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 2wws_1_B DATA FIRST_RESID 4 DATA SEQUENCE SEVVKVKQAS IPAPGSILSQ PNTEQSPAIV LPFQFEATTF GTAETAAQVS DATA SEQUENCE LQTADPITKL TAPYRHAQIV ECKAILTPTD LAVSNPLTVY LAWVPANSPA DATA SEQUENCE TPTQILRVYG GQSFVLGGAI SAAKTIEVPL NLDSVNRMLK DSVTYTDTPK DATA SEQUENCE LLAYSRAPTN PSKIPTASIQ ISGRIRLSKP MLIAN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.586 174.600 -0.023 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 5 E N 0.988 121.173 120.200 -0.026 0.000 2.476 5 E HA 0.348 4.698 4.350 0.000 0.000 0.199 5 E C -0.361 176.214 176.600 -0.042 0.000 1.021 5 E CA 0.466 56.846 56.400 -0.032 0.000 0.907 5 E CB 1.476 31.159 29.700 -0.029 0.000 0.974 5 E HN 0.383 nan 8.360 nan 0.000 0.489 6 V N 0.847 120.737 119.914 -0.041 0.000 2.808 6 V HA 0.382 4.502 4.120 0.000 0.000 0.308 6 V C -0.511 175.556 176.094 -0.046 0.000 1.099 6 V CA -0.883 61.387 62.300 -0.051 0.000 0.920 6 V CB 2.618 34.413 31.823 -0.046 0.000 1.014 6 V HN -0.266 nan 8.190 nan 0.000 0.425 7 V N 3.740 123.620 119.914 -0.058 0.000 2.577 7 V HA 0.480 4.601 4.120 0.000 0.000 0.303 7 V C -0.359 175.705 176.094 -0.049 0.000 1.042 7 V CA -0.926 61.347 62.300 -0.045 0.000 0.872 7 V CB 2.097 33.895 31.823 -0.041 0.000 0.998 7 V HN 0.808 nan 8.190 nan 0.000 0.423 8 K N 3.230 123.616 120.400 -0.024 0.000 2.213 8 K HA 0.694 5.014 4.320 0.000 0.000 0.270 8 K C -0.790 175.819 176.600 0.016 0.000 1.002 8 K CA -0.528 55.752 56.287 -0.011 0.000 0.868 8 K CB 2.003 34.500 32.500 -0.004 0.000 1.093 8 K HN 0.625 nan 8.250 nan 0.000 0.454 9 V N 0.797 120.733 119.914 0.038 0.000 2.376 9 V HA 0.396 4.516 4.120 0.000 0.000 0.287 9 V C -0.222 175.931 176.094 0.099 0.000 1.015 9 V CA -1.184 61.166 62.300 0.084 0.000 0.834 9 V CB 0.887 32.809 31.823 0.165 0.000 1.001 9 V HN 0.607 nan 8.190 nan 0.000 0.428 10 K N 3.028 123.471 120.400 0.071 0.000 2.286 10 K HA 0.227 4.547 4.320 0.000 0.000 0.256 10 K C 0.241 176.887 176.600 0.077 0.000 0.999 10 K CA -0.130 56.199 56.287 0.070 0.000 0.908 10 K CB 0.963 33.489 32.500 0.044 0.000 0.981 10 K HN 0.891 nan 8.250 nan 0.000 0.500 11 Q N 0.069 119.919 119.800 0.083 0.000 2.963 11 Q HA 0.414 4.754 4.340 0.000 0.000 0.196 11 Q C -0.945 175.051 176.000 -0.006 0.000 1.137 11 Q CA -0.479 55.360 55.803 0.060 0.000 0.567 11 Q CB 0.679 29.497 28.738 0.132 0.000 4.889 11 Q HN 0.668 nan 8.270 nan 0.000 0.337 12 A N 0.800 123.598 122.820 -0.036 0.000 2.290 12 A HA 0.406 4.726 4.320 0.000 0.000 0.310 12 A C -0.666 176.999 177.584 0.135 0.000 1.202 12 A CA -0.273 51.715 52.037 -0.081 0.000 0.837 12 A CB 1.215 19.929 19.000 -0.478 0.000 1.139 12 A HN 0.446 nan 8.150 nan 0.000 0.509 13 S N 2.481 118.291 115.700 0.185 0.000 2.481 13 S HA 0.515 4.985 4.470 0.000 0.000 0.276 13 S C -0.347 174.373 174.600 0.200 0.000 1.247 13 S CA -0.211 58.088 58.200 0.165 0.000 1.053 13 S CB -0.188 63.079 63.200 0.111 0.000 0.925 13 S HN 0.949 nan 8.310 nan 0.000 0.491 14 I N 7.438 128.081 120.570 0.120 0.000 2.672 14 I HA 0.268 4.438 4.170 0.000 0.000 0.274 14 I C -2.773 173.365 176.117 0.035 0.000 1.349 14 I CA -1.542 59.795 61.300 0.061 0.000 1.149 14 I CB 2.122 40.158 38.000 0.060 0.000 1.435 14 I HN 0.496 nan 8.210 nan 0.000 0.444 15 P HA 0.295 nan 4.420 nan 0.000 0.266 15 P C -0.321 176.976 177.300 -0.004 0.000 1.215 15 P CA -0.127 62.975 63.100 0.002 0.000 0.763 15 P CB 1.120 32.817 31.700 -0.004 0.000 0.806 16 A N 5.816 128.632 122.820 -0.006 0.000 3.165 16 A HA 0.317 4.637 4.320 0.000 0.000 0.212 16 A C -1.030 176.539 177.584 -0.026 0.000 0.935 16 A CA -0.636 51.394 52.037 -0.011 0.000 1.100 16 A CB 0.223 19.224 19.000 0.002 0.000 1.260 16 A HN 0.322 nan 8.150 nan 0.000 0.532 17 P HA -0.209 nan 4.420 nan 0.000 0.219 17 P C 1.216 178.466 177.300 -0.084 0.000 1.151 17 P CA 2.526 65.593 63.100 -0.054 0.000 0.850 17 P CB 0.105 31.777 31.700 -0.046 0.000 0.784 18 G N -1.159 107.592 108.800 -0.081 0.000 2.488 18 G HA2 -0.122 3.838 3.960 0.000 0.000 0.237 18 G HA3 -0.122 3.838 3.960 0.000 0.000 0.237 18 G C -0.604 174.215 174.900 -0.134 0.000 1.209 18 G CA -0.024 45.004 45.100 -0.120 0.000 0.929 18 G HN 0.509 nan 8.290 nan 0.000 0.578 19 S N -0.687 114.880 115.700 -0.222 0.000 2.570 19 S HA 0.771 5.241 4.470 0.000 0.000 0.270 19 S C -0.077 174.343 174.600 -0.299 0.000 1.149 19 S CA -0.017 58.076 58.200 -0.178 0.000 0.837 19 S CB 1.710 64.856 63.200 -0.090 0.000 1.124 19 S HN 1.461 nan 8.310 nan 0.000 0.465 20 I N -1.474 119.015 120.570 -0.135 0.000 3.466 20 I HA 0.637 4.807 4.170 0.000 0.000 0.311 20 I C -1.524 174.640 176.117 0.079 0.000 1.155 20 I CA -1.223 60.038 61.300 -0.065 0.000 0.959 20 I CB 1.010 38.975 38.000 -0.059 0.000 1.332 20 I HN 0.342 nan 8.210 nan 0.000 0.483 21 L N 1.943 123.238 121.223 0.121 0.000 2.272 21 L HA 0.360 4.700 4.340 0.000 0.000 0.289 21 L C 0.198 177.115 176.870 0.077 0.000 1.032 21 L CA 0.045 54.947 54.840 0.103 0.000 0.810 21 L CB 1.480 43.596 42.059 0.095 0.000 1.205 21 L HN 0.734 nan 8.230 nan 0.000 0.422 22 S N 3.436 119.172 115.700 0.061 0.000 3.122 22 S HA 0.001 4.471 4.470 0.000 0.000 0.249 22 S C 1.389 176.023 174.600 0.056 0.000 1.334 22 S CA -0.295 57.934 58.200 0.049 0.000 1.251 22 S CB -0.287 62.934 63.200 0.034 0.000 1.034 22 S HN 0.647 nan 8.310 nan 0.000 0.478 23 Q N 2.113 121.962 119.800 0.082 0.000 2.389 23 Q HA 0.011 4.351 4.340 0.000 0.000 0.204 23 Q C -1.772 174.265 176.000 0.062 0.000 0.944 23 Q CA 0.503 56.358 55.803 0.087 0.000 0.908 23 Q CB -1.023 27.807 28.738 0.153 0.000 1.002 23 Q HN 0.353 nan 8.270 nan 0.000 0.493 24 P HA 0.115 nan 4.420 nan 0.000 0.214 24 P C -0.645 176.670 177.300 0.025 0.000 1.807 24 P CA -0.087 63.035 63.100 0.038 0.000 0.921 24 P CB -0.362 31.363 31.700 0.042 0.000 1.835 25 N N 0.812 119.526 118.700 0.023 0.000 2.047 25 N HA -0.124 4.616 4.740 0.000 0.000 0.193 25 N C 1.173 176.690 175.510 0.012 0.000 1.055 25 N CA 2.127 55.188 53.050 0.017 0.000 0.847 25 N CB -1.670 36.827 38.487 0.017 0.000 1.038 25 N HN 0.182 nan 8.380 nan 0.000 0.427 26 T N -3.620 110.939 114.554 0.009 0.000 3.252 26 T HA 0.283 4.633 4.350 0.000 0.000 0.286 26 T C -0.299 174.403 174.700 0.004 0.000 1.013 26 T CA -0.692 61.411 62.100 0.006 0.000 0.914 26 T CB -0.632 68.238 68.868 0.005 0.000 1.131 26 T HN 0.518 nan 8.240 nan 0.000 0.529 27 E N 0.606 120.809 