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 3jwk_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIFG DATA SEQUENCE GAQIFDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.116 175.328 -0.354 0.000 0.993 -2 H CA 0.000 55.978 56.048 -0.117 0.000 1.023 -2 H CB 0.000 29.769 29.762 0.012 0.000 1.292 -1 H N 0.619 119.514 119.070 -0.291 0.000 2.482 -1 H HA 0.288 4.845 4.556 0.002 0.000 0.344 -1 H C -0.275 174.825 175.328 -0.380 0.000 1.151 -1 H CA 0.068 55.792 56.048 -0.540 0.000 1.300 -1 H CB 1.181 30.395 29.762 -0.914 0.000 1.494 -1 H HN 0.494 nan 8.280 nan 0.000 0.542 0 H N 1.323 120.328 119.070 -0.107 0.000 2.827 0 H HA 0.072 4.629 4.556 0.002 0.000 0.269 0 H C 1.016 176.318 175.328 -0.045 0.000 1.031 0 H CA -0.485 55.502 56.048 -0.102 0.000 1.202 0 H CB 0.593 30.324 29.762 -0.051 0.000 1.511 0 H HN 0.485 nan 8.280 nan 0.000 0.517 1 M N 1.170 120.821 119.600 0.084 0.000 2.241 1 M HA 0.224 4.705 4.480 0.002 0.000 0.335 1 M C 0.077 176.427 176.300 0.083 0.000 1.122 1 M CA -0.255 55.088 55.300 0.071 0.000 1.164 1 M CB 0.793 33.426 32.600 0.055 0.000 1.459 1 M HN 0.050 nan 8.290 nan 0.000 0.461 2 R N 1.885 122.407 120.500 0.037 0.000 2.401 2 R HA 0.438 4.779 4.340 0.002 0.000 0.299 2 R C -1.414 174.907 176.300 0.036 0.000 1.064 2 R CA -0.321 55.800 56.100 0.035 0.000 1.000 2 R CB 0.455 30.747 30.300 -0.013 0.000 0.973 2 R HN 0.690 nan 8.270 nan 0.000 0.438 3 V N 4.536 124.528 119.914 0.129 0.000 2.304 3 V HA 0.205 4.327 4.120 0.002 0.000 0.269 3 V C -0.363 175.867 176.094 0.228 0.000 1.036 3 V CA -0.313 62.100 62.300 0.190 0.000 0.840 3 V CB 1.187 33.206 31.823 0.327 0.000 1.036 3 V HN 0.776 nan 8.190 nan 0.000 0.466 4 S N 4.867 120.655 115.700 0.146 0.000 2.509 4 S HA 0.730 5.201 4.470 0.002 0.000 0.297 4 S C -0.664 174.309 174.600 0.622 0.000 1.118 4 S CA -0.412 57.964 58.200 0.293 0.000 1.074 4 S CB 1.208 64.415 63.200 0.013 0.000 1.038 4 S HN 0.411 nan 8.310 nan 0.000 0.498 5 F N 2.313 122.533 119.950 0.449 0.000 2.404 5 F HA 0.594 5.122 4.527 0.002 0.000 0.339 5 F C 0.143 176.271 175.800 0.547 0.000 1.105 5 F CA -1.511 56.789 58.000 0.501 0.000 1.087 5 F CB 1.447 40.698 39.000 0.417 0.000 1.143 5 F HN 0.384 nan 8.300 nan 0.000 0.491 6 M N 5.483 125.492 119.600 0.682 0.000 2.085 6 M HA 0.661 5.143 4.480 0.002 0.000 0.309 6 M C -2.034 174.480 176.300 0.356 0.000 0.947 6 M CA -0.486 55.130 55.300 0.527 0.000 0.918 6 M CB 1.269 34.180 32.600 0.518 0.000 1.504 6 M HN 0.316 nan 8.290 nan 0.000 0.420 7 V N 3.908 123.928 119.914 0.178 0.000 3.012 7 V HA 0.987 5.109 4.120 0.002 0.000 0.307 7 V C -1.754 174.352 176.094 0.020 0.000 1.166 7 V CA -0.224 62.069 62.300 -0.011 0.000 0.974 7 V CB 2.293 33.772 31.823 -0.574 0.000 1.040 7 V HN 1.063 nan 8.190 nan 0.000 0.428 8 A N 7.526 130.394 122.820 0.079 0.000 2.318 8 A HA 0.970 5.291 4.320 0.002 0.000 0.317 8 A C -0.595 177.082 177.584 0.155 0.000 1.159 8 A CA -0.454 51.648 52.037 0.109 0.000 0.799 8 A CB 1.329 20.452 19.000 0.205 0.000 1.194 8 A HN 1.546 nan 8.150 nan 0.000 0.479 9 M N 1.715 121.306 119.600 -0.015 0.000 2.575 9 M HA 0.673 5.155 4.480 0.002 0.000 0.284 9 M C -1.356 174.895 176.300 -0.081 0.000 1.253 9 M CA -0.784 54.547 55.300 0.052 0.000 0.861 9 M CB 2.033 34.659 32.600 0.043 0.000 1.733 9 M HN 0.645 nan 8.290 nan 0.000 0.462 10 D N 1.014 121.434 120.400 0.034 0.000 2.511 10 D HA 0.223 4.865 4.640 0.002 0.000 0.276 10 D C 0.386 176.743 176.300 0.095 0.000 1.220 10 D CA -0.044 54.002 54.000 0.077 0.000 1.077 10 D CB 0.375 41.386 40.800 0.353 0.000 1.126 10 D HN 0.834 nan 8.370 nan 0.000 0.583 11 E N -1.116 119.133 120.200 0.081 0.000 2.209 11 E HA -0.176 4.175 4.350 0.002 0.000 0.196 11 E C 0.531 177.166 176.600 0.058 0.000 0.993 11 E CA 1.201 57.613 56.400 0.021 0.000 0.819 11 E CB -0.324 29.362 29.700 -0.024 0.000 0.745 11 E HN 0.456 nan 8.360 nan 0.000 0.477 12 N N -0.205 118.574 118.700 0.132 0.000 2.273 12 N HA 0.191 4.933 4.740 0.002 0.000 0.231 12 N C -0.691 175.001 175.510 0.304 0.000 1.134 12 N CA -0.164 52.999 53.050 0.187 0.000 0.856 12 N CB 0.596 39.215 38.487 0.221 0.000 1.068 12 N HN -0.008 nan 8.380 nan 0.000 0.510 13 R N -1.313 119.339 120.500 0.253 0.000 3.951 13 R HA -0.139 4.203 4.340 0.002 0.000 0.352 13 R C -0.614 175.889 176.300 0.339 0.000 1.178 13 R CA 0.201 56.489 56.100 0.314 0.000 0.949 13 R CB -2.483 28.028 30.300 0.351 0.000 1.452 13 R HN 0.035 nan 8.270 nan 0.000 0.540 14 V N 2.431 122.476 119.914 0.219 0.000 2.599 14 V HA -0.041 4.081 4.120 0.002 0.000 0.300 14 V C 1.909 178.071 176.094 0.113 0.000 1.034 14 V CA 1.386 63.645 62.300 -0.069 0.000 1.115 14 V CB 0.608 32.425 31.823 -0.009 0.000 0.934 14 V HN 0.386 nan 8.190 nan 0.000 0.485 15 I N 1.880 122.435 120.570 -0.025 0.000 4.323 15 I HA 0.652 4.823 4.170 0.002 0.000 0.328 15 I C 0.765 176.716 176.117 -0.277 0.000 1.310 15 I CA 0.272 61.584 61.300 0.018 0.000 1.186 15 I CB 0.765 38.855 38.000 0.149 0.000 1.130 15 I HN 0.602 nan 8.210 nan 0.000 0.411 16 G N 1.491 110.107 108.800 -0.308 0.000 2.718 16 G HA2 0.531 4.492 3.960 0.002 0.000 0.295 16 G HA3 0.531 4.492 3.960 0.002 0.000 0.295 16 G C -2.035 172.690 174.900 -0.291 0.000 1.421 16 G CA -0.643 44.253 45.100 -0.340 0.000 0.902 16 G HN 0.105 nan 8.290 nan 0.000 0.501 17 K N 1.154 121.397 120.400 -0.261 0.000 2.507 17 K HA 0.426 4.747 4.320 0.002 0.000 0.251 17 K C -0.839 175.680 176.600 -0.134 0.000 0.943 17 K CA -0.553 55.634 56.287 -0.166 0.000 0.794 17 K CB 1.318 33.742 32.500 -0.127 0.000 1.188 17 K HN 0.444 nan 8.250 nan 0.000 0.428 18 D N 3.054 123.400 120.400 -0.089 0.000 2.708 18 D HA -0.217 4.425 4.640 0.002 0.000 0.236 18 D C -0.237 176.013 176.300 -0.084 0.000 1.146 18 D CA 1.459 55.418 