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 1zpt_1_B DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFEFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYGA NSGERDRTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLX XXXXXXEMYA SDLVTLLKEV ADFDISVAAY DATA SEQUENCE PEVHPEAKSA QADLLNLKRK VDAGANRAIT QFFFDVESYL RFRDRCVSAG DATA SEQUENCE IDVEIIPGIL PVSNFKQAKK FADMTNVRIP AWMAQMFDGL DDDAETRKLV DATA SEQUENCE GANIAMDMVK ILSREGVKDF HFYTLNRAEM SYAICHTLGV RP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.784 175.800 -0.026 0.000 0.967 3 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 3 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 4 F N 1.029 120.930 119.950 -0.082 0.000 2.027 4 F HA -0.115 4.413 4.527 0.001 0.000 0.297 4 F C 2.204 177.948 175.800 -0.093 0.000 1.129 4 F CA 3.238 61.159 58.000 -0.131 0.000 1.195 4 F CB -2.166 36.684 39.000 -0.251 0.000 0.960 4 F HN 0.715 nan 8.300 nan 0.000 0.485 5 H N -0.147 118.919 119.070 -0.006 0.000 2.353 5 H HA -0.096 4.460 4.556 0.001 0.000 0.298 5 H C 2.616 177.939 175.328 -0.009 0.000 1.103 5 H CA 1.529 57.572 56.048 -0.010 0.000 1.293 5 H CB -1.123 28.630 29.762 -0.015 0.000 1.372 5 H HN 0.543 nan 8.280 nan 0.000 0.501 6 A N 0.996 123.882 122.820 0.111 0.000 1.845 6 A HA -0.194 4.127 4.320 0.001 0.000 0.215 6 A C 2.770 180.376 177.584 0.037 0.000 1.195 6 A CA 2.389 54.461 52.037 0.059 0.000 0.616 6 A CB -0.825 18.198 19.000 0.039 0.000 0.832 6 A HN 0.553 nan 8.150 nan 0.000 0.443 7 S N -0.895 114.819 115.700 0.023 0.000 2.382 7 S HA -0.155 4.316 4.470 0.001 0.000 0.228 7 S C 2.243 176.854 174.600 0.019 0.000 1.027 7 S CA 1.913 60.122 58.200 0.014 0.000 0.991 7 S CB -1.103 62.099 63.200 0.003 0.000 0.823 7 S HN 0.932 nan 8.310 nan 0.000 0.469 8 Q N 2.006 121.822 119.800 0.026 0.000 2.096 8 Q HA -0.057 4.284 4.340 0.001 0.000 0.204 8 Q C 2.253 178.275 176.000 0.037 0.000 0.982 8 Q CA 1.762 57.585 55.803 0.034 0.000 0.850 8 Q CB -0.999 27.769 28.738 0.050 0.000 0.901 8 Q HN 0.768 nan 8.270 nan 0.000 0.422 9 R N 0.097 120.621 120.500 0.040 0.000 2.070 9 R HA -0.162 4.179 4.340 0.001 0.000 0.233 9 R C 1.728 178.042 176.300 0.022 0.000 1.137 9 R CA 1.891 58.009 56.100 0.029 0.000 0.945 9 R CB -0.484 29.831 30.300 0.025 0.000 0.845 9 R HN 0.566 nan 8.270 nan 0.000 0.430 10 D N 0.405 120.817 120.400 0.020 0.000 2.116 10 D HA -0.175 4.465 4.640 0.001 0.000 0.193 10 D C 1.744 178.054 176.300 0.016 0.000 0.998 10 D CA 1.698 55.708 54.000 0.016 0.000 0.836 10 D CB -0.356 40.452 40.800 0.014 0.000 0.951 10 D HN 0.411 nan 8.370 nan 0.000 0.449 11 A N 0.660 123.490 122.820 0.018 0.000 1.877 11 A HA -0.105 4.216 4.320 0.001 0.000 0.216 11 A C 2.406 180.003 177.584 0.021 0.000 1.186 11 A CA 0.813 52.861 52.037 0.018 0.000 0.620 11 A CB -0.808 18.203 19.000 0.018 0.000 0.822 11 A HN 0.205 nan 8.150 nan 0.000 0.443 12 L N -0.430 120.808 121.223 0.025 0.000 2.017 12 L HA -0.228 4.112 4.340 0.001 0.000 0.208 12 L C 2.361 179.245 176.870 0.024 0.000 1.073 12 L CA 1.579 56.436 54.840 0.029 0.000 0.745 12 L CB -0.542 41.538 42.059 0.034 0.000 0.894 12 L HN 0.399 nan 8.230 nan 0.000 0.432 13 N N -0.434 118.277 118.700 0.019 0.000 2.084 13 N HA -0.242 4.498 4.740 0.001 0.000 0.190 13 N C 1.739 177.255 175.510 0.010 0.000 1.030 13 N CA 1.073 54.131 53.050 0.013 0.000 0.849 13 N CB -0.294 38.200 38.487 0.012 0.000 1.012 13 N HN 0.225 nan 8.380 nan 0.000 0.423 14 Q N 0.705 120.512 119.800 0.011 0.000 2.084 14 Q HA 0.059 4.400 4.340 0.001 0.000 0.202 14 Q C 1.850 177.856 176.000 0.009 0.000 0.978 14 Q CA 1.492 57.300 55.803 0.008 0.000 0.844 14 Q CB -0.435 28.309 28.738 0.009 0.000 0.898 14 Q HN 0.214 nan 8.270 nan 0.000 0.426 15 S N 0.221 115.930 115.700 0.015 0.000 2.359 15 S HA -0.159 4.311 4.470 0.001 0.000 0.224 15 S C 1.668 176.278 174.600 0.017 0.000 1.035 15 S CA 1.248 59.459 58.200 0.019 0.000 1.018 15 S CB -0.567 62.650 63.200 0.027 0.000 0.876 15 S HN 0.451 nan 8.310 nan 0.000 0.448 16 L N 1.938 123.170 121.223 0.014 0.000 2.042 16 L HA -0.068 4.273 4.340 0.001 0.000 0.210 16 L C 2.356 179.219 176.870 -0.012 0.000 1.076 16 L CA 1.958 56.800 54.840 0.004 0.000 0.749 16 L CB -1.050 41.008 42.059 -0.001 0.000 0.893 16 L HN 0.259 nan 8.230 nan 0.000 0.432 17 A N -0.912 121.900 122.820 -0.013 0.000 1.940 17 A HA -0.233 4.088 4.320 0.001 0.000 0.219 17 A C 2.114 179.687 177.584 -0.019 0.000 1.176 17 A CA 1.893 53.916 52.037 -0.023 0.000 0.631 17 A CB -0.628 18.363 19.000 -0.015 0.000 0.814 17 A HN 0.643 nan 8.150 nan 0.000 0.446 18 E N -0.857 119.339 120.200 -0.006 0.000 2.482 18 E HA 0.027 4.378 4.350 0.001 0.000 0.196 18 E C 1.310 177.912 176.600 0.002 0.000 1.047 18 E CA 0.382 56.781 56.400 -0.001 0.000 0.869 18 E CB 0.113 29.817 29.700 0.005 0.000 0.836 18 E HN 0.365 nan 8.360 nan 0.000 0.520 19 V N 0.882 120.797 119.914 0.002 0.000 3.608 19 V HA -0.054 4.066 4.120 0.001 0.000 0.269 19 V C 0.767 176.861 176.094 0.001 0.000 1.245 19 V CA 0.234 62.541 62.300 0.012 0.000 1.138 19 V CB -0.095 31.746 31.823 0.029 0.000 0.841 19 V HN 0.192 nan 8.190 nan 0.000 0.451 20 Q N 0.386 120.175 119.800 -0.019 0.000 2.308 20 Q HA 0.207 4.548 4.340 0.001 0.000 0.313 20 Q C 1.174 177.165 176.000 -0.016 0.000 1.075 20 Q CA 1.260 57.042 55.803 -0.035 0.000 0.995 20 Q CB 0.026 28.733 28.738 -0.052 0.000 1.107 20 Q HN 0.666 nan 8.270 nan 0.000 0.380 21 G N 3.224 112.016 108.800 -0.013 0.000 2.176 21 G HA2 -0.278 3.683 3.960 0.001 0.000 0.232 21 G HA3 -0.278 3.683 3.960 0.001 0.000 0.232 21 G C 0.445 175.354 174.900 0.015 0.000 0.986 21 G CA 0.409 45.509 45.100 0.001 0.000 0.643 21 G HN 0.680 nan 8.290 nan 0.000 0.522 22 Q N -0.434 119.379 119.800 0.023 0.000 2.217 22 Q HA 0.372 4.712 4.340 0.001 0.000 0.217 22 Q C 0.475 176.509 176.000 0.057 0.000 0.844 22 Q CA -0.135 55.690 55.803 0.036 0.000 0.957 22 Q CB 1.056 29.816 28.738 0.036 0.000 1.127 22 Q HN 0.487 nan 8.270 nan 0.000 0.503 23 I N 1.763 122.372 120.570 0.065 0.000 2.353 23 I HA 0.231 4.402 4.170 0.001 0.000 0.293 23 I C -0.153 176.020 176.117 0.092 0.000 0.992 23 I CA -0.488 60.880 61.300 0.112 0.000 1.268 23 I CB 0.958 39.037 38.000 0.130 0.000 1.387 23 I HN 0.036 nan 8.210 nan 0.000 0.478 24 N N 5.489 124.251 118.700 0.104 0.000 2.430 24 N HA 0.568 5.309 4.740 0.001 0.000 0.292 24 N C -0.514 175.029 175.510 0.054 0.000 1.051 24 N CA -0.259 52.827 53.050 0.060 0.000 0.917 24 N CB 2.813 41.330 38.487 0.050 0.000 1.164 24 N HN 0.463 nan 8.380 nan 0.000 0.484 25 V N -1.137 118.747 119.914 -0.049 0.000 3.040 25 V HA 0.900 5.021 4.120 0.001 0.000 0.312 25 V C -0.234 175.570 176.094 -0.484 0.000 1.115 25 V CA -0.860 61.335 62.300 -0.174 0.000 0.998 25 V CB 1.738 33.457 31.823 -0.174 0.000 1.042 25 V HN 0.723 nan 8.190 nan 0.000 0.433 26 S N 1.607 116.895 115.700 -0.686 0.000 2.564 26 S HA 0.884 5.354 4.470 0.001 0.000 0.274 26 S C -1.271 172.764 174.600 -0.942 0.000 1.124 26 S CA -0.632 57.027 58.200 -0.901 0.000 0.869 26 S CB 1.685 64.119 63.200 -1.277 0.000 1.105 26 S HN 0.782 nan 8.310 nan 0.000 0.472 27 F N 0.524 120.305 119.950 -0.281 0.000 2.520 27 F HA 0.599 5.127 4.527 0.001 0.000 0.322 27 F C 0.301 175.753 175.800 -0.579 0.000 1.103 27 F CA -0.656 57.071 58.000 -0.456 0.000 0.926 27 F CB 1.938 40.682 39.000 -0.427 0.000 1.154 27 F HN 0.754 nan 8.300 nan 0.000 0.453 28 E N 2.866 122.740 120.200 -0.545 0.000 2.166 28 E HA 0.591 4.942 4.350 0.001 0.000 0.275 28 E C -1.695 174.591 176.600 -0.525 0.000 0.941 28 E CA -0.412 55.816 56.400 -0.286 0.000 0.784 28 E CB 1.093 30.816 29.700 0.039 0.000 1.115 28 E HN 0.464 nan 8.360 nan 0.000 0.399 29 F N 3.079 123.070 119.950 0.068 0.000 2.611 29 F HA 0.536 5.064 4.527 0.001 0.000 0.324 29 F C -0.448 175.353 175.800 0.002 0.000 1.061 29 F CA -1.076 56.895 58.000 -0.048 0.000 0.954 29 F CB 1.145 40.036 39.000 -0.183 0.000 1.301 29 F HN 0.382 nan 8.300 nan 0.000 0.482 30 F N -0.887 119.140 119.950 0.128 0.000 2.577 30 F HA 0.829 5.357 4.527 0.001 0.000 0.318 30 F C -3.219 172.589 175.800 0.012 0.000 1.065 30 F CA -3.733 54.286 58.000 0.031 0.000 0.929 30 F CB 0.690 39.692 39.000 0.004 0.000 1.237 30 F HN 0.058 nan 8.300 nan 0.000 0.468 31 P HA 0.132 nan 4.420 nan 0.000 0.266 31 P C -2.415 174.995 177.300 0.182 0.000 1.215 31 P CA -0.492 62.690 63.100 0.135 0.000 0.763 31 P CB 0.092 31.888 31.700 0.160 0.000 0.806 32 P HA 0.031 nan 4.420 nan 0.000 0.267 32 P C 0.239 177.613 177.300 0.123 0.000 1.200 32 P CA 0.159 63.286 63.100 0.045 0.000 0.772 32 P CB 1.007 32.672 31.700 -0.059 0.000 0.855 33 R N 0.225 120.813 120.500 0.145 0.000 2.437 33 R HA 0.182 4.523 4.340 0.001 0.000 0.257 33 R C 0.815 177.164 176.300 0.081 0.000 0.927 33 R CA 0.367 56.533 56.100 0.110 0.000 1.078 33 R CB -0.007 30.358 30.300 0.108 0.000 1.161 33 R HN 0.657 nan 8.270 nan 0.000 0.529 34 T N -5.431 109.169 114.554 0.076 0.000 2.816 34 T HA 0.486 4.837 4.350 0.001 0.000 0.299 34 T C 1.167 175.901 174.700 0.056 0.000 1.230 34 T CA -0.067 62.068 62.100 0.060 0.000 1.007 34 T CB 1.529 70.429 68.868 0.054 0.000 1.289 34 T HN -0.041 nan 8.240 nan 0.000 0.508 35 S N 0.702 116.432 115.700 0.050 0.000 2.370 35 S HA -0.145 4.326 4.470 0.001 0.000 0.226 35 S C 1.804 176.432 174.600 0.047 0.000 1.033 35 S CA 1.897 60.127 58.200 0.051 