120.200 0.004 0.000 2.202 27 E HA 0.542 4.892 4.350 0.000 0.000 0.272 27 E C -0.100 176.499 176.600 -0.001 0.000 0.951 27 E CA -0.942 55.457 56.400 -0.001 0.000 0.813 27 E CB 1.208 30.905 29.700 -0.005 0.000 1.151 27 E HN -0.011 nan 8.360 nan 0.000 0.398 28 Q N 2.172 121.968 119.800 -0.005 0.000 2.409 28 Q HA 0.149 4.489 4.340 0.000 0.000 0.345 28 Q C -0.955 175.039 176.000 -0.010 0.000 0.847 28 Q CA -0.223 55.577 55.803 -0.005 0.000 1.092 28 Q CB 1.149 29.885 28.738 -0.003 0.000 1.377 28 Q HN 0.697 nan 8.270 nan 0.000 0.399 29 S N 3.026 118.715 115.700 -0.018 0.000 2.515 29 S HA 0.185 4.655 4.470 0.000 0.000 0.285 29 S C -1.849 172.739 174.600 -0.020 0.000 1.265 29 S CA -0.713 57.471 58.200 -0.025 0.000 1.079 29 S CB 0.375 63.545 63.200 -0.050 0.000 0.877 29 S HN 0.267 nan 8.310 nan 0.000 0.493 30 P HA 0.180 nan 4.420 nan 0.000 0.263 30 P C -0.831 176.461 177.300 -0.014 0.000 1.175 30 P CA -0.066 63.029 63.100 -0.007 0.000 0.761 30 P CB 0.391 32.092 31.700 0.002 0.000 0.794 31 A N 3.597 126.403 122.820 -0.023 0.000 2.430 31 A HA 0.789 5.109 4.320 0.000 0.000 0.300 31 A C -0.982 176.570 177.584 -0.053 0.000 1.124 31 A CA -0.688 51.320 52.037 -0.048 0.000 0.766 31 A CB 1.674 20.648 19.000 -0.045 0.000 1.328 31 A HN 0.536 nan 8.150 nan 0.000 0.424 32 I N 0.737 121.249 120.570 -0.097 0.000 2.730 32 I HA 0.547 4.717 4.170 0.000 0.000 0.298 32 I C -1.238 174.821 176.117 -0.097 0.000 1.089 32 I CA -0.815 60.437 61.300 -0.079 0.000 1.041 32 I CB 2.190 40.148 38.000 -0.071 0.000 1.235 32 I HN 0.351 nan 8.210 nan 0.000 0.423 33 V N 6.760 126.643 119.914 -0.052 0.000 2.370 33 V HA 0.451 4.571 4.120 0.000 0.000 0.283 33 V C -0.253 175.835 176.094 -0.010 0.000 1.023 33 V CA -0.683 61.596 62.300 -0.035 0.000 0.857 33 V CB 1.699 33.516 31.823 -0.011 0.000 0.985 33 V HN 0.382 nan 8.190 nan 0.000 0.443 34 L N 7.672 128.892 121.223 -0.006 0.000 2.346 34 L HA 0.673 5.013 4.340 0.000 0.000 0.276 34 L C -2.360 174.583 176.870 0.122 0.000 1.006 34 L CA -1.707 53.159 54.840 0.042 0.000 0.817 34 L CB 2.838 44.910 42.059 0.023 0.000 1.272 34 L HN 0.427 nan 8.230 nan 0.000 0.421 35 P HA 0.521 nan 4.420 nan 0.000 0.285 35 P C -1.363 176.148 177.300 0.352 0.000 1.269 35 P CA -0.320 62.916 63.100 0.226 0.000 0.844 35 P CB 1.829 33.598 31.700 0.115 0.000 1.094 36 F N -1.828 118.168 119.950 0.076 0.000 2.678 36 F HA 0.689 5.216 4.527 -0.000 0.000 0.308 36 F C -1.741 174.141 175.800 0.137 0.000 1.118 36 F CA -1.127 56.947 58.000 0.124 0.000 0.959 36 F CB 1.667 40.766 39.000 0.165 0.000 1.305 36 F HN 0.393 nan 8.300 nan 0.000 0.443 37 Q N 3.135 122.924 119.800 -0.018 0.000 2.364 37 Q HA 0.510 4.850 4.340 0.000 0.000 0.251 37 Q C -2.261 173.801 176.000 0.104 0.000 0.927 37 Q CA -0.541 55.154 55.803 -0.179 0.000 0.924 37 Q CB 2.263 30.896 28.738 -0.176 0.000 1.419 37 Q HN 0.820 nan 8.270 nan 0.000 0.427 38 F N -0.048 119.897 119.950 -0.009 0.000 2.764 38 F HA 0.660 5.187 4.527 0.000 0.000 0.347 38 F C -0.612 175.210 175.800 0.037 0.000 1.151 38 F CA -1.234 56.795 58.000 0.049 0.000 1.021 38 F CB 1.065 40.129 39.000 0.107 0.000 1.438 38 F HN 0.284 nan 8.300 nan 0.000 0.516 39 E N 0.636 120.973 120.200 0.228 0.000 2.081 39 E HA 0.481 4.831 4.350 0.000 0.000 0.281 39 E C 0.271 176.987 176.600 0.193 0.000 0.986 39 E CA -0.402 56.062 56.400 0.106 0.000 0.796 39 E CB 1.754 31.519 29.700 0.108 0.000 1.085 39 E HN 0.811 nan 8.360 nan 0.000 0.398 40 A N 3.544 126.401 122.820 0.062 0.000 1.840 40 A HA -0.032 4.288 4.320 0.000 0.000 0.214 40 A C 1.088 178.741 177.584 0.114 0.000 1.198 40 A CA 1.553 53.674 52.037 0.140 0.000 0.608 40 A CB -0.028 18.997 19.000 0.043 0.000 0.839 40 A HN 0.642 nan 8.150 nan 0.000 0.443 41 T N -4.336 110.270 114.554 0.087 0.000 2.731 41 T HA 0.568 4.918 4.350 0.000 0.000 0.300 41 T C -0.637 174.111 174.700 0.081 0.000 1.283 41 T CA -0.042 62.078 62.100 0.033 0.000 1.005 41 T CB 1.336 70.155 68.868 -0.082 0.000 1.420 41 T HN 0.738 nan 8.240 nan 0.000 0.503 42 T N -0.737 113.804 114.554 -0.022 0.000 2.900 42 T HA 0.779 5.129 4.350 0.000 0.000 0.295 42 T C -1.471 173.198 174.700 -0.053 0.000 1.044 42 T CA -0.742 61.408 62.100 0.083 0.000 0.995 42 T CB 1.154 70.043 68.868 0.035 0.000 1.072 42 T HN 0.473 nan 8.240 nan 0.000 0.473 43 F N 0.271 120.190 119.950 -0.052 0.000 2.561 43 F HA 0.788 5.315 4.527 0.000 0.000 0.321 43 F C 1.399 177.161 175.800 -0.064 0.000 1.065 43 F CA 0.074 58.031 58.000 -0.071 0.000 0.934 43 F CB 1.938 40.887 39.000 -0.085 0.000 1.215 43 F HN 1.058 nan 8.300 nan 0.000 0.471 44 G N 0.144 108.996 108.800 0.086 0.000 2.313 44 G HA2 -0.347 3.614 3.960 0.000 0.000 0.215 44 G HA3 -0.347 3.614 3.960 0.000 0.000 0.215 44 G C 1.152 176.049 174.900 -0.006 0.000 1.023 44 G CA 0.422 45.543 45.100 0.034 0.000 0.626 44 G HN 0.838 nan 8.290 nan 0.000 0.503 45 T N -1.071 113.472 114.554 -0.020 0.000 2.674 45 T HA 0.508 4.858 4.350 0.000 0.000 0.265 45 T C 1.310 175.987 174.700 -0.039 0.000 1.039 45 T CA 2.553 64.636 62.100 -0.028 0.000 1.150 45 T CB -0.112 68.737 68.868 -0.032 0.000 0.864 45 T HN 2.097 nan 8.240 nan 0.000 0.427 46 A N 0.261 123.043 122.820 -0.063 0.000 2.524 46 A HA 0.595 4.915 4.320 0.000 0.000 0.303 46 A C -1.042 176.478 177.584 -0.107 0.000 1.195 46 A CA -0.725 51.272 52.037 -0.067 0.000 0.651 46 A CB 0.420 19.388 19.000 -0.053 0.000 1.323 46 A HN 0.383 nan 8.150 nan 0.000 0.479 47 E N 0.678 120.819 120.200 -0.097 0.000 2.498 47 E HA 0.297 4.647 4.350 0.000 0.000 0.252 47 E C -0.793 175.704 176.600 -0.171 0.000 1.025 47 E CA 0.489 56.806 56.400 -0.139 0.000 0.938 47 E CB 0.232 29.898 29.700 -0.057 0.000 0.947 47 E HN 0.421 nan 8.360 nan 0.000 0.478 48 T N 3.663 118.034 114.554 -0.305 0.000 2.779 48 T HA 0.591 4.941 4.350 0.000 0.000 0.280 48 T C -0.593 173.948 174.700 -0.264 0.000 0.987 48 T CA -0.361 61.526 62.100 -0.355 0.000 0.966 48 T CB 1.525 69.978 68.868 -0.693 0.000 0.933 48 T HN 0.508 nan 8.240 nan 0.000 0.442 49 A N 2.279 125.063 122.820 -0.060 0.000 3.422 49 A HA 0.708 5.028 4.320 0.000 0.000 0.271 49 A C 0.029 177.650 177.584 0.063 0.000 1.104 49 A CA -0.620 51.516 52.037 0.166 0.000 0.899 49 A CB -0.003 19.239 19.000 0.403 0.000 1.309 49 A HN 0.968 nan 8.150 nan 0.000 0.580 50 A N 1.073 123.890 122.820 -0.004 0.000 2.306 50 A HA 0.750 5.070 4.320 0.000 0.000 0.330 50 A