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 2rjk_1_A DATA FIRST_RESID 25 DATA SEQUENCE GDKPRAHLTV VRQTPTXXXX XQFPALHWEH ELGLAFTKNR MNYTNKFLLI DATA SEQUENCE PESGDYFIYS QVTFRGMXXX XXXXXXXXXX XKPDSITVVI TKVTDSYPEP DATA SEQUENCE TQLLMGTKSV CEVGSNWFQP IYLGAMFSLQ EGDKLMVNVS DISLVDYTKE DATA SEQUENCE DKTFFGAFLL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 25 G C 0.000 174.909 174.900 0.014 0.000 0.946 25 G CA 0.000 45.103 45.100 0.005 0.000 0.502 26 D N 1.399 121.812 120.400 0.022 0.000 2.517 26 D HA 0.323 4.960 4.640 -0.004 0.000 0.220 26 D C -0.147 176.185 176.300 0.054 0.000 1.158 26 D CA -0.049 53.974 54.000 0.037 0.000 0.992 26 D CB 0.488 41.310 40.800 0.037 0.000 1.058 26 D HN 0.316 nan 8.370 nan 0.000 0.516 27 K N 2.238 122.677 120.400 0.065 0.000 2.156 27 K HA 0.359 4.677 4.320 -0.004 0.000 0.271 27 K C -2.536 174.145 176.600 0.136 0.000 0.995 27 K CA -2.059 54.277 56.287 0.081 0.000 0.890 27 K CB 1.303 33.846 32.500 0.071 0.000 1.073 27 K HN 0.129 nan 8.250 nan 0.000 0.454 28 P HA 0.023 nan 4.420 nan 0.000 0.265 28 P C -1.030 176.443 177.300 0.288 0.000 1.193 28 P CA 0.279 63.515 63.100 0.226 0.000 0.765 28 P CB 0.571 32.443 31.700 0.287 0.000 0.823 29 R N 1.788 122.454 120.500 0.277 0.000 2.643 29 R HA 0.835 5.173 4.340 -0.004 0.000 0.269 29 R C -1.490 174.896 176.300 0.144 0.000 1.037 29 R CA -0.856 55.430 56.100 0.309 0.000 0.894 29 R CB 2.437 32.990 30.300 0.421 0.000 1.238 29 R HN 0.462 nan 8.270 nan 0.000 0.459 30 A N 1.245 123.999 122.820 -0.110 0.000 2.517 30 A HA 0.508 4.826 4.320 -0.004 0.000 0.297 30 A C -1.990 175.215 177.584 -0.632 0.000 1.050 30 A CA -0.571 51.161 52.037 -0.508 0.000 0.694 30 A CB 1.509 20.307 19.000 -0.336 0.000 1.277 30 A HN 0.793 nan 8.150 nan 0.000 0.400 31 H N 1.679 120.089 119.070 -1.100 0.000 2.589 31 H HA 0.734 5.288 4.556 -0.004 0.000 0.335 31 H C -1.253 173.802 175.328 -0.455 0.000 1.019 31 H CA -0.378 55.305 56.048 -0.608 0.000 1.213 31 H CB 0.796 30.328 29.762 -0.383 0.000 1.472 31 H HN 0.586 nan 8.280 nan 0.000 0.508 32 L N 4.120 124.885 121.223 -0.763 0.000 2.334 32 L HA 0.599 4.937 4.340 -0.004 0.000 0.273 32 L C 0.010 176.663 176.870 -0.361 0.000 1.013 32 L CA -0.979 53.538 54.840 -0.538 0.000 0.816 32 L CB 2.117 43.743 42.059 -0.720 0.000 1.278 32 L HN 0.721 nan 8.230 nan 0.000 0.431 33 T N -1.447 113.144 114.554 0.062 0.000 2.907 33 T HA 0.517 4.865 4.350 -0.004 0.000 0.292 33 T C -0.377 174.592 174.700 0.449 0.000 1.043 33 T CA -0.708 61.552 62.100 0.267 0.000 1.003 33 T CB 2.139 71.115 68.868 0.180 0.000 1.084 33 T HN 0.297 nan 8.240 nan 0.000 0.483 34 V N 2.151 122.282 119.914 0.362 0.000 2.963 34 V HA 0.574 4.691 4.120 -0.004 0.000 0.306 34 V C 0.203 176.308 176.094 0.019 0.000 1.077 34 V CA 0.361 62.705 62.300 0.073 0.000 1.124 34 V CB 0.834 32.657 31.823 -0.001 0.000 0.987 34 V HN 1.058 nan 8.190 nan 0.000 0.487 35 V N 4.086 123.920 119.914 -0.133 0.000 3.141 35 V HA 0.636 4.754 4.120 -0.004 0.000 0.312 35 V C -0.023 175.958 176.094 -0.187 0.000 1.157 35 V CA -1.332 60.919 62.300 -0.082 0.000 1.041 35 V CB 1.585 33.382 31.823 -0.045 0.000 1.071 35 V HN 0.964 nan 8.190 nan 0.000 0.441 36 R N 1.605 121.985 120.500 -0.201 0.000 2.538 36 R HA 0.155 4.493 4.340 -0.004 0.000 0.282 36 R C -0.404 175.675 176.300 -0.368 0.000 1.009 36 R CA -0.137 55.655 56.100 -0.513 0.000 1.063 36 R CB 0.415 30.373 30.300 -0.571 0.000 0.945 36 R HN 0.808 nan 8.270 nan 0.000 0.414 37 Q N 2.268 121.830 119.800 -0.397 0.000 2.259 37 Q HA 0.117 4.454 4.340 -0.004 0.000 0.249 37 Q C -0.260 175.722 176.000 -0.031 0.000 0.914 37 Q CA -0.087 55.556 55.803 -0.267 0.000 0.904 37 Q CB 1.753 30.310 28.738 -0.302 0.000 1.213 37 Q HN 0.694 nan 8.270 nan 0.000 0.428 38 T N -0.323 114.373 114.554 0.236 0.000 2.743 38 T HA 0.487 4.835 4.350 -0.004 0.000 0.293 38 T C -2.229 172.468 174.700 -0.004 0.000 0.945 38 T CA -1.750 60.375 62.100 0.041 0.000 1.030 38 T CB 0.404 69.258 68.868 -0.023 0.000 0.912 38 T HN 0.181 nan 8.240 nan 0.000 0.483 39 P HA 0.298 nan 4.420 nan 0.000 0.265 39 P C -0.073 177.206 177.300 -0.034 0.000 1.193 39 P CA -0.035 63.041 63.100 -0.040 0.000 0.765 39 P CB 0.644 32.318 31.700 -0.043 0.000 0.823 47 F N 4.532 124.480 119.950 -0.004 0.000 2.334 47 F HA 0.506 5.031 4.527 -0.004 0.000 0.365 47 F C -2.016 173.776 175.800 -0.014 0.000 1.124 47 F CA -2.942 55.056 58.000 -0.003 0.000 1.166 47 F CB 0.702 39.700 39.000 -0.002 0.000 1.355 47 F HN -0.087 nan 8.300 nan 0.000 0.532 48 P HA 0.176 nan 4.420 nan 0.000 0.269 48 P C -0.623 176.668 177.300 -0.014 0.000 1.209 48 P CA -0.286 62.827 63.100 0.021 0.000 0.776 48 P CB 0.978 32.666 31.700 -0.020 0.000 0.876 49 A N 3.578 126.373 122.820 -0.042 0.000 2.354 49 A HA 0.391 4.709 4.320 -0.004 0.000 0.269 49 A C 0.419 