0.000 1.011 35 S CB -0.857 62.366 63.200 0.039 0.000 0.852 35 S HN 0.866 nan 8.310 nan 0.000 0.457 36 E N 0.402 120.625 120.200 0.038 0.000 2.038 36 E HA -0.213 4.138 4.350 0.001 0.000 0.195 36 E C 1.958 178.571 176.600 0.022 0.000 1.000 36 E CA 1.551 57.969 56.400 0.029 0.000 0.803 36 E CB -0.667 29.049 29.700 0.027 0.000 0.750 36 E HN 0.624 nan 8.360 nan 0.000 0.448 37 M N 1.621 121.236 119.600 0.024 0.000 2.229 37 M HA -0.098 4.383 4.480 0.001 0.000 0.264 37 M C 2.041 178.304 176.300 -0.061 0.000 1.063 37 M CA 1.674 56.969 55.300 -0.009 0.000 1.114 37 M CB -0.225 32.395 32.600 0.034 0.000 1.387 37 M HN 0.075 nan 8.290 nan 0.000 0.420 38 E N -0.345 119.855 120.200 -0.001 0.000 2.051 38 E HA -0.272 4.079 4.350 0.001 0.000 0.192 38 E C 2.036 178.696 176.600 0.099 0.000 0.991 38 E CA 1.849 58.272 56.400 0.038 0.000 0.799 38 E CB -0.307 29.483 29.700 0.149 0.000 0.748 38 E HN 0.625 nan 8.360 nan 0.000 0.449 39 Q N -0.139 119.722 119.800 0.102 0.000 2.050 39 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 39 Q C 2.112 178.136 176.000 0.040 0.000 0.980 39 Q CA 2.660 58.530 55.803 0.111 0.000 0.840 39 Q CB -0.825 27.950 28.738 0.061 0.000 0.898 39 Q HN 0.338 nan 8.270 nan 0.000 0.424 40 T N 1.274 115.814 114.554 -0.023 0.000 2.665 40 T HA -0.188 4.163 4.350 0.001 0.000 0.268 40 T C 1.627 176.242 174.700 -0.142 0.000 1.035 40 T CA 1.412 63.473 62.100 -0.065 0.000 1.151 40 T CB -0.543 68.287 68.868 -0.064 0.000 0.862 40 T HN 0.312 nan 8.240 nan 0.000 0.438 41 L N -0.143 120.922 121.223 -0.264 0.000 2.012 41 L HA -0.043 4.297 4.340 0.001 0.000 0.210 41 L C 2.060 178.591 176.870 -0.565 0.000 1.073 41 L CA 1.717 56.258 54.840 -0.498 0.000 0.748 41 L CB -0.886 40.728 42.059 -0.741 0.000 0.891 41 L HN 0.418 nan 8.230 nan 0.000 0.431 42 W N -0.243 120.951 121.300 -0.177 0.000 2.402 42 W HA -0.130 4.530 4.660 0.001 0.000 0.286 42 W C 2.421 178.853 176.519 -0.145 0.000 1.221 42 W CA 0.688 57.932 57.345 -0.168 0.000 1.257 42 W CB -0.518 28.870 29.460 -0.120 0.000 1.120 42 W HN 0.233 nan 8.180 nan 0.000 0.551 43 N N 0.068 118.794 118.700 0.043 0.000 2.084 43 N HA -0.145 4.595 4.740 0.001 0.000 0.190 43 N C 1.708 177.179 175.510 -0.065 0.000 1.030 43 N CA 1.861 54.907 53.050 -0.007 0.000 0.849 43 N CB -0.992 37.479 38.487 -0.026 0.000 1.012 43 N HN -0.016 nan 8.380 nan 0.000 0.423 44 S N 1.125 116.758 115.700 -0.113 0.000 2.368 44 S HA -0.004 4.466 4.470 0.001 0.000 0.225 44 S C 1.974 176.488 174.600 -0.144 0.000 1.030 44 S CA 0.499 58.629 58.200 -0.117 0.000 0.999 44 S CB -0.080 63.076 63.200 -0.074 0.000 0.844 44 S HN 0.214 nan 8.310 nan 0.000 0.459 45 I N 2.389 122.802 120.570 -0.261 0.000 2.163 45 I HA -0.179 3.992 4.170 0.001 0.000 0.243 45 I C 2.015 178.089 176.117 -0.071 0.000 1.085 45 I CA 1.497 62.632 61.300 -0.275 0.000 1.347 45 I CB -1.396 36.418 38.000 -0.310 0.000 1.044 45 I HN 0.226 nan 8.210 nan 0.000 0.408 46 D N 0.261 120.652 120.400 -0.016 0.000 2.104 46 D HA -0.204 4.437 4.640 0.001 0.000 0.194 46 D C 2.327 178.623 176.300 -0.007 0.000 0.994 46 D CA 1.153 55.159 54.000 0.010 0.000 0.830 46 D CB -0.251 40.559 40.800 0.017 0.000 0.959 46 D HN 0.278 nan 8.370 nan 0.000 0.452 47 R N 0.139 120.612 120.500 -0.045 0.000 2.073 47 R HA 0.014 4.355 4.340 0.001 0.000 0.229 47 R C 2.405 178.727 176.300 0.036 0.000 1.120 47 R CA 0.555 56.624 56.100 -0.051 0.000 0.967 47 R CB -0.114 30.084 30.300 -0.170 0.000 0.862 47 R HN 0.176 nan 8.270 nan 0.000 0.436 48 L N 0.491 121.682 121.223 -0.054 0.000 2.313 48 L HA -0.060 4.281 4.340 0.001 0.000 0.214 48 L C 2.418 179.294 176.870 0.011 0.000 1.119 48 L CA 0.944 55.684 54.840 -0.167 0.000 0.809 48 L CB -0.260 41.396 42.059 -0.672 0.000 0.933 48 L HN 0.279 nan 8.230 nan 0.000 0.449 49 S N -0.528 115.205 115.700 0.055 0.000 2.399 49 S HA -0.180 4.291 4.470 0.001 0.000 0.231 49 S C 2.124 176.794 174.600 0.116 0.000 1.022 49 S CA 1.119 59.387 58.200 0.113 0.000 0.983 49 S CB -0.609 62.643 63.200 0.087 0.000 0.803 49 S HN 0.534 nan 8.310 nan 0.000 0.480 50 S N 1.870 117.634 115.700 0.106 0.000 2.507 50 S HA 0.130 4.601 4.470 0.001 0.000 0.235 50 S C 1.575 176.241 174.600 0.110 0.000 0.988 50 S CA 0.584 58.849 58.200 0.109 0.000 0.944 50 S CB -0.820 62.455 63.200 0.125 0.000 0.762 50 S HN 0.586 nan 8.310 nan 0.000 0.526 51 L N 0.232 121.530 121.223 0.124 0.000 2.591 51 L HA 0.253 4.594 4.340 0.001 0.000 0.228 51 L C 1.472 178.414 176.870 0.121 0.000 1.133 51 L CA 0.391 55.291 54.840 0.101 0.000 0.880 51 L CB -1.241 40.889 42.059 0.118 0.000 1.033 51 L HN 0.521 nan 8.230 nan 0.000 0.450 52 K N 0.196 120.677 120.400 0.136 0.000 3.393 52 K HA -0.158 4.162 4.320 0.001 0.000 0.272 52 K C -2.208 174.465 176.600 0.121 0.000 1.004 52 K CA 0.752 57.111 56.287 0.119 0.000 0.764 52 K CB -3.119 29.430 32.500 0.082 0.000 1.373 52 K HN 0.379 nan 8.250 nan 0.000 0.458 53 P HA 0.203 nan 4.420 nan 0.000 0.272 53 P C 0.641 177.975 177.300 0.057 0.000 1.223 53 P CA -0.213 62.925 63.100 0.063 0.000 0.784 53 P CB 1.376 33.146 31.700 0.116 0.000 0.923 54 K N 1.899 122.297 120.400 -0.003 0.000 2.103 54 K HA -0.073 4.248 4.320 0.001 0.000 0.207 54 K C 0.612 177.394 176.600 0.303 0.000 1.048 54 K CA 1.571 57.939 56.287 0.135 0.000 0.930 54 K CB -0.397 32.200 32.500 0.163 0.000 0.716 54 K HN 0.660 nan 8.250 nan 0.000 0.444 55 F N -3.959 116.068 119.950 0.129 0.000 2.900 55 F HA 0.435 4.962 4.527 0.001 0.000 0.321 55 F C -1.391 174.527 175.800 0.196 0.000 1.160 55 F CA -1.507 56.595 58.000 0.170 0.000 0.890 55 F CB 0.860 39.987 39.000 0.212 0.000 1.334 55 F HN -0.233 nan 8.300 nan 0.000 0.459 56 V N -0.292 119.878 119.914 0.426 0.000 3.040 56 V HA 0.969 5.090 4.120 0.001 0.000 0.312 56 V C -0.712 175.681 176.094 0.498 0.000 1.115 56 V CA -0.297 62.245 62.300 0.403 0.000 0.998 56 V CB 1.081 33.230 31.823 0.545 0.000 1.042 56 V HN 1.600 nan 8.190 nan 0.000 0.433 57 S N 1.179 117.160 115.700 0.468 0.000 2.599 57 S HA 0.924 5.394 4.470 0.001 0.000 0.287 57 S C -1.018 173.767 174.600 0.308 0.000 1.105 57 S CA -0.762 57.694 58.200 0.426 0.000 0.899 57 S CB 1.874 65.456 63.200 0.636 0.000 1.100 57 S HN 1.373 nan 8.310 nan 0.000 0.482 58 V N 2.314 122.322 119.914 0.155 0.000 2.531 58 V HA 0.565 4.685 4.120 0.001 0.000 0.301 58 V C 0.633 176.587 176.094 -0.234 0.000 1.034 58 V CA -0.504 61.819 62.300 0.037 0.000 0.865 58 V CB 1.539 33.423 31.823 0.101 0.000 0.995 58 V HN 1.186 nan 8.190 nan 0.000 0.424 59 T N 1.581 115.944 114.554 -0.319 0.000 2.813 59 T HA 0.469 4.819 4.350 0.001 0.000 0.297 59 T C -0.728 174.012 174.700 0.067 0.000 1.036 59 T CA -0.149 61.751 62.100 -0.334 0.000 1.044 59 T CB 0.949 69.731 68.868 -0.142 0.000 0.993 59 T HN 0.761 nan 8.240 nan 0.000 0.535 60 Y N -0.008 120.310 120.300 0.030 0.000 2.315 60 Y HA 0.511 5.062 4.550 0.001 0.000 0.324 60 Y C 0.065 176.003 175.900 0.065 0.000 1.062 60 Y CA -0.956 57.188 58.100 0.074 0.000 1.159 60 Y CB 0.910 39.438 38.460 0.113 0.000 1.145 60 Y HN 1.102 nan 8.280 nan 0.000 0.442 61 G N 4.435 112.861 108.800 -0.623 0.000 2.335 61 G HA2 0.405 4.366 3.960 0.001 0.000 0.268 61 G HA3 0.405 4.366 3.960 0.001 0.000 0.268 61 G C 0.042 174.491 174.900 -0.751 0.000 1.228 61 G CA 0.053 44.841 45.100 -0.520 0.000 0.968 61 G HN 1.017 nan 8.290 nan 0.000 0.459 62 A N 3.789 126.403 122.820 -0.343 0.000 2.531 62 A HA 0.320 4.640 4.320 0.001 0.000 0.236 62 A C 1.329 178.843 177.584 -0.116 0.000 1.062 62 A CA 0.277 52.237 52.037 -0.129 0.000 0.760 62 A CB 0.029 19.032 19.000 0.006 0.000 0.995 62 A HN 1.111 nan 8.150 nan 0.000 0.501 63 N N 0.133 118.828 118.700 -0.008 0.000 2.778 63 N HA -0.243 4.498 4.740 0.001 0.000 0.249 63 N C 1.110 176.603 175.510 -0.028 0.000 1.069 63 N CA 1.551 54.602 53.050 0.003 0.000 0.831 63 N CB -1.682 36.797 38.487 -0.012 0.000 1.142 63 N HN 1.099 nan 8.380 nan 0.000 0.573 64 S N -1.013 114.628 115.700 -0.099 0.000 2.439 64 S HA 0.259 4.729 4.470 0.001 0.000 0.224 64 S C 1.688 176.300 174.600 0.020 0.000 1.029 64 S CA 1.510 59.655 58.200 -0.091 0.000 0.946 64 S CB 0.232 63.297 63.200 -0.224 0.000 0.797 64 S HN 1.085 nan 8.310 nan 0.000 0.504 65 G N 1.217 110.092 108.800 0.126 0.000 2.168 65 G HA2 -0.273 3.688 3.960 0.001 0.000 0.263 65 G HA3 -0.273 3.688 3.960 0.001 0.000 0.263 65 G C 0.182 175.190 174.900 0.179 0.000 0.977 65 G CA 0.482 45.678 45.100 0.160 0.000 0.659 65 G HN 0.626 nan 8.290 nan 0.000 0.533 66 E N -0.445 119.887 120.200 0.220 0.000 2.411 66 E HA 0.266 4.616 4.350 0.001 0.000 0.204 66 E C 1.885 178.696 176.600 0.352 0.000 1.059 66 E CA -0.296 56.230 56.400 0.208 0.000 1.112 66 E CB 0.221 29.992 29.700 0.118 0.000 1.168 66 E HN 0.415 nan 8.360 nan 0.000 0.445 67 R N 1.231 121.983 120.500 0.420 0.000 2.117 67 R HA -0.234 4.106 4.340 0.001 0.000 0.243 67 R C 1.876 178.254 176.300 0.131 0.000 1.143 67 R CA 2.518 58.728 56.100 0.185 0.000 0.968 67 R CB -0.658 29.587 30.300 -0.092 0.000 0.863 67 R HN 0.349 nan 8.270 nan 0.000 0.444 68 D N -1.045 119.423 120.400 0.114 0.000 2.182 68 D HA -0.182 4.458 4.640 0.001 0.000 0.201 68 D C 2.163 178.538 176.300 0.124 0.000 0.986 68 D CA 2.106 56.162 54.000 0.094 0.000 0.847 68 D CB -0.736 40.108 40.800 0.074 0.000 0.942 68 D HN 0.611 nan 8.370 nan 0.000 0.467 69 R N -0.057 120.533 120.500 0.149 0.000 