C -0.029 177.572 177.584 0.028 0.000 1.146 50 A CA -0.555 51.484 52.037 0.003 0.000 0.827 50 A CB 0.557 19.542 19.000 -0.026 0.000 1.178 50 A HN 0.856 nan 8.150 nan 0.000 0.490 51 Q N 1.262 121.083 119.800 0.035 0.000 2.401 51 Q HA 0.529 4.869 4.340 0.000 0.000 0.260 51 Q C -1.591 174.446 176.000 0.062 0.000 1.034 51 Q CA -0.666 55.163 55.803 0.043 0.000 0.737 51 Q CB 1.207 29.972 28.738 0.045 0.000 1.227 51 Q HN 0.266 nan 8.270 nan 0.000 0.488 52 V N 2.394 122.352 119.914 0.074 0.000 2.372 52 V HA 0.144 4.264 4.120 0.000 0.000 0.261 52 V C 0.265 176.461 176.094 0.171 0.000 1.055 52 V CA -0.173 62.206 62.300 0.130 0.000 0.930 52 V CB 0.912 32.837 31.823 0.171 0.000 1.031 52 V HN 0.818 nan 8.190 nan 0.000 0.479 53 S N 4.637 120.430 115.700 0.154 0.000 2.452 53 S HA 0.332 4.802 4.470 0.000 0.000 0.284 53 S C 0.940 175.656 174.600 0.193 0.000 1.171 53 S CA -0.733 57.568 58.200 0.168 0.000 1.064 53 S CB 0.810 64.079 63.200 0.116 0.000 0.967 53 S HN 0.556 nan 8.310 nan 0.000 0.484 54 L N 5.211 126.587 121.223 0.255 0.000 2.131 54 L HA -0.066 4.274 4.340 0.000 0.000 0.210 54 L C 2.651 179.598 176.870 0.128 0.000 1.092 54 L CA 1.797 56.791 54.840 0.256 0.000 0.759 54 L CB -0.868 41.367 42.059 0.294 0.000 0.903 54 L HN 0.860 nan 8.230 nan 0.000 0.435 55 Q N -1.011 118.851 119.800 0.102 0.000 2.226 55 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 55 Q C 1.508 177.525 176.000 0.028 0.000 0.975 55 Q CA 1.915 57.751 55.803 0.056 0.000 0.866 55 Q CB 0.120 28.895 28.738 0.062 0.000 0.915 55 Q HN 0.616 nan 8.270 nan 0.000 0.440 56 T N -3.868 110.706 114.554 0.034 0.000 3.003 56 T HA 0.472 4.822 4.350 0.000 0.000 0.261 56 T C 0.404 175.094 174.700 -0.015 0.000 1.003 56 T CA 0.114 62.219 62.100 0.010 0.000 0.917 56 T CB 0.458 69.338 68.868 0.021 0.000 1.084 56 T HN 0.278 nan 8.240 nan 0.000 0.522 57 A N 2.124 124.931 122.820 -0.022 0.000 2.522 57 A HA 0.298 4.618 4.320 0.000 0.000 0.256 57 A C 0.969 178.441 177.584 -0.187 0.000 1.086 57 A CA -0.055 51.923 52.037 -0.100 0.000 0.763 57 A CB -0.381 18.536 19.000 -0.139 0.000 1.024 57 A HN 0.412 nan 8.150 nan 0.000 0.502 58 D N 3.671 123.985 120.400 -0.143 0.000 2.355 58 D HA -0.226 4.414 4.640 0.000 0.000 0.192 58 D C -0.514 175.681 176.300 -0.174 0.000 1.014 58 D CA 2.700 56.625 54.000 -0.125 0.000 0.862 58 D CB -1.185 39.566 40.800 -0.081 0.000 0.986 58 D HN 0.532 nan 8.370 nan 0.000 0.456 59 P HA -0.191 nan 4.420 nan 0.000 0.218 59 P C 1.657 178.840 177.300 -0.195 0.000 1.154 59 P CA 1.405 64.359 63.100 -0.245 0.000 0.872 59 P CB -0.052 31.398 31.700 -0.418 0.000 0.790 60 I N -0.892 119.493 120.570 -0.307 0.000 2.439 60 I HA -0.140 4.030 4.170 0.000 0.000 0.251 60 I C 2.359 178.399 176.117 -0.127 0.000 1.139 60 I CA 1.355 62.536 61.300 -0.198 0.000 1.438 60 I CB -0.767 37.120 38.000 -0.188 0.000 1.085 60 I HN 0.020 nan 8.210 nan 0.000 0.427 61 T N 1.481 115.969 114.554 -0.109 0.000 2.588 61 T HA -0.221 4.129 4.350 0.000 0.000 0.261 61 T C 1.733 176.413 174.700 -0.033 0.000 1.069 61 T CA 1.892 63.956 62.100 -0.059 0.000 1.172 61 T CB -0.372 68.466 68.868 -0.052 0.000 0.863 61 T HN 0.398 nan 8.240 nan 0.000 0.408 62 K N 1.233 121.612 120.400 -0.035 0.000 2.366 62 K HA -0.102 4.218 4.320 0.000 0.000 0.202 62 K C 2.020 178.628 176.600 0.014 0.000 1.045 62 K CA 1.142 57.422 56.287 -0.012 0.000 0.934 62 K CB -0.417 32.076 32.500 -0.011 0.000 0.746 62 K HN 0.189 nan 8.250 nan 0.000 0.470 63 L N 1.631 122.860 121.223 0.010 0.000 2.127 63 L HA -0.028 4.312 4.340 0.000 0.000 0.203 63 L C 2.114 179.047 176.870 0.105 0.000 1.080 63 L CA 1.957 56.824 54.840 0.044 0.000 0.768 63 L CB -0.355 41.702 42.059 -0.003 0.000 0.924 63 L HN 0.510 nan 8.230 nan 0.000 0.444 64 T N -3.669 110.927 114.554 0.070 0.000 3.144 64 T HA 0.253 4.603 4.350 0.000 0.000 0.249 64 T C 1.694 176.486 174.700 0.152 0.000 1.089 64 T CA 0.356 62.550 62.100 0.158 0.000 0.989 64 T CB -0.185 68.713 68.868 0.050 0.000 0.992 64 T HN 0.241 nan 8.240 nan 0.000 0.540 65 A N 3.531 126.391 122.820 0.066 0.000 1.892 65 A HA 0.022 4.342 4.320 0.000 0.000 0.218 65 A C 0.428 177.972 177.584 -0.067 0.000 1.188 65 A CA 1.335 53.371 52.037 -0.003 0.000 0.631 65 A CB -1.497 17.489 19.000 -0.022 0.000 0.822 65 A HN 0.603 nan 8.150 nan 0.000 0.447 66 P HA 0.144 nan 4.420 nan 0.000 0.257 66 P C -0.873 176.065 177.300 -0.602 0.000 1.325 66 P CA 0.329 63.176 63.100 -0.421 0.000 0.850 66 P CB -0.168 31.197 31.700 -0.558 0.000 1.324 67 Y N -0.945 119.354 120.300 -0.002 0.000 2.562 67 Y HA 0.444 4.994 4.550 0.000 0.000 0.343 67 Y C 1.856 177.773 175.900 0.028 0.000 1.025 67 Y CA -0.948 57.157 58.100 0.009 0.000 1.082 67 Y CB 1.445 39.911 38.460 0.011 0.000 1.264 67 Y HN -0.380 nan 8.280 nan 0.000 0.478 68 R N -0.419 120.217 120.500 0.227 0.000 2.175 68 R HA 0.139 4.479 4.340 0.000 0.000 0.202 68 R C -0.534 175.971 176.300 0.342 0.000 1.018 68 R CA 0.444 56.673 56.100 0.215 0.000 1.029 68 R CB 0.264 30.674 30.300 0.183 0.000 0.959 68 R HN 0.682 nan 8.270 nan 0.000 0.480 69 H N -0.179 118.933 119.070 0.070 0.000 2.646 69 H HA 0.494 5.050 4.556 0.000 0.000 0.328 69 H C -0.992 174.337 175.328 0.001 0.000 0.998 69 H CA -0.699 55.368 56.048 0.032 0.000 1.225 69 H CB 2.024 31.800 29.762 0.022 0.000 1.457 69 H HN 0.079 nan 8.280 nan 0.000 0.505 70 A N 4.087 126.953 122.820 0.076 0.000 2.332 70 A HA 0.292 4.612 4.320 0.000 0.000 0.300 70 A C -0.662 176.914 177.584 -0.012 0.000 1.153 70 A CA -0.643 51.393 52.037 -0.002 0.000 0.764 70 A CB 1.529 20.520 19.000 -0.016 0.000 1.174 70 A HN 0.741 nan 8.150 nan 0.000 0.467 71 Q N 2.785 122.569 119.800 -0.027 0.000 2.353 71 Q HA 0.636 4.976 4.340 0.000 0.000 0.268 71 Q C -1.320 174.656 176.000 -0.040 0.000 1.045 71 Q CA -0.637 55.154 55.803 -0.021 0.000 0.811 71 Q CB 1.508 30.244 28.738 -0.002 0.000 1.305 71 Q HN 0.748 nan 8.270 nan 0.000 0.447 72 I N 3.601 124.150 120.570 -0.034 0.000 2.519 72 I HA 0.058 4.228 4.170 0.000 0.000 0.287 72 I C 0.623 176.732 176.117 -0.014 0.000 1.047 72 I CA -0.174 61.110 61.300 -0.026 0.000 1.381 72 I CB 1.454 39.439 38.000 -0.025 0.000 1.417 72 I HN 0.608 nan 8.210 nan 0.000 0.540 73 V N 3.815 123.733 119.914 0.008 0.000 2.806 73 V HA 0.110 4.230 4.120 0.000 0.000 0.239 73 V C 0.251 176.346 176.094 0.003 0.000 1.113 73 V CA 0.522 62.824 62.300 0.004 0.000 