177.923 177.584 -0.134 0.000 1.109 49 A CA -0.600 51.386 52.037 -0.085 0.000 0.800 49 A CB -0.211 18.707 19.000 -0.136 0.000 1.045 49 A HN 0.542 nan 8.150 nan 0.000 0.489 50 L N 1.834 122.939 121.223 -0.197 0.000 2.436 50 L HA 0.392 4.730 4.340 -0.004 0.000 0.265 50 L C 0.435 177.032 176.870 -0.455 0.000 1.168 50 L CA -0.423 54.146 54.840 -0.452 0.000 0.815 50 L CB 0.812 42.423 42.059 -0.746 0.000 1.109 50 L HN 1.034 nan 8.230 nan 0.000 0.462 51 H N -1.218 117.495 119.070 -0.594 0.000 2.731 51 H HA 0.636 5.189 4.556 -0.004 0.000 0.368 51 H C -1.705 173.285 175.328 -0.563 0.000 1.168 51 H CA -1.068 54.775 56.048 -0.341 0.000 1.181 51 H CB 1.107 30.821 29.762 -0.081 0.000 1.743 51 H HN 0.381 nan 8.280 nan 0.000 0.547 52 W N 0.145 121.551 121.300 0.177 0.000 2.962 52 W HA 0.335 4.993 4.660 -0.004 0.000 0.341 52 W C -0.603 175.910 176.519 -0.010 0.000 1.155 52 W CA -0.946 56.357 57.345 -0.069 0.000 1.165 52 W CB 1.912 31.180 29.460 -0.319 0.000 1.435 52 W HN 0.687 nan 8.180 nan 0.000 0.546 53 E N 1.668 122.020 120.200 0.253 0.000 2.316 53 E HA 0.049 4.397 4.350 -0.004 0.000 0.275 53 E C 0.602 177.285 176.600 0.140 0.000 1.029 53 E CA 0.354 56.882 56.400 0.212 0.000 0.871 53 E CB 0.439 30.234 29.700 0.158 0.000 1.022 53 E HN 0.501 nan 8.360 nan 0.000 0.418 54 H N 3.320 122.392 119.070 0.004 0.000 3.058 54 H HA 0.254 4.808 4.556 -0.003 0.000 0.266 54 H C 0.126 175.491 175.328 0.062 0.000 1.135 54 H CA 0.690 56.709 56.048 -0.047 0.000 1.174 54 H CB 0.360 30.109 29.762 -0.021 0.000 1.581 54 H HN 0.687 nan 8.280 nan 0.000 0.553 55 E N 0.793 120.784 120.200 -0.349 0.000 2.633 55 E HA 0.208 4.556 4.350 -0.004 0.000 0.214 55 E C -0.256 176.309 176.600 -0.059 0.000 0.898 55 E CA -0.258 56.002 56.400 -0.233 0.000 1.422 55 E CB 0.385 29.847 29.700 -0.398 0.000 1.398 55 E HN 0.099 nan 8.360 nan 0.000 0.752 56 L N 1.637 122.844 121.223 -0.027 0.000 2.379 56 L HA 0.535 4.873 4.340 -0.004 0.000 0.269 56 L C 1.270 178.177 176.870 0.062 0.000 1.084 56 L CA 0.264 55.119 54.840 0.024 0.000 0.802 56 L CB 1.014 43.094 42.059 0.034 0.000 1.175 56 L HN 0.430 nan 8.230 nan 0.000 0.448 57 G N 1.452 110.288 108.800 0.061 0.000 2.591 57 G HA2 -0.334 3.623 3.960 -0.004 0.000 0.298 57 G HA3 -0.334 3.623 3.960 -0.004 0.000 0.298 57 G C 0.518 175.481 174.900 0.105 0.000 1.195 57 G CA 0.412 45.558 45.100 0.075 0.000 0.989 57 G HN 0.567 nan 8.290 nan 0.000 0.551 58 L N 1.933 123.241 121.223 0.143 0.000 2.558 58 L HA 0.456 4.794 4.340 -0.004 0.000 0.225 58 L C 2.098 179.168 176.870 0.333 0.000 1.128 58 L CA 0.554 55.513 54.840 0.199 0.000 0.868 58 L CB -0.551 41.619 42.059 0.186 0.000 1.006 58 L HN 0.771 nan 8.230 nan 0.000 0.454 59 A N 0.945 123.916 122.820 0.251 0.000 2.386 59 A HA 0.498 4.815 4.320 -0.004 0.000 0.248 59 A C -0.435 177.309 177.584 0.267 0.000 1.082 59 A CA 0.016 52.166 52.037 0.188 0.000 0.789 59 A CB 0.105 19.142 19.000 0.061 0.000 1.025 59 A HN 0.276 nan 8.150 nan 0.000 0.490 60 F N -1.256 118.728 119.950 0.056 0.000 2.770 60 F HA 0.684 5.209 4.527 -0.003 0.000 0.313 60 F C -0.567 175.269 175.800 0.060 0.000 1.154 60 F CA -0.255 57.769 58.000 0.039 0.000 0.923 60 F CB 1.067 40.092 39.000 0.041 0.000 1.301 60 F HN 0.782 nan 8.300 nan 0.000 0.449 61 T N -0.184 114.548 114.554 0.297 0.000 2.909 61 T HA 0.797 5.145 4.350 -0.004 0.000 0.299 61 T C -1.393 173.513 174.700 0.344 0.000 1.073 61 T CA -0.671 61.562 62.100 0.222 0.000 0.999 61 T CB 2.311 71.291 68.868 0.187 0.000 1.098 61 T HN 1.279 nan 8.240 nan 0.000 0.477 62 K N 0.945 121.528 120.400 0.305 0.000 2.607 62 K HA 0.441 4.759 4.320 -0.004 0.000 0.287 62 K C -1.089 175.624 176.600 0.187 0.000 0.996 62 K CA -0.988 55.443 56.287 0.240 0.000 0.876 62 K CB 0.853 33.501 32.500 0.246 0.000 1.496 62 K HN 0.480 nan 8.250 nan 0.000 0.415 63 N N 1.505 120.286 118.700 0.136 0.000 2.725 63 N HA -0.233 4.505 4.740 -0.004 0.000 0.251 63 N C -0.640 174.939 175.510 0.116 0.000 1.031 63 N CA 1.479 54.598 53.050 0.115 0.000 0.720 63 N CB -0.930 37.626 38.487 0.114 0.000 0.930 63 N HN 0.901 nan 8.380 nan 0.000 0.543 64 R N -5.328 115.236 120.500 0.108 0.000 3.489 64 R HA -0.214 4.124 4.340 -0.004 0.000 0.489 64 R C 0.227 176.586 176.300 0.097 0.000 0.770 64 R CA 1.293 57.450 56.100 0.094 0.000 1.404 64 R CB -1.244 29.106 30.300 0.083 0.000 2.091 64 R HN 0.276 nan 8.270 nan 0.000 0.456 65 M N 2.427 122.097 119.600 0.117 0.000 2.269 65 M HA 0.151 4.628 4.480 -0.004 0.000 0.350 65 M C -0.211 176.150 176.300 0.102 0.000 1.429 65 M CA 0.387 55.747 55.300 0.101 0.000 1.063 65 M CB 0.403 33.068 32.600 0.109 0.000 1.841 65 M HN 0.138 nan 8.290 nan 0.000 0.455 66 N N 4.280 123.031 118.700 0.084 0.000 2.448 66 N HA 0.165 4.902 4.740 -0.004 0.000 0.279 66 N C -2.272 173.309 175.510 0.119 0.000 1.025 66 N CA -0.429 52.679 53.050 0.096 0.000 0.898 66 N CB 0.694 39.215 38.487 0.056 0.000 1.303 66 N HN 0.599 nan 8.380 nan 0.000 0.495 67 Y N 3.157 123.456 120.300 -0.001 0.000 2.425 67 Y HA 0.481 5.028 4.550 -0.004 0.000 0.347 67 Y C -0.520 175.349 175.900 -0.052 0.000 0.976 67 Y CA -0.130 57.953 58.100 -0.028 0.000 1.190 67 Y CB 0.662 39.084 38.460 -0.063 0.000 1.136 67 Y HN 0.413 nan 8.280 nan 0.000 0.517 68 T N 5.907 120.143 114.554 -0.530 0.000 3.071 68 T HA 0.250 4.598 4.350 -0.004 0.000 0.311 68 T C -0.718 173.803 174.700 -0.298 0.000 1.042 68 T CA -0.493 61.369 62.100 -0.397 0.000 1.028 68 T CB 0.370 69.154 68.868 -0.138 0.000 1.068 68 T HN 0.756 nan 8.240 nan 0.000 0.451 69 N N 3.634 122.142 118.700 -0.320 0.000 2.758 69 N HA -0.180 4.558 4.740 -0.004 0.000 0.248 69 N C 0.360 175.721 175.510 -0.249 0.000 1.076 69 N CA 1.740 54.693 53.050 -0.162 0.000 0.696 69 N CB -1.268 37.238 38.487 0.032 0.000 0.979 69 N HN 0.965 nan 8.380 nan 0.000 0.550 70 K N -3.590 116.594 120.400 -0.361 0.000 3.547 70 K HA -0.252 4.066 4.320 -0.004 0.000 0.309 70 K C -0.516 175.991 176.600 -0.155 0.000 1.324 70 K CA 1.531 57.728 56.287 -0.150 0.000 0.988 70 K CB -1.875 30.512 32.500 -0.189 0.000 1.261 70 K HN 0.321 nan 8.250 nan 0.000 0.444 71 F N 0.837 120.808 119.950 0.034 0.000 2.450 71 F HA 0.417 4.941 4.527 -0.005 0.000 0.332 71 F C 0.507 176.412 175.800 0.175 0.000 1.093 71 F CA -1.320 56.759 58.000 0.132 0.000 1.003 71 F CB 0.941 39.955 39.000 0.023 0.000 1.151 71 F HN -0.189 nan 8.300 nan 0.000 0.474 72 L N 4.157 125.647 121.223 0.445 0.000 2.281 72 L HA 0.382 4.720 4.340 -0.004 0.000 0.285 72 L C -0.787 176.148 176.870 0.108 0.000 1.074 72 L CA -0.498 54.464 54.840 0.204 0.000 0.817 72 L CB 0.595 42.624 42.059 -0.049 0.000 1.168 72 L HN 0.482 nan 8.230 nan 0.000 0.434 73 L N 6.388 127.645 121.223 0.056 0.000 2.282 73 L HA 0.491 4.829 4.340 -0.004 0.000 0.288 73 L C -0.560 176.283 176.870 -0.045 0.000 1.033 73 L CA -0.112 54.722 54.840 -0.010 0.000 0.807 73 L CB 0.898 42.951 42.059 -0.009 0.000 1.209 73 L HN 0.322 nan 8.230 nan 0.000 0.423 74 I N 8.480 128.992 120.570 -0.098 0.000 2.337 74 I HA 0.262 4.430 4.170 -0.004 0.000 0.291 74 I C -1.445 174.657 176.117 -0.026 0.000 1.046 74 I CA -1.953 59.269 61.300 -0.130 0.000 1.324 74 I CB 1.130 38.977 38.000 -0.254 0.000 1.409 74 I HN 0.555 nan 8.210 nan 0.000 0.494 75 P HA 0.021 nan 4.420 nan 0.000 0.235 75 P C 0.180 177.531 177.300 0.085 0.000 1.177 75 P CA 0.659 63.797 63.100 0.063 0.000 0.785 75 P CB 1.151 32.902 31.700 0.085 0.000 0.885 76 E N -0.404 119.881 120.200 0.142 0.000 2.304 76 E HA 0.343 4.691 4.350 -0.004 0.000 0.277 76 E C -1.028 175.697 176.600 0.208 0.000 0.898 76 E CA -0.552 55.938 56.400 0.149 0.000 0.764 76 E CB 1.709 31.497 29.700 0.148 0.000 1.216 76 E HN -0.256 nan 8.360 nan 0.000 0.419 77 S N 1.459 117.241 115.700 0.137 0.000 2.576 77 S HA 0.753 5.221 4.470 -0.004 0.000 0.276 77 S C 0.076 174.768 174.600 0.153 0.000 1.339 77 S CA 0.506 58.792 58.200 0.144 0.000 1.039 77 S CB 1.301 64.546 63.200 0.075 0.000 0.902 77 S HN 0.754 nan 8.310 nan 0.000 0.516 78 G N 1.801 110.715 108.800 0.189 0.000 2.341 78 G HA2 0.265 4.223 3.960 -0.004 0.000 0.293 78 G HA3 0.265 4.223 3.960 -0.004 0.000 0.293 78 G C -2.460 172.531 174.900 0.152 0.000 1.298 78 G CA -0.923 44.235 45.100 0.096 0.000 0.868 78 G HN 0.519 nan 8.290 nan 0.000 0.540 79 D N 0.309 120.723 120.400 0.023 0.000 2.232 79 D HA 0.557 5.195 4.640 -0.004 0.000 0.242 79 D C -0.905 175.373 176.300 -0.037 0.000 1.093 79 D CA 0.461 54.504 54.000 0.071 0.000 0.845 79 D CB 1.425 42.244 40.800 0.031 0.000 1.124 79 D HN 0.280 nan 8.370 nan 0.000 0.467 80 Y N 0.601 120.926 120.300 0.041 0.000 2.485 80 Y HA 0.369 4.917 4.550 -0.003 0.000 0.345 80 Y C -0.317 175.557 175.900 -0.045 0.000 0.998 80 Y CA -1.254 56.841 58.100 -0.008 0.000 1.059 80 Y CB 1.863 40.320 38.460 -0.005 0.000 1.234 80 Y HN 0.244 nan 8.280 nan 0.000 0.461 81 F N 4.159 123.920 119.950 -0.314 0.000 2.408 81 F HA 0.686 5.211 4.527 -0.003 0.000 0.344 81 F C -0.924 174.705 175.800 -0.285 0.000 1.112 81 F CA -0.801 56.961 58.000 -0.397 0.000 1.096 81 F CB 0.388 38.928 39.000 -0.767 0.000 1.129 81 F HN 0.256 nan 8.300 nan 0.000 0.486 82 I N 6.612 126.863 120.570 -0.531 0.000 2.647 82 I HA 0.400 4.568 4.170 -0.004 0.000 0.295 82 I C -1.444 174.501 176.117 -0.287 0.000 1.078 82 I CA -0.998 60.141 61.300 -0.270 0.000 1.048 82 I CB 2.175 40.133 38.000 -0.068 0.000 1.239 82 I HN 0.633 nan 8.210 nan 0.000 0.421 83 Y N 2.855 123.109 120.300 -0.076 0.000 2.624 83 Y HA 0.799 5.346 4.550 -0.004 0.000 0.334 83 Y C -1.021 174.905 175.900 0.043 0.000 1.155 83 Y CA -1.194 56.862 58.100 -0.072 0.000 1.046 83 Y CB 1.615 40.162 38.460 0.145 0.000 1.316 83 Y HN 0.445 nan 8.280 nan 