2.073 69 R HA -0.055 4.285 4.340 0.001 0.000 0.234 69 R C 2.707 179.106 176.300 0.165 0.000 1.134 69 R CA 2.199 58.389 56.100 0.149 0.000 0.952 69 R CB -1.785 28.604 30.300 0.148 0.000 0.850 69 R HN 0.503 nan 8.270 nan 0.000 0.433 70 T N -0.878 113.799 114.554 0.205 0.000 2.652 70 T HA -0.137 4.214 4.350 0.001 0.000 0.267 70 T C 2.234 177.048 174.700 0.191 0.000 1.039 70 T CA 2.242 64.466 62.100 0.206 0.000 1.153 70 T CB -0.766 68.264 68.868 0.270 0.000 0.863 70 T HN 0.910 nan 8.240 nan 0.000 0.428 71 H N 0.154 119.348 119.070 0.206 0.000 2.387 71 H HA 0.025 4.581 4.556 0.001 0.000 0.299 71 H C 2.716 178.153 175.328 0.182 0.000 1.090 71 H CA 2.212 58.401 56.048 0.236 0.000 1.332 71 H CB -0.994 28.886 29.762 0.196 0.000 1.386 71 H HN 0.429 nan 8.280 nan 0.000 0.516 72 S N -0.421 115.371 115.700 0.154 0.000 2.356 72 S HA -0.084 4.387 4.470 0.001 0.000 0.223 72 S C 2.223 176.932 174.600 0.181 0.000 1.032 72 S CA 1.308 59.595 58.200 0.145 0.000 1.005 72 S CB -0.426 62.853 63.200 0.131 0.000 0.867 72 S HN 0.533 nan 8.310 nan 0.000 0.449 73 I N 2.182 122.863 120.570 0.185 0.000 2.226 73 I HA -0.110 4.061 4.170 0.001 0.000 0.245 73 I C 2.294 178.528 176.117 0.195 0.000 1.100 73 I CA 0.968 62.390 61.300 0.203 0.000 1.374 73 I CB -1.289 36.752 38.000 0.069 0.000 1.057 73 I HN 0.347 nan 8.210 nan 0.000 0.413 74 I N 1.001 121.664 120.570 0.156 0.000 2.163 74 I HA -0.329 3.842 4.170 0.001 0.000 0.243 74 I C 2.561 178.769 176.117 0.152 0.000 1.085 74 I CA 1.468 62.853 61.300 0.141 0.000 1.347 74 I CB -1.011 37.064 38.000 0.125 0.000 1.044 74 I HN 0.330 nan 8.210 nan 0.000 0.408 75 K N 0.947 121.439 120.400 0.154 0.000 2.032 75 K HA -0.169 4.151 4.320 0.001 0.000 0.209 75 K C 2.166 178.838 176.600 0.120 0.000 1.048 75 K CA 1.818 58.180 56.287 0.125 0.000 0.927 75 K CB -0.477 32.088 32.500 0.108 0.000 0.712 75 K HN 0.333 nan 8.250 nan 0.000 0.441 76 G N 1.420 110.317 108.800 0.163 0.000 2.442 76 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 76 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 76 G C 1.518 176.536 174.900 0.197 0.000 1.141 76 G CA 1.116 46.293 45.100 0.128 0.000 0.763 76 G HN 0.309 nan 8.290 nan 0.000 0.554 77 I N 1.302 122.064 120.570 0.321 0.000 2.179 77 I HA -0.098 4.073 4.170 0.001 0.000 0.242 77 I C 3.419 179.627 176.117 0.153 0.000 1.088 77 I CA 1.704 63.161 61.300 0.262 0.000 1.357 77 I CB -0.356 37.740 38.000 0.159 0.000 1.051 77 I HN 0.312 nan 8.210 nan 0.000 0.409 78 K N 0.362 120.837 120.400 0.124 0.000 2.026 78 K HA -0.225 4.096 4.320 0.001 0.000 0.208 78 K C 1.693 178.331 176.600 0.063 0.000 1.048 78 K CA 2.104 58.444 56.287 0.090 0.000 0.929 78 K CB -1.120 31.427 32.500 0.079 0.000 0.713 78 K HN 0.332 nan 8.250 nan 0.000 0.439 79 D N -0.503 119.926 120.400 0.049 0.000 2.178 79 D HA -0.118 4.522 4.640 0.001 0.000 0.201 79 D C 2.019 178.319 176.300 0.000 0.000 0.980 79 D CA 1.183 55.192 54.000 0.014 0.000 0.842 79 D CB -0.025 40.770 40.800 -0.009 0.000 0.948 79 D HN 0.543 nan 8.370 nan 0.000 0.472 80 R N 0.138 120.643 120.500 0.008 0.000 2.140 80 R HA -0.038 4.302 4.340 0.001 0.000 0.213 80 R C 1.836 178.155 176.300 0.031 0.000 1.059 80 R CA 1.468 57.565 56.100 -0.005 0.000 1.000 80 R CB 0.209 30.491 30.300 -0.031 0.000 0.910 80 R HN 0.242 nan 8.270 nan 0.000 0.455 81 T N -4.776 109.816 114.554 0.063 0.000 2.978 81 T HA 0.233 4.584 4.350 0.001 0.000 0.248 81 T C 1.282 176.022 174.700 0.068 0.000 1.018 81 T CA 0.542 62.685 62.100 0.070 0.000 1.026 81 T CB 0.828 69.753 68.868 0.096 0.000 1.032 81 T HN 0.318 nan 8.240 nan 0.000 0.485 82 G N 1.629 110.468 108.800 0.066 0.000 2.148 82 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 82 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 82 G C -0.058 174.890 174.900 0.079 0.000 0.981 82 G CA 0.356 45.492 45.100 0.061 0.000 0.670 82 G HN 0.649 nan 8.290 nan 0.000 0.528 83 L N 0.289 121.574 121.223 0.104 0.000 2.421 83 L HA 0.458 4.799 4.340 0.001 0.000 0.263 83 L C 1.021 177.979 176.870 0.146 0.000 1.122 83 L CA -0.712 54.208 54.840 0.134 0.000 0.804 83 L CB 1.034 43.192 42.059 0.165 0.000 1.150 83 L HN 0.342 nan 8.230 nan 0.000 0.457 84 E N 1.627 121.934 120.200 0.178 0.000 2.324 84 E HA 0.360 4.711 4.350 0.001 0.000 0.271 84 E C -0.972 175.765 176.600 0.229 0.000 1.028 84 E CA -0.498 56.015 56.400 0.187 0.000 0.890 84 E CB 0.998 30.834 29.700 0.227 0.000 1.004 84 E HN 0.600 nan 8.360 nan 0.000 0.431 85 A N 3.796 126.714 122.820 0.163 0.000 2.318 85 A HA 0.663 4.984 4.320 0.001 0.000 0.317 85 A C -0.757 176.865 177.584 0.064 0.000 1.159 85 A CA -0.368 51.766 52.037 0.162 0.000 0.799 85 A CB 1.523 20.607 19.000 0.141 0.000 1.194 85 A HN 0.661 nan 8.150 nan 0.000 0.479 86 A N 4.952 127.788 122.820 0.026 0.000 2.258 86 A HA 0.790 5.111 4.320 0.001 0.000 0.316 86 A C -2.705 174.858 177.584 -0.036 0.000 1.279 86 A CA -1.728 50.201 52.037 -0.180 0.000 0.876 86 A CB 0.498 19.069 19.000 -0.715 0.000 1.170 86 A HN 0.582 nan 8.150 nan 0.000 0.520 87 P HA 0.189 nan 4.420 nan 0.000 0.278 87 P C -0.778 176.584 177.300 0.104 0.000 1.238 87 P CA -0.019 63.062 63.100 -0.030 0.000 0.794 87 P CB 0.629 32.159 31.700 -0.284 0.000 0.955 88 H N 1.230 120.319 119.070 0.032 0.000 2.548 88 H HA 0.387 4.944 4.556 0.001 0.000 0.331 88 H C -0.394 174.988 175.328 0.090 0.000 1.093 88 H CA -0.691 55.400 56.048 0.071 0.000 1.367 88 H CB 1.304 31.155 29.762 0.149 0.000 1.455 88 H HN 0.264 nan 8.280 nan 0.000 0.519 89 L N 3.162 124.477 121.223 0.153 0.000 2.381 89 L HA 0.256 4.597 4.340 0.001 0.000 0.274 89 L C -0.181 176.760 176.870 0.118 0.000 0.988 89 L CA -0.413 54.485 54.840 0.098 0.000 0.824 89 L CB 1.823 43.907 42.059 0.042 0.000 1.263 89 L HN 0.696 nan 8.230 nan 0.000 0.410 90 T N 0.170 114.823 114.554 0.165 0.000 2.925 90 T HA 0.416 4.766 4.350 0.001 0.000 0.285 90 T C 0.875 175.631 174.700 0.093 0.000 1.021 90 T CA -0.168 62.031 62.100 0.164 0.000 1.042 90 T CB 1.247 70.276 68.868 0.268 0.000 1.037 90 T HN 0.858 nan 8.240 nan 0.000 0.481 91 C N 1.128 120.462 119.300 0.057 0.000 3.183 91 C HA 0.447 4.907 4.460 0.001 0.000 0.285 91 C C 1.993 176.987 174.990 0.005 0.000 1.313 91 C CA -0.460 58.572 59.018 0.022 0.000 1.711 91 C CB -1.847 25.896 27.740 0.005 0.000 2.135 91 C HN 0.844 nan 8.230 nan 0.000 0.651 92 I N 3.790 124.367 120.570 0.013 0.000 2.546 92 I HA -0.017 4.154 4.170 0.001 0.000 0.255 92 I C 1.399 177.520 176.117 0.007 0.000 1.163 92 I CA 1.685 62.975 61.300 -0.016 0.000 1.457 92 I CB -0.198 37.791 38.000 -0.018 0.000 1.092 92 I HN 0.501 nan 8.210 nan 0.000 0.434 93 D N -0.010 120.420 120.400 0.050 0.000 2.643 93 D HA 0.463 5.103 4.640 0.001 0.000 0.244 93 D C 0.046 176.377 176.300 0.052 0.000 1.257 93 D CA 0.020 54.056 54.000 0.060 0.000 0.831 93 D CB 0.002 40.867 40.800 0.109 0.000 1.043 93 D HN 0.202 nan 8.370 nan 0.000 0.488 94 A N 0.031 122.866 122.820 0.025 0.000 2.604 94 A HA 0.634 4.955 4.320 0.001 0.000 0.295 94 A C -0.146 177.437 177.584 -0.002 0.000 1.067 94 A CA -0.643 51.400 52.037 0.010 0.000 0.683 94 A CB 1.147 20.146 19.000 -0.000 0.000 1.281 94 A HN 0.155 nan 8.150 nan 0.000 0.407 95 T N -0.616 113.935 114.554 -0.005 0.000 2.899 95 T HA 0.563 4.913 4.350 0.001 0.000 0.284 95 T C -1.986 172.709 174.700 -0.008 0.000 1.004 95 T CA -1.497 60.599 62.100 -0.007 0.000 1.043 95 T CB 1.036 69.900 68.868 -0.006 0.000 1.013 95 T HN 0.206 nan 8.240 nan 0.000 0.518 96 P HA -0.104 nan 4.420 nan 0.000 0.216 96 P C 0.991 178.288 177.300 -0.005 0.000 1.153 96 P CA 1.074 64.171 63.100 -0.004 0.000 0.858 96 P CB 0.019 31.718 31.700 -0.002 0.000 0.789 97 D N -0.600 119.797 120.400 -0.005 0.000 2.097 97 D HA -0.151 4.490 4.640 0.001 0.000 0.195 97 D C 1.901 178.195 176.300 -0.010 0.000 0.989 97 D CA 1.136 55.133 54.000 -0.005 0.000 0.827 97 D CB -0.577 40.220 40.800 -0.005 0.000 0.966 97 D HN 0.330 nan 8.370 nan 0.000 0.456 98 E N 0.278 120.470 120.200 -0.014 0.000 2.077 98 E HA -0.124 4.226 4.350 0.001 0.000 0.193 98 E C 2.391 178.971 176.600 -0.032 0.000 0.989 98 E CA 0.506 56.892 56.400 -0.023 0.000 0.800 98 E CB -0.122 29.565 29.700 -0.022 0.000 0.746 98 E HN 0.282 nan 8.360 nan 0.000 0.452 99 L N 0.523 121.732 121.223 -0.024 0.000 2.056 99 L HA -0.155 4.185 4.340 0.001 0.000 0.207 99 L C 2.581 179.444 176.870 -0.012 0.000 1.078 99 L CA 1.121 55.946 54.840 -0.024 0.000 0.749 99 L CB -0.364 41.685 42.059 -0.016 0.000 0.901 99 L HN 0.051 nan 8.230 nan 0.000 0.433 100 R N -0.665 119.834 120.500 -0.001 0.000 2.092 100 R HA -0.107 4.233 4.340 0.001 0.000 0.231 100 R C 2.301 178.613 176.300 0.020 0.000 1.119 100 R CA 1.758 57.869 56.100 0.018 0.000 0.970 100 R CB -0.656 29.652 30.300 0.014 0.000 0.864 100 R HN 0.323 nan 8.270 nan 0.000 0.440 101 T N 1.560 116.112 114.554 -0.004 0.000 2.708 101 T HA -0.084 4.266 4.350 0.001 0.000 0.266 101 T C 1.942 176.617 174.700 -0.043 0.000 1.037 101 T CA 1.182 63.274 62.100 -0.014 0.000 1.146 101 T CB -0.155 68.697 68.868 -0.026 0.000 0.865 101 T HN 0.135 nan 8.240 nan 0.000 0.435 102 I N 1.333 121.851 120.570 -0.087 0.000 2.208 102 I HA -0.224 3.947 4.170 0.001 0.000 0.245 102 I C 2.890 178.896 176.117 -0.185 0.000 1.097 102 I CA 1.225 62.398 61.300 -0.212 0.000 1.363 102 I CB -0.468 37.411 38.000 -0.202 0.000 1.051 102 I