1.137 73 V CB -0.142 31.689 31.823 0.013 0.000 0.865 73 V HN 0.915 nan 8.190 nan 0.000 0.482 74 E N -0.949 119.267 120.200 0.027 0.000 2.412 74 E HA 0.615 4.965 4.350 0.000 0.000 0.279 74 E C -1.513 175.106 176.600 0.033 0.000 0.984 74 E CA -0.653 55.750 56.400 0.005 0.000 0.788 74 E CB 2.318 32.021 29.700 0.005 0.000 1.277 74 E HN 0.121 nan 8.360 nan 0.000 0.455 75 C N 1.568 120.848 119.300 -0.033 0.000 3.302 75 C HA 0.812 5.272 4.460 0.000 0.000 0.347 75 C C -2.304 172.632 174.990 -0.090 0.000 1.218 75 C CA -0.334 58.663 59.018 -0.034 0.000 1.234 75 C CB 1.035 28.748 27.740 -0.045 0.000 1.551 75 C HN 1.047 nan 8.230 nan 0.000 0.501 76 K N 3.458 123.855 120.400 -0.005 0.000 2.572 76 K HA 0.771 5.091 4.320 0.000 0.000 0.263 76 K C -1.065 175.662 176.600 0.212 0.000 0.932 76 K CA -0.266 56.091 56.287 0.116 0.000 0.838 76 K CB 1.075 33.599 32.500 0.040 0.000 1.366 76 K HN 1.285 nan 8.250 nan 0.000 0.425 77 A N 3.347 126.392 122.820 0.375 0.000 2.309 77 A HA 0.712 5.032 4.320 0.000 0.000 0.298 77 A C -0.479 177.114 177.584 0.015 0.000 1.165 77 A CA -0.766 51.370 52.037 0.165 0.000 0.821 77 A CB 0.006 19.041 19.000 0.058 0.000 1.102 77 A HN 0.677 nan 8.150 nan 0.000 0.500 78 I N 2.837 123.367 120.570 -0.067 0.000 2.418 78 I HA 0.260 4.430 4.170 0.000 0.000 0.287 78 I C -0.701 175.330 176.117 -0.144 0.000 1.008 78 I CA -0.283 60.952 61.300 -0.109 0.000 1.104 78 I CB 1.608 39.543 38.000 -0.108 0.000 1.264 78 I HN 0.501 nan 8.210 nan 0.000 0.438 79 L N 6.077 127.179 121.223 -0.203 0.000 2.265 79 L HA 0.395 4.735 4.340 0.000 0.000 0.288 79 L C -0.277 176.467 176.870 -0.209 0.000 1.058 79 L CA 0.089 54.781 54.840 -0.247 0.000 0.809 79 L CB 1.238 43.079 42.059 -0.364 0.000 1.179 79 L HN 0.591 nan 8.230 nan 0.000 0.429 80 T N 5.238 119.687 114.554 -0.175 0.000 2.833 80 T HA 0.401 4.751 4.350 0.000 0.000 0.297 80 T C -2.521 172.105 174.700 -0.124 0.000 1.015 80 T CA -1.096 60.925 62.100 -0.131 0.000 0.963 80 T CB 1.508 70.322 68.868 -0.091 0.000 0.955 80 T HN 0.348 nan 8.240 nan 0.000 0.449 81 P HA 0.449 nan 4.420 nan 0.000 0.282 81 P C -0.469 176.792 177.300 -0.065 0.000 1.259 81 P CA -0.395 62.646 63.100 -0.098 0.000 0.826 81 P CB 1.358 33.000 31.700 -0.097 0.000 1.064 82 T N -2.874 111.651 114.554 -0.048 0.000 2.926 82 T HA 0.257 4.607 4.350 0.000 0.000 0.289 82 T C 1.250 175.933 174.700 -0.028 0.000 1.054 82 T CA -0.564 61.517 62.100 -0.033 0.000 1.015 82 T CB 0.795 69.649 68.868 -0.022 0.000 1.167 82 T HN 0.473 nan 8.240 nan 0.000 0.526 83 D N 0.850 121.237 120.400 -0.022 0.000 2.149 83 D HA -0.199 4.441 4.640 0.000 0.000 0.194 83 D C 1.890 178.180 176.300 -0.017 0.000 1.001 83 D CA 1.215 55.204 54.000 -0.018 0.000 0.849 83 D CB -0.397 40.395 40.800 -0.014 0.000 0.939 83 D HN 0.381 nan 8.370 nan 0.000 0.449 84 L N 1.227 122.441 121.223 -0.014 0.000 2.127 84 L HA -0.131 4.209 4.340 0.000 0.000 0.211 84 L C 2.895 179.756 176.870 -0.015 0.000 1.089 84 L CA 1.690 56.523 54.840 -0.012 0.000 0.757 84 L CB -0.661 41.394 42.059 -0.007 0.000 0.899 84 L HN 0.162 nan 8.230 nan 0.000 0.434 85 A N -0.978 121.829 122.820 -0.021 0.000 1.930 85 A HA -0.136 4.184 4.320 0.000 0.000 0.217 85 A C 2.337 179.906 177.584 -0.024 0.000 1.175 85 A CA 1.559 53.580 52.037 -0.027 0.000 0.627 85 A CB -0.858 18.117 19.000 -0.042 0.000 0.815 85 A HN 0.202 nan 8.150 nan 0.000 0.443 86 V N 0.918 120.819 119.914 -0.022 0.000 2.370 86 V HA -0.293 3.827 4.120 0.000 0.000 0.252 86 V C 2.679 178.764 176.094 -0.014 0.000 1.068 86 V CA 2.510 64.799 62.300 -0.018 0.000 1.061 86 V CB -0.923 30.890 31.823 -0.016 0.000 0.656 86 V HN 0.826 nan 8.190 nan 0.000 0.455 87 S N -2.058 113.634 115.700 -0.013 0.000 2.523 87 S HA 0.163 4.633 4.470 0.000 0.000 0.217 87 S C 0.647 175.240 174.600 -0.011 0.000 0.996 87 S CA -0.167 58.026 58.200 -0.011 0.000 0.921 87 S CB -0.226 62.969 63.200 -0.009 0.000 0.829 87 S HN 0.697 nan 8.310 nan 0.000 0.495 88 N N 2.690 121.383 118.700 -0.013 0.000 2.844 88 N HA 0.346 5.086 4.740 0.000 0.000 0.268 88 N C -3.077 172.423 175.510 -0.017 0.000 1.574 88 N CA -1.483 51.559 53.050 -0.013 0.000 0.838 88 N CB 1.247 39.727 38.487 -0.011 0.000 1.177 88 N HN 0.203 nan 8.380 nan 0.000 0.495 89 P HA -0.013 nan 4.420 nan 0.000 0.269 89 P C -1.004 176.280 177.300 -0.026 0.000 1.205 89 P CA 0.269 63.357 63.100 -0.020 0.000 0.780 89 P CB 0.542 32.234 31.700 -0.014 0.000 0.858 90 L N -2.276 118.926 121.223 -0.035 0.000 2.724 90 L HA 0.736 5.076 4.340 0.000 0.000 0.258 90 L C -0.966 175.866 176.870 -0.063 0.000 0.967 90 L CA -0.691 54.119 54.840 -0.049 0.000 0.891 90 L CB 1.443 43.477 42.059 -0.041 0.000 1.456 90 L HN 0.338 nan 8.230 nan 0.000 0.416 91 T N -0.647 113.851 114.554 -0.092 0.000 2.807 91 T HA 0.872 5.222 4.350 0.000 0.000 0.279 91 T C -0.337 174.247 174.700 -0.194 0.000 0.993 91 T CA -0.752 61.289 62.100 -0.098 0.000 0.970 91 T CB 1.628 70.452 68.868 -0.074 0.000 0.950 91 T HN 0.624 nan 8.240 nan 0.000 0.441 92 V N 3.193 123.056 119.914 -0.086 0.000 2.850 92 V HA 0.498 4.618 4.120 0.000 0.000 0.315 92 V C -0.930 175.311 176.094 0.246 0.000 1.064 92 V CA -1.078 61.198 62.300 -0.041 0.000 0.979 92 V CB 1.487 33.194 31.823 -0.193 0.000 1.039 92 V HN 0.948 nan 8.190 nan 0.000 0.452 93 Y N 3.105 123.501 120.300 0.160 0.000 2.327 93 Y HA 0.555 5.105 4.550 0.000 0.000 0.325 93 Y C -0.625 175.339 175.900 0.106 0.000 0.999 93 Y CA -0.962 57.204 58.100 0.110 0.000 1.195 93 Y CB 1.805 40.359 38.460 0.155 0.000 1.132 93 Y HN 0.386 nan 8.280 nan 0.000 0.455 94 L N 2.564 123.920 121.223 0.222 0.000 2.331 94 L HA 0.892 5.232 4.340 0.000 0.000 0.268 94 L C -0.424 176.454 176.870 0.014 0.000 1.015 94 L CA -0.882 54.013 54.840 0.092 0.000 0.807 94 L CB 1.824 43.939 42.059 0.093 0.000 1.293 94 L HN 0.685 nan 8.230 nan 0.000 0.451 95 A N 0.461 123.234 122.820 -0.079 0.000 1.957 95 A HA 0.276 4.596 4.320 0.000 0.000 0.286 95 A C -1.948 175.628 177.584 -0.013 0.000 0.993 95 A CA -0.731 51.293 52.037 -0.021 0.000 0.961 95 A CB -0.791 18.211 19.000 0.004 0.000 1.207 95 A HN 0.523 nan 8.150 nan 0.000 0.340 96 W N 2.345 123.685 121.300 0.067 0.000 2.304 96 W HA 0.466 5.126 4.660 0.000 0.000 0.313 96 W C 0.524 177.079 176.519 0.061 0.000 1.323 96 W CA 0.388 57.773 57.345 0.068 0.000 1.223 96 W CB 1.607 31.105 29.460 0.063 0.000 1.237 96 W HN 0.999 