan 0.000 0.560 197 A N 0.000 122.787 122.820 -0.056 0.000 2.254 197 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 197 A CA 0.000 51.968 52.037 -0.114 0.000 0.836 197 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486