HN 0.206 nan 8.210 nan 0.000 0.413 103 A N 0.930 123.765 122.820 0.024 0.000 1.898 103 A HA -0.213 4.107 4.320 0.001 0.000 0.216 103 A C 2.697 180.523 177.584 0.404 0.000 1.181 103 A CA 2.243 54.413 52.037 0.222 0.000 0.620 103 A CB -0.966 18.108 19.000 0.124 0.000 0.819 103 A HN 0.399 nan 8.150 nan 0.000 0.442 104 R N 0.125 120.766 120.500 0.235 0.000 2.081 104 R HA -0.168 4.173 4.340 0.001 0.000 0.235 104 R C 1.794 178.237 176.300 0.239 0.000 1.131 104 R CA 2.001 58.238 56.100 0.229 0.000 0.960 104 R CB -1.593 28.772 30.300 0.107 0.000 0.856 104 R HN 0.639 nan 8.270 nan 0.000 0.436 105 D N -0.622 119.848 120.400 0.115 0.000 2.117 105 D HA -0.120 4.520 4.640 0.001 0.000 0.197 105 D C 1.804 178.205 176.300 0.170 0.000 0.987 105 D CA 1.348 55.387 54.000 0.066 0.000 0.829 105 D CB -0.347 40.404 40.800 -0.081 0.000 0.961 105 D HN 0.517 nan 8.370 nan 0.000 0.460 106 Y N 0.286 120.717 120.300 0.218 0.000 2.097 106 Y HA -0.203 4.348 4.550 0.001 0.000 0.282 106 Y C 2.420 178.498 175.900 0.297 0.000 1.152 106 Y CA 0.548 58.792 58.100 0.240 0.000 1.136 106 Y CB -0.911 37.711 38.460 0.269 0.000 0.975 106 Y HN 0.196 nan 8.280 nan 0.000 0.498 107 W N 1.528 123.075 121.300 0.413 0.000 2.338 107 W HA -0.248 4.413 4.660 0.001 0.000 0.304 107 W C 1.402 177.978 176.519 0.095 0.000 1.212 107 W CA 2.018 59.467 57.345 0.173 0.000 1.264 107 W CB -0.500 28.955 29.460 -0.008 0.000 1.142 107 W HN 0.157 nan 8.180 nan 0.000 0.512 108 N N 0.643 119.544 118.700 0.335 0.000 2.381 108 N HA -0.158 4.583 4.740 0.001 0.000 0.182 108 N C 1.369 176.932 175.510 0.089 0.000 1.025 108 N CA 1.654 54.820 53.050 0.193 0.000 0.888 108 N CB -1.158 37.437 38.487 0.180 0.000 0.965 108 N HN 0.472 nan 8.380 nan 0.000 0.438 109 N N 0.099 118.866 118.700 0.112 0.000 2.314 109 N HA 0.283 5.024 4.740 0.001 0.000 0.200 109 N C 1.273 176.806 175.510 0.038 0.000 1.135 109 N CA 0.586 53.688 53.050 0.087 0.000 0.835 109 N CB -0.197 38.374 38.487 0.141 0.000 0.989 109 N HN 0.256 nan 8.380 nan 0.000 0.478 110 G N -0.203 108.567 108.800 -0.051 0.000 2.159 110 G HA2 -0.155 3.806 3.960 0.001 0.000 0.256 110 G HA3 -0.155 3.806 3.960 0.001 0.000 0.256 110 G C -0.106 174.729 174.900 -0.108 0.000 0.977 110 G CA 0.258 45.277 45.100 -0.134 0.000 0.652 110 G HN 0.512 nan 8.290 nan 0.000 0.531 111 I N 1.448 122.016 120.570 -0.002 0.000 2.281 111 I HA 0.344 4.515 4.170 0.001 0.000 0.293 111 I C 1.123 177.301 176.117 0.102 0.000 1.085 111 I CA -0.333 61.002 61.300 0.057 0.000 1.257 111 I CB 0.683 38.745 38.000 0.104 0.000 1.430 111 I HN 0.072 nan 8.210 nan 0.000 0.489 112 R N 3.873 124.377 120.500 0.006 0.000 2.432 112 R HA 0.185 4.525 4.340 0.001 0.000 0.260 112 R C 0.146 176.638 176.300 0.320 0.000 0.935 112 R CA -0.065 56.051 56.100 0.026 0.000 1.080 112 R CB 0.233 30.332 30.300 -0.336 0.000 1.155 112 R HN 0.629 nan 8.270 nan 0.000 0.531 113 H N -0.010 119.141 119.070 0.136 0.000 2.689 113 H HA 0.502 5.059 4.556 0.001 0.000 0.346 113 H C -1.111 174.192 175.328 -0.043 0.000 1.037 113 H CA -0.578 55.489 56.048 0.033 0.000 1.234 113 H CB 1.238 30.931 29.762 -0.114 0.000 1.572 113 H HN -0.092 nan 8.280 nan 0.000 0.524 114 I N 5.381 126.075 120.570 0.207 0.000 2.545 114 I HA 0.175 4.345 4.170 0.001 0.000 0.292 114 I C -0.528 175.553 176.117 -0.061 0.000 1.040 114 I CA -1.185 60.064 61.300 -0.085 0.000 1.068 114 I CB 2.407 40.265 38.000 -0.237 0.000 1.251 114 I HN 0.343 nan 8.210 nan 0.000 0.424 115 V N 5.359 125.171 119.914 -0.170 0.000 2.339 115 V HA 0.354 4.475 4.120 0.001 0.000 0.261 115 V C 0.618 176.629 176.094 -0.140 0.000 1.058 115 V CA -0.480 61.691 62.300 -0.215 0.000 0.897 115 V CB 0.858 32.364 31.823 -0.527 0.000 1.052 115 V HN 0.794 nan 8.190 nan 0.000 0.480 116 A N 7.475 130.244 122.820 -0.084 0.000 2.302 116 A HA 0.773 5.094 4.320 0.001 0.000 0.295 116 A C -0.462 177.115 177.584 -0.011 0.000 1.235 116 A CA -0.117 51.895 52.037 -0.042 0.000 0.876 116 A CB -0.025 18.953 19.000 -0.037 0.000 1.133 116 A HN 0.782 nan 8.150 nan 0.000 0.533 117 L N 1.577 122.815 121.223 0.024 0.000 2.309 117 L HA 0.573 4.914 4.340 0.001 0.000 0.261 117 L C 1.475 178.389 176.870 0.073 0.000 1.021 117 L CA -0.797 54.080 54.840 0.062 0.000 0.823 117 L CB 1.723 43.835 42.059 0.088 0.000 1.366 117 L HN 0.857 nan 8.230 nan 0.000 0.423 118 R N 0.778 121.324 120.500 0.078 0.000 2.075 118 R HA 0.335 4.675 4.340 0.001 0.000 0.220 118 R C 0.356 176.689 176.300 0.055 0.000 1.118 118 R CA 0.913 57.041 56.100 0.048 0.000 0.986 118 R CB 0.282 30.598 30.300 0.027 0.000 0.884 118 R HN 0.920 nan 8.270 nan 0.000 0.439 119 G N 1.229 110.077 108.800 0.079 0.000 2.662 119 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 119 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 119 G C -1.485 173.445 174.900 0.050 0.000 1.271 119 G CA -0.399 44.746 45.100 0.076 0.000 0.816 119 G HN 0.325 nan 8.290 nan 0.000 0.608 120 D N 0.296 120.720 120.400 0.040 0.000 2.362 120 D HA 0.455 5.096 4.640 0.001 0.000 0.242 120 D C 1.520 177.823 176.300 0.005 0.000 1.132 120 D CA -0.363 53.655 54.000 0.030 0.000 0.907 120 D CB 0.694 41.502 40.800 0.013 0.000 1.195 120 D HN 0.321 nan 8.370 nan 0.000 0.429 130 M N 0.387 119.884 119.600 -0.171 0.000 2.324 130 M HA 0.722 5.203 4.480 0.001 0.000 0.288 130 M C -1.588 174.569 176.300 -0.238 0.000 1.097 130 M CA -0.778 54.453 55.300 -0.114 0.000 0.928 130 M CB 2.439 35.006 32.600 -0.056 0.000 1.648 130 M HN 0.271 nan 8.290 nan 0.000 0.460 131 Y N -0.292 120.000 120.300 -0.012 0.000 2.534 131 Y HA 0.551 5.101 4.550 0.001 0.000 0.329 131 Y C 1.168 177.062 175.900 -0.011 0.000 1.154 131 Y CA -0.097 57.991 58.100 -0.020 0.000 1.192 131 Y CB 1.591 40.033 38.460 -0.030 0.000 1.275 131 Y HN 0.844 nan 8.280 nan 0.000 0.491 132 A N 0.254 123.173 122.820 0.165 0.000 1.927 132 A HA -0.267 4.053 4.320 0.001 0.000 0.220 132 A C 2.196 179.826 177.584 0.076 0.000 1.185 132 A CA 2.644 54.737 52.037 0.093 0.000 0.639 132 A CB -1.372 17.680 19.000 0.088 0.000 0.820 132 A HN 0.819 nan 8.150 nan 0.000 0.451 133 S N 0.144 115.897 115.700 0.088 0.000 2.400 133 S HA -0.212 4.259 4.470 0.001 0.000 0.232 133 S C 1.397 176.028 174.600 0.051 0.000 1.025 133 S CA 1.465 59.697 58.200 0.054 0.000 0.993 133 S CB -0.556 62.666 63.200 0.036 0.000 0.808 133 S HN 0.599 nan 8.310 nan 0.000 0.478 134 D N 1.353 121.797 120.400 0.073 0.000 2.144 134 D HA 0.002 4.643 4.640 0.001 0.000 0.200 134 D C 1.901 178.220 176.300 0.031 0.000 0.978 134 D CA 0.797 54.829 54.000 0.053 0.000 0.833 134 D CB -0.375 40.464 40.800 0.066 0.000 0.961 134 D HN 0.374 nan 8.370 nan 0.000 0.470 135 L N 0.959 122.199 121.223 0.029 0.000 2.056 135 L HA -0.116 4.225 4.340 0.001 0.000 0.207 135 L C 2.228 179.098 176.870 -0.001 0.000 1.078 135 L CA 1.217 56.062 54.840 0.009 0.000 0.749 135 L CB -0.507 41.556 42.059 0.007 0.000 0.901 135 L HN -0.175 nan 8.230 nan 0.000 0.433 136 V N -0.433 119.486 119.914 0.009 0.000 2.287 136 V HA -0.338 3.783 4.120 0.001 0.000 0.248 136 V C 2.484 178.588 176.094 0.016 0.000 1.053 136 V CA 2.358 64.663 62.300 0.007 0.000 1.027 136 V CB -1.220 30.611 31.823 0.013 0.000 0.646 136 V HN 0.558 nan 8.190 nan 0.000 0.447 137 T N 0.255 114.820 114.554 0.018 0.000 2.746 137 T HA -0.188 4.163 4.350 0.001 0.000 0.267 137 T C 1.912 176.624 174.700 0.020 0.000 1.039 137 T CA 1.868 63.979 62.100 0.019 0.000 1.142 137 T CB -0.344 68.534 68.868 0.017 0.000 0.866 137 T HN 0.407 nan 8.240 nan 0.000 0.444 138 L N 0.520 121.752 121.223 0.016 0.000 2.042 138 L HA -0.064 4.276 4.340 0.001 0.000 0.210 138 L C 2.250 179.135 176.870 0.026 0.000 1.076 138 L CA 1.437 56.285 54.840 0.015 0.000 0.749 138 L CB -0.314 41.749 42.059 0.007 0.000 0.893 138 L HN 0.263 nan 8.230 nan 0.000 0.432 139 L N -0.424 120.806 121.223 0.012 0.000 2.056 139 L HA -0.191 4.150 4.340 0.001 0.000 0.207 139 L C 2.672 179.648 176.870 0.177 0.000 1.078 139 L CA 0.895 55.748 54.840 0.021 0.000 0.749 139 L CB -0.602 41.380 42.059 -0.128 0.000 0.901 139 L HN 0.187 nan 8.230 nan 0.000 0.433 140 K N 0.448 120.918 120.400 0.116 0.000 2.209 140 K HA -0.147 4.173 4.320 0.001 0.000 0.204 140 K C 1.869 178.498 176.600 0.048 0.000 1.048 140 K CA 1.181 57.532 56.287 0.106 0.000 0.940 140 K CB -0.139 32.396 32.500 0.058 0.000 0.729 140 K HN 0.478 nan 8.250 nan 0.000 0.451 141 E N 0.107 120.329 120.200 0.036 0.000 2.152 141 E HA -0.080 4.271 4.350 0.001 0.000 0.192 141 E C 1.969 178.560 176.600 -0.016 0.000 0.983 141 E CA 0.601 57.002 56.400 0.002 0.000 0.818 141 E CB 0.100 29.803 29.700 0.004 0.000 0.758 141 E HN -0.043 nan 8.360 nan 0.000 0.467 142 V N 0.977 120.911 119.914 0.035 0.000 2.283 142 V HA -0.046 4.074 4.120 0.001 0.000 0.243 142 V C 0.892 176.886 176.094 -0.167 0.000 1.039 142 V CA 1.378 63.689 62.300 0.019 0.000 1.016 142 V CB -0.169 31.767 31.823 0.188 0.000 0.650 142 V HN 0.312 nan 8.190 nan 0.000 0.449 143 A N -1.055 121.647 122.820 -0.195 0.000 2.586 143 A HA 0.502 4.823 4.320 0.001 0.000 0.290 143 A C -1.298 175.992 177.584 -0.491 0.000 1.086 143 A CA -0.315 51.261 52.037 -0.769 0.000 0.665 143 A CB 0.814 18.661 19.000 -1.922 0.000 1.279 143 A HN 0.071 nan 8.150 nan 0.000 0.423 144 D N 0.929 120.990 120.400 -0.566 0.000 2.767 144 D HA 0.367 5.008 4.640 0.001 0.000 0.231 144 D