nan 8.180 nan 0.000 0.535 97 V N 2.515 122.625 119.914 0.327 0.000 3.049 97 V HA 0.632 4.752 4.120 0.000 0.000 0.309 97 V C -2.546 173.664 176.094 0.192 0.000 1.148 97 V CA -3.324 59.101 62.300 0.208 0.000 0.990 97 V CB 1.963 33.869 31.823 0.138 0.000 1.039 97 V HN 0.304 nan 8.190 nan 0.000 0.430 98 P HA 0.202 nan 4.420 nan 0.000 0.271 98 P C 0.918 178.281 177.300 0.104 0.000 1.216 98 P CA 0.667 63.833 63.100 0.111 0.000 0.771 98 P CB 1.560 33.304 31.700 0.073 0.000 0.864 99 A N 4.929 127.813 122.820 0.108 0.000 1.929 99 A HA -0.298 4.022 4.320 0.000 0.000 0.221 99 A C 1.706 179.334 177.584 0.073 0.000 1.211 99 A CA 2.692 54.785 52.037 0.094 0.000 0.657 99 A CB -1.739 17.316 19.000 0.092 0.000 0.827 99 A HN 0.730 nan 8.150 nan 0.000 0.462 100 N N 0.086 118.824 118.700 0.064 0.000 2.571 100 N HA 0.004 4.744 4.740 0.000 0.000 0.189 100 N C 0.627 176.164 175.510 0.045 0.000 1.154 100 N CA 0.895 53.975 53.050 0.051 0.000 0.907 100 N CB -0.823 37.692 38.487 0.046 0.000 0.977 100 N HN 0.339 nan 8.380 nan 0.000 0.449 101 S N 1.418 117.150 115.700 0.052 0.000 2.533 101 S HA 0.140 4.610 4.470 0.000 0.000 0.282 101 S C -1.469 173.154 174.600 0.038 0.000 1.304 101 S CA -1.170 57.058 58.200 0.046 0.000 1.063 101 S CB 0.498 63.733 63.200 0.057 0.000 0.881 101 S HN 0.220 nan 8.310 nan 0.000 0.493 102 P HA 0.176 nan 4.420 nan 0.000 0.263 102 P C -0.108 177.203 177.300 0.017 0.000 1.386 102 P CA -0.030 63.082 63.100 0.021 0.000 0.797 102 P CB -0.517 31.192 31.700 0.016 0.000 1.381 103 A N 0.676 123.510 122.820 0.023 0.000 2.354 103 A HA 0.503 4.823 4.320 0.000 0.000 0.269 103 A C 0.606 178.197 177.584 0.011 0.000 1.109 103 A CA -0.024 52.023 52.037 0.017 0.000 0.800 103 A CB 0.145 19.161 19.000 0.028 0.000 1.045 103 A HN 0.276 nan 8.150 nan 0.000 0.489 104 T N -0.045 114.505 114.554 -0.007 0.000 2.908 104 T HA 0.596 4.946 4.350 0.000 0.000 0.290 104 T C -2.218 172.462 174.700 -0.034 0.000 1.034 104 T CA -1.836 60.253 62.100 -0.017 0.000 1.010 104 T CB 1.731 70.580 68.868 -0.033 0.000 1.068 104 T HN 0.226 nan 8.240 nan 0.000 0.481 105 P HA -0.200 nan 4.420 nan 0.000 0.218 105 P C 1.802 178.989 177.300 -0.188 0.000 1.154 105 P CA 2.261 65.353 63.100 -0.013 0.000 0.872 105 P CB -0.209 31.522 31.700 0.052 0.000 0.790 106 T N -2.730 111.610 114.554 -0.356 0.000 2.915 106 T HA -0.185 4.165 4.350 0.000 0.000 0.269 106 T C 1.273 175.807 174.700 -0.276 0.000 1.071 106 T CA 0.845 62.595 62.100 -0.584 0.000 1.132 106 T CB -0.911 67.710 68.868 -0.412 0.000 0.878 106 T HN 0.359 nan 8.240 nan 0.000 0.479 107 Q N 0.291 120.006 119.800 -0.142 0.000 2.302 107 Q HA 0.433 4.773 4.340 0.000 0.000 0.332 107 Q C 1.120 177.085 176.000 -0.059 0.000 0.913 107 Q CA -0.349 55.406 55.803 -0.080 0.000 1.098 107 Q CB -0.159 28.543 28.738 -0.059 0.000 1.236 107 Q HN 0.401 nan 8.270 nan 0.000 0.436 108 I N 0.094 120.635 120.570 -0.048 0.000 2.133 108 I HA -0.255 3.915 4.170 0.000 0.000 0.238 108 I C 1.358 177.399 176.117 -0.127 0.000 1.074 108 I CA 0.884 62.150 61.300 -0.056 0.000 1.342 108 I CB -0.058 37.942 38.000 -0.000 0.000 1.053 108 I HN 0.367 nan 8.210 nan 0.000 0.404 109 L N 0.624 121.706 121.223 -0.234 0.000 2.357 109 L HA -0.207 4.133 4.340 0.000 0.000 0.220 109 L C 2.047 178.840 176.870 -0.128 0.000 1.123 109 L CA 1.636 56.330 54.840 -0.243 0.000 0.782 109 L CB -1.158 40.721 42.059 -0.300 0.000 0.910 109 L HN 0.178 nan 8.230 nan 0.000 0.442 110 R N -1.012 119.437 120.500 -0.084 0.000 2.335 110 R HA 0.154 4.494 4.340 0.000 0.000 0.223 110 R C -0.196 176.099 176.300 -0.008 0.000 0.940 110 R CA -0.022 56.054 56.100 -0.040 0.000 1.086 110 R CB 0.138 30.419 30.300 -0.032 0.000 1.073 110 R HN 0.245 nan 8.270 nan 0.000 0.504 111 V N -2.847 117.062 119.914 -0.008 0.000 2.604 111 V HA 0.321 4.441 4.120 0.000 0.000 0.305 111 V C -0.614 175.518 176.094 0.063 0.000 1.043 111 V CA -1.478 60.846 62.300 0.040 0.000 0.888 111 V CB 1.252 33.096 31.823 0.035 0.000 0.995 111 V HN 0.129 nan 8.190 nan 0.000 0.429 112 Y N 5.055 125.349 120.300 -0.010 0.000 2.854 112 Y HA 0.436 4.986 4.550 0.000 0.000 0.372 112 Y C 1.308 177.211 175.900 0.005 0.000 1.330 112 Y CA 1.662 59.758 58.100 -0.007 0.000 1.765 112 Y CB -0.086 38.375 38.460 0.001 0.000 1.277 112 Y HN 1.377 nan 8.280 nan 0.000 0.498 113 G N 2.847 111.445 108.800 -0.338 0.000 2.421 113 G HA2 -0.187 3.773 3.960 0.000 0.000 0.188 113 G HA3 -0.187 3.773 3.960 0.000 0.000 0.188 113 G C 0.552 175.360 174.900 -0.153 0.000 1.001 113 G CA -0.418 44.523 45.100 -0.266 0.000 0.693 113 G HN 1.109 nan 8.290 nan 0.000 0.479 114 G N 0.885 109.603 108.800 -0.137 0.000 2.340 114 G HA2 0.496 4.456 3.960 0.000 0.000 0.245 114 G HA3 0.496 4.456 3.960 0.000 0.000 0.245 114 G C 0.119 174.884 174.900 -0.225 0.000 1.294 114 G CA 0.803 45.815 45.100 -0.148 0.000 0.896 114 G HN 0.815 nan 8.290 nan 0.000 0.522 115 Q N 0.362 120.014 119.800 -0.247 0.000 2.413 115 Q HA 0.653 4.993 4.340 0.000 0.000 0.276 115 Q C -0.974 174.709 176.000 -0.530 0.000 1.099 115 Q CA -1.072 54.489 55.803 -0.404 0.000 0.814 115 Q CB 2.134 30.608 28.738 -0.439 0.000 1.379 115 Q HN 0.429 nan 8.270 nan 0.000 0.436 116 S N 1.257 116.606 115.700 -0.584 0.000 2.478 116 S HA 0.702 5.172 4.470 0.000 0.000 0.312 116 S C -1.404 172.904 174.600 -0.487 0.000 1.094 116 S CA -0.486 57.527 58.200 -0.312 0.000 1.081 116 S CB 0.279 63.453 63.200 -0.044 0.000 1.007 116 S HN 0.433 nan 8.310 nan 0.000 0.475 117 F N 2.438 122.451 119.950 0.105 0.000 2.541 117 F HA 0.631 5.158 4.527 -0.000 0.000 0.331 117 F C 0.138 175.938 175.800 0.001 0.000 1.057 117 F CA -1.044 56.968 58.000 0.021 0.000 0.975 117 F CB 1.823 40.806 39.000 -0.028 0.000 1.246 117 F HN 0.281 nan 8.300 nan 0.000 0.484 118 V N 2.816 122.842 119.914 0.185 0.000 2.320 118 V HA 0.124 4.244 4.120 0.000 0.000 0.257 118 V C 0.592 176.705 176.094 0.032 0.000 0.996 118 V CA -0.381 61.963 62.300 0.073 0.000 0.928 118 V CB 0.072 31.926 31.823 0.053 0.000 1.169 118 V HN 0.680 nan 8.190 nan 0.000 0.475 119 L N 2.314 123.533 121.223 -0.007 0.000 2.013 119 L HA -0.088 4.252 4.340 0.000 0.000 0.212 119 L C 2.670 179.512 176.870 -0.046 0.000 1.073 119 L CA 2.671 57.477 54.840 -0.056 0.000 0.753 119 L CB -0.932 41.051 42.059 -0.126 0.000 0.890 119 L HN 0.623 nan 8.230 nan 0.000 0.432 120 G N -0.594 108.180 108.800 -0.043 