54.000 -0.069 0.000 0.662 18 D CB -1.034 39.733 40.800 -0.054 0.000 1.059 18 D HN 0.941 nan 8.370 nan 0.000 0.428 19 N N -0.451 118.192 118.700 -0.095 0.000 2.714 19 N HA -0.230 4.511 4.740 0.002 0.000 0.250 19 N C -0.819 174.614 175.510 -0.129 0.000 1.117 19 N CA 1.415 54.405 53.050 -0.100 0.000 0.719 19 N CB -0.355 38.090 38.487 -0.070 0.000 1.081 19 N HN 0.575 nan 8.380 nan 0.000 0.557 20 N N -0.837 117.761 118.700 -0.171 0.000 2.774 20 N HA 0.449 5.191 4.740 0.002 0.000 0.264 20 N C -1.479 173.831 175.510 -0.333 0.000 1.415 20 N CA -0.602 52.319 53.050 -0.215 0.000 0.815 20 N CB 0.638 39.018 38.487 -0.178 0.000 1.514 20 N HN 0.053 nan 8.380 nan 0.000 0.523 21 L N 2.436 123.407 121.223 -0.422 0.000 2.367 21 L HA 0.430 4.771 4.340 0.002 0.000 0.275 21 L C -1.457 174.946 176.870 -0.779 0.000 1.129 21 L CA -1.276 53.124 54.840 -0.733 0.000 0.839 21 L CB 0.768 42.403 42.059 -0.706 0.000 1.133 21 L HN 0.522 nan 8.230 nan 0.000 0.453 22 P HA 0.019 nan 4.420 nan 0.000 0.233 22 P C -1.453 175.551 177.300 -0.493 0.000 1.167 22 P CA 0.479 63.172 63.100 -0.677 0.000 0.770 22 P CB -0.003 31.307 31.700 -0.650 0.000 0.837 23 W N -1.217 119.822 121.300 -0.435 0.000 2.962 23 W HA 0.632 5.293 4.660 0.002 0.000 0.341 23 W C -0.729 175.730 176.519 -0.100 0.000 1.155 23 W CA -1.426 55.764 57.345 -0.258 0.000 1.165 23 W CB 0.943 30.083 29.460 -0.534 0.000 1.435 23 W HN -0.463 nan 8.180 nan 0.000 0.546 24 R N 2.429 123.108 120.500 0.299 0.000 2.337 24 R HA 0.543 4.884 4.340 0.002 0.000 0.319 24 R C -1.810 174.614 176.300 0.207 0.000 0.954 24 R CA -0.716 55.491 56.100 0.178 0.000 0.840 24 R CB 0.841 31.200 30.300 0.098 0.000 1.164 24 R HN 0.649 nan 8.270 nan 0.000 0.472 25 L N 8.372 129.699 121.223 0.173 0.000 2.470 25 L HA 0.359 4.700 4.340 0.002 0.000 0.253 25 L C -1.744 175.173 176.870 0.078 0.000 1.163 25 L CA -2.275 52.606 54.840 0.069 0.000 0.932 25 L CB 1.679 43.669 42.059 -0.116 0.000 1.213 25 L HN 0.532 nan 8.230 nan 0.000 0.485 26 P HA -0.165 nan 4.420 nan 0.000 0.218 26 P C 1.610 178.980 177.300 0.117 0.000 1.148 26 P CA 1.051 64.203 63.100 0.087 0.000 0.822 26 P CB 0.556 32.297 31.700 0.068 0.000 0.784 27 S N -0.604 115.181 115.700 0.143 0.000 2.382 27 S HA -0.162 4.309 4.470 0.002 0.000 0.228 27 S C 2.102 176.881 174.600 0.299 0.000 1.027 27 S CA 0.959 59.285 58.200 0.210 0.000 0.991 27 S CB -0.771 62.578 63.200 0.247 0.000 0.823 27 S HN 0.036 nan 8.310 nan 0.000 0.469 28 E N 0.526 120.883 120.200 0.261 0.000 2.077 28 E HA -0.107 4.244 4.350 0.002 0.000 0.193 28 E C 1.986 178.778 176.600 0.321 0.000 0.989 28 E CA 0.923 57.526 56.400 0.338 0.000 0.800 28 E CB -0.282 29.451 29.700 0.054 0.000 0.746 28 E HN 0.405 nan 8.360 nan 0.000 0.452 29 L N 1.343 122.691 121.223 0.209 0.000 2.079 29 L HA -0.202 4.140 4.340 0.002 0.000 0.210 29 L C 2.496 179.456 176.870 0.150 0.000 1.081 29 L CA 1.532 56.474 54.840 0.170 0.000 0.752 29 L CB -0.713 41.417 42.059 0.117 0.000 0.896 29 L HN 0.153 nan 8.230 nan 0.000 0.433 30 Q N -2.080 117.812 119.800 0.153 0.000 2.050 30 Q HA -0.273 4.068 4.340 0.002 0.000 0.202 30 Q C 2.217 178.277 176.000 0.101 0.000 0.980 30 Q CA 1.985 57.855 55.803 0.111 0.000 0.840 30 Q CB -0.436 28.371 28.738 0.116 0.000 0.898 30 Q HN 0.538 nan 8.270 nan 0.000 0.424 31 Y N 0.948 121.258 120.300 0.017 0.000 2.165 31 Y HA -0.255 4.296 4.550 0.001 0.000 0.286 31 Y C 2.048 177.905 175.900 -0.073 0.000 1.155 31 Y CA 1.266 59.306 58.100 -0.099 0.000 1.164 31 Y CB -0.182 38.106 38.460 -0.286 0.000 0.978 31 Y HN -0.153 nan 8.280 nan 0.000 0.513 32 V N 0.935 120.905 119.914 0.092 0.000 2.295 32 V HA -0.318 3.803 4.120 0.002 0.000 0.246 32 V C 2.455 178.462 176.094 -0.145 0.000 1.049 32 V CA 2.353 64.655 62.300 0.003 0.000 1.024 32 V CB -0.726 31.224 31.823 0.211 0.000 0.648 32 V HN 0.361 nan 8.190 nan 0.000 0.447 33 K N 0.340 120.695 120.400 -0.075 0.000 2.002 33 K HA -0.258 4.064 4.320 0.002 0.000 0.209 33 K C 2.338 178.834 176.600 -0.173 0.000 1.048 33 K CA 2.025 58.248 56.287 -0.108 0.000 0.930 33 K CB -0.201 32.273 32.500 -0.044 0.000 0.714 33 K HN 0.360 nan 8.250 nan 0.000 0.438 34 K N -0.271 120.023 120.400 -0.177 0.000 2.097 34 K HA -0.102 4.219 4.320 0.002 0.000 0.205 34 K C 1.786 178.228 176.600 -0.263 0.000 1.050 34 K CA 1.837 58.012 56.287 -0.187 0.000 0.938 34 K CB -0.007 32.400 32.500 -0.154 0.000 0.718 34 K HN 0.159 nan 8.250 nan 0.000 0.442 35 T N -0.030 114.263 114.554 -0.435 0.000 2.777 35 T HA -0.117 4.234 4.350 0.002 0.000 0.266 35 T C 1.812 176.197 174.700 -0.525 0.000 1.040 35 T CA 1.887 63.682 62.100 -0.508 0.000 1.141 35 T CB -0.284 68.110 68.868 -0.790 0.000 0.868 35 T HN 0.547 nan 8.240 nan 0.000 0.444 36 T N -1.049 113.122 114.554 -0.639 0.000 3.057 36 T HA 0.272 4.623 4.350 0.002 0.000 0.254 36 T C 0.783 175.335 174.700 -0.248 0.000 1.094 36 T CA -0.254 61.370 62.100 -0.792 0.000 1.088 36 T CB -0.383 67.949 68.868 -0.892 0.000 0.934 36 T HN 0.065 nan 8.240 nan 0.000 0.497 37 M N 2.609 122.097 119.600 -0.188 0.000 2.261 37 M HA 0.392 4.873 4.480 0.002 0.000 0.350 37 M C 1.391 177.607 176.300 -0.140 0.000 1.343 37 M CA 0.729 55.949 55.300 -0.133 0.000 1.003 37 M CB -0.669 31.860 32.600 -0.118 0.000 1.848 37 M HN 0.615 nan 8.290 nan 0.000 0.456 38 G N 2.847 111.541 108.800 -0.177 0.000 2.159 38 G HA2 -0.199 3.763 3.960 0.002 0.000 0.256 38 G HA3 -0.199 3.763 3.960 0.002 0.000 0.256 38 G C -0.133 174.503 174.900 -0.440 0.000 0.977 38 G CA 0.187 45.108 45.100 -0.297 0.000 0.652 38 G HN 0.895 nan 8.290 nan 0.000 0.531 39 H N -0.310 118.776 119.070 0.028 0.000 2.768 39 H HA 0.405 4.962 4.556 0.002 0.000 0.371 39 H C -2.653 172.720 175.328 0.074 0.000 1.151 39 H CA -1.871 54.241 56.048 0.107 