C -0.543 175.827 176.300 0.116 0.000 1.105 144 D CA 0.291 54.220 54.000 -0.118 0.000 1.024 144 D CB -1.090 39.689 40.800 -0.036 0.000 1.123 144 D HN 0.272 nan 8.370 nan 0.000 0.470 145 F N 0.507 120.570 119.950 0.188 0.000 2.450 145 F HA 0.132 4.660 4.527 0.001 0.000 0.339 145 F C 1.441 177.302 175.800 0.102 0.000 1.146 145 F CA -0.199 57.959 58.000 0.263 0.000 1.267 145 F CB 0.549 39.671 39.000 0.204 0.000 1.178 145 F HN -0.021 nan 8.300 nan 0.000 0.585 146 D N 2.343 122.904 120.400 0.268 0.000 2.277 146 D HA 0.407 5.048 4.640 0.001 0.000 0.249 146 D C -0.416 175.887 176.300 0.005 0.000 1.134 146 D CA 0.139 54.124 54.000 -0.026 0.000 0.863 146 D CB 0.788 41.410 40.800 -0.297 0.000 1.143 146 D HN 0.220 nan 8.370 nan 0.000 0.458 147 I N 1.622 122.169 120.570 -0.039 0.000 2.466 147 I HA 0.214 4.385 4.170 0.001 0.000 0.289 147 I C -0.116 175.977 176.117 -0.041 0.000 1.026 147 I CA -0.562 60.740 61.300 0.003 0.000 1.078 147 I CB 1.862 39.874 38.000 0.019 0.000 1.249 147 I HN 0.049 nan 8.210 nan 0.000 0.429 148 S N 5.147 120.848 115.700 0.001 0.000 2.472 148 S HA 0.747 5.217 4.470 0.001 0.000 0.303 148 S C -0.349 174.220 174.600 -0.052 0.000 1.099 148 S CA -0.682 57.502 58.200 -0.027 0.000 1.077 148 S CB 2.159 65.363 63.200 0.007 0.000 1.031 148 S HN 0.464 nan 8.310 nan 0.000 0.487 149 V N -0.275 119.610 119.914 -0.048 0.000 3.074 149 V HA 1.000 5.120 4.120 0.001 0.000 0.314 149 V C -0.134 175.927 176.094 -0.056 0.000 1.117 149 V CA -1.466 60.810 62.300 -0.039 0.000 1.014 149 V CB 1.254 33.075 31.823 -0.004 0.000 1.057 149 V HN 0.933 nan 8.190 nan 0.000 0.438 150 A N 1.507 124.294 122.820 -0.056 0.000 2.363 150 A HA 0.882 5.203 4.320 0.001 0.000 0.270 150 A C 0.322 177.757 177.584 -0.249 0.000 1.121 150 A CA 0.199 52.131 52.037 -0.175 0.000 0.800 150 A CB 0.231 19.144 19.000 -0.145 0.000 1.052 150 A HN 2.240 nan 8.150 nan 0.000 0.493 151 A N 1.735 124.317 122.820 -0.397 0.000 2.374 151 A HA 0.747 5.067 4.320 0.001 0.000 0.317 151 A C -1.424 175.749 177.584 -0.684 0.000 1.094 151 A CA -0.454 51.423 52.037 -0.266 0.000 0.765 151 A CB 0.839 19.870 19.000 0.052 0.000 1.268 151 A HN 0.809 nan 8.150 nan 0.000 0.438 152 Y N 1.744 121.884 120.300 -0.267 0.000 2.646 152 Y HA 0.353 4.904 4.550 0.001 0.000 0.334 152 Y C -2.091 173.327 175.900 -0.803 0.000 1.004 152 Y CA -1.881 55.995 58.100 -0.373 0.000 1.301 152 Y CB 1.546 39.912 38.460 -0.157 0.000 1.093 152 Y HN 0.529 nan 8.280 nan 0.000 0.530 153 P HA -0.174 nan 4.420 nan 0.000 0.217 153 P C 0.333 177.393 177.300 -0.400 0.000 1.148 153 P CA 1.670 64.186 63.100 -0.974 0.000 0.828 153 P CB 0.377 31.764 31.700 -0.522 0.000 0.783 154 E N -1.145 118.926 120.200 -0.216 0.000 2.499 154 E HA 0.239 4.590 4.350 0.001 0.000 0.199 154 E C -0.684 175.878 176.600 -0.064 0.000 1.016 154 E CA -0.296 56.048 56.400 -0.094 0.000 0.933 154 E CB 0.360 30.027 29.700 -0.055 0.000 1.050 154 E HN -0.178 nan 8.360 nan 0.000 0.462 155 V N 1.997 121.876 119.914 -0.058 0.000 3.456 155 V HA -0.242 3.879 4.120 0.001 0.000 0.495 155 V C 0.132 176.171 176.094 -0.090 0.000 0.682 155 V CA 0.312 62.600 62.300 -0.020 0.000 2.042 155 V CB -0.870 30.945 31.823 -0.014 0.000 2.479 155 V HN 0.619 nan 8.190 nan 0.000 0.506 156 H N 8.651 127.529 119.070 -0.320 0.000 3.001 156 H HA 0.081 4.638 4.556 0.001 0.000 0.334 156 H C -1.053 174.099 175.328 -0.293 0.000 1.034 156 H CA -0.498 55.186 56.048 -0.606 0.000 1.420 156 H CB 1.731 30.961 29.762 -0.887 0.000 1.405 156 H HN 0.525 nan 8.280 nan 0.000 0.593 157 P HA -0.147 nan 4.420 nan 0.000 0.220 157 P C 0.390 177.657 177.300 -0.056 0.000 1.144 157 P CA 1.323 64.272 63.100 -0.253 0.000 0.800 157 P CB 0.280 31.794 31.700 -0.310 0.000 0.772 158 E N -0.690 119.615 120.200 0.175 0.000 2.474 158 E HA 0.241 4.592 4.350 0.001 0.000 0.195 158 E C 0.774 177.426 176.600 0.087 0.000 1.039 158 E CA -0.415 56.080 56.400 0.160 0.000 0.881 158 E CB 0.134 29.961 29.700 0.212 0.000 0.970 158 E HN 0.188 nan 8.360 nan 0.000 0.486 159 A N 1.387 124.252 122.820 0.075 0.000 2.498 159 A HA 0.281 4.602 4.320 0.001 0.000 0.239 159 A C 1.486 179.069 177.584 -0.002 0.000 1.068 159 A CA 0.659 52.698 52.037 0.003 0.000 0.766 159 A CB 0.304 19.302 19.000 -0.003 0.000 1.003 159 A HN 0.249 nan 8.150 nan 0.000 0.497 160 K N 0.800 121.190 120.400 -0.016 0.000 2.217 160 K HA 0.252 4.573 4.320 0.001 0.000 0.202 160 K C 0.851 177.446 176.600 -0.009 0.000 1.051 160 K CA 1.789 58.068 56.287 -0.013 0.000 0.952 160 K CB -0.698 31.789 32.500 -0.022 0.000 0.736 160 K HN 2.065 nan 8.250 nan 0.000 0.453 161 S N -4.522 111.173 115.700 -0.008 0.000 2.615 161 S HA 0.599 5.070 4.470 0.001 0.000 0.268 161 S C 1.006 175.612 174.600 0.010 0.000 1.146 161 S CA -0.092 58.108 58.200 -0.000 0.000 0.818 161 S CB 1.097 64.295 63.200 -0.003 0.000 1.111 161 S HN 0.693 nan 8.310 nan 0.000 0.465 162 A N 0.579 123.411 122.820 0.020 0.000 1.969 162 A HA -0.017 4.303 4.320 0.001 0.000 0.218 162 A C 1.999 179.613 177.584 0.049 0.000 1.169 162 A CA 1.920 53.983 52.037 0.044 0.000 0.635 162 A CB -1.113 17.916 19.000 0.048 0.000 0.810 162 A HN 0.765 nan 8.150 nan 0.000 0.445 163 Q N -0.259 119.556 119.800 0.025 0.000 2.084 163 Q HA 0.014 4.355 4.340 0.001 0.000 0.202 163 Q C 2.343 178.348 176.000 0.008 0.000 0.978 163 Q CA 1.867 57.678 55.803 0.014 0.000 0.844 163 Q CB -0.581 28.157 28.738 -0.000 0.000 0.898 163 Q HN 0.647 nan 8.270 nan 0.000 0.426 164 A N 0.496 123.315 122.820 -0.002 0.000 1.902 164 A HA -0.226 4.095 4.320 0.001 0.000 0.217 164 A C 1.851 179.428 177.584 -0.012 0.000 1.181 164 A CA 1.824 53.849 52.037 -0.021 0.000 0.623 164 A CB -0.714 18.264 19.000 -0.037 0.000 0.818 164 A HN 0.346 nan 8.150 nan 0.000 0.443 165 D N -0.746 119.664 120.400 0.016 0.000 2.144 165 D HA -0.120 4.521 4.640 0.001 0.000 0.199 165 D C 1.763 178.125 176.300 0.103 0.000 0.984 165 D CA 1.044 55.073 54.000 0.048 0.000 0.834 165 D CB -0.163 40.680 40.800 0.071 0.000 0.955 165 D HN 0.259 nan 8.370 nan 0.000 0.465 166 L N -0.150 121.140 121.223 0.112 0.000 2.056 166 L HA -0.062 4.278 4.340 0.001 0.000 0.207 166 L C 1.950 178.846 176.870 0.042 0.000 1.078 166 L CA 1.235 56.144 54.840 0.114 0.000 0.749 166 L CB -0.561 41.540 42.059 0.071 0.000 0.901 166 L HN 0.069 nan 8.230 nan 0.000 0.433 167 L N -0.102 121.128 121.223 0.013 0.000 2.131 167 L HA -0.178 4.162 4.340 0.001 0.000 0.210 167 L C 2.322 179.184 176.870 -0.013 0.000 1.092 167 L CA 1.688 56.520 54.840 -0.012 0.000 0.759 167 L CB -1.370 40.674 42.059 -0.025 0.000 0.903 167 L HN 0.486 nan 8.230 nan 0.000 0.435 168 N N -0.603 118.092 118.700 -0.008 0.000 2.142 168 N HA -0.208 4.533 4.740 0.001 0.000 0.186 168 N C 1.800 177.322 175.510 0.020 0.000 1.023 168 N CA 1.119 54.159 53.050 -0.018 0.000 0.852 168 N CB -0.193 38.273 38.487 -0.036 0.000 0.998 168 N HN 0.212 nan 8.380 nan 0.000 0.424 169 L N 1.225 122.484 121.223 0.060 0.000 2.046 169 L HA -0.047 4.293 4.340 0.001 0.000 0.208 169 L C 2.142 179.028 176.870 0.027 0.000 1.077 169 L CA 1.784 56.668 54.840 0.074 0.000 0.747 169 L CB -0.826 41.313 42.059 0.135 0.000 0.896 169 L HN 0.176 nan 8.230 nan 0.000 0.432 170 K N -0.654 119.749 120.400 0.006 0.000 2.097 170 K HA -0.244 4.077 4.320 0.001 0.000 0.206 170 K C 2.418 179.010 176.600 -0.012 0.000 1.049 170 K CA 1.465 57.743 56.287 -0.015 0.000 0.933 170 K CB -0.148 32.335 32.500 -0.028 0.000 0.717 170 K HN 0.309 nan 8.250 nan 0.000 0.442 171 R N 0.929 121.423 120.500 -0.011 0.000 2.073 171 R HA -0.122 4.219 4.340 0.001 0.000 0.234 171 R C 1.985 178.284 176.300 -0.003 0.000 1.134 171 R CA 1.766 57.859 56.100 -0.013 0.000 0.952 171 R CB 0.034 30.321 30.300 -0.023 0.000 0.850 171 R HN 0.117 nan 8.270 nan 0.000 0.433 172 K N -0.252 120.152 120.400 0.007 0.000 2.097 172 K HA -0.095 4.225 4.320 0.001 0.000 0.206 172 K C 2.018 178.621 176.600 0.006 0.000 1.049 172 K CA 1.506 57.801 56.287 0.013 0.000 0.933 172 K CB -0.021 32.494 32.500 0.025 0.000 0.717 172 K HN 0.073 nan 8.250 nan 0.000 0.442 173 V N 2.029 121.944 119.914 0.001 0.000 2.358 173 V HA -0.215 3.906 4.120 0.001 0.000 0.246 173 V C 1.558 177.647 176.094 -0.008 0.000 1.047 173 V CA 1.843 64.139 62.300 -0.007 0.000 1.035 173 V CB -0.409 31.406 31.823 -0.014 0.000 0.658 173 V HN 0.247 nan 8.190 nan 0.000 0.452 174 D N 0.604 120.998 120.400 -0.009 0.000 2.218 174 D HA -0.099 4.541 4.640 0.001 0.000 0.204 174 D C 2.056 178.353 176.300 -0.005 0.000 0.976 174 D CA 1.508 55.502 54.000 -0.010 0.000 0.853 174 D CB -0.195 40.597 40.800 -0.013 0.000 0.939 174 D HN 0.466 nan 8.370 nan 0.000 0.481 175 A N -0.684 122.135 122.820 -0.000 0.000 2.167 175 A HA 0.382 4.702 4.320 0.001 0.000 0.214 175 A C 1.789 179.378 177.584 0.009 0.000 1.151 175 A CA 1.420 53.460 52.037 0.005 0.000 0.735 175 A CB 0.174 19.179 19.000 0.009 0.000 0.802 175 A HN 0.299 nan 8.150 nan 0.000 0.467 176 G N -2.725 106.079 108.800 0.007 0.000 2.613 176 G HA2 0.267 4.228 3.960 0.001 0.000 0.199 176 G HA3 0.267 4.228 3.960 0.001 0.000 0.199 176 G C 0.312 175.216 174.900 0.007 0.000 0.991 176 G CA -0.032 45.075 45.100 0.012 0.000 0.756 176 G HN 1.256 nan 8.290 nan 0.000 0.515 177 A N 0.928 123.748 122.820 -0.000 0.000 2.491 177 A HA 0.524 4.845 4.320 0.001 0.000 0.261 177 A C 1.063 178.633 177.584 -0.024 