0.000 0.457 84 S N 1.333 117.029 115.700 -0.007 0.000 2.535 84 S HA 0.412 4.879 4.470 -0.004 0.000 0.272 84 S C -2.127 172.283 174.600 -0.317 0.000 1.149 84 S CA -0.644 57.512 58.200 -0.074 0.000 0.888 84 S CB 1.801 64.912 63.200 -0.148 0.000 1.110 84 S HN 1.000 nan 8.310 nan 0.000 0.463 85 Q N 3.163 122.627 119.800 -0.559 0.000 2.337 85 Q HA 0.748 5.086 4.340 -0.004 0.000 0.266 85 Q C -1.847 173.927 176.000 -0.376 0.000 1.023 85 Q CA -0.702 54.831 55.803 -0.449 0.000 0.829 85 Q CB 1.840 30.299 28.738 -0.465 0.000 1.306 85 Q HN 0.541 nan 8.270 nan 0.000 0.449 86 V N 3.376 123.189 119.914 -0.168 0.000 2.407 86 V HA 0.338 4.456 4.120 -0.004 0.000 0.291 86 V C -0.435 175.534 176.094 -0.208 0.000 1.018 86 V CA -0.607 61.543 62.300 -0.251 0.000 0.842 86 V CB 1.858 33.458 31.823 -0.371 0.000 0.996 86 V HN 0.872 nan 8.190 nan 0.000 0.426 87 T N 6.211 120.640 114.554 -0.208 0.000 2.780 87 T HA 0.576 4.924 4.350 -0.004 0.000 0.294 87 T C -0.457 174.112 174.700 -0.218 0.000 0.949 87 T CA 0.235 62.299 62.100 -0.060 0.000 1.074 87 T CB 0.143 69.005 68.868 -0.011 0.000 0.910 87 T HN 0.295 nan 8.240 nan 0.000 0.501 88 F N 2.855 122.860 119.950 0.092 0.000 2.458 88 F HA 0.710 5.234 4.527 -0.004 0.000 0.330 88 F C 0.644 176.390 175.800 -0.089 0.000 1.082 88 F CA -1.183 56.854 58.000 0.061 0.000 0.995 88 F CB 1.530 40.678 39.000 0.247 0.000 1.170 88 F HN 0.432 nan 8.300 nan 0.000 0.478 89 R N 0.389 120.764 120.500 -0.207 0.000 2.626 89 R HA 0.714 5.052 4.340 -0.004 0.000 0.274 89 R C -0.705 175.009 176.300 -0.977 0.000 1.031 89 R CA -1.053 54.644 56.100 -0.671 0.000 0.898 89 R CB 0.813 30.932 30.300 -0.300 0.000 1.222 89 R HN 0.752 nan 8.270 nan 0.000 0.455 90 G N 2.699 110.500 108.800 -1.665 0.000 2.467 90 G HA2 0.516 4.474 3.960 -0.004 0.000 0.257 90 G HA3 0.516 4.474 3.960 -0.004 0.000 0.257 90 G C -0.191 174.493 174.900 -0.358 0.000 1.227 90 G CA -0.493 44.093 45.100 -0.858 0.000 0.835 90 G HN 0.758 nan 8.290 nan 0.000 0.556 107 P HA 0.185 nan 4.420 nan 0.000 0.275 107 P C -0.466 176.780 177.300 -0.091 0.000 1.228 107 P CA 0.100 63.187 63.100 -0.022 0.000 0.786 107 P CB 0.956 32.656 31.700 -0.001 0.000 0.927 108 D N -0.234 120.116 120.400 -0.083 0.000 2.183 108 D HA -0.038 4.600 4.640 -0.004 0.000 0.203 108 D C 0.860 177.070 176.300 -0.151 0.000 0.969 108 D CA 1.141 55.078 54.000 -0.105 0.000 0.842 108 D CB 0.374 41.133 40.800 -0.068 0.000 0.957 108 D HN 0.592 nan 8.370 nan 0.000 0.484 109 S N -0.724 114.885 115.700 -0.152 0.000 2.656 109 S HA 0.643 5.111 4.470 -0.004 0.000 0.273 109 S C -0.659 173.798 174.600 -0.239 0.000 1.168 109 S CA -1.042 57.044 58.200 -0.191 0.000 0.817 109 S CB 1.795 64.920 63.200 -0.124 0.000 1.146 109 S HN 0.112 nan 8.310 nan 0.000 0.475 110 I N -1.314 119.056 120.570 -0.333 0.000 2.689 110 I HA 0.860 5.028 4.170 -0.004 0.000 0.299 110 I C -1.173 174.684 176.117 -0.432 0.000 1.059 110 I CA -0.704 60.259 61.300 -0.562 0.000 1.055 110 I CB 2.303 39.666 38.000 -1.062 0.000 1.243 110 I HN 0.618 nan 8.210 nan 0.000 0.425 111 T N 3.735 118.064 114.554 -0.375 0.000 2.952 111 T HA 0.535 4.883 4.350 -0.004 0.000 0.305 111 T C -0.682 174.053 174.700 0.057 0.000 1.064 111 T CA -0.477 61.573 62.100 -0.083 0.000 1.008 111 T CB 2.273 71.196 68.868 0.091 0.000 1.078 111 T HN 0.449 nan 8.240 nan 0.000 0.459 112 V N 3.009 123.016 119.914 0.154 0.000 2.581 112 V HA 0.784 4.902 4.120 -0.004 0.000 0.303 112 V C -0.497 175.672 176.094 0.125 0.000 1.041 112 V CA -0.692 61.709 62.300 0.168 0.000 0.907 112 V CB 1.903 33.824 31.823 0.164 0.000 0.994 112 V HN 0.729 nan 8.190 nan 0.000 0.442 113 V N 5.221 125.199 119.914 0.107 0.000 2.686 113 V HA 0.527 4.645 4.120 -0.004 0.000 0.306 113 V C -0.526 175.554 176.094 -0.023 0.000 1.065 113 V CA -0.432 61.909 62.300 0.068 0.000 0.894 113 V CB 2.136 34.037 31.823 0.129 0.000 1.004 113 V HN 0.685 nan 8.190 nan 0.000 0.424 114 I N 3.184 123.708 120.570 -0.077 0.000 2.377 114 I HA 0.579 4.747 4.170 -0.004 0.000 0.293 114 I C 0.009 176.045 176.117 -0.134 0.000 0.987 114 I CA -0.045 61.165 61.300 -0.150 0.000 1.185 114 I CB 2.041 39.940 38.000 -0.168 0.000 1.341 114 I HN 0.569 nan 8.210 nan 0.000 0.455 115 T N 5.488 119.980 114.554 -0.102 0.000 2.893 115 T HA 0.354 4.702 4.350 -0.004 0.000 0.291 115 T C -0.663 174.012 174.700 -0.041 0.000 1.028 115 T CA -0.814 61.248 62.100 -0.063 0.000 0.995 115 T CB 2.311 71.181 68.868 0.003 0.000 1.051 115 T HN 0.465 nan 8.240 nan 0.000 0.470 116 K N 2.162 122.523 120.400 -0.066 0.000 2.292 116 K HA 0.688 5.005 4.320 -0.004 0.000 0.257 116 K C -1.429 175.152 176.600 -0.031 0.000 0.940 116 K CA -0.603 55.645 56.287 -0.065 0.000 0.811 116 K CB 1.220 33.640 32.500 -0.134 0.000 1.120 116 K HN 0.338 nan 8.250 nan 0.000 0.428 117 V N 3.244 123.132 119.914 -0.044 0.000 2.459 117 V HA 0.374 4.492 4.120 -0.004 0.000 0.295 117 V C -0.467 175.555 176.094 -0.120 0.000 1.029 117 V CA -0.557 61.696 62.300 -0.079 0.000 0.874 117 V CB 1.912 33.638 31.823 -0.162 0.000 0.985 117 V HN 0.867 nan 8.190 nan 0.000 0.438 118 T N 2.932 117.444 114.554 -0.071 0.000 2.829 118 T HA 0.255 4.602 4.350 -0.004 0.000 0.280 118 T C 0.642 175.314 174.700 -0.045 0.000 0.999 118 T CA -0.471 61.587 62.100 -0.071 0.000 0.983 118 T CB 1.737 70.565 68.868 -0.066 0.000 0.968 118 T HN 0.674 nan 8.240 nan 0.000 0.446 119 D N 1.784 122.147 120.400 -0.061 0.000 2.106 119 D HA -0.136 4.502 4.640 -0.004 0.000 0.191 119 D C 2.315 178.615 176.300 0.001 0.000 0.997 119 D CA 1.875 55.848 54.000 -0.045 0.000 0.834 119 D CB -0.085 40.687 40.800 -0.048 0.000 0.956 119 D HN 0.600 nan 8.370 nan 0.000 0.448 120 S N -0.511 115.204 115.700 0.025 0.000 2.344 120 S HA -0.173 4.295 4.470 -0.004 0.000 0.217 120 S C 1.326 176.024 174.600 0.162 0.000 1.033 120 S CA 0.410 58.655 58.200 0.075 0.000 1.017 120 S CB -1.135 62.107 63.200 0.070 0.000 0.941 120 S HN 0.295 nan 8.310 nan 0.000 0.430 121 Y N 3.878 124.158 120.300 -0.034 0.000 2.712 121 Y HA 0.067 4.615 4.550 -0.002 0.000 0.333 121 Y C -0.850 175.029 175.900 -0.035 0.000 1.225 121 Y CA -1.628 56.453 58.100 -0.031 0.000 1.499 121 Y CB 0.563 39.004 38.460 -0.031 0.000 1.288 121 Y HN 0.257 nan 8.280 nan 0.000 0.575 122 P HA -0.088 nan 4.420 nan 0.000 0.215 122 P C -0.195 177.100 177.300 -0.009 0.000 1.160 122 P CA 1.061 64.146 63.100 -0.025 0.000 0.869 122 P CB 0.323 31.979 31.700 -0.073 0.000 0.782 123 E N 1.708 121.886 120.200 -0.038 0.000 2.344 123 E HA 0.192 4.540 4.350 -0.004 0.000 0.270 123 E C -1.946 174.681 176.600 0.046 0.000 1.021 123 E CA -2.302 54.091 56.400 -0.012 0.000 0.887 123 E CB -0.579 29.091 29.700 -0.049 0.000 0.997 123 E HN 0.261 nan 8.360 nan 0.000 0.429 124 P HA 0.069 nan 4.420 nan 0.000 0.271 124 P C -0.680 176.633 177.300 0.022 0.000 1.216 124 P CA -0.237 62.882 63.100 0.031 0.000 0.776 124 P CB 0.679 32.398 31.700 0.031 0.000 0.881 125 T N 3.192 117.751 114.554 0.008 0.000 2.767 125 T HA 0.204 4.552 4.350 -0.004 0.000 0.284 125 T C 0.132 174.797 174.700 -0.059 0.000 0.973 125 T CA -0.402 61.691 62.100 -0.011 0.000 0.996 125 T CB 0.500 69.362 68.868 -0.010 0.000 0.927 125 T HN 0.318 nan 8.240 nan 0.000 0.456 126 Q N 3.144 122.912 119.800 -0.053 0.000 2.281 126 Q HA 0.248 4.586 4.340 -0.004 0.000 0.267 126 Q C 0.835 176.765 176.000 -0.116 0.000 1.053 126 Q CA -0.203 55.556 55.803 -0.074 0.000 0.905 126 Q CB 0.867 29.578 28.738 -0.045 0.000 1.195 126 Q HN 0.654 nan 8.270 nan 0.000 0.398 127 L N 2.363 123.450 121.223 -0.228 0.000 2.145 127 L HA 0.134 4.471 4.340 -0.004 0.000 0.201 127 L C 0.416 177.218 176.870 -0.113 0.000 1.075 127 L CA 0.819 55.400 54.840 -0.431 0.000 0.773 127 L CB 0.155 41.610 42.059 -1.007 0.000 0.936 127 L HN 0.484 nan 8.230 nan 0.000 0.451 128 L N -0.044 121.141 121.223 -0.063 0.000 2.455 128 L HA 0.489 4.827 4.340 -0.004 0.000 0.264 128 L C -0.936 175.951 176.870 0.028 0.000 0.968 128 L CA -0.143 54.725 54.840 0.047 0.000 0.827 128 L CB 2.732 44.821 42.059 0.049 0.000 1.317 128 L HN 0.026 nan 8.230 nan 0.000 0.407 129 M N 2.107 121.739 119.600 0.054 0.000 2.263 129 M HA 0.699 5.177 4.480 -0.004 0.000 0.295 129 M C -1.001 175.340 176.300 0.070 0.000 1.028 129 M CA -0.344 54.992 55.300 0.060 0.000 0.921 129 M CB 2.212 34.845 32.600 0.055 0.000 1.601 129 M HN 0.627 nan 8.290 nan 0.000 0.440 130 G N 2.085 110.932 108.800 0.078 0.000 2.533 130 G HA2 0.542 4.500 3.960 -0.004 0.000 0.310 130 G HA3 0.542 4.500 3.960 -0.004 0.000 0.310 130 G C -1.235 173.701 174.900 0.061 0.000 1.266 130 G CA -0.335 44.812 45.100 0.079 0.000 0.967 130 G HN 0.657 nan 8.290 nan 0.000 0.493 131 T N 0.970 115.546 114.554 0.037 0.000 2.848 131 T HA 0.669 5.017 4.350 -0.004 0.000 0.285 131 T C -0.816 173.868 174.700 -0.028 0.000 0.995 131 T CA -0.747 61.353 62.100 -0.000 0.000 0.970 131 T CB 1.469 70.351 68.868 0.023 0.000 0.976 131 T HN 0.526 nan 8.240 nan 0.000 0.441 132 K N 3.238 123.589 120.400 -0.082 0.000 2.507 132 K HA 0.558 4.875 4.320 -0.004 0.000 0.251 132 K C -0.240 176.275 176.600 -0.142 0.000 0.943 132 K CA -0.671 55.563 56.287 -0.088 0.000 0.794 132 K CB 1.522 33.976 32.500 -0.076 0.000 1.188 132 K HN 0.748 nan 8.250 nan 0.000 0.428 133 S N 2.228 117.855 115.700 -0.122 0.000 2.564 133 S HA 0.240 4.707 4.470 -0.004 0.000 0.278 133 S C -0.021 174.448 174.600 -0.218 0.000 1.333 133 S CA -0.790 57.319 58.200 -0.152 0.000 1.048 133 S CB 1.408 64.543 63.200 -0.109 0.000 0.900 133 S HN 0.449 nan 8.310 nan 0.000 0.505 134 V N 3.310 123.046 119.914 -0.298 0.000 2.483 134 V HA 0.397 4.515 4.120 -0.004 0.000 0.295 134 V C 0.678 176.535 176.094 -0.394 0.000 1.035 134 V CA -0.582 61.441 62.300 -0.462 0.000 0.896 134 V CB 0.916 32.247 31.823 -0.819 0.000 0.986 134 V HN 1.199 nan 8.190 nan 0.000 0.447 135 C N 4.319 123.385 119.300 -0.389 0.000 2.602 135 C HA 0.250 4.708 4.460 -0.004 0.000 0.282 135 C C 1.127 175.993 174.990 -0.207 0.000 1.313 135 C CA 0.741 59.614 59.018 -0.241 0.000 1.699 135 C CB -0.464 27.168 27.740 -0.180 0.000 2.124 135 C HN 0.977 nan 8.230 nan 0.000 0.509 136 E N 0.956 121.020 120.200 -0.226 0.000 2.250 136 E HA 0.394 4.741 4.350 -0.004 0.000 0.269 136 E C -0.511 176.031 176.600 -0.096 0.000 1.018 136 E CA -0.192 56.136 56.400 -0.121 0.000 0.873 136 E CB 1.221 30.891 29.700 -0.050 0.000 1.134 136 E HN 0.200 nan 8.360 nan 0.000 0.403 137 V N 0.690 120.587 119.914 -0.029 0.000 2.953 137 V HA 0.581 4.699 4.120 -0.004 0.000 0.304 137 V C 0.658 176.793 176.094 0.068 0.000 1.073 137 V CA 1.271 63.578 62.300 0.011 0.000 1.064 137 V CB 0.396 32.222 31.823 0.005 0.000 1.047 137 V HN 1.097 nan 8.190 nan 0.000 0.478 138 G N 3.638 112.495 108.800 0.095 0.000 2.145 138 G HA2 0.088 4.046 3.960 -0.004 0.000 0.203 138 G HA3 0.088 4.046 3.960 -0.004 0.000 0.203 138 G C -0.028 174.968 174.900 0.160 0.000 1.096 138 G CA 0.325 45.495 45.100 0.118 0.000 1.282 138 G HN 1.660 nan 8.290 nan 0.000 0.474 139 S N -0.904 114.925 115.700 0.215 0.000 2.615 139 S HA 0.522 4.990 4.470 -0.004 0.000 0.268 139 S C -1.356 173.333 174.600 0.148 0.000 1.146 139 S CA -0.036 58.303 58.200 0.231 0.000 0.818 139 S CB 0.988 64.403 63.200 0.359 0.000 1.111 139 S HN 0.692 nan 8.310 nan 0.000 0.465 140 N N 2.735 121.507 118.700 0.119 0.000 2.714 140 N HA 0.151 4.889 4.740 -0.004 0.000 0.298 140 N C -0.217 175.345 175.510 0.087 0.000 1.298 140 N CA -0.222 52.860 53.050 0.053 0.000 1.007 140 N CB 0.162 38.702 38.487 0.088 0.000 1.318 140 N HN 0.598 nan 8.380 nan 0.000 0.516 141 W N 1.201 122.526 121.300 0.042 0.000 2.161 141 W HA 0.463 5.121 4.660 -0.004 0.000 0.344 141 W C -0.835 175.707 176.519 0.038 0.000 1.262 141 W CA -0.617 56.668 57.345 -0.100 0.000 1.270 141 W CB -0.265 29.144 29.460 -0.085 0.000 1.126 141 W HN -0.131 nan 8.180 nan 0.000 0.598 142 F N -0.062 120.023 119.950 0.225 0.000 2.631 142 F HA 0.599 5.123 4.527 -0.004 0.000 0.308 142 F C -0.799 175.199 175.800 0.330 0.000 1.097 142 F CA -1.497 56.571 58.000 0.113 0.000 0.952 142 F CB 1.478 40.449 39.000 -0.049 0.000 1.307 142 F HN 0.537 nan 8.300 nan 0.000 0.450 143 Q N 0.722 120.840 119.800 0.531 0.000 2.503 143 Q HA 0.547 4.885 4.340 -0.004 0.000 0.268 143 Q C -3.567 172.682 176.000 0.415 0.000 0.982 143 Q CA -1.935 54.117 55.803 0.416 0.000 0.907 143 Q CB 3.311 32.252 28.738 0.339 0.000 1.467 143 Q HN 0.413 nan 8.270 nan 0.000 0.394 144 P HA 0.459 nan 4.420 nan 0.000 0.292 144 P C -0.873 176.596 177.300 0.282 0.000 1.283 144 P CA -0.413 62.852 63.100 0.274 0.000 0.835 144 P CB 1.189 33.025 31.700 0.227 0.000 1.017 145 I N 3.527 124.275 120.570 0.295 0.000 2.382 145 I HA 0.316 4.483 4.170 -0.004 0.000 0.286 145 I C -0.505 175.747 176.117 0.223 0.000 1.002 145 I CA -0.951 60.504 61.300 0.258 0.000 1.135 145 I CB 1.273 39.441 38.000 0.280 0.000 1.288 145 I HN 0.346 nan 8.210 nan 0.000 0.448 146 Y N 7.556 127.935 120.300 0.131 0.000 2.387 146 Y HA 0.789 5.337 4.550 -0.003 0.000 0.336 146 Y C -1.386 174.606 175.900 0.153 0.000 1.067 146 Y CA -0.608 57.576 58.100 0.140 0.000 1.114 146 Y CB 1.238 39.802 38.460 0.174 0.000 1.208 146 Y HN 0.375 nan 8.280 nan 0.000 0.458 147 L N 5.125 126.080 121.223 -0.448 0.000 2.482 147 L HA 0.796 5.133 4.340 -0.004 0.000 0.263 147 L C -0.599 176.093 176.870 -0.297 0.000 0.957 147 L CA -0.849 53.898 54.840 -0.155 0.000 0.836 147 L CB 2.595 44.613 42.059 -0.068 0.000 1.324 147 L HN 0.850 nan 8.230 nan 0.000 0.406 148 G N 1.370 110.177 108.800 0.012 0.000 2.746 148 G HA2 0.864 4.822 3.960 -0.004 0.000 0.297 148 G HA3 0.864 4.822 3.960 -0.004 0.000 0.297 148 G C -1.785 172.985 174.900 -0.216 0.000 1.426 148 G CA 0.067 45.105 45.100 -0.103 0.000 0.989 148 G HN 0.868 nan 8.290 nan 0.000 0.520 149 A N 1.650 124.099 122.820 -0.618 0.000 2.564 149 A HA 0.822 5.140 4.320 -0.004 0.000 0.291 149 A C -1.009 176.227 177.584 -0.580 0.000 1.102 149 A CA -0.618 51.157 52.037 -0.438 0.000 0.660 149 A CB 1.415 20.249 19.000 -0.277 0.000 1.283 149 A HN 1.427 nan 8.150 nan 0.000 0.430 150 M N 0.816 120.157 119.600 -0.431 0.000 2.264 150 M HA 0.775 5.253 4.480 -0.004 0.000 0.352 150 M C -2.065 173.819 176.300 -0.693 0.000 1.173 150 M CA -0.187 54.946 55.300 -0.279 0.000 1.075 150 M CB 0.390 32.984 32.600 -0.011 0.000 1.621 150 M HN 0.551 nan 8.290 nan 0.000 0.457 151 F N 1.046 121.018 119.950 0.036 0.000 2.601 151 F HA 0.413 4.938 4.527 -0.003 0.000 0.309 151 F C -0.209 175.638 175.800 0.078 0.000 1.089 151 