0.000 1.165 39 H CB 2.074 32.029 29.762 0.322 0.000 1.722 39 H HN 0.011 nan 8.280 nan 0.000 0.543 40 P HA -0.026 nan 4.420 nan 0.000 0.265 40 P C -0.456 176.891 177.300 0.078 0.000 1.193 40 P CA -0.252 62.898 63.100 0.084 0.000 0.765 40 P CB 0.577 32.317 31.700 0.067 0.000 0.823 41 L N 5.082 126.280 121.223 -0.042 0.000 2.272 41 L HA 0.339 4.680 4.340 0.002 0.000 0.289 41 L C -0.222 176.608 176.870 -0.067 0.000 1.032 41 L CA -0.268 54.496 54.840 -0.126 0.000 0.810 41 L CB 0.585 42.421 42.059 -0.371 0.000 1.205 41 L HN 0.252 nan 8.230 nan 0.000 0.422 42 I N 5.664 126.209 120.570 -0.043 0.000 2.312 42 I HA 0.429 4.600 4.170 0.002 0.000 0.290 42 I C 0.094 176.178 176.117 -0.056 0.000 1.008 42 I CA -0.349 60.888 61.300 -0.105 0.000 1.226 42 I CB 0.898 38.721 38.000 -0.295 0.000 1.371 42 I HN 0.582 nan 8.210 nan 0.000 0.468 43 M N 3.783 123.369 119.600 -0.024 0.000 2.457 43 M HA 0.711 5.192 4.480 0.002 0.000 0.300 43 M C 0.179 176.459 176.300 -0.033 0.000 1.141 43 M CA -0.742 54.562 55.300 0.007 0.000 0.901 43 M CB 2.019 34.713 32.600 0.157 0.000 1.687 43 M HN 0.449 nan 8.290 nan 0.000 0.449 44 G N 1.464 110.219 108.800 -0.074 0.000 2.554 44 G HA2 0.101 4.062 3.960 0.002 0.000 0.238 44 G HA3 0.101 4.062 3.960 0.002 0.000 0.238 44 G C 0.647 175.519 174.900 -0.048 0.000 1.259 44 G CA -0.386 44.669 45.100 -0.075 0.000 0.843 44 G HN 0.953 nan 8.290 nan 0.000 0.582 45 R N 0.968 121.406 120.500 -0.103 0.000 2.103 45 R HA -0.119 4.223 4.340 0.002 0.000 0.242 45 R C 2.298 178.593 176.300 -0.008 0.000 1.142 45 R CA 1.804 57.832 56.100 -0.120 0.000 0.960 45 R CB -0.272 29.840 30.300 -0.314 0.000 0.858 45 R HN 0.664 nan 8.270 nan 0.000 0.439 46 K N 0.057 120.435 120.400 -0.037 0.000 2.025 46 K HA -0.144 4.177 4.320 0.002 0.000 0.207 46 K C 1.924 178.510 176.600 -0.024 0.000 1.049 46 K CA 1.372 57.644 56.287 -0.026 0.000 0.933 46 K CB -0.390 32.084 32.500 -0.044 0.000 0.714 46 K HN 0.146 nan 8.250 nan 0.000 0.438 47 N N 1.282 119.961 118.700 -0.035 0.000 2.036 47 N HA -0.264 4.477 4.740 0.002 0.000 0.195 47 N C 1.756 177.273 175.510 0.011 0.000 1.037 47 N CA 1.669 54.694 53.050 -0.041 0.000 0.855 47 N CB -0.560 37.886 38.487 -0.067 0.000 1.033 47 N HN 0.231 nan 8.380 nan 0.000 0.423 48 Y N 1.204 121.497 120.300 -0.011 0.000 2.128 48 Y HA -0.120 4.431 4.550 0.002 0.000 0.284 48 Y C 2.101 178.021 175.900 0.033 0.000 1.154 48 Y CA 2.070 60.187 58.100 0.028 0.000 1.149 48 Y CB -0.370 38.117 38.460 0.045 0.000 0.976 48 Y HN 0.265 nan 8.280 nan 0.000 0.505 49 E N -0.284 119.920 120.200 0.005 0.000 2.153 49 E HA -0.192 4.160 4.350 0.002 0.000 0.194 49 E C 2.270 178.783 176.600 -0.145 0.000 0.988 49 E CA 0.793 57.167 56.400 -0.044 0.000 0.811 49 E CB -0.270 29.483 29.700 0.088 0.000 0.746 49 E HN 0.593 nan 8.360 nan 0.000 0.466 50 A N 0.909 123.650 122.820 -0.133 0.000 2.015 50 A HA -0.111 4.211 4.320 0.002 0.000 0.219 50 A C 2.077 179.559 177.584 -0.170 0.000 1.163 50 A CA 0.756 52.715 52.037 -0.130 0.000 0.646 50 A CB -0.332 18.600 19.000 -0.113 0.000 0.806 50 A HN 0.111 nan 8.150 nan 0.000 0.448 51 I N -1.389 119.032 120.570 -0.249 0.000 2.193 51 I HA -0.003 4.168 4.170 0.002 0.000 0.240 51 I C 2.162 178.085 176.117 -0.324 0.000 1.084 51 I CA 1.240 62.380 61.300 -0.266 0.000 1.365 51 I CB -0.373 37.461 38.000 -0.276 0.000 1.064 51 I HN 0.470 nan 8.210 nan 0.000 0.410 52 G N 1.461 109.931 108.800 -0.549 0.000 2.205 52 G HA2 -0.281 3.680 3.960 0.002 0.000 0.261 52 G HA3 -0.281 3.680 3.960 0.002 0.000 0.261 52 G C 0.450 175.211 174.900 -0.231 0.000 0.980 52 G CA 0.418 45.306 45.100 -0.355 0.000 0.632 52 G HN 0.563 nan 8.290 nan 0.000 0.533 53 R N -0.867 119.487 120.500 -0.243 0.000 2.668 53 R HA 0.616 4.957 4.340 0.002 0.000 0.272 53 R C -3.453 172.927 176.300 0.132 0.000 1.019 53 R CA -2.075 54.033 56.100 0.013 0.000 0.894 53 R CB 1.179 31.477 30.300 -0.004 0.000 1.228 53 R HN 0.036 nan 8.270 nan 0.000 0.460 54 P HA 0.057 nan 4.420 nan 0.000 0.266 54 P C -0.543 176.813 177.300 0.093 0.000 1.195 54 P CA -0.103 63.118 63.100 0.202 0.000 0.768 54 P CB 0.473 32.237 31.700 0.106 0.000 0.838 55 L N 5.432 126.695 121.223 0.068 0.000 2.319 55 L HA 0.316 4.658 4.340 0.002 0.000 0.280 55 L C -1.718 175.137 176.870 -0.023 0.000 1.099 55 L CA -2.070 52.772 54.840 0.003 0.000 0.828 55 L CB 0.203 42.240 42.059 -0.038 0.000 1.150 55 L HN 0.232 nan 8.230 nan 0.000 0.442 56 P HA 0.069 nan 4.420 nan 0.000 0.271 56 P C 0.755 178.026 177.300 -0.049 0.000 1.218 56 P CA 0.288 63.371 63.100 -0.029 0.000 0.780 56 P CB 1.109 32.795 31.700 -0.023 0.000 0.901 57 G N 1.475 110.246 108.800 -0.047 0.000 2.162 57 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 57 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 57 G C 0.114 174.969 174.900 -0.074 0.000 0.976 57 G CA -0.028 45.036 45.100 -0.060 0.000 0.655 57 G HN 0.671 nan 8.290 nan 0.000 0.533 58 R N -0.825 119.633 120.500 -0.070 0.000 2.725 58 R HA 0.544 4.885 4.340 0.002 0.000 0.277 58 R C 0.025 176.293 176.300 -0.053 0.000 0.987 58 R CA -1.048 55.009 56.100 -0.071 0.000 0.901 58 R CB 1.244 31.478 30.300 -0.110 0.000 1.207 58 R HN 0.170 nan 8.270 nan 0.000 0.463 59 R N 1.729 122.208 120.500 -0.036 0.000 2.404 59 R HA 0.064 4.405 4.340 0.002 0.000 0.315 59 R C -0.632 175.640 176.300 -0.046 0.000 1.032 59 R CA 0.079 56.161 56.100 -0.030 0.000 0.992 59 R CB 0.039 30.333 30.300 -0.011 0.000 0.959 59 R HN 0.379 nan 8.270 nan 0.000 0.428 60 N N 3.507 122.174 118.700 -0.054 0.000 2.420 60 N HA 0.247 4.988 4.740 0.002 0.000 0.249 60 N C -0.782 174.668 175.510 -0.100 0.000 1.033 60 N CA -0.104 52.903 53.050 -0.071 0.000 0.944 60 N CB 0.973 39.430 38.487 -0.050 0.000 1.113 60 N HN 0.380 nan 8.380 nan 