0.000 1.101 177 A CA 0.816 52.846 52.037 -0.011 0.000 0.772 177 A CB 0.001 18.995 19.000 -0.009 0.000 1.043 177 A HN 0.792 nan 8.150 nan 0.000 0.501 178 N N 1.509 120.183 118.700 -0.044 0.000 2.280 178 N HA 0.126 4.867 4.740 0.001 0.000 0.192 178 N C 0.140 175.614 175.510 -0.059 0.000 1.109 178 N CA 0.140 53.158 53.050 -0.054 0.000 0.855 178 N CB 0.183 38.628 38.487 -0.070 0.000 0.974 178 N HN 0.788 nan 8.380 nan 0.000 0.482 179 R N -1.769 118.698 120.500 -0.054 0.000 2.687 179 R HA 0.705 5.046 4.340 0.001 0.000 0.265 179 R C -2.150 174.134 176.300 -0.027 0.000 1.048 179 R CA -0.985 55.092 56.100 -0.038 0.000 0.884 179 R CB 0.568 30.842 30.300 -0.044 0.000 1.258 179 R HN -0.067 nan 8.270 nan 0.000 0.469 180 A N 3.424 126.239 122.820 -0.008 0.000 2.342 180 A HA 0.751 5.071 4.320 0.001 0.000 0.323 180 A C -0.705 176.877 177.584 -0.003 0.000 1.125 180 A CA -0.977 51.060 52.037 -0.000 0.000 0.785 180 A CB 1.062 20.084 19.000 0.038 0.000 1.221 180 A HN 0.616 nan 8.150 nan 0.000 0.463 181 I N 2.248 122.793 120.570 -0.042 0.000 2.436 181 I HA 0.329 4.499 4.170 0.001 0.000 0.289 181 I C 0.715 176.809 176.117 -0.039 0.000 1.010 181 I CA -0.515 60.748 61.300 -0.061 0.000 1.098 181 I CB 2.331 40.219 38.000 -0.187 0.000 1.266 181 I HN 0.798 nan 8.210 nan 0.000 0.434 182 T N 1.782 116.358 114.554 0.038 0.000 2.868 182 T HA 0.277 4.627 4.350 0.001 0.000 0.292 182 T C -0.084 174.664 174.700 0.080 0.000 1.028 182 T CA -0.580 61.534 62.100 0.023 0.000 1.059 182 T CB 1.602 70.587 68.868 0.194 0.000 0.991 182 T HN 0.508 nan 8.240 nan 0.000 0.531 183 Q N 1.023 120.772 119.800 -0.085 0.000 2.492 183 Q HA 0.366 4.706 4.340 0.001 0.000 0.238 183 Q C -0.274 175.769 176.000 0.073 0.000 1.045 183 Q CA -0.636 55.124 55.803 -0.072 0.000 0.934 183 Q CB -0.004 28.612 28.738 -0.202 0.000 1.276 183 Q HN 0.669 nan 8.270 nan 0.000 0.521 184 F N 1.355 121.360 119.950 0.092 0.000 2.485 184 F HA 0.572 5.099 4.527 0.001 0.000 0.327 184 F C -0.352 175.377 175.800 -0.117 0.000 1.203 184 F CA -1.021 56.942 58.000 -0.061 0.000 1.295 184 F CB 0.195 39.108 39.000 -0.145 0.000 1.191 184 F HN 0.397 nan 8.300 nan 0.000 0.588 185 F N -1.628 118.228 119.950 -0.156 0.000 2.668 185 F HA 0.648 5.175 4.527 0.001 0.000 0.309 185 F C -1.271 174.249 175.800 -0.466 0.000 1.117 185 F CA -1.821 56.036 58.000 -0.239 0.000 0.951 185 F CB 0.881 39.839 39.000 -0.070 0.000 1.323 185 F HN 0.430 nan 8.300 nan 0.000 0.451 186 F N -0.934 119.277 119.950 0.434 0.000 2.784 186 F HA 0.219 4.747 4.527 0.001 0.000 0.323 186 F C 0.476 176.521 175.800 0.407 0.000 1.085 186 F CA -0.220 57.978 58.000 0.329 0.000 1.196 186 F CB 0.586 39.699 39.000 0.187 0.000 1.053 186 F HN 0.464 nan 8.300 nan 0.000 0.578 187 D N 1.244 121.963 120.400 0.532 0.000 2.456 187 D HA 0.158 4.799 4.640 0.001 0.000 0.219 187 D C 1.218 177.754 176.300 0.394 0.000 1.126 187 D CA 0.266 54.509 54.000 0.405 0.000 0.890 187 D CB 1.405 42.364 40.800 0.266 0.000 1.025 187 D HN -0.050 nan 8.370 nan 0.000 0.511 188 V N 4.245 124.417 119.914 0.430 0.000 2.392 188 V HA -0.219 3.902 4.120 0.001 0.000 0.249 188 V C 2.245 178.461 176.094 0.203 0.000 1.059 188 V CA 1.575 64.104 62.300 0.381 0.000 1.051 188 V CB -0.360 31.682 31.823 0.364 0.000 0.658 188 V HN 0.591 nan 8.190 nan 0.000 0.455 189 E N 0.066 120.372 120.200 0.176 0.000 2.153 189 E HA -0.181 4.169 4.350 0.001 0.000 0.194 189 E C 2.421 179.049 176.600 0.046 0.000 0.988 189 E CA 1.497 57.963 56.400 0.110 0.000 0.811 189 E CB -0.195 29.571 29.700 0.110 0.000 0.746 189 E HN 0.564 nan 8.360 nan 0.000 0.466 190 S N 0.456 116.173 115.700 0.029 0.000 2.368 190 S HA -0.187 4.284 4.470 0.001 0.000 0.225 190 S C 1.709 176.232 174.600 -0.128 0.000 1.030 190 S CA 1.139 59.319 58.200 -0.033 0.000 0.999 190 S CB -0.348 62.837 63.200 -0.025 0.000 0.844 190 S HN 0.401 nan 8.310 nan 0.000 0.459 191 Y N 2.303 122.349 120.300 -0.425 0.000 2.163 191 Y HA -0.062 4.489 4.550 0.001 0.000 0.288 191 Y C 1.844 177.652 175.900 -0.153 0.000 1.136 191 Y CA 1.265 59.053 58.100 -0.519 0.000 1.147 191 Y CB -0.484 37.307 38.460 -1.116 0.000 0.987 191 Y HN 0.124 nan 8.280 nan 0.000 0.509 192 L N -0.018 121.117 121.223 -0.147 0.000 2.046 192 L HA -0.239 4.101 4.340 0.001 0.000 0.208 192 L C 2.688 179.452 176.870 -0.176 0.000 1.077 192 L CA 1.664 56.415 54.840 -0.148 0.000 0.747 192 L CB -0.596 41.489 42.059 0.043 0.000 0.896 192 L HN 0.168 nan 8.230 nan 0.000 0.432 193 R N -0.766 119.677 120.500 -0.094 0.000 2.081 193 R HA -0.194 4.146 4.340 0.001 0.000 0.235 193 R C 2.311 178.560 176.300 -0.086 0.000 1.131 193 R CA 1.686 57.748 56.100 -0.064 0.000 0.960 193 R CB -0.494 29.799 30.300 -0.012 0.000 0.856 193 R HN 0.199 nan 8.270 nan 0.000 0.436 194 F N 1.803 121.603 119.950 -0.249 0.000 2.134 194 F HA -0.177 4.351 4.527 0.001 0.000 0.299 194 F C 2.522 178.146 175.800 -0.293 0.000 1.097 194 F CA 1.475 59.327 58.000 -0.247 0.000 1.264 194 F CB -0.175 38.664 39.000 -0.267 0.000 1.001 194 F HN -0.172 nan 8.300 nan 0.000 0.479 195 R N 0.267 120.487 120.500 -0.467 0.000 2.081 195 R HA -0.172 4.169 4.340 0.001 0.000 0.235 195 R C 1.912 177.994 176.300 -0.363 0.000 1.131 195 R CA 2.029 57.829 56.100 -0.500 0.000 0.960 195 R CB -0.538 29.447 30.300 -0.524 0.000 0.856 195 R HN 0.249 nan 8.270 nan 0.000 0.436 196 D N 0.050 120.288 120.400 -0.270 0.000 2.117 196 D HA -0.130 4.511 4.640 0.001 0.000 0.198 196 D C 1.971 178.145 176.300 -0.210 0.000 0.982 196 D CA 1.017 54.903 54.000 -0.190 0.000 0.828 196 D CB -0.102 40.623 40.800 -0.126 0.000 0.967 196 D HN 0.277 nan 8.370 nan 0.000 0.464 197 R N 0.077 120.423 120.500 -0.256 0.000 2.115 197 R HA -0.050 4.291 4.340 0.001 0.000 0.230 197 R C 2.443 178.554 176.300 -0.315 0.000 1.111 197 R CA 0.578 56.532 56.100 -0.244 0.000 0.976 197 R CB -0.476 29.698 30.300 -0.210 0.000 0.870 197 R HN 0.237 nan 8.270 nan 0.000 0.445 198 C N 0.045 119.060 119.300 -0.475 0.000 2.440 198 C HA -0.039 4.421 4.460 0.001 0.000 0.278 198 C C 2.752 177.595 174.990 -0.245 0.000 1.295 198 C CA 0.363 59.126 59.018 -0.425 0.000 1.738 198 C CB -0.592 26.828 27.740 -0.533 0.000 1.987 198 C HN 0.255 nan 8.230 nan 0.000 0.492 199 V N 0.702 120.489 119.914 -0.213 0.000 2.295 199 V HA -0.200 3.921 4.120 0.001 0.000 0.246 199 V C 2.468 178.492 176.094 -0.117 0.000 1.049 199 V CA 2.408 64.623 62.300 -0.141 0.000 1.024 199 V CB -0.821 30.930 31.823 -0.120 0.000 0.648 199 V HN 0.548 nan 8.190 nan 0.000 0.447 200 S N 0.312 115.939 115.700 -0.122 0.000 2.400 200 S HA -0.148 4.323 4.470 0.001 0.000 0.232 200 S C 1.938 176.486 174.600 -0.087 0.000 1.025 200 S CA 1.334 59.479 58.200 -0.093 0.000 0.993 200 S CB -0.388 62.759 63.200 -0.088 0.000 0.808 200 S HN 0.657 nan 8.310 nan 0.000 0.478 201 A N 0.176 122.931 122.820 -0.107 0.000 2.238 201 A HA 0.488 4.809 4.320 0.001 0.000 0.208 201 A C 1.628 179.165 177.584 -0.078 0.000 1.177 201 A CA 0.758 52.742 52.037 -0.090 0.000 0.804 201 A CB -0.739 18.198 19.000 -0.105 0.000 0.823 201 A HN 0.862 nan 8.150 nan 0.000 0.482 202 G N -0.690 108.062 108.800 -0.081 0.000 2.143 202 G HA2 -0.226 3.734 3.960 0.001 0.000 0.249 202 G HA3 -0.226 3.734 3.960 0.001 0.000 0.249 202 G C 0.092 174.951 174.900 -0.067 0.000 0.981 202 G CA 0.221 45.281 45.100 -0.066 0.000 0.665 202 G HN 0.492 nan 8.290 nan 0.000 0.528 203 I N 1.853 122.371 120.570 -0.087 0.000 2.436 203 I HA 0.198 4.369 4.170 0.001 0.000 0.289 203 I C 1.068 177.140 176.117 -0.076 0.000 1.083 203 I CA 0.174 61.425 61.300 -0.082 0.000 1.372 203 I CB 0.873 38.809 38.000 -0.107 0.000 1.408 203 I HN 0.260 nan 8.210 nan 0.000 0.516 204 D N 5.830 126.197 120.400 -0.056 0.000 2.342 204 D HA 0.014 4.655 4.640 0.001 0.000 0.221 204 D C 0.285 176.560 176.300 -0.042 0.000 1.101 204 D CA -0.061 53.910 54.000 -0.048 0.000 0.837 204 D CB -0.097 40.681 40.800 -0.038 0.000 0.938 204 D HN 0.236 nan 8.370 nan 0.000 0.508 205 V N -2.533 117.355 119.914 -0.043 0.000 2.834 205 V HA 0.510 4.631 4.120 0.001 0.000 0.313 205 V C 0.134 176.208 176.094 -0.033 0.000 1.060 205 V CA -1.217 61.063 62.300 -0.033 0.000 0.989 205 V CB 1.441 33.247 31.823 -0.028 0.000 1.041 205 V HN -0.144 nan 8.190 nan 0.000 0.459 206 E N 2.103 122.291 120.200 -0.021 0.000 2.392 206 E HA 0.296 4.646 4.350 0.001 0.000 0.264 206 E C -0.559 176.046 176.600 0.008 0.000 1.024 206 E CA -0.262 56.131 56.400 -0.012 0.000 0.903 206 E CB 0.754 30.448 29.700 -0.010 0.000 0.963 206 E HN 0.606 nan 8.360 nan 0.000 0.432 207 I N 5.731 126.322 120.570 0.035 0.000 2.282 207 I HA 0.169 4.340 4.170 0.001 0.000 0.290 207 I C -0.064 176.154 176.117 0.168 0.000 1.090 207 I CA -0.222 61.143 61.300 0.109 0.000 1.231 207 I CB -0.240 37.827 38.000 0.111 0.000 1.434 207 I HN 0.466 nan 8.210 nan 0.000 0.487 208 I N 8.854 129.467 120.570 0.072 0.000 2.436 208 I HA 0.120 4.291 4.170 0.001 0.000 0.289 208 I C -1.779 174.327 176.117 -0.018 0.000 1.083 208 I CA -1.480 59.807 61.300 -0.023 0.000 1.372 208 I CB 0.605 38.577 38.000 -0.047 0.000 1.408 208 I HN 0.236 nan 8.210 nan 0.000 0.516 209 P HA 0.069 nan 4.420 nan 0.000 0.271 209 P C -0.065 177.140 177.300 -0.158 0.000 1.220 209 P CA -0.148 62.875 63.100 -0.128 0.000 0.768 209 P CB 0.828 32.275 31.700 -0.422 0.000 0.848 210 G N 4.790 113.560 108.800 -0.050 