F CA -0.781 57.240 58.000 0.035 0.000 0.940 151 F CB 2.433 41.432 39.000 -0.002 0.000 1.273 151 F HN 0.439 nan 8.300 nan 0.000 0.450 152 S N 3.259 119.100 115.700 0.236 0.000 2.465 152 S HA 0.664 5.132 4.470 -0.004 0.000 0.279 152 S C -0.446 174.251 174.600 0.163 0.000 1.201 152 S CA -0.517 57.787 58.200 0.172 0.000 1.053 152 S CB 0.178 63.439 63.200 0.102 0.000 0.953 152 S HN 0.359 nan 8.310 nan 0.000 0.488 153 L N 2.803 124.140 121.223 0.190 0.000 2.319 153 L HA 0.549 4.886 4.340 -0.004 0.000 0.267 153 L C -0.181 176.734 176.870 0.075 0.000 1.011 153 L CA -1.067 53.823 54.840 0.083 0.000 0.818 153 L CB 1.281 43.321 42.059 -0.031 0.000 1.316 153 L HN 0.376 nan 8.230 nan 0.000 0.432 154 Q N 0.987 120.790 119.800 0.004 0.000 2.266 154 Q HA 0.238 4.576 4.340 -0.004 0.000 0.261 154 Q C -0.685 175.311 176.000 -0.006 0.000 0.985 154 Q CA -0.690 55.117 55.803 0.006 0.000 0.873 154 Q CB 2.080 30.802 28.738 -0.028 0.000 1.306 154 Q HN 0.533 nan 8.270 nan 0.000 0.447 155 E N 0.106 120.318 120.200 0.020 0.000 2.708 155 E HA 0.016 4.364 4.350 -0.004 0.000 0.260 155 E C 0.642 177.227 176.600 -0.026 0.000 0.937 155 E CA 1.352 57.757 56.400 0.008 0.000 0.953 155 E CB -0.071 29.642 29.700 0.021 0.000 0.915 155 E HN 0.808 nan 8.360 nan 0.000 0.487 156 G N 3.739 112.514 108.800 -0.042 0.000 2.258 156 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.233 156 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.233 156 G C -0.187 174.653 174.900 -0.101 0.000 1.006 156 G CA 0.085 45.146 45.100 -0.065 0.000 0.620 156 G HN 0.684 nan 8.290 nan 0.000 0.511 157 D N 1.444 121.781 120.400 -0.105 0.000 2.400 157 D HA 0.480 5.118 4.640 -0.004 0.000 0.238 157 D C 0.633 176.844 176.300 -0.148 0.000 1.157 157 D CA 0.639 54.560 54.000 -0.132 0.000 0.889 157 D CB 0.593 41.315 40.800 -0.130 0.000 1.199 157 D HN 0.452 nan 8.370 nan 0.000 0.436 158 K N 1.268 121.568 120.400 -0.168 0.000 2.397 158 K HA 0.522 4.840 4.320 -0.004 0.000 0.253 158 K C -0.710 175.919 176.600 0.048 0.000 0.932 158 K CA -0.680 55.522 56.287 -0.142 0.000 0.795 158 K CB 1.813 33.958 32.500 -0.593 0.000 1.159 158 K HN 0.219 nan 8.250 nan 0.000 0.424 159 L N 4.217 125.575 121.223 0.225 0.000 2.346 159 L HA 0.655 4.993 4.340 -0.004 0.000 0.274 159 L C -0.226 176.914 176.870 0.449 0.000 1.007 159 L CA -0.930 54.076 54.840 0.277 0.000 0.818 159 L CB 1.497 43.708 42.059 0.253 0.000 1.284 159 L HN 0.674 nan 8.230 nan 0.000 0.424 160 M N 0.913 120.643 119.600 0.217 0.000 2.683 160 M HA 0.756 5.234 4.480 -0.004 0.000 0.274 160 M C -1.768 174.372 176.300 -0.266 0.000 1.272 160 M CA -0.926 54.385 55.300 0.018 0.000 0.833 160 M CB 2.485 35.069 32.600 -0.028 0.000 1.708 160 M HN 0.148 nan 8.290 nan 0.000 0.463 161 V N 2.333 122.051 119.914 -0.327 0.000 2.409 161 V HA 0.508 4.626 4.120 -0.004 0.000 0.291 161 V C -0.744 175.295 176.094 -0.091 0.000 1.020 161 V CA -0.615 61.510 62.300 -0.291 0.000 0.848 161 V CB 1.586 33.198 31.823 -0.351 0.000 0.990 161 V HN 0.877 nan 8.190 nan 0.000 0.430 162 N N 2.894 121.579 118.700 -0.025 0.000 2.384 162 N HA 0.779 5.517 4.740 -0.004 0.000 0.301 162 N C -0.844 174.689 175.510 0.039 0.000 1.133 162 N CA -0.396 52.680 53.050 0.042 0.000 0.853 162 N CB 2.961 41.550 38.487 0.170 0.000 1.241 162 N HN 0.555 nan 8.380 nan 0.000 0.502 163 V N -2.054 117.818 119.914 -0.070 0.000 3.078 163 V HA 0.420 4.538 4.120 -0.004 0.000 0.311 163 V C 1.174 176.920 176.094 -0.580 0.000 1.138 163 V CA -0.774 61.435 62.300 -0.151 0.000 1.007 163 V CB 1.487 33.315 31.823 0.009 0.000 1.045 163 V HN 0.789 nan 8.190 nan 0.000 0.432 164 S N -0.233 115.033 115.700 -0.724 0.000 2.428 164 S HA 0.003 4.471 4.470 -0.004 0.000 0.230 164 S C 0.530 174.892 174.600 -0.397 0.000 1.014 164 S CA 1.397 58.997 58.200 -1.000 0.000 0.957 164 S CB -0.264 62.571 63.200 -0.608 0.000 0.784 164 S HN 1.066 nan 8.310 nan 0.000 0.499 165 D N -0.262 120.059 120.400 -0.132 0.000 2.354 165 D HA 0.270 4.908 4.640 -0.004 0.000 0.230 165 D C 0.629 176.952 176.300 0.040 0.000 1.361 165 D CA -0.508 53.480 54.000 -0.021 0.000 0.992 165 D CB 0.698 41.516 40.800 0.030 0.000 1.409 165 D HN 0.012 nan 8.370 nan 0.000 0.573 166 I N 1.722 122.274 120.570 -0.030 0.000 2.335 166 I HA -0.214 3.953 4.170 -0.004 0.000 0.251 166 I C 2.172 178.266 176.117 -0.039 0.000 1.129 166 I CA 1.144 62.405 61.300 -0.065 0.000 1.402 166 I CB -0.887 37.059 38.000 -0.089 0.000 1.069 166 I HN 0.361 nan 8.210 nan 0.000 0.424 167 S N 0.530 116.229 115.700 -0.001 0.000 2.522 167 S HA 0.020 4.487 4.470 -0.004 0.000 0.227 167 S C 1.757 176.383 174.600 0.043 0.000 0.986 167 S CA 0.318 58.527 58.200 0.014 0.000 0.929 167 S CB -0.457 62.753 63.200 0.016 0.000 0.769 167 S HN 0.470 nan 8.310 nan 0.000 0.529 168 L N 1.450 122.726 121.223 0.089 0.000 