0.000 0.502 61 I N 3.211 123.726 120.570 -0.091 0.000 2.382 61 I HA 0.387 4.558 4.170 0.002 0.000 0.286 61 I C -0.346 175.702 176.117 -0.115 0.000 1.002 61 I CA -0.597 60.644 61.300 -0.098 0.000 1.135 61 I CB 1.159 39.120 38.000 -0.065 0.000 1.288 61 I HN 0.267 nan 8.210 nan 0.000 0.448 62 I N 6.769 127.247 120.570 -0.153 0.000 2.336 62 I HA 0.337 4.508 4.170 0.002 0.000 0.292 62 I C -0.338 175.674 176.117 -0.175 0.000 0.991 62 I CA -0.884 60.322 61.300 -0.156 0.000 1.227 62 I CB 1.624 39.517 38.000 -0.178 0.000 1.366 62 I HN 0.174 nan 8.210 nan 0.000 0.466 63 V N 5.044 124.869 119.914 -0.149 0.000 2.370 63 V HA 0.528 4.649 4.120 0.002 0.000 0.279 63 V C 0.108 176.079 176.094 -0.204 0.000 1.029 63 V CA -0.176 62.033 62.300 -0.152 0.000 0.870 63 V CB 1.328 33.135 31.823 -0.027 0.000 0.984 63 V HN 0.850 nan 8.190 nan 0.000 0.451 64 T N 4.120 118.527 114.554 -0.246 0.000 2.889 64 T HA 0.387 4.739 4.350 0.002 0.000 0.315 64 T C 0.499 175.167 174.700 -0.055 0.000 1.291 64 T CA -0.650 61.312 62.100 -0.231 0.000 1.028 64 T CB 1.727 70.322 68.868 -0.455 0.000 1.235 64 T HN 0.621 nan 8.240 nan 0.000 0.491 65 R N 1.685 122.173 120.500 -0.020 0.000 2.299 65 R HA 0.158 4.499 4.340 0.002 0.000 0.197 65 R C 0.760 177.111 176.300 0.085 0.000 0.971 65 R CA 0.045 56.175 56.100 0.050 0.000 1.030 65 R CB -0.074 30.227 30.300 0.001 0.000 0.932 65 R HN 0.531 nan 8.270 nan 0.000 0.477 66 N N 1.897 120.646 118.700 0.082 0.000 2.402 66 N HA -0.044 4.697 4.740 0.002 0.000 0.259 66 N C 0.518 176.128 175.510 0.167 0.000 1.167 66 N CA -0.165 52.942 53.050 0.095 0.000 0.949 66 N CB 0.613 39.149 38.487 0.081 0.000 1.212 66 N HN 0.051 nan 8.380 nan 0.000 0.493 67 E N 2.412 122.618 120.200 0.009 0.000 2.482 67 E HA -0.055 4.297 4.350 0.002 0.000 0.196 67 E C 1.219 177.819 176.600 0.000 0.000 1.047 67 E CA 0.252 56.556 56.400 -0.161 0.000 0.869 67 E CB 0.328 29.869 29.700 -0.266 0.000 0.836 67 E HN 0.756 nan 8.360 nan 0.000 0.520 68 G N 0.013 108.863 108.800 0.083 0.000 3.277 68 G HA2 -0.058 3.903 3.960 0.002 0.000 0.243 68 G HA3 -0.058 3.903 3.960 0.002 0.000 0.243 68 G C 0.027 175.022 174.900 0.159 0.000 1.107 68 G CA -0.427 44.755 45.100 0.136 0.000 0.771 68 G HN 0.117 nan 8.290 nan 0.000 0.544 69 Y N 2.532 122.805 120.300 -0.044 0.000 2.442 69 Y HA 0.381 4.932 4.550 0.002 0.000 0.330 69 Y C -0.037 175.671 175.900 -0.321 0.000 1.129 69 Y CA -0.166 57.886 58.100 -0.079 0.000 1.365 69 Y CB 0.228 38.656 38.460 -0.054 0.000 1.233 69 Y HN 0.170 nan 8.280 nan 0.000 0.529 70 H N 4.410 123.227 119.070 -0.422 0.000 2.865 70 H HA 0.554 5.111 4.556 0.002 0.000 0.362 70 H C -1.474 173.584 175.328 -0.450 0.000 1.114 70 H CA -0.777 55.085 56.048 -0.309 0.000 1.208 70 H CB 1.925 31.601 29.762 -0.142 0.000 1.727 70 H HN 0.537 nan 8.280 nan 0.000 0.534 71 V N 2.981 122.778 119.914 -0.193 0.000 2.733 71 V HA 0.236 4.357 4.120 0.002 0.000 0.306 71 V C -0.463 175.593 176.094 -0.063 0.000 1.084 71 V CA -0.788 61.422 62.300 -0.150 0.000 0.905 71 V CB 2.001 33.719 31.823 -0.176 0.000 1.010 71 V HN 0.914 nan 8.190 nan 0.000 0.424 72 E N 4.968 125.152 120.200 -0.028 0.000 2.384 72 E HA 0.496 4.847 4.350 0.002 0.000 0.266 72 E C 0.871 177.469 176.600 -0.003 0.000 1.012 72 E CA 0.179 56.572 56.400 -0.012 0.000 0.901 72 E CB 0.968 30.663 29.700 -0.009 0.000 0.967 72 E HN 1.860 nan 8.360 nan 0.000 0.435 73 G N 2.019 110.814 108.800 -0.008 0.000 2.159 73 G HA2 -0.286 3.675 3.960 0.002 0.000 0.256 73 G HA3 -0.286 3.675 3.960 0.002 0.000 0.256 73 G C -0.048 174.836 174.900 -0.027 0.000 0.977 73 G CA 0.113 45.210 45.100 -0.006 0.000 0.652 73 G HN 0.671 nan 8.290 nan 0.000 0.531 74 C N -0.192 119.072 119.300 -0.059 0.000 2.994 74 C HA 0.753 5.214 4.460 0.002 0.000 0.304 74 C C 0.090 175.028 174.990 -0.086 0.000 1.273 74 C CA -1.057 57.894 59.018 -0.113 0.000 1.537 74 C CB 1.982 29.567 27.740 -0.260 0.000 2.001 74 C HN 0.524 nan 8.230 nan 0.000 0.471 75 E N 0.382 120.528 120.200 -0.089 0.000 2.202 75 E HA 0.651 5.002 4.350 0.002 0.000 0.272 75 E C -1.290 175.252 176.600 -0.096 0.000 0.951 75 E CA -0.505 55.857 56.400 -0.063 0.000 0.813 75 E CB 1.800 31.476 29.700 -0.040 0.000 1.151 75 E HN 0.388 nan 8.360 nan 0.000 0.398 76 V N 1.551 121.407 119.914 -0.097 0.000 2.495 76 V HA 0.696 4.817 4.120 0.002 0.000 0.298 76 V C -0.366 175.568 176.094 -0.267 0.000 1.031 76 V CA -0.586 61.606 62.300 -0.179 0.000 0.871 76 V CB 1.381 33.104 31.823 -0.167 0.000 0.988 76 V HN 0.792 nan 8.190 nan 0.000 0.432 77 A N 2.483 125.087 122.820 -0.360 0.000 2.423 77 A HA 0.830 5.151 4.320 0.002 0.000 0.304 77 A C -0.408 176.851 177.584 -0.542 0.000 1.104 77 A CA -0.461 51.374 52.037 -0.335 0.000 0.757 77 A CB 1.133 20.058 19.000 -0.125 0.000 1.313 77 A HN 0.997 nan 8.150 nan 0.000 0.423 78 H N -0.146 118.893 119.070 -0.051 0.000 3.058 78 H HA 0.396 4.953 4.556 0.002 0.000 0.266 78 H C 0.166 175.446 175.328 -0.079 0.000 1.135 78 H CA 0.651 56.660 56.048 -0.064 0.000 1.174 78 H CB 0.682 30.411 29.762 -0.055 0.000 1.581 78 H HN 0.743 nan 8.280 nan 0.000 0.553 79 S N -1.724 113.959 115.700 -0.027 0.000 2.611 79 S HA 0.186 4.657 4.470 0.002 0.000 0.268 79 S C 0.533 175.000 174.600 -0.221 0.000 1.156 79 S CA -0.576 57.556 58.200 -0.113 0.000 0.817 79 S CB 1.005 64.153 63.200 -0.086 0.000 1.122 79 S HN -0.136 nan 8.310 nan 0.000 0.466 80 V N 1.580 121.239 119.914 -0.426 0.000 2.343 80 V HA -0.125 3.996 4.120 0.002 0.000 0.247 80 V C 2.593 178.250 176.094 -0.728 0.000 1.051 80 V CA 2.217 64.046 62.300 -0.784 0.000 1.036 80 V CB -0.908 30.281 31.823 -1.058 0.000 0.654 80 V HN 0.885 nan 8.190 nan 0.000 0.451 81 E N -0.193 119.760 120.200 -0.411 0.000 2.153 81 E HA -0.247 4.104 4.350 0.002 0.000 