0.000 2.581 120 G HA2 -0.193 3.767 3.960 0.000 0.000 0.223 120 G HA3 -0.193 3.767 3.960 0.000 0.000 0.223 120 G C 1.023 175.910 174.900 -0.022 0.000 1.094 120 G CA 0.569 45.650 45.100 -0.032 0.000 0.736 120 G HN 0.598 nan 8.290 nan 0.000 0.588 121 G N -0.134 108.658 108.800 -0.014 0.000 2.937 121 G HA2 0.214 4.174 3.960 0.000 0.000 0.313 121 G HA3 0.214 4.174 3.960 0.000 0.000 0.313 121 G C 0.986 175.879 174.900 -0.011 0.000 0.257 121 G CA 0.463 45.557 45.100 -0.009 0.000 1.209 121 G HN 0.969 nan 8.290 nan 0.000 0.211 122 A N 2.479 125.294 122.820 -0.008 0.000 2.197 122 A HA 0.350 4.670 4.320 0.000 0.000 0.210 122 A C 2.023 179.604 177.584 -0.006 0.000 1.180 122 A CA 1.072 53.104 52.037 -0.008 0.000 0.846 122 A CB 0.079 19.075 19.000 -0.007 0.000 0.884 122 A HN 1.084 nan 8.150 nan 0.000 0.487 123 I N -4.387 116.180 120.570 -0.005 0.000 3.443 123 I HA 0.233 4.403 4.170 0.000 0.000 0.277 123 I C 0.740 176.855 176.117 -0.003 0.000 1.169 123 I CA -0.038 61.260 61.300 -0.003 0.000 1.419 123 I CB -0.494 37.505 38.000 -0.001 0.000 1.331 123 I HN -0.078 nan 8.210 nan 0.000 0.458 124 S N 2.149 117.848 115.700 -0.002 0.000 2.576 124 S HA 0.459 4.929 4.470 0.000 0.000 0.272 124 S C 0.424 175.019 174.600 -0.008 0.000 1.352 124 S CA -0.162 58.037 58.200 -0.002 0.000 1.021 124 S CB 0.798 64.000 63.200 0.004 0.000 0.887 124 S HN 0.505 nan 8.310 nan 0.000 0.542 125 A N 1.139 123.953 122.820 -0.009 0.000 2.407 125 A HA 0.565 4.885 4.320 0.000 0.000 0.248 125 A C 0.396 177.966 177.584 -0.024 0.000 1.082 125 A CA -0.298 51.730 52.037 -0.015 0.000 0.785 125 A CB 0.029 19.020 19.000 -0.015 0.000 1.020 125 A HN 1.003 nan 8.150 nan 0.000 0.489 126 A N 2.825 125.628 122.820 -0.028 0.000 2.774 126 A HA 0.515 4.835 4.320 0.000 0.000 0.326 126 A C 0.268 177.824 177.584 -0.046 0.000 1.478 126 A CA -0.570 51.444 52.037 -0.039 0.000 1.099 126 A CB -0.578 18.401 19.000 -0.035 0.000 1.148 126 A HN 0.751 nan 8.150 nan 0.000 0.519 127 K N 0.395 120.762 120.400 -0.056 0.000 2.328 127 K HA 0.677 4.997 4.320 0.000 0.000 0.246 127 K C -0.263 176.281 176.600 -0.094 0.000 0.955 127 K CA -0.598 55.650 56.287 -0.065 0.000 0.817 127 K CB 1.323 33.790 32.500 -0.054 0.000 1.208 127 K HN 0.312 nan 8.250 nan 0.000 0.432 128 T N 0.050 114.545 114.554 -0.098 0.000 2.869 128 T HA 0.361 4.711 4.350 0.000 0.000 0.295 128 T C 0.306 174.910 174.700 -0.160 0.000 0.987 128 T CA -0.671 61.351 62.100 -0.130 0.000 1.109 128 T CB 0.040 68.842 68.868 -0.109 0.000 0.932 128 T HN 0.490 nan 8.240 nan 0.000 0.518 129 I N 2.244 122.670 120.570 -0.241 0.000 2.677 129 I HA 0.435 4.605 4.170 0.000 0.000 0.305 129 I C 0.581 176.550 176.117 -0.246 0.000 0.988 129 I CA -0.762 60.349 61.300 -0.316 0.000 1.260 129 I CB 1.568 39.184 38.000 -0.640 0.000 1.410 129 I HN 0.748 nan 8.210 nan 0.000 0.523 130 E N 3.275 123.361 120.200 -0.189 0.000 2.343 130 E HA 0.361 4.711 4.350 0.000 0.000 0.260 130 E C -1.708 174.873 176.600 -0.031 0.000 0.908 130 E CA -0.363 55.978 56.400 -0.098 0.000 0.814 130 E CB 1.790 31.453 29.700 -0.063 0.000 1.302 130 E HN 0.270 nan 8.360 nan 0.000 0.408 131 V N 6.899 126.827 119.914 0.023 0.000 2.294 131 V HA 0.355 4.475 4.120 0.000 0.000 0.272 131 V C -1.997 174.264 176.094 0.278 0.000 1.027 131 V CA -1.549 60.842 62.300 0.151 0.000 0.823 131 V CB 0.867 32.803 31.823 0.188 0.000 1.030 131 V HN 0.569 nan 8.190 nan 0.000 0.457 132 P HA 0.195 nan 4.420 nan 0.000 0.277 132 P C -0.571 176.747 177.300 0.030 0.000 1.240 132 P CA -0.426 62.738 63.100 0.106 0.000 0.798 132 P CB 1.814 33.533 31.700 0.032 0.000 0.979 133 L N 3.018 124.058 121.223 -0.305 0.000 2.290 133 L HA 0.266 4.606 4.340 0.000 0.000 0.284 133 L C 0.294 176.970 176.870 -0.324 0.000 1.078 133 L CA -0.451 53.945 54.840 -0.741 0.000 0.815 133 L CB 0.383 41.665 42.059 -1.295 0.000 1.162 133 L HN 0.379 nan 8.230 nan 0.000 0.435 134 N N 5.687 124.272 118.700 -0.190 0.000 2.602 134 N HA 0.108 4.848 4.740 0.000 0.000 0.238 134 N C 0.557 176.005 175.510 -0.104 0.000 1.084 134 N CA -0.461 52.534 53.050 -0.092 0.000 0.952 134 N CB 0.272 38.749 38.487 -0.017 0.000 1.244 134 N HN 0.658 nan 8.380 nan 0.000 0.512 135 L N -0.643 120.507 121.223 -0.121 0.000 2.933 135 L HA 0.326 4.666 4.340 0.000 0.000 0.258 135 L C 0.125 176.955 176.870 -0.067 0.000 1.253 135 L CA 0.458 55.234 54.840 -0.106 0.000 1.096 135 L CB -0.089 41.905 42.059 -0.108 0.000 1.432 135 L HN 0.321 nan 8.230 nan 0.000 0.418 136 D N -0.955 119.417 120.400 -0.047 0.000 2.500 136 D HA -0.011 4.629 4.640 0.000 0.000 0.218 136 D C 1.642 177.931 176.300 -0.019 0.000 1.140 136 D CA 0.319 54.300 54.000 -0.032 0.000 0.830 136 D CB 1.019 41.807 40.800 -0.021 0.000 1.055 136 D HN 0.452 nan 8.370 nan 0.000 0.512 137 S N -0.110 115.582 115.700 -0.013 0.000 2.470 137 S HA 0.068 4.538 4.470 0.000 0.000 0.222 137 S C 0.981 175.586 174.600 0.008 0.000 1.024 137 S CA 0.415 58.623 58.200 0.013 0.000 0.931 137 S CB 0.289 63.516 63.200 0.044 0.000 0.791 137 S HN 0.153 nan 8.310 nan 0.000 0.513 138 V N -0.406 119.498 119.914 -0.017 0.000 3.271 138 V HA 0.574 4.694 4.120 0.000 0.000 0.305 138 V C -0.528 175.533 176.094 -0.054 0.000 1.303 138 V CA -1.335 60.955 62.300 -0.017 0.000 1.038 138 V CB 0.929 32.755 31.823 0.004 0.000 1.197 138 V HN 0.273 nan 8.190 nan 0.000 0.478 139 N N -0.727 117.937 118.700 -0.061 0.000 2.419 139 N HA 0.387 5.127 4.740 0.000 0.000 0.277 139 N C 0.754 176.214 175.510 -0.083 0.000 1.006 139 N CA -0.740 52.241 53.050 -0.115 0.000 0.923 139 N CB 1.533 39.913 38.487 -0.179 0.000 1.140 139 N HN 0.551 nan 8.380 nan 0.000 0.488 140 R N 1.855 122.300 120.500 -0.093 0.000 2.148 140 R HA 0.048 4.388 4.340 0.000 0.000 0.227 140 R C 0.214 176.497 176.300 -0.030 0.000 1.103 140 R CA 0.763 56.827 56.100 -0.061 0.000 0.983 140 R CB 0.008 30.273 30.300 -0.059 0.000 0.874 140 R HN 0.529 nan 8.270 nan 0.000 0.451 141 M N 1.287 120.877 119.600 -0.016 0.000 2.194 141 M HA 0.018 4.498 4.480 0.000 0.000 0.347 141 M C 0.699 177.067 176.300 0.114 0.000 1.439 141 M CA -0.103 55.242 55.300 0.075 0.000 1.131 141 M CB 0.969 33.702 32.600 0.223 0.000 1.733 141 M HN 0.035 nan 8.290 nan 0.000 0.467 142 L N 2.810 124.064 121.223 0.051 0.000 2.202 142 L HA 0.168 4.508 4.340 0.000 0.000 0.205 142 L C 0.726 177.614 176.870 0.030 0.000 1.083 142 L CA 1.420 56.284 