0.000 2.327 210 G HA2 0.431 4.392 3.960 0.001 0.000 0.302 210 G HA3 0.431 4.392 3.960 0.001 0.000 0.302 210 G C -0.230 174.519 174.900 -0.251 0.000 1.113 210 G CA -0.422 44.557 45.100 -0.200 0.000 0.921 210 G HN 0.393 nan 8.290 nan 0.000 0.425 211 I N 3.088 123.374 120.570 -0.474 0.000 2.336 211 I HA 0.237 4.408 4.170 0.001 0.000 0.292 211 I C -0.424 175.670 176.117 -0.037 0.000 0.991 211 I CA -0.982 60.110 61.300 -0.346 0.000 1.227 211 I CB 1.531 39.225 38.000 -0.511 0.000 1.366 211 I HN 0.252 nan 8.210 nan 0.000 0.466 212 L N 9.972 131.216 121.223 0.036 0.000 2.283 212 L HA 0.566 4.907 4.340 0.001 0.000 0.281 212 L C -2.487 174.472 176.870 0.147 0.000 1.033 212 L CA -1.530 53.372 54.840 0.104 0.000 0.848 212 L CB 1.028 42.964 42.059 -0.206 0.000 1.226 212 L HN 0.259 nan 8.230 nan 0.000 0.429 213 P HA 0.166 nan 4.420 nan 0.000 0.276 213 P C -1.033 176.361 177.300 0.156 0.000 1.243 213 P CA -0.114 63.106 63.100 0.200 0.000 0.768 213 P CB 1.067 32.879 31.700 0.186 0.000 0.856 214 V N 3.417 123.440 119.914 0.181 0.000 2.350 214 V HA 0.166 4.287 4.120 0.001 0.000 0.276 214 V C 1.210 177.377 176.094 0.121 0.000 1.028 214 V CA 0.390 62.736 62.300 0.077 0.000 0.860 214 V CB 0.933 32.729 31.823 -0.044 0.000 0.990 214 V HN 0.699 nan 8.190 nan 0.000 0.453 215 S N 2.758 118.489 115.700 0.052 0.000 2.539 215 S HA 0.167 4.638 4.470 0.001 0.000 0.226 215 S C 0.702 175.323 174.600 0.035 0.000 1.054 215 S CA -0.160 58.097 58.200 0.096 0.000 0.910 215 S CB 0.160 63.402 63.200 0.070 0.000 0.818 215 S HN 0.578 nan 8.310 nan 0.000 0.490 216 N N 0.680 119.336 118.700 -0.074 0.000 2.626 216 N HA 0.331 5.072 4.740 0.001 0.000 0.242 216 N C -0.271 175.076 175.510 -0.272 0.000 1.005 216 N CA -0.732 52.241 53.050 -0.128 0.000 0.905 216 N CB 0.672 39.075 38.487 -0.140 0.000 1.128 216 N HN 0.184 nan 8.380 nan 0.000 0.512 217 F N 4.104 123.761 119.950 -0.488 0.000 2.146 217 F HA 0.026 4.554 4.527 0.001 0.000 0.298 217 F C 1.798 177.340 175.800 -0.430 0.000 1.096 217 F CA 1.480 59.074 58.000 -0.677 0.000 1.275 217 F CB 0.292 38.780 39.000 -0.855 0.000 1.008 217 F HN 0.421 nan 8.300 nan 0.000 0.480 218 K N -0.174 120.037 120.400 -0.314 0.000 2.032 218 K HA -0.288 4.033 4.320 0.001 0.000 0.209 218 K C 2.216 178.537 176.600 -0.466 0.000 1.048 218 K CA 1.944 58.028 56.287 -0.338 0.000 0.927 218 K CB -0.441 31.960 32.500 -0.164 0.000 0.712 218 K HN 0.426 nan 8.250 nan 0.000 0.441 219 Q N 0.346 119.854 119.800 -0.487 0.000 2.084 219 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 219 Q C 2.057 177.448 176.000 -1.016 0.000 0.978 219 Q CA 1.481 56.863 55.803 -0.701 0.000 0.844 219 Q CB -0.080 28.275 28.738 -0.639 0.000 0.898 219 Q HN 0.346 nan 8.270 nan 0.000 0.426 220 A N 0.908 123.237 122.820 -0.818 0.000 1.902 220 A HA -0.196 4.124 4.320 0.001 0.000 0.217 220 A C 2.277 179.561 177.584 -0.499 0.000 1.181 220 A CA 2.275 53.911 52.037 -0.668 0.000 0.623 220 A CB -1.046 17.620 19.000 -0.557 0.000 0.818 220 A HN 0.472 nan 8.150 nan 0.000 0.443 221 K N -0.727 119.233 120.400 -0.734 0.000 2.097 221 K HA -0.098 4.223 4.320 0.001 0.000 0.206 221 K C 2.350 178.792 176.600 -0.264 0.000 1.049 221 K CA 2.508 58.458 56.287 -0.562 0.000 0.933 221 K CB -1.482 30.551 32.500 -0.778 0.000 0.717 221 K HN 0.766 nan 8.250 nan 0.000 0.442 222 K N 0.463 120.688 120.400 -0.291 0.000 2.025 222 K HA 0.085 4.405 4.320 0.001 0.000 0.207 222 K C 2.159 178.813 176.600 0.089 0.000 1.049 222 K CA 1.488 57.700 56.287 -0.126 0.000 0.933 222 K CB -0.974 31.421 32.500 -0.174 0.000 0.714 222 K HN 0.601 nan 8.250 nan 0.000 0.438 223 F N 0.845 120.771 119.950 -0.040 0.000 2.069 223 F HA -0.170 4.357 4.527 0.001 0.000 0.298 223 F C 3.117 179.015 175.800 0.163 0.000 1.113 223 F CA 0.563 58.608 58.000 0.074 0.000 1.214 223 F CB -0.187 38.891 39.000 0.130 0.000 0.978 223 F HN 0.327 nan 8.300 nan 0.000 0.474 224 A N 0.428 123.517 122.820 0.448 0.000 1.883 224 A HA -0.245 4.075 4.320 0.001 0.000 0.217 224 A C 1.700 179.346 177.584 0.103 0.000 1.186 224 A CA 2.246 54.468 52.037 0.310 0.000 0.624 224 A CB -0.895 18.294 19.000 0.315 0.000 0.822 224 A HN 0.287 nan 8.150 nan 0.000 0.444 225 D N -0.649 119.785 120.400 0.056 0.000 2.218 225 D HA -0.106 4.535 4.640 0.001 0.000 0.204 225 D C 1.829 178.128 176.300 -0.001 0.000 0.976 225 D CA 1.157 55.163 54.000 0.009 0.000 0.853 225 D CB -0.302 40.488 40.800 -0.016 0.000 0.939 225 D HN 0.512 nan 8.370 nan 0.000 0.481 226 M N -0.380 119.232 119.600 0.019 0.000 2.506 226 M HA -0.020 4.461 4.480 0.001 0.000 0.260 226 M C 1.188 177.449 176.300 -0.065 0.000 1.104 226 M CA 0.935 56.227 55.300 -0.013 0.000 1.112 226 M CB 0.289 32.899 32.600 0.016 0.000 1.401 226 M HN -0.007 nan 8.290 nan 0.000 0.473 227 T N -4.127 110.387 114.554 -0.066 0.000 3.132 227 T HA 0.228 4.578 4.350 0.001 0.000 0.274 227 T C 0.601 175.208 174.700 -0.156 0.000 1.011 227 T CA -0.394 61.617 62.100 -0.148 0.000 0.899 227 T CB -0.016 68.743 68.868 -0.182 0.000 1.089 227 T HN 0.310 nan 8.240 nan 0.000 0.543 228 N N 0.404 119.043 118.700 -0.101 0.000 2.753 228 N HA -0.131 4.609 4.740 0.001 0.000 0.251 228 N C -0.429 175.049 175.510 -0.054 0.000 1.097 228 N CA 0.437 53.441 53.050 -0.077 0.000 0.786 228 N CB -1.464 36.960 38.487 -0.105 0.000 1.137 228 N HN 0.437 nan 8.380 nan 0.000 0.566 229 V N 1.413 121.295 119.914 -0.053 0.000 2.461 229 V HA 0.162 4.283 4.120 0.001 0.000 0.275 229 V C 1.200 177.355 176.094 0.103 0.000 1.047 229 V CA -0.374 61.919 62.300 -0.011 0.000 0.955 229 V CB 1.528 33.274 31.823 -0.128 0.000 0.988 229 V HN 0.124 nan 8.190 nan 0.000 0.471 230 R N 5.355 125.931 120.500 0.127 0.000 2.347 230 R HA 0.397 4.738 4.340 0.001 0.000 0.304 230 R C -0.850 175.579 176.300 0.214 0.000 1.072 230 R CA -0.343 55.840 56.100 0.139 0.000 0.980 230 R CB 0.396 30.764 30.300 0.114 0.000 0.986 230 R HN 0.677 nan 8.270 nan 0.000 0.448 231 I N 7.788 128.437 120.570 0.132 0.000 2.328 231 I HA 0.265 4.436 4.170 0.001 0.000 0.287 231 I C -1.874 174.203 176.117 -0.066 0.000 1.012 231 I CA -2.468 58.864 61.300 0.054 0.000 1.195 231 I CB 1.713 39.722 38.000 0.016 0.000 1.350 231 I HN 0.489 nan 8.210 nan 0.000 0.464 232 P HA -0.010 nan 4.420 nan 0.000 0.267 232 P C 0.583 177.670 177.300 -0.356 0.000 1.201 232 P CA 0.035 62.952 63.100 -0.305 0.000 0.775 232 P CB 0.836 32.170 31.700 -0.610 0.000 0.854 233 A N 3.250 125.979 122.820 -0.151 0.000 1.933 233 A HA -0.159 4.161 4.320 0.001 0.000 0.218 233 A C 1.906 179.458 177.584 -0.053 0.000 1.175 233 A CA 1.520 53.523 52.037 -0.057 0.000 0.628 233 A CB -1.497 17.528 19.000 0.042 0.000 0.814 233 A HN 0.866 nan 8.150 nan 0.000 0.444 234 W N -1.042 120.279 121.300 0.035 0.000 2.402 234 W HA -0.108 4.553 4.660 0.001 0.000 0.286 234 W C 1.883 178.394 176.519 -0.014 0.000 1.221 234 W CA 1.178 58.527 57.345 0.007 0.000 1.257 234 W CB -0.866 28.602 29.460 0.014 0.000 1.120 234 W HN 0.377 nan 8.180 nan 0.000 0.551 235 M N 2.008 121.151 119.600 -0.762 0.000 2.156 235 M HA -0.014 4.466 4.480 0.001 0.000 0.264 235 M C 2.578 178.708 176.300 -0.284 0.000 1.067 235 M CA 2.434 57.353 55.300 -0.634 0.000 1.131 235 M CB -0.397 31.613 32.600 -0.984 0.000 1.368 235 M HN -0.022 nan 8.290 nan 0.000 0.416 236 A N -0.091 122.581 122.820 -0.246 0.000 1.902 236 A HA -0.234 4.087 4.320 0.001 0.000 0.217 236 A C 2.110 179.566 177.584 -0.213 0.000 1.181 236 A CA 1.820 53.731 52.037 -0.209 0.000 0.623 236 A CB -0.972 18.019 19.000 -0.016 0.000 0.818 236 A HN 0.698 nan 8.150 nan 0.000 0.443 237 Q N -1.308 118.427 119.800 -0.109 0.000 2.167 237 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 237 Q C 1.978 177.912 176.000 -0.110 0.000 0.970 237 Q CA 1.153 56.916 55.803 -0.068 0.000 0.855 237 Q CB -0.175 28.566 28.738 0.004 0.000 0.911 237 Q HN 0.545 nan 8.270 nan 0.000 0.438 238 M N -0.636 118.885 119.600 -0.131 0.000 2.159 238 M HA -0.123 4.357 4.480 0.001 0.000 0.263 238 M C 1.278 177.302 176.300 -0.460 0.000 1.063 238 M CA 1.344 56.498 55.300 -0.243 0.000 1.110 238 M CB -0.528 31.943 32.600 -0.215 0.000 1.374 238 M HN 0.164 nan 8.290 nan 0.000 0.411 239 F N -0.507 119.185 119.950 -0.431 0.000 2.749 239 F HA 0.057 4.585 4.527 0.001 0.000 0.300 239 F C 0.692 176.280 175.800 -0.354 0.000 1.103 239 F CA -0.644 57.057 58.000 -0.498 0.000 1.342 239 F CB -0.073 38.299 39.000 -1.046 0.000 1.098 239 F HN 0.072 nan 8.300 nan 0.000 0.586 240 D N -0.142 120.166 120.400 -0.154 0.000 2.458 240 D HA 0.307 4.948 4.640 0.001 0.000 0.243 240 D C 1.205 177.477 176.300 -0.048 0.000 1.146 240 D CA 1.568 55.522 54.000 -0.077 0.000 0.877 240 D CB 0.661 41.422 40.800 -0.064 0.000 1.176 240 D HN 0.374 nan 8.370 nan 0.000 0.461 241 G N 2.772 111.562 108.800 -0.015 0.000 2.179 241 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 241 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 241 G C 0.791 175.689 174.900 -0.003 0.000 0.977 241 G CA 0.412 45.506 45.100 -0.011 0.000 0.641 241 G HN 0.519 nan 8.290 nan 0.000 0.533 242 L N 0.203 121.435 121.223 0.015 0.000 2.769 242 L HA 0.251 4.592 4.340 0.001 0.000 0.240 242 L C 1.686 178.592 176.870 0.060 0.000 1.163 242 L CA -0.077 54.784 54.840 0.035 0.000 0.962 242 L CB 0.186 42.275 42.059 0.050 0.000 1.258 242 L HN -0.059 nan 8.230 nan 0.000 0.513 243 D N 