0.194 81 E C 2.182 178.739 176.600 -0.072 0.000 0.988 81 E CA 1.227 57.512 56.400 -0.192 0.000 0.811 81 E CB -0.112 29.549 29.700 -0.064 0.000 0.746 81 E HN 0.751 nan 8.360 nan 0.000 0.466 82 E N 0.727 120.883 120.200 -0.073 0.000 2.107 82 E HA -0.111 4.240 4.350 0.002 0.000 0.191 82 E C 2.135 178.742 176.600 0.011 0.000 0.982 82 E CA 0.628 57.025 56.400 -0.004 0.000 0.809 82 E CB 0.273 29.985 29.700 0.021 0.000 0.756 82 E HN -0.026 nan 8.360 nan 0.000 0.459 83 V N 0.804 120.704 119.914 -0.024 0.000 2.287 83 V HA -0.265 3.857 4.120 0.002 0.000 0.248 83 V C 2.090 178.282 176.094 0.165 0.000 1.053 83 V CA 1.870 64.196 62.300 0.043 0.000 1.027 83 V CB -0.658 31.223 31.823 0.096 0.000 0.646 83 V HN 0.373 nan 8.190 nan 0.000 0.447 84 F N 0.038 119.996 119.950 0.015 0.000 2.171 84 F HA -0.207 4.321 4.527 0.002 0.000 0.300 84 F C 2.596 178.397 175.800 0.002 0.000 1.090 84 F CA 1.272 59.264 58.000 -0.013 0.000 1.293 84 F CB -0.094 38.867 39.000 -0.066 0.000 1.013 84 F HN 0.234 nan 8.300 nan 0.000 0.486 85 E N 1.373 121.685 120.200 0.187 0.000 2.028 85 E HA -0.178 4.173 4.350 0.002 0.000 0.191 85 E C 2.071 178.724 176.600 0.089 0.000 0.988 85 E CA 1.217 57.682 56.400 0.108 0.000 0.799 85 E CB -0.522 29.222 29.700 0.073 0.000 0.755 85 E HN 0.352 nan 8.360 nan 0.000 0.447 86 L N -0.431 120.841 121.223 0.082 0.000 2.079 86 L HA -0.200 4.141 4.340 0.002 0.000 0.210 86 L C 1.666 178.578 176.870 0.071 0.000 1.081 86 L CA 1.051 55.929 54.840 0.063 0.000 0.752 86 L CB -0.179 41.907 42.059 0.045 0.000 0.896 86 L HN 0.313 nan 8.230 nan 0.000 0.433 87 C N -0.574 118.787 119.300 0.101 0.000 2.668 87 C HA 0.073 4.534 4.460 0.002 0.000 0.301 87 C C 2.202 177.247 174.990 0.092 0.000 1.351 87 C CA -0.820 58.257 59.018 0.098 0.000 1.757 87 C CB -0.955 26.855 27.740 0.118 0.000 2.179 87 C HN 0.471 nan 8.230 nan 0.000 0.586 88 K N 1.026 121.476 120.400 0.084 0.000 2.152 88 K HA -0.110 4.211 4.320 0.002 0.000 0.206 88 K C 0.870 177.517 176.600 0.080 0.000 1.048 88 K CA 1.509 57.835 56.287 0.063 0.000 0.933 88 K CB -0.170 32.364 32.500 0.057 0.000 0.721 88 K HN 0.358 nan 8.250 nan 0.000 0.447 89 N N 0.949 119.696 118.700 0.078 0.000 2.230 89 N HA 0.059 4.800 4.740 0.002 0.000 0.202 89 N C -0.531 175.023 175.510 0.075 0.000 1.119 89 N CA 0.155 53.253 53.050 0.079 0.000 0.851 89 N CB 0.432 38.957 38.487 0.063 0.000 0.990 89 N HN 0.269 nan 8.380 nan 0.000 0.497 90 E N 0.659 120.907 120.200 0.079 0.000 2.366 90 E HA 0.008 4.360 4.350 0.002 0.000 0.266 90 E C 0.790 177.443 176.600 0.089 0.000 1.051 90 E CA -0.029 56.424 56.400 0.088 0.000 0.884 90 E CB 1.671 31.427 29.700 0.093 0.000 1.006 90 E HN 0.116 nan 8.360 nan 0.000 0.417 91 E N 1.704 121.969 120.200 0.109 0.000 2.046 91 E HA -0.103 4.249 4.350 0.002 0.000 0.190 91 E C -0.009 176.610 176.600 0.032 0.000 0.982 91 E CA 1.113 57.566 56.400 0.088 0.000 0.800 91 E CB 0.421 30.202 29.700 0.135 0.000 0.756 91 E HN 0.486 nan 8.360 nan 0.000 0.449 92 E N -0.392 119.808 120.200 0.001 0.000 2.335 92 E HA 0.335 4.686 4.350 0.002 0.000 0.280 92 E C -1.282 175.196 176.600 -0.204 0.000 0.918 92 E CA -0.603 55.680 56.400 -0.194 0.000 0.765 92 E CB 1.122 30.552 29.700 -0.450 0.000 1.218 92 E HN 0.219 nan 8.360 nan 0.000 0.425 93 I N -0.153 120.278 120.570 -0.231 0.000 2.740 93 I HA 0.609 4.780 4.170 0.002 0.000 0.303 93 I C -1.333 174.590 176.117 -0.324 0.000 1.044 93 I CA -1.023 60.190 61.300 -0.144 0.000 1.064 93 I CB 1.478 39.475 38.000 -0.004 0.000 1.249 93 I HN 0.335 nan 8.210 nan 0.000 0.433 94 F N 5.472 125.426 119.950 0.007 0.000 2.375 94 F HA 0.472 5.000 4.527 0.002 0.000 0.361 94 F C 0.091 175.927 175.800 0.060 0.000 1.117 94 F CA -0.829 57.204 58.000 0.056 0.000 1.037 94 F CB 1.339 40.336 39.000 -0.006 0.000 1.192 94 F HN 0.214 nan 8.300 nan 0.000 0.452 95 I N 4.412 125.117 120.570 0.225 0.000 2.517 95 I HA -0.073 4.098 4.170 0.002 0.000 0.285 95 I C 0.408 176.670 176.117 0.241 0.000 1.106 95 I CA 0.323 61.636 61.300 0.022 0.000 1.402 95 I CB -0.174 37.717 38.000 -0.182 0.000 1.399 95 I HN 0.614 nan 8.210 nan 0.000 0.535 96 F N 4.576 124.454 119.950 -0.120 0.000 2.682 96 F HA 0.470 4.998 4.527 0.002 0.000 0.308 96 F C 1.062 176.707 175.800 -0.258 0.000 1.093 96 F CA 0.242 58.221 58.000 -0.035 0.000 1.244 96 F CB 0.418 39.406 39.000 -0.020 0.000 1.052 96 F HN 0.689 nan 8.300 nan 0.000 0.573 97 G N 0.136 108.451 108.800 -0.808 0.000 2.566 97 G HA2 0.177 4.138 3.960 0.002 0.000 0.599 97 G HA3 0.177 4.138 3.960 0.002 0.000 0.599 97 G C 0.250 174.823 174.900 -0.545 0.000 1.292 97 G CA -0.631 43.730 45.100 -1.231 0.000 0.922 97 G HN 0.599 nan 8.290 nan 0.000 0.514 98 G N -1.184 107.382 108.800 -0.390 0.000 2.783 98 G HA2 0.683 4.644 3.960 0.002 0.000 0.182 98 G HA3 0.683 4.644 3.960 0.002 0.000 0.182 98 G C 1.730 176.453 174.900 -0.295 0.000 1.516 98 G CA 1.530 46.421 45.100 -0.348 0.000 1.079 98 G HN 2.020 nan 8.290 nan 0.000 0.573 99 A N -0.943 121.896 122.820 0.031 0.000 1.908 99 A HA -0.110 4.212 4.320 0.002 0.000 0.218 99 A C 2.325 179.978 177.584 0.114 0.000 1.181 99 A CA 2.221 54.378 52.037 0.200 0.000 0.627 99 A CB -0.704 18.410 19.000 0.190 0.000 0.818 99 A HN 0.628 nan 8.150 nan 0.000 0.445 100 Q N -1.264 118.554 119.800 0.030 0.000 2.124 100 Q HA -0.142 4.200 4.340 0.002 0.000 0.202 100 Q C 1.927 177.944 176.000 0.028 0.000 0.977 100 Q CA 1.392 57.210 55.803 0.025 0.000 0.850 100 Q CB -0.277 28.459 28.738 -0.003 0.000 0.901 100 Q HN 0.616 nan 8.270 nan 0.000 0.429 101 I N -0.358 120.188 120.570 -0.041 0.000 2.353 101 I HA -0.188 3.983 4.170 0.002 0.000 0.248 101 I C 1.600 177.767 176.117 0.083 0.000 1.119 101 I CA 1.028 62.330 61.300 0.004 0.000 1.417 101 I CB -0.219 37.722 38.000 -0.098 0.000 1.078 101 I HN 0.071 nan 8.210 nan 0.000 0.421 102 F N 0.936 120.894 119.950 0.014 0.000 2.095 102 F HA -0.236 4.292 4.527 0.002 0.000 0.298 102 F C 2.370 178.267 175.800 0.162 0.000 1.104 102 F CA 1.352 59.310 58.000 -0.071 0.000 1.232 102 F CB -1.199 37.777 39.000 -0.040 0.000 0.987 102 F HN 0.130 nan 8.300 nan 0.000 0.475 103 D N 0.095 120.663 120.400 0.280 0.000 2.123 103 D HA -0.181 4.461 4.640 0.002 0.000 0.196 103 D C 2.619 179.032 176.300 0.188 0.000 0.992 103 D CA 0.871 54.983 54.000 0.186 0.000 0.833 103 D CB -0.696 40.165 40.800 0.102 0.000 0.954 103 D HN 0.197 nan 8.370 nan 0.000 0.455 104 L N -0.537 120.780 121.223 0.156 0.000 2.042 104 L HA -0.175 4.166 4.340 0.002 0.000 0.210 104 L C 1.781 178.664 176.870 0.021 0.000 1.076 104 L CA 1.296 56.146 54.840 0.017 0.000 0.749 104 L CB -0.179 41.825 42.059 -0.091 0.000 0.893 104 L HN 0.009 nan 8.230 nan 0.000 0.432 105 F N -1.670 118.480 119.950 0.333 0.000 2.765 105 F HA -0.032 4.497 4.527 0.003 0.000 0.302 105 F C 1.821 178.024 175.800 0.671 0.000 1.111 105 F CA -0.258 58.071 58.000 0.548 0.000 1.359 105 F CB 0.027 39.344 39.000 0.528 0.000 1.097 105 F HN -0.020 nan 8.300 nan 0.000 0.577 106 L N 1.809 123.424 121.223 0.653 0.000 2.043 106 L HA -0.134 4.207 4.340 0.002 0.000 0.212 106 L C -0.679 176.276 176.870 0.141 0.000 1.075 106 L CA 2.196 57.264 54.840 0.380 0.000 0.752 106 L CB -1.530 40.667 42.059 0.231 0.000 0.891 106 L HN -0.074 nan 8.230 nan 0.000 0.432 107 P HA -0.126 nan 4.420 nan 0.000 0.228 107 P C 0.243 177.344 177.300 -0.331 0.000 1.151 107 P CA 1.401 64.333 63.100 -0.279 0.000 0.770 107 P CB -0.074 31.278 31.700 -0.579 0.000 0.786 108 Y N -2.486 117.964 120.300 0.250 0.000 2.481 108 Y HA 0.130 4.681 4.550 0.002 0.000 0.247 108 Y C 0.882 176.943 175.900 0.270 0.000 1.151 108 Y CA -0.571 57.709 58.100 0.300 0.000 1.238 108 Y CB -0.316 38.400 38.460 0.427 0.000 1.179 108 Y HN -0.336 nan 8.280 nan 0.000 0.524 109 V N 1.895 121.974 119.914 0.275 0.000 2.599 109 V HA -0.045 4.076 4.120 0.002 0.000 0.300 109 V C 0.427 176.668 176.094 0.245 0.000 1.034 109 V CA 0.255 62.643 62.300 0.146 0.000 1.115 109 V CB 0.736 32.406 31.823 -0.255 0.000 0.934 109 V HN 0.308 nan 8.190 nan 0.000 0.485 110 D N 2.446 122.985 120.400 0.231 0.000 2.379 110 D HA 0.141 4.783 4.640 0.002 0.000 0.218 110 D C 0.653 177.060 176.300 0.178 0.000 1.006 110 D CA 0.610 54.671 54.000 0.102 0.000 0.893 110 D CB 0.917 41.774 40.800 0.094 0.000 1.019 110 D HN 0.611 nan 8.370 nan 0.000 0.503 111 K N 0.490 121.114 120.400 0.375 0.000 2.525 111 K HA 0.384 4.705 4.320 0.002 0.000 0.254 111 K C -2.036 174.850 176.600 0.477 0.000 0.934 111 K CA -0.707 55.840 56.287 0.433 0.000 0.802 111 K CB 2.128 34.786 32.500 0.264 0.000 1.295 111 K HN -0.170 nan 8.250 nan 0.000 0.433 112 L N 4.747 126.221 121.223 0.419 0.000 2.343 112 L HA 0.453 4.795 4.340 0.002 0.000 0.278 112 L C -1.874 175.208 176.870 0.353 0.000 0.996 112 L CA -0.342 54.714 54.840 0.361 0.000 0.831 112 L CB 0.859 42.967 42.059 0.082 0.000 1.232 112 L HN 0.535 nan 8.230 nan 0.000 0.413 113 Y N 6.256 126.794 120.300 0.397 0.000 2.504 113 Y HA 0.535 5.085 4.550 0.001 0.000 0.339 113 Y C -0.007 176.094 175.900 0.335 0.000 0.974 113 Y CA -0.714 57.635 58.100 0.415 0.000 1.232 113 Y CB 0.561 39.301 38.460 0.467 0.000 1.108 113 Y HN 0.350 nan 8.280 nan 0.000 0.509 114 I N 3.220 124.043 120.570 0.421 0.000 2.389 114 I HA 0.293 4.465 4.170 0.002 0.000 0.288 114 I C -0.260 176.046 176.117 0.314 0.000 0.999 114 I CA -0.664 60.779 61.300 0.240 0.000 1.129 114 I CB 1.848 39.916 38.000 0.114 0.000 1.288 114 I HN 0.408 nan 8.210 nan 0.000 0.444 115 T N 6.315 121.011 114.554 0.236 0.000 2.743 115 T HA 0.264 4.615 4.350 0.002 0.000 0.293 115 T C 0.003 174.762 174.700 0.098 0.000 0.945 115 T CA -0.579 61.632 62.100 0.184 0.000 1.030 115 T CB 0.551 69.501 68.868 0.137 0.000 0.912 115 T HN 0.400 nan 8.240 nan 0.000 0.483 116 K N 3.833 124.349 120.400 0.193 0.000 2.293 116 K HA 0.445 4.767 4.320 0.002 0.000 0.267 116 K C -0.448 176.286 176.600 0.223 0.000 1.010 116 K CA -0.459 55.933 56.287 0.175 0.000 0.875 116 K CB 1.328 33.963 32.500 0.226 0.000 1.106 116 K HN 0.543 nan 8.250 nan 0.000 0.450 117 I N 2.973 123.577 120.570 0.057 0.000 2.331 117 I HA 0.130 4.301 4.170 0.002 0.000 0.292 117 I C 0.542 176.811 176.117 0.252 0.000 0.998 117 I CA -0.599 60.735 61.300 0.056 0.000 1.267 117 I CB 0.778 38.542 38.000 -0.394 0.000 1.386 117 I HN 0.509 nan 8.210 nan 0.000 0.476 118 H N 5.989 125.122 119.070 0.106 0.000 2.768 118 H HA 0.230 4.787 4.556 0.002 0.000 0.219 118 H C -0.487 174.909 175.328 0.113 0.000 1.898 118 H CA -0.117 55.992 56.048 0.102 0.000 1.313 118 H CB -0.162 29.677 29.762 0.128 0.000 1.701 118 H HN 0.483 nan 8.280 nan 0.000 0.534 119 H N 0.568 119.644 119.070 0.009 0.000 3.046 119 H HA 0.387 4.944 4.556 0.002 0.000 0.361 119 H C -1.583 173.621 175.328 -0.207 0.000 1.235 119 H CA -0.670 55.258 56.048 -0.199 0.000 1.146 119 H CB 2.126 31.567 29.762 -0.535 0.000 1.859 119 H HN 0.391 nan 8.280 nan 0.000 0.548 120 A N 4.696 127.167 122.820 -0.581 0.000 2.322 120 A HA 0.477 4.798 4.320 0.002 0.000 0.327 120 A C -1.084 176.345 177.584 -0.258 0.000 1.394 120 A CA -0.476 51.409 52.037 -0.253 0.000 0.921 120 A CB -0.638 18.257 19.000 -0.174 0.000 1.153 120 A HN 0.351 nan 8.150 nan 0.000 0.523 121 F N 1.172 121.224 119.950 0.170 0.000 2.382 121 F HA 0.292 4.820 4.527 0.002 0.000 0.331 121 F C 1.042 176.908 175.800 0.109 0.000 1.121 121 F CA -0.176 57.953 58.000 0.217 0.000 1.183 121 F CB 0.847 39.999 39.000 0.254 0.000 1.207 121 F HN 0.465 nan 8.300 nan 0.000 0.555 122 E N 1.265 121.629 120.200 0.274 0.000 2.384 122 E HA 