54.840 0.040 0.000 0.790 142 L CB -0.128 41.925 42.059 -0.009 0.000 0.942 142 L HN 0.627 nan 8.230 nan 0.000 0.452 143 K N -0.386 120.019 120.400 0.008 0.000 2.601 143 K HA 0.307 4.627 4.320 0.000 0.000 0.249 143 K C -1.478 175.075 176.600 -0.078 0.000 0.966 143 K CA -0.430 55.842 56.287 -0.024 0.000 0.827 143 K CB 1.511 34.014 32.500 0.005 0.000 1.178 143 K HN -0.157 nan 8.250 nan 0.000 0.437 144 D N 0.699 120.992 120.400 -0.178 0.000 2.781 144 D HA 0.284 4.924 4.640 0.000 0.000 0.295 144 D C 0.155 176.317 176.300 -0.230 0.000 1.143 144 D CA -0.450 53.352 54.000 -0.329 0.000 1.076 144 D CB 2.224 42.783 40.800 -0.400 0.000 1.444 144 D HN 0.392 nan 8.370 nan 0.000 0.567 145 S N -0.766 114.811 115.700 -0.205 0.000 2.603 145 S HA 0.161 4.631 4.470 0.000 0.000 0.229 145 S C 0.473 174.988 174.600 -0.143 0.000 0.972 145 S CA -0.056 58.101 58.200 -0.072 0.000 0.935 145 S CB 0.122 63.343 63.200 0.034 0.000 0.769 145 S HN 0.237 nan 8.310 nan 0.000 0.536 146 V N 1.379 121.118 119.914 -0.291 0.000 3.007 146 V HA 0.407 4.527 4.120 0.000 0.000 0.311 146 V C -0.191 175.586 176.094 -0.528 0.000 1.120 146 V CA -1.166 60.924 62.300 -0.350 0.000 0.980 146 V CB 2.190 33.786 31.823 -0.378 0.000 1.033 146 V HN 0.262 nan 8.190 nan 0.000 0.429 147 T N 0.350 114.688 114.554 -0.360 0.000 2.767 147 T HA 0.709 5.059 4.350 0.000 0.000 0.288 147 T C -0.758 173.789 174.700 -0.255 0.000 0.963 147 T CA -0.332 61.596 62.100 -0.287 0.000 1.019 147 T CB 0.457 69.253 68.868 -0.121 0.000 0.923 147 T HN 0.411 nan 8.240 nan 0.000 0.468 148 Y N 0.773 121.064 120.300 -0.015 0.000 2.519 148 Y HA 0.466 5.016 4.550 0.000 0.000 0.324 148 Y C 1.891 177.792 175.900 0.003 0.000 1.214 148 Y CA -1.171 56.923 58.100 -0.009 0.000 1.260 148 Y CB 1.803 40.254 38.460 -0.015 0.000 1.311 148 Y HN 0.788 nan 8.280 nan 0.000 0.505 149 T N -4.524 110.150 114.554 0.201 0.000 2.975 149 T HA 0.049 4.399 4.350 0.000 0.000 0.257 149 T C 0.139 174.890 174.700 0.086 0.000 1.003 149 T CA -0.068 62.099 62.100 0.111 0.000 0.932 149 T CB 0.092 69.008 68.868 0.080 0.000 1.087 149 T HN 0.538 nan 8.240 nan 0.000 0.512 150 D N 2.533 122.974 120.400 0.069 0.000 2.370 150 D HA 0.093 4.733 4.640 0.000 0.000 0.230 150 D C -0.007 176.320 176.300 0.044 0.000 1.143 150 D CA 0.058 54.076 54.000 0.031 0.000 0.834 150 D CB 0.011 40.793 40.800 -0.029 0.000 0.944 150 D HN 0.273 nan 8.370 nan 0.000 0.504 151 T N 3.697 118.301 114.554 0.083 0.000 2.934 151 T HA 0.089 4.439 4.350 0.000 0.000 0.306 151 T C -2.162 172.603 174.700 0.108 0.000 1.042 151 T CA -0.738 61.418 62.100 0.093 0.000 1.145 151 T CB 0.995 69.929 68.868 0.110 0.000 0.982 151 T HN 0.116 nan 8.240 nan 0.000 0.544 152 P HA 0.197 nan 4.420 nan 0.000 0.271 152 P C -0.678 176.800 177.300 0.296 0.000 1.216 152 P CA -0.224 62.980 63.100 0.173 0.000 0.771 152 P CB 0.647 32.377 31.700 0.049 0.000 0.864 153 K N 3.008 123.632 120.400 0.374 0.000 2.427 153 K HA 0.448 4.768 4.320 0.000 0.000 0.252 153 K C -1.506 175.277 176.600 0.306 0.000 0.931 153 K CA -1.039 55.438 56.287 0.317 0.000 0.793 153 K CB 1.386 33.998 32.500 0.186 0.000 1.211 153 K HN 0.233 nan 8.250 nan 0.000 0.426 154 L N 5.705 126.991 121.223 0.105 0.000 2.264 154 L HA 0.424 4.764 4.340 0.000 0.000 0.289 154 L C -1.486 175.307 176.870 -0.128 0.000 1.044 154 L CA -0.270 54.396 54.840 -0.290 0.000 0.807 154 L CB 0.860 42.573 42.059 -0.576 0.000 1.192 154 L HN 0.642 nan 8.230 nan 0.000 0.425 155 L N 5.762 126.914 121.223 -0.118 0.000 2.282 155 L HA 0.843 5.183 4.340 0.000 0.000 0.288 155 L C -0.146 176.728 176.870 0.007 0.000 1.033 155 L CA -0.436 54.394 54.840 -0.016 0.000 0.807 155 L CB 1.430 43.500 42.059 0.019 0.000 1.209 155 L HN 0.845 nan 8.230 nan 0.000 0.423 156 A N 3.806 126.676 122.820 0.083 0.000 2.539 156 A HA 0.793 5.113 4.320 0.000 0.000 0.296 156 A C -1.956 175.790 177.584 0.270 0.000 1.073 156 A CA -0.421 51.726 52.037 0.183 0.000 0.700 156 A CB 1.875 20.985 19.000 0.184 0.000 1.296 156 A HN 0.651 nan 8.150 nan 0.000 0.405 157 Y N 0.385 120.788 120.300 0.171 0.000 2.641 157 Y HA 0.643 5.193 4.550 0.000 0.000 0.333 157 Y C -0.817 175.105 175.900 0.037 0.000 1.174 157 Y CA 0.068 58.210 58.100 0.071 0.000 1.057 157 Y CB 1.695 40.207 38.460 0.086 0.000 1.322 157 Y HN 1.284 nan 8.280 nan 0.000 0.457 158 S N 3.880 118.902 115.700 -1.130 0.000 2.584 158 S HA 0.458 4.928 4.470 0.000 0.000 0.280 158 S C -1.597 172.372 174.600 -1.051 0.000 1.162 158 S CA -1.026 56.674 58.200 -0.833 0.000 0.951 158 S CB 0.746 63.887 63.200 -0.099 0.000 1.108 158 S HN 0.855 nan 8.310 nan 0.000 0.464 159 R N 2.388 122.458 120.500 -0.717 0.000 2.802 159 R HA 0.384 4.724 4.340 0.000 0.000 0.264 159 R C 0.665 176.826 176.300 -0.232 0.000 0.996 159 R CA 0.232 56.132 56.100 -0.333 0.000 1.123 159 R CB -0.120 30.113 30.300 -0.111 0.000 0.996 159 R HN 0.660 nan 8.270 nan 0.000 0.444 160 A N 3.392 126.143 122.820 -0.114 0.000 2.511 160 A HA 0.188 4.508 4.320 0.000 0.000 0.242 160 A C -1.554 175.990 177.584 -0.067 0.000 1.069 160 A CA -1.137 50.851 52.037 -0.081 0.000 0.763 160 A CB -0.438 18.542 19.000 -0.034 0.000 1.001 160 A HN 0.640 nan 8.150 nan 0.000 0.498 161 P HA 0.087 nan 4.420 nan 0.000 0.270 161 P C 0.496 177.780 177.300 -0.028 0.000 1.223 161 P CA 0.036 63.112 63.100 -0.041 0.000 0.785 161 P CB 0.619 32.300 31.700 -0.033 0.000 0.923 162 T N -0.357 114.184 114.554 -0.021 0.000 2.901 162 T HA 0.020 4.370 4.350 0.000 0.000 0.252 162 T C 0.887 175.580 174.700 -0.012 0.000 1.035 162 T CA 1.014 63.105 62.100 -0.014 0.000 1.142 162 T CB -0.242 68.619 68.868 -0.012 0.000 0.869 162 T HN 0.454 nan 8.240 nan 0.000 0.442 163 N N 2.321 121.013 118.700 -0.012 0.000 3.012 163 N HA 0.280 5.020 4.740 0.000 0.000 0.270 163 N C -2.899 172.605 175.510 -0.011 0.000 1.469 163 N CA -1.077 51.967 53.050 -0.010 0.000 0.928 163 N CB 1.161 39.644 38.487 -0.008 0.000 1.219 163 N HN 0.228 nan 8.380 nan 0.000 0.492 164 P HA -0.077 nan 4.420 nan 0.000 0.261 164 P C -0.227 177.067 177.300 -0.010 0.000 1.165 164 P CA 0.731 63.823 63.100 -0.014 0.000 0.759 164 P CB 0.616 32.307 31.700 -0.015 0.000 0.772 165 S N 1.671 117.366 115.700 -0.008 0.000 2.536 165 S HA 0.319 4.789 4.470 0.000 0.000 0.298 165 S C 0.843 175.440 174.600 -0.005 0.000 1.083 165 S CA -0.855 57.342 58.200 -0.005 0.000 0.995 165 S CB 0.892 64.091 