2.558 168 L HA 0.276 4.613 4.340 -0.004 0.000 0.225 168 L C 0.164 177.063 176.870 0.048 0.000 1.128 168 L CA -0.197 54.727 54.840 0.139 0.000 0.868 168 L CB -0.083 42.195 42.059 0.364 0.000 1.006 168 L HN 0.166 nan 8.230 nan 0.000 0.454 169 V N 1.012 120.880 119.914 -0.077 0.000 2.508 169 V HA -0.013 4.104 4.120 -0.004 0.000 0.281 169 V C 0.168 176.162 176.094 -0.166 0.000 1.041 169 V CA -0.262 61.869 62.300 -0.281 0.000 1.016 169 V CB 1.063 32.695 31.823 -0.319 0.000 0.984 169 V HN 0.090 nan 8.190 nan 0.000 0.478 170 D N 4.370 124.624 120.400 -0.245 0.000 2.325 170 D HA 0.108 4.745 4.640 -0.004 0.000 0.251 170 D C 0.212 176.357 176.300 -0.258 0.000 1.196 170 D CA -0.165 53.660 54.000 -0.292 0.000 0.866 170 D CB 0.820 41.462 40.800 -0.264 0.000 1.101 170 D HN 0.617 nan 8.370 nan 0.000 0.476 171 Y N 0.445 120.651 120.300 -0.156 0.000 2.481 171 Y HA 0.181 4.728 4.550 -0.004 0.000 0.247 171 Y C 1.823 177.666 175.900 -0.094 0.000 1.151 171 Y CA 0.008 58.019 58.100 -0.149 0.000 1.238 171 Y CB -0.534 37.823 38.460 -0.172 0.000 1.179 171 Y HN 0.237 nan 8.280 nan 0.000 0.524 172 T N -2.558 111.715 114.554 -0.468 0.000 3.035 172 T HA 0.123 4.471 4.350 -0.004 0.000 0.268 172 T C 0.413 175.062 174.700 -0.084 0.000 1.109 172 T CA 0.557 62.479 62.100 -0.297 0.000 1.119 172 T CB 0.017 68.653 68.868 -0.387 0.000 0.900 172 T HN 0.004 nan 8.240 nan 0.000 0.503 173 K N 1.075 121.449 120.400 -0.042 0.000 2.561 173 K HA 0.195 4.512 4.320 -0.004 0.000 0.254 173 K C 0.462 177.112 176.600 0.084 0.000 0.942 173 K CA -0.284 56.013 56.287 0.016 0.000 0.818 173 K CB 2.140 34.636 32.500 -0.008 0.000 1.306 173 K HN 0.426 nan 8.250 nan 0.000 0.435 174 E N 0.584 120.855 120.200 0.118 0.000 2.409 174 E HA -0.167 4.181 4.350 -0.004 0.000 0.198 174 E C 0.258 177.018 176.600 0.266 0.000 1.024 174 E CA 1.436 57.945 56.400 0.183 0.000 0.861 174 E CB 0.127 29.921 29.700 0.157 0.000 0.788 174 E HN 0.466 nan 8.360 nan 0.000 0.521 175 D N 0.891 121.423 120.400 0.221 0.000 2.339 175 D HA -0.016 4.621 4.640 -0.004 0.000 0.217 175 D C 1.349 177.881 176.300 0.388 0.000 1.050 175 D CA 0.141 54.300 54.000 0.266 0.000 0.856 175 D CB 0.106 40.993 40.800 0.146 0.000 0.922 175 D HN 0.174 nan 8.370 nan 0.000 0.518 176 K N -0.489 120.088 120.400 0.295 0.000 2.313 176 K HA 0.132 4.449 4.320 -0.004 0.000 0.197 176 K C 0.016 176.692 176.600 0.128 0.000 1.061 176 K CA 0.579 56.992 56.287 0.211 0.000 0.980 176 K CB 0.784 33.320 32.500 0.060 0.000 0.888 176 K HN -0.040 nan 8.250 nan 0.000 0.502 177 T N 1.696 116.344 114.554 0.158 0.000 2.928 177 T HA 0.516 4.864 4.350 -0.004 0.000 0.296 177 T C -1.144 173.717 174.700 0.268 0.000 1.000 177 T CA -0.702 61.400 62.100 0.004 0.000 0.989 177 T CB 0.885 69.740 68.868 -0.022 0.000 1.005 177 T HN 0.092 nan 8.240 nan 0.000 0.442 178 F N 1.195 121.330 119.950 0.309 0.000 2.817 178 F HA 0.886 5.411 4.527 -0.003 0.000 0.317 178 F C -2.264 173.437 175.800 -0.166 0.000 1.168 178 F CA -1.905 56.136 58.000 0.069 0.000 0.911 178 F CB 1.215 40.236 39.000 0.035 0.000 1.337 178 F HN 0.486 nan 8.300 nan 0.000 0.464 179 F N 0.782 120.413 119.950 -0.532 0.000 2.623 179 F HA 0.799 5.324 4.527 -0.003 0.000 0.323 179 F C -0.850 174.456 175.800 -0.824 0.000 1.158 179 F CA -0.859 56.643 58.000 -0.830 0.000 1.030 179 F CB 1.598 39.641 39.000 -1.595 0.000 1.280 179 F HN 1.067 nan 8.300 nan 0.000 0.474 180 G N 2.397 110.473 108.800 -1.207 0.000 2.727 180 G HA2 0.969 4.927 3.960 -0.004 0.000 0.289 180 G HA3 0.969 4.927 3.960 -0.004 0.000 0.289 180 G C -2.204 172.129 174.900 -0.944 0.000 1.418 180 G CA -0.535 43.872 45.100 -1.155 0.000 0.818 180 G HN 1.479 nan 8.290 nan 0.000 0.486 181 A N -0.721 121.897 122.820 -0.337 0.000 2.565 181 A HA 0.779 5.097 4.320 -0.004 0.000 0.298 181 A C -1.423 176.342 177.584 0.303 0.000 1.062 181 A CA -0.672 51.320 52.037 -0.075 0.000 0.723 181 A CB 0.693 19.559 19.000 -0.223 0.000 1.282 181 A HN 1.938 nan 8.150 nan 0.000 0.400 182 F N 0.414 120.572 119.950 0.346 0.000 2.591 182 F HA 0.732 5.257 4.527 -0.003 0.000 0.309 182 F C -0.854 175.056 175.800 0.183 0.000 1.098 182 F CA -1.320 56.856 58.000 0.293 0.000 0.937 182 F CB 1.244 40.383 39.000 0.233 0.000 1.250 182 F HN 0.487 nan 8.300 nan 0.000 0.447 183 L N 4.295 125.540 121.223 0.037 0.000 2.513 183 L HA 0.303 4.641 4.340 -0.004 0.000 0.272 183 L C -0.348 176.487 176.870 -0.058 0.000 1.187 183 L CA 0.172 54.681 54.840 -0.551 0.000 0.895 183 L CB 0.232 42.001 42.059 -0.484 0.000 1.147 183 L HN 0.737 nan 8.230 nan 0.000 0.483 184 L N 0.000 121.164 121.223 -0.098 0.000 2.949 184 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 184 L CA 0.000 54.885 54.840 0.075 0.000 0.813 184 L CB 0.000 42.083 42.059 0.040 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502