0.450 4.801 4.350 0.002 0.000 0.266 122 E C 0.238 176.910 176.600 0.120 0.000 1.012 122 E CA 0.022 56.519 56.400 0.162 0.000 0.901 122 E CB 0.969 30.742 29.700 0.121 0.000 0.967 122 E HN 0.814 nan 8.360 nan 0.000 0.435 123 G N 1.290 110.113 108.800 0.039 0.000 2.623 123 G HA2 0.341 4.303 3.960 0.002 0.000 0.290 123 G HA3 0.341 4.303 3.960 0.002 0.000 0.290 123 G C -0.749 174.060 174.900 -0.151 0.000 1.437 123 G CA -0.607 44.427 45.100 -0.109 0.000 0.798 123 G HN 0.444 nan 8.290 nan 0.000 0.488 124 D N -1.998 118.269 120.400 -0.221 0.000 2.510 124 D HA 0.224 4.865 4.640 0.002 0.000 0.234 124 D C 0.473 176.718 176.300 -0.091 0.000 1.178 124 D CA 0.154 54.116 54.000 -0.063 0.000 0.816 124 D CB 1.033 41.834 40.800 0.001 0.000 1.143 124 D HN 0.369 nan 8.370 nan 0.000 0.526 125 T N 0.266 114.598 114.554 -0.370 0.000 2.848 125 T HA 0.585 4.936 4.350 0.002 0.000 0.285 125 T C -1.203 173.266 174.700 -0.386 0.000 0.995 125 T CA -0.473 61.517 62.100 -0.184 0.000 0.970 125 T CB 1.214 70.024 68.868 -0.096 0.000 0.976 125 T HN -0.074 nan 8.240 nan 0.000 0.441 126 F N 1.447 121.465 119.950 0.113 0.000 2.563 126 F HA 0.612 5.140 4.527 0.002 0.000 0.316 126 F C -0.230 175.698 175.800 0.213 0.000 1.076 126 F CA -1.551 56.539 58.000 0.151 0.000 0.921 126 F CB 1.208 40.270 39.000 0.103 0.000 1.209 126 F HN 0.490 nan 8.300 nan 0.000 0.462 127 F N 5.688 125.785 119.950 0.244 0.000 2.456 127 F HA 0.420 4.948 4.527 0.003 0.000 0.358 127 F C -2.008 173.873 175.800 0.133 0.000 1.095 127 F CA -2.751 55.327 58.000 0.130 0.000 1.216 127 F CB 0.383 39.381 39.000 -0.005 0.000 1.125 127 F HN 0.178 nan 8.300 nan 0.000 0.549 128 P HA -0.040 nan 4.420 nan 0.000 0.267 128 P C -0.755 176.347 177.300 -0.331 0.000 1.200 128 P CA 0.025 62.922 63.100 -0.338 0.000 0.772 128 P CB 0.479 31.982 31.700 -0.330 0.000 0.855 129 E N 2.233 122.343 120.200 -0.150 0.000 2.413 129 E HA 0.131 4.482 4.350 0.002 0.000 0.263 129 E C 0.110 176.622 176.600 -0.145 0.000 1.015 129 E CA 0.624 56.959 56.400 -0.109 0.000 0.916 129 E CB 0.271 29.925 29.700 -0.077 0.000 0.947 129 E HN 0.456 nan 8.360 nan 0.000 0.440 130 M N 1.666 121.182 119.600 -0.139 0.000 2.386 130 M HA 0.157 4.638 4.480 0.002 0.000 0.293 130 M C -0.673 175.543 176.300 -0.139 0.000 1.120 130 M CA -0.963 54.238 55.300 -0.164 0.000 0.909 130 M CB 2.190 34.624 32.600 -0.277 0.000 1.661 130 M HN 0.182 nan 8.290 nan 0.000 0.452 131 D N 3.087 123.445 120.400 -0.071 0.000 2.325 131 D HA 0.225 4.867 4.640 0.002 0.000 0.251 131 D C 0.329 176.640 176.300 0.018 0.000 1.196 131 D CA -0.038 53.948 54.000 -0.023 0.000 0.866 131 D CB 0.911 41.724 40.800 0.021 0.000 1.101 131 D HN 0.467 nan 8.370 nan 0.000 0.476 132 M N 2.188 121.768 119.600 -0.033 0.000 2.563 132 M HA 0.048 4.529 4.480 0.002 0.000 0.231 132 M C 0.290 176.749 176.300 0.264 0.000 1.136 132 M CA 0.137 55.436 55.300 -0.001 0.000 1.026 132 M CB -1.015 31.460 32.600 -0.209 0.000 1.597 132 M HN 0.201 nan 8.290 nan 0.000 0.495 133 T N 2.334 117.007 114.554 0.198 0.000 2.930 133 T HA 0.137 4.488 4.350 0.002 0.000 0.306 133 T C 0.882 175.685 174.700 0.170 0.000 1.045 133 T CA -0.026 62.164 62.100 0.151 0.000 1.134 133 T CB 0.354 69.270 68.868 0.079 0.000 0.961 133 T HN 0.391 nan 8.240 nan 0.000 0.545 134 N N -1.155 117.593 118.700 0.080 0.000 2.909 134 N HA -0.141 4.600 4.740 0.002 0.000 0.242 134 N C -1.176 174.258 175.510 -0.127 0.000 0.975 134 N CA 1.040 54.067 53.050 -0.039 0.000 0.921 134 N CB -1.627 36.792 38.487 -0.114 0.000 1.112 134 N HN 0.741 nan 8.380 nan 0.000 0.581 135 W N 1.228 122.545 121.300 0.028 0.000 2.573 135 W HA 0.560 5.221 4.660 0.001 0.000 0.326 135 W C 0.532 177.126 176.519 0.124 0.000 1.049 135 W CA -0.568 56.818 57.345 0.068 0.000 1.220 135 W CB 1.259 30.738 29.460 0.032 0.000 1.373 135 W HN -0.200 nan 8.180 nan 0.000 0.507 136 K N 2.736 123.364 120.400 0.380 0.000 2.345 136 K HA 0.205 4.526 4.320 0.002 0.000 0.255 136 K C -0.607 176.178 176.600 0.309 0.000 0.934 136 K CA -0.641 55.810 56.287 0.274 0.000 0.801 136 K CB 1.589 34.176 32.500 0.144 0.000 1.137 136 K HN 0.609 nan 8.250 nan 0.000 0.424 137 E N 3.289 123.625 120.200 0.225 0.000 2.299 137 E HA 0.020 4.372 4.350 0.002 0.000 0.272 137 E C 0.606 177.202 176.600 -0.006 0.000 1.043 137 E CA -0.167 56.199 56.400 -0.057 0.000 0.895 137 E CB 0.681 30.318 29.700 -0.105 0.000 1.011 137 E HN 0.487 nan 8.360 nan 0.000 0.432 138 V N 2.918 122.827 119.914 -0.009 0.000 3.643 138 V HA 0.403 4.524 4.120 0.002 0.000 0.280 138 V C -0.157 176.033 176.094 0.159 0.000 1.351 138 V CA -0.216 62.123 62.300 0.066 0.000 1.073 138 V CB -0.269 31.595 31.823 0.068 0.000 0.863 138 V HN 0.501 nan 8.190 nan 0.000 0.436 139 F N -0.480 119.418 119.950 -0.086 0.000 2.690 139 F HA 0.729 5.257 4.527 0.002 0.000 0.311 139 F C -1.683 174.064 175.800 -0.088 0.000 1.111 139 F CA -0.724 57.245 58.000 -0.052 0.000 1.003 139 F CB 1.896 40.891 39.000 -0.008 0.000 1.283 139 F HN -0.118 nan 8.300 nan 0.000 0.442 140 V N 5.318 124.662 119.914 -0.951 0.000 2.817 140 V HA 0.738 4.859 4.120 0.002 0.000 0.303 140 V C -1.961 173.571 176.094 -0.937 0.000 1.151 140 V CA 0.055 61.871 62.300 -0.806 0.000 0.929 140 V CB 2.081 33.626 31.823 -0.462 0.000 1.030 140 V HN 0.959 nan 8.190 nan 0.000 0.427 141 E N 4.406 124.232 120.200 -0.624 0.000 2.372 141 E HA 0.462 4.814 4.350 0.002 0.000 0.279 141 E C -1.536 174.893 176.600 -0.285 0.000 0.946 141 E CA -1.073 55.124 56.400 -0.338 0.000 0.769 141 E CB 2.075 31.642 29.700 -0.221 0.000 1.230 141 E HN 0.605 nan 8.360 nan 0.000 0.442 142 K N 1.511 121.653 120.400 -0.430 0.000 2.350 142 K HA 0.322 4.644 4.320 0.002 0.000 0.279 142 K C 0.191 176.326 176.600 -0.774 0.000 1.027 142 K CA 