63.200 -0.002 0.000 1.058 165 S HN 0.369 nan 8.310 nan 0.000 0.488 166 K N 2.324 122.721 120.400 -0.004 0.000 2.459 166 K HA 0.249 4.569 4.320 0.000 0.000 0.193 166 K C -0.304 176.296 176.600 -0.000 0.000 1.030 166 K CA 0.543 56.828 56.287 -0.003 0.000 1.026 166 K CB -0.270 32.228 32.500 -0.003 0.000 0.809 166 K HN 0.393 nan 8.250 nan 0.000 0.504 167 I N 3.367 123.938 120.570 0.002 0.000 2.389 167 I HA 0.208 4.378 4.170 0.000 0.000 0.288 167 I C -2.291 173.832 176.117 0.010 0.000 0.999 167 I CA -2.923 58.380 61.300 0.005 0.000 1.129 167 I CB 1.533 39.535 38.000 0.003 0.000 1.288 167 I HN -0.024 nan 8.210 nan 0.000 0.444 168 P HA -0.017 nan 4.420 nan 0.000 0.266 168 P C 0.353 177.670 177.300 0.029 0.000 1.193 168 P CA 0.153 63.273 63.100 0.034 0.000 0.770 168 P CB 0.645 32.371 31.700 0.044 0.000 0.836 169 T N -1.409 113.170 114.554 0.043 0.000 2.990 169 T HA 0.522 4.872 4.350 0.000 0.000 0.250 169 T C 0.556 175.253 174.700 -0.005 0.000 1.041 169 T CA 0.189 62.299 62.100 0.015 0.000 1.010 169 T CB 0.227 69.102 68.868 0.012 0.000 1.003 169 T HN 0.704 nan 8.240 nan 0.000 0.499 170 A N 1.032 123.868 122.820 0.026 0.000 2.605 170 A HA 0.761 5.081 4.320 0.000 0.000 0.294 170 A C -0.863 176.756 177.584 0.058 0.000 1.062 170 A CA -0.550 51.454 52.037 -0.055 0.000 0.682 170 A CB 1.325 20.178 19.000 -0.245 0.000 1.278 170 A HN 0.845 nan 8.150 nan 0.000 0.410 171 S N 0.163 115.857 115.700 -0.010 0.000 2.541 171 S HA 0.755 5.225 4.470 0.000 0.000 0.271 171 S C -1.247 173.358 174.600 0.007 0.000 1.133 171 S CA -0.568 57.688 58.200 0.093 0.000 0.876 171 S CB 1.093 64.329 63.200 0.059 0.000 1.105 171 S HN 0.768 nan 8.310 nan 0.000 0.470 172 I N 2.732 123.351 120.570 0.081 0.000 2.392 172 I HA 0.462 4.632 4.170 0.000 0.000 0.295 172 I C -0.111 175.971 176.117 -0.059 0.000 0.985 172 I CA -0.103 61.193 61.300 -0.006 0.000 1.221 172 I CB 1.648 39.676 38.000 0.046 0.000 1.366 172 I HN 0.619 nan 8.210 nan 0.000 0.467 173 Q N 6.421 126.149 119.800 -0.120 0.000 2.348 173 Q HA 0.647 4.987 4.340 0.000 0.000 0.271 173 Q C -0.936 174.900 176.000 -0.273 0.000 1.067 173 Q CA -0.566 55.116 55.803 -0.201 0.000 0.839 173 Q CB 2.760 31.399 28.738 -0.164 0.000 1.354 173 Q HN 0.491 nan 8.270 nan 0.000 0.447 174 I N 1.500 121.761 120.570 -0.514 0.000 2.476 174 I HA 0.239 4.409 4.170 0.000 0.000 0.281 174 I C -0.340 175.401 176.117 -0.627 0.000 1.040 174 I CA -0.446 60.579 61.300 -0.459 0.000 1.094 174 I CB 1.635 39.333 38.000 -0.503 0.000 1.219 174 I HN 0.614 nan 8.210 nan 0.000 0.450 175 S N 4.075 119.493 115.700 -0.470 0.000 2.648 175 S HA 1.029 5.499 4.470 0.000 0.000 0.305 175 S C -0.233 174.019 174.600 -0.580 0.000 1.094 175 S CA -0.428 57.369 58.200 -0.672 0.000 0.983 175 S CB 2.829 65.806 63.200 -0.371 0.000 1.101 175 S HN 0.893 nan 8.310 nan 0.000 0.514 176 G N 0.581 109.003 108.800 -0.630 0.000 2.336 176 G HA2 0.498 4.458 3.960 0.000 0.000 0.286 176 G HA3 0.498 4.458 3.960 0.000 0.000 0.286 176 G C -2.074 173.019 174.900 0.322 0.000 1.269 176 G CA -1.050 44.031 45.100 -0.032 0.000 0.873 176 G HN 0.793 nan 8.290 nan 0.000 0.494 177 R N -0.678 120.047 120.500 0.376 0.000 2.628 177 R HA 0.684 5.024 4.340 0.000 0.000 0.288 177 R C -0.600 175.792 176.300 0.155 0.000 0.980 177 R CA -0.625 55.640 56.100 0.275 0.000 0.891 177 R CB 2.318 32.694 30.300 0.127 0.000 1.188 177 R HN 0.455 nan 8.270 nan 0.000 0.450 178 I N 1.280 121.876 120.570 0.044 0.000 2.863 178 I HA 0.480 4.650 4.170 0.000 0.000 0.311 178 I C -0.036 176.035 176.117 -0.076 0.000 1.026 178 I CA -1.066 60.187 61.300 -0.079 0.000 1.077 178 I CB 2.062 39.931 38.000 -0.218 0.000 1.262 178 I HN 0.395 nan 8.210 nan 0.000 0.461 179 R N 4.268 124.712 120.500 -0.093 0.000 2.415 179 R HA 0.395 4.735 4.340 0.000 0.000 0.292 179 R C -1.444 174.763 176.300 -0.155 0.000 1.295 179 R CA -0.628 55.411 56.100 -0.102 0.000 1.137 179 R CB 0.439 30.707 30.300 -0.053 0.000 1.135 179 R HN 0.389 nan 8.270 nan 0.000 0.560 180 L N 2.318 123.358 121.223 -0.305 0.000 2.418 180 L HA 0.534 4.874 4.340 0.000 0.000 0.265 180 L C 0.504 177.138 176.870 -0.392 0.000 1.143 180 L CA 0.051 54.581 54.840 -0.516 0.000 0.809 180 L CB 0.974 42.226 42.059 -1.345 0.000 1.124 180 L HN 0.836 nan 8.230 nan 0.000 0.456 181 S N -0.146 115.438 115.700 -0.193 0.000 2.615 181 S HA 0.458 4.928 4.470 0.000 0.000 0.268 181 S C -1.138 173.502 174.600 0.067 0.000 1.146 181 S CA -1.209 56.971 58.200 -0.034 0.000 0.818 181 S CB 1.508 64.677 63.200 -0.052 0.000 1.111 181 S HN 0.533 nan 8.310 nan 0.000 0.465 182 K N 0.852 121.260 120.400 0.013 0.000 4.868 182 K HA -0.105 4.215 4.320 0.000 0.000 0.314 182 K C -2.486 174.162 176.600 0.079 0.000 0.932 182 K CA 0.752 57.024 56.287 -0.025 0.000 0.998 182 K CB -1.488 30.883 32.500 -0.215 0.000 1.704 182 K HN 0.649 nan 8.250 nan 0.000 0.426 183 P HA -0.102 nan 4.420 nan 0.000 0.267 183 P C -0.342 176.940 177.300 -0.030 0.000 1.201 183 P CA 0.343 63.454 63.100 0.018 0.000 0.775 183 P CB 0.639 32.323 31.700 -0.027 0.000 0.854 184 M N 2.348 121.895 119.600 -0.090 0.000 2.243 184 M HA 0.307 4.787 4.480 0.000 0.000 0.324 184 M C -1.059 175.193 176.300 -0.080 0.000 1.031 184 M CA -1.169 54.095 55.300 -0.060 0.000 0.949 184 M CB 0.898 33.473 32.600 -0.041 0.000 1.615 184 M HN 0.002 nan 8.290 nan 0.000 0.430 185 L N 6.776 127.967 121.223 -0.054 0.000 2.513 185 L HA 0.300 4.640 4.340 0.000 0.000 0.272 185 L C -0.045 176.794 176.870 -0.052 0.000 1.187 185 L CA 0.733 55.542 54.840 -0.052 0.000 0.895 185 L CB -0.254 41.784 42.059 -0.035 0.000 1.147 185 L HN 0.694 nan 8.230 nan 0.000 0.483 186 I N -0.145 120.389 120.570 -0.059 0.000 3.466 186 I HA 0.923 5.093 4.170 0.000 0.000 0.311 186 I C -0.500 175.591 176.117 -0.043 0.000 1.155 186 I CA -1.381 59.888 61.300 -0.052 0.000 0.959 186 I CB 2.041 40.001 38.000 -0.066 0.000 1.332 186 I HN 0.432 nan 8.210 nan 0.000 0.483 187 A N 2.035 124.833 122.820 -0.036 0.000 2.260 187 A HA 0.574 4.894 4.320 0.000 0.000 0.312 187 A C -0.623 176.943 177.584 -0.030 0.000 1.321 187 A CA -0.432 51.587 52.037 -0.029 0.000 0.928 187 A CB -0.838 18.149 19.000 -0.023 0.000 1.158 187 A HN 0.788 nan 8.150 nan 0.000 0.542 188 N N 0.000 118.682 118.700 -0.029 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 188 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667