0.091 55.773 56.287 -1.008 0.000 0.969 142 K CB 0.697 32.658 32.500 -0.898 0.000 0.954 142 K HN 0.649 nan 8.250 nan 0.000 0.474 143 G N 3.028 111.109 108.800 -1.199 0.000 2.599 143 G HA2 0.159 4.120 3.960 0.002 0.000 0.264 143 G HA3 0.159 4.120 3.960 0.002 0.000 0.264 143 G C -0.628 173.742 174.900 -0.883 0.000 1.200 143 G CA -0.797 43.566 45.100 -1.228 0.000 0.896 143 G HN 0.644 nan 8.290 nan 0.000 0.536 144 L N 0.987 121.966 121.223 -0.408 0.000 2.369 144 L HA 0.277 4.618 4.340 0.002 0.000 0.279 144 L C -0.177 176.636 176.870 -0.095 0.000 1.108 144 L CA 0.022 54.764 54.840 -0.164 0.000 0.852 144 L CB 0.463 42.538 42.059 0.026 0.000 1.169 144 L HN 0.359 nan 8.230 nan 0.000 0.452 145 T N 4.255 118.727 114.554 -0.136 0.000 2.758 145 T HA 0.493 4.845 4.350 0.002 0.000 0.285 145 T C -0.638 174.045 174.700 -0.029 0.000 0.981 145 T CA -0.584 61.492 62.100 -0.041 0.000 0.965 145 T CB 1.283 70.095 68.868 -0.093 0.000 0.927 145 T HN 0.771 nan 8.240 nan 0.000 0.448 146 D N 1.099 121.497 120.400 -0.003 0.000 2.946 146 D HA 0.175 4.816 4.640 0.002 0.000 0.337 146 D C 0.999 177.285 176.300 -0.022 0.000 1.332 146 D CA -0.726 53.266 54.000 -0.014 0.000 0.935 146 D CB 0.245 41.043 40.800 -0.003 0.000 1.440 146 D HN 0.272 nan 8.370 nan 0.000 0.540 147 E N 0.357 120.545 120.200 -0.020 0.000 2.160 147 E HA -0.189 4.162 4.350 0.002 0.000 0.195 147 E C 1.085 177.670 176.600 -0.024 0.000 0.991 147 E CA 1.127 57.511 56.400 -0.027 0.000 0.810 147 E CB -0.337 29.353 29.700 -0.018 0.000 0.742 147 E HN 0.407 nan 8.360 nan 0.000 0.466 148 K N 0.496 120.894 120.400 -0.004 0.000 2.361 148 K HA 0.114 4.435 4.320 0.002 0.000 0.196 148 K C 0.331 176.942 176.600 0.018 0.000 1.039 148 K CA 0.133 56.425 56.287 0.009 0.000 1.001 148 K CB 0.311 32.826 32.500 0.025 0.000 0.795 148 K HN 0.122 nan 8.250 nan 0.000 0.495 149 N N 1.901 120.613 118.700 0.019 0.000 2.841 149 N HA 0.126 4.867 4.740 0.002 0.000 0.257 149 N C -2.485 173.020 175.510 -0.007 0.000 1.396 149 N CA -0.974 52.107 53.050 0.051 0.000 0.823 149 N CB 1.672 40.253 38.487 0.156 0.000 1.162 149 N HN -0.056 nan 8.380 nan 0.000 0.503 150 P HA 0.092 nan 4.420 nan 0.000 0.255 150 P C -0.831 176.107 177.300 -0.603 0.000 1.357 150 P CA 0.323 63.190 63.100 -0.389 0.000 0.839 150 P CB -0.151 31.256 31.700 -0.489 0.000 1.356 151 Y N -1.542 118.796 120.300 0.064 0.000 2.602 151 Y HA 0.440 4.991 4.550 0.002 0.000 0.342 151 Y C 0.961 176.949 175.900 0.148 0.000 1.029 151 Y CA -0.989 57.156 58.100 0.074 0.000 1.080 151 Y CB 0.749 39.235 38.460 0.043 0.000 1.284 151 Y HN -0.417 nan 8.280 nan 0.000 0.485 152 T N 2.844 117.550 114.554 0.253 0.000 2.817 152 T HA 0.494 4.845 4.350 0.002 0.000 0.293 152 T C -1.292 173.434 174.700 0.042 0.000 0.964 152 T CA -0.345 61.775 62.100 0.033 0.000 1.085 152 T CB -0.254 68.598 68.868 -0.027 0.000 0.921 152 T HN 0.547 nan 8.240 nan 0.000 0.502 153 Y N 0.436 120.513 120.300 -0.372 0.000 2.624 153 Y HA 0.699 5.250 4.550 0.002 0.000 0.334 153 Y C -2.160 173.410 175.900 -0.549 0.000 1.155 153 Y CA -1.783 56.107 58.100 -0.351 0.000 1.046 153 Y CB 1.089 39.361 38.460 -0.315 0.000 1.316 153 Y HN 0.470 nan 8.280 nan 0.000 0.457 154 Y N 0.708 120.802 120.300 -0.345 0.000 2.477 154 Y HA 0.516 5.067 4.550 0.002 0.000 0.347 154 Y C -1.258 174.406 175.900 -0.392 0.000 0.981 154 Y CA -1.546 56.281 58.100 -0.455 0.000 1.033 154 Y CB 1.885 40.171 38.460 -0.289 0.000 1.245 154 Y HN 0.632 nan 8.280 nan 0.000 0.455 155 Y N 3.033 123.234 120.300 -0.165 0.000 2.327 155 Y HA 0.365 4.917 4.550 0.003 0.000 0.336 155 Y C 0.232 176.004 175.900 -0.213 0.000 1.035 155 Y CA -0.222 57.794 58.100 -0.140 0.000 1.165 155 Y CB 0.597 38.884 38.460 -0.289 0.000 1.181 155 Y HN 0.466 nan 8.280 nan 0.000 0.494 156 H N 2.204 121.409 119.070 0.225 0.000 2.572 156 H HA 0.594 5.152 4.556 0.003 0.000 0.359 156 H C -1.178 174.196 175.328 0.076 0.000 1.134 156 H CA -0.871 55.206 56.048 0.049 0.000 1.187 156 H CB 2.321 32.087 29.762 0.006 0.000 1.597 156 H HN 0.358 nan 8.280 nan 0.000 0.524 157 V N 3.699 123.613 119.914 0.000 0.000 2.531 157 V HA 0.270 4.392 4.120 0.002 0.000 0.301 157 V C -1.125 174.825 176.094 -0.241 0.000 1.034 157 V CA -0.819 61.445 62.300 -0.059 0.000 0.865 157 V CB 1.307 33.100 31.823 -0.051 0.000 0.995 157 V HN 0.602 nan 8.190 nan 0.000 0.424 158 Y N 1.700 122.074 120.300 0.123 0.000 2.446 158 Y HA 0.632 5.184 4.550 0.003 0.000 0.345 158 Y C 0.264 176.376 175.900 0.354 0.000 0.984 158 Y CA -0.739 57.508 58.100 0.245 0.000 1.058 158 Y CB 2.067 40.670 38.460 0.238 0.000 1.220 158 Y HN 0.569 nan 8.280 nan 0.000 0.455 159 E N 2.005 122.480 120.200 0.458 0.000 2.222 159 E HA 0.256 4.607 4.350 0.002 0.000 0.267 159 E C -1.107 175.487 176.600 -0.009 0.000 0.884 159 E CA -1.223 55.320 56.400 0.238 0.000 0.764 159 E CB 2.123 31.875 29.700 0.087 0.000 1.169 159 E HN 0.385 nan 8.360 nan 0.000 0.413 160 K N 2.654 122.719 120.400 -0.557 0.000 2.368 160 K HA 0.003 4.324 4.320 0.002 0.000 0.282 160 K C 0.602 176.925 176.600 -0.462 0.000 1.035 160 K CA -0.047 55.609 56.287 -1.051 0.000 0.973 160 K CB 0.671 32.368 32.500 -1.340 0.000 0.957 160 K HN 0.447 nan 8.250 nan 0.000 0.474 161 Q N 1.919 121.497 119.800 -0.371 0.000 2.013 161 Q HA -0.033 4.308 4.340 0.002 0.000 0.195 161 Q C 0.481 176.371 176.000 -0.184 0.000 0.974 161 Q CA 1.312 56.998 55.803 -0.193 0.000 0.826 161 Q CB -0.027 28.642 28.738 -0.115 0.000 0.895 161 Q HN 0.664 nan 8.270 nan 0.000 0.448 162 Q N 0.000 119.683 119.800 -0.194 0.000 2.315 162 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 162 Q CA 0.000 55.711 55.803 -0.154 0.000 1.022 162 Q CB 0.000 28.680 28.738 -0.097 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481