1.465 121.896 120.400 0.052 0.000 2.149 243 D HA -0.213 4.428 4.640 0.001 0.000 0.194 243 D C 0.674 176.994 176.300 0.033 0.000 1.001 243 D CA 1.662 55.691 54.000 0.047 0.000 0.849 243 D CB 0.041 40.861 40.800 0.033 0.000 0.939 243 D HN 0.381 nan 8.370 nan 0.000 0.449 244 D N -0.724 119.690 120.400 0.024 0.000 2.501 244 D HA 0.065 4.706 4.640 0.001 0.000 0.226 244 D C -0.502 175.808 176.300 0.016 0.000 1.198 244 D CA -0.105 53.905 54.000 0.017 0.000 0.830 244 D CB 0.512 41.318 40.800 0.010 0.000 1.014 244 D HN -0.071 nan 8.370 nan 0.000 0.496 245 D N 0.340 120.755 120.400 0.024 0.000 2.441 245 D HA 0.295 4.936 4.640 0.001 0.000 0.287 245 D C 1.029 177.349 176.300 0.033 0.000 1.198 245 D CA -0.500 53.512 54.000 0.020 0.000 0.894 245 D CB 0.564 41.369 40.800 0.010 0.000 1.070 245 D HN 0.027 nan 8.370 nan 0.000 0.499 246 A N 2.325 125.163 122.820 0.031 0.000 1.972 246 A HA -0.103 4.218 4.320 0.001 0.000 0.219 246 A C 2.015 179.622 177.584 0.038 0.000 1.169 246 A CA 2.145 54.205 52.037 0.040 0.000 0.635 246 A CB -0.510 18.506 19.000 0.027 0.000 0.810 246 A HN 0.505 nan 8.150 nan 0.000 0.446 247 E N -0.775 119.438 120.200 0.021 0.000 2.031 247 E HA -0.171 4.179 4.350 0.001 0.000 0.193 247 E C 2.045 178.652 176.600 0.012 0.000 0.994 247 E CA 1.973 58.381 56.400 0.013 0.000 0.800 247 E CB -1.680 28.021 29.700 0.003 0.000 0.752 247 E HN 0.593 nan 8.360 nan 0.000 0.447 248 T N 0.098 114.653 114.554 0.003 0.000 2.788 248 T HA -0.100 4.250 4.350 0.001 0.000 0.268 248 T C 2.142 176.831 174.700 -0.017 0.000 1.044 248 T CA 1.089 63.177 62.100 -0.019 0.000 1.139 248 T CB -0.194 68.653 68.868 -0.035 0.000 0.867 248 T HN 0.382 nan 8.240 nan 0.000 0.454 249 R N 0.942 121.469 120.500 0.045 0.000 2.081 249 R HA -0.057 4.284 4.340 0.001 0.000 0.235 249 R C 2.582 178.984 176.300 0.169 0.000 1.131 249 R CA 1.233 57.427 56.100 0.158 0.000 0.960 249 R CB -0.224 30.233 30.300 0.262 0.000 0.856 249 R HN 0.335 nan 8.270 nan 0.000 0.436 250 K N 1.170 121.634 120.400 0.106 0.000 2.057 250 K HA -0.119 4.202 4.320 0.001 0.000 0.207 250 K C 2.113 178.751 176.600 0.065 0.000 1.049 250 K CA 1.135 57.477 56.287 0.092 0.000 0.931 250 K CB -0.019 32.515 32.500 0.056 0.000 0.714 250 K HN 0.126 nan 8.250 nan 0.000 0.440 251 L N 0.541 121.779 121.223 0.025 0.000 2.056 251 L HA -0.161 4.180 4.340 0.001 0.000 0.207 251 L C 2.451 179.313 176.870 -0.012 0.000 1.078 251 L CA 0.818 55.660 54.840 0.004 0.000 0.749 251 L CB -0.422 41.627 42.059 -0.016 0.000 0.901 251 L HN 0.029 nan 8.230 nan 0.000 0.433 252 V N 0.322 120.196 119.914 -0.067 0.000 2.343 252 V HA -0.195 3.926 4.120 0.001 0.000 0.247 252 V C 2.616 178.678 176.094 -0.054 0.000 1.051 252 V CA 2.028 64.232 62.300 -0.159 0.000 1.036 252 V CB -1.106 30.454 31.823 -0.438 0.000 0.654 252 V HN 0.566 nan 8.190 nan 0.000 0.451 253 G N -0.614 108.244 108.800 0.098 0.000 2.408 253 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 253 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 253 G C 1.753 176.773 174.900 0.199 0.000 1.150 253 G CA 0.959 46.239 45.100 0.300 0.000 0.776 253 G HN 0.596 nan 8.290 nan 0.000 0.542 254 A N 0.999 123.896 122.820 0.129 0.000 1.898 254 A HA -0.100 4.221 4.320 0.001 0.000 0.216 254 A C 2.149 179.791 177.584 0.096 0.000 1.181 254 A CA 1.787 53.887 52.037 0.105 0.000 0.620 254 A CB -0.659 18.382 19.000 0.069 0.000 0.819 254 A HN 0.489 nan 8.150 nan 0.000 0.442 255 N N 0.018 118.761 118.700 0.072 0.000 2.069 255 N HA -0.160 4.580 4.740 0.001 0.000 0.191 255 N C 1.812 177.381 175.510 0.099 0.000 1.031 255 N CA 1.716 54.800 53.050 0.057 0.000 0.852 255 N CB -0.209 38.288 38.487 0.017 0.000 1.018 255 N HN 0.528 nan 8.380 nan 0.000 0.423 256 I N 1.214 121.879 120.570 0.158 0.000 2.179 256 I HA -0.240 3.931 4.170 0.001 0.000 0.242 256 I C 2.595 178.862 176.117 0.250 0.000 1.088 256 I CA 1.244 62.700 61.300 0.261 0.000 1.357 256 I CB -0.357 37.870 38.000 0.380 0.000 1.051 256 I HN 0.199 nan 8.210 nan 0.000 0.409 257 A N 0.355 123.311 122.820 0.225 0.000 1.930 257 A HA -0.201 4.120 4.320 0.001 0.000 0.217 257 A C 2.338 180.002 177.584 0.134 0.000 1.175 257 A CA 1.534 53.687 52.037 0.194 0.000 0.627 257 A CB -0.546 18.573 19.000 0.199 0.000 0.815 257 A HN 0.340 nan 8.150 nan 0.000 0.443 258 M N -0.953 118.710 119.600 0.106 0.000 2.175 258 M HA -0.134 4.346 4.480 0.001 0.000 0.264 258 M C 1.820 178.156 176.300 0.060 0.000 1.063 258 M CA 1.630 56.968 55.300 0.063 0.000 1.119 258 M CB -0.374 32.256 32.600 0.050 0.000 1.377 258 M HN 0.334 nan 8.290 nan 0.000 0.415 259 D N 0.413 120.861 120.400 0.080 0.000 2.097 259 D HA -0.128 4.513 4.640 0.001 0.000 0.195 259 D C 1.960 178.325 176.300 0.107 0.000 0.989 259 D CA 1.376 55.421 54.000 0.074 0.000 0.827 259 D CB -0.022 40.816 40.800 0.064 0.000 0.966 259 D HN 0.283 nan 8.370 nan 0.000 0.456 260 M N -0.029 119.660 119.600 0.148 0.000 2.080 260 M HA -0.163 4.318 4.480 0.001 0.000 0.260 260 M C 2.351 178.744 176.300 0.154 0.000 1.068 260 M CA 1.362 56.768 55.300 0.177 0.000 1.109 260 M CB -0.287 32.419 32.600 0.178 0.000 1.342 260 M HN 0.041 nan 8.290 nan 0.000 0.405 261 V N -1.843 118.121 119.914 0.084 0.000 2.809 261 V HA -0.156 3.965 4.120 0.001 0.000 0.256 261 V C 2.031 178.154 176.094 0.049 0.000 1.080 261 V CA 1.721 64.034 62.300 0.022 0.000 1.102 261 V CB -0.985 30.644 31.823 -0.323 0.000 0.705 261 V HN 0.440 nan 8.190 nan 0.000 0.475 262 K N 0.610 121.040 120.400 0.049 0.000 2.057 262 K HA -0.003 4.317 4.320 0.001 0.000 0.206 262 K C 2.052 178.710 176.600 0.096 0.000 1.050 262 K CA 2.004 58.323 56.287 0.054 0.000 0.935 262 K CB -0.292 32.232 32.500 0.040 0.000 0.715 262 K HN 0.556 nan 8.250 nan 0.000 0.439 263 I N 1.044 121.683 120.570 0.116 0.000 2.252 263 I HA -0.267 3.903 4.170 0.001 0.000 0.245 263 I C 2.151 178.367 176.117 0.165 0.000 1.102 263 I CA 0.968 62.347 61.300 0.131 0.000 1.385 263 I CB -0.197 37.888 38.000 0.141 0.000 1.064 263 I HN 0.173 nan 8.210 nan 0.000 0.414 264 L N -0.113 121.238 121.223 0.213 0.000 2.046 264 L HA -0.228 4.113 4.340 0.001 0.000 0.208 264 L C 2.775 179.793 176.870 0.247 0.000 1.077 264 L CA 1.483 56.467 54.840 0.240 0.000 0.747 264 L CB -0.606 41.633 42.059 0.300 0.000 0.896 264 L HN 0.252 nan 8.230 nan 0.000 0.432 265 S N -0.150 115.731 115.700 0.302 0.000 2.370 265 S HA -0.239 4.231 4.470 0.001 0.000 0.226 265 S C 2.183 176.873 174.600 0.151 0.000 1.033 265 S CA 1.394 59.749 58.200 0.259 0.000 1.011 265 S CB -0.139 63.176 63.200 0.192 0.000 0.852 265 S HN 0.237 nan 8.310 nan 0.000 0.457 266 R N 1.447 122.021 120.500 0.124 0.000 2.148 266 R HA 0.103 4.444 4.340 0.001 0.000 0.227 266 R C 1.522 177.875 176.300 0.088 0.000 1.103 266 R CA 1.298 57.452 56.100 0.091 0.000 0.983 266 R CB -0.535 29.813 30.300 0.079 0.000 0.874 266 R HN 0.351 nan 8.270 nan 0.000 0.451 267 E N -0.747 119.517 120.200 0.108 0.000 2.494 267 E HA 0.137 4.488 4.350 0.001 0.000 0.193 267 E C 0.689 177.341 176.600 0.086 0.000 1.074 267 E CA 0.668 57.127 56.400 0.098 0.000 0.867 267 E CB 0.228 30.005 29.700 0.128 0.000 0.924 267 E HN 0.521 nan 8.360 nan 0.000 0.502 268 G N 0.449 109.299 108.800 0.083 0.000 2.176 268 G HA2 -0.273 3.687 3.960 0.001 0.000 0.232 268 G HA3 -0.273 3.687 3.960 0.001 0.000 0.232 268 G C 0.442 175.372 174.900 0.049 0.000 0.986 268 G CA 0.182 45.319 45.100 0.062 0.000 0.643 268 G HN 0.188 nan 8.290 nan 0.000 0.522 269 V N 0.964 120.908 119.914 0.049 0.000 2.521 269 V HA 0.343 4.464 4.120 0.001 0.000 0.286 269 V C 1.188 177.251 176.094 -0.051 0.000 1.034 269 V CA 1.031 63.283 62.300 -0.078 0.000 1.045 269 V CB 1.358 33.031 31.823 -0.250 0.000 0.974 269 V HN 0.362 nan 8.190 nan 0.000 0.480 270 K N 2.485 122.832 120.400 -0.087 0.000 2.469 270 K HA 0.296 4.617 4.320 0.001 0.000 0.204 270 K C -0.516 176.085 176.600 0.001 0.000 1.047 270 K CA -0.166 56.143 56.287 0.036 0.000 1.072 270 K CB 0.659 33.185 32.500 0.044 0.000 0.863 270 K HN 0.675 nan 8.250 nan 0.000 0.530 271 D N 0.179 120.430 120.400 -0.248 0.000 2.896 271 D HA 0.312 4.953 4.640 0.001 0.000 0.241 271 D C -1.052 174.935 176.300 -0.522 0.000 1.188 271 D CA -0.352 53.534 54.000 -0.190 0.000 0.879 271 D CB 1.695 42.423 40.800 -0.120 0.000 1.553 271 D HN -0.163 nan 8.370 nan 0.000 0.515 272 F N 0.684 120.540 119.950 -0.157 0.000 2.569 272 F HA 0.229 4.757 4.527 0.001 0.000 0.312 272 F C -0.082 175.456 175.800 -0.437 0.000 1.109 272 F CA -0.848 56.945 58.000 -0.346 0.000 0.919 272 F CB 1.882 40.618 39.000 -0.440 0.000 1.211 272 F HN 0.283 nan 8.300 nan 0.000 0.446 273 H N 2.714 121.484 119.070 -0.501 0.000 2.511 273 H HA 0.574 5.130 4.556 0.001 0.000 0.328 273 H C -1.620 173.257 175.328 -0.751 0.000 1.044 273 H CA -0.973 54.757 56.048 -0.530 0.000 1.212 273 H CB 0.715 30.239 29.762 -0.397 0.000 1.428 273 H HN 0.386 nan 8.280 nan 0.000 0.483 274 F N 4.808 124.322 119.950 -0.726 0.000 2.415 274 F HA 0.211 4.738 4.527 0.001 0.000 0.348 274 F C -0.608 174.863 175.800 -0.549 0.000 1.119 274 F CA -0.705 56.998 58.000 -0.496 0.000 1.069 274 F CB 0.679 39.603 39.000 -0.126 0.000 1.124 274 F HN 0.556 nan 8.300 nan 0.000 0.472 275 Y N 1.812 122.089 120.300 -0.039 0.000 2.636 275 Y HA 0.113 4.664 4.550 0.001 0.000 0.341 275 Y C 1.775 177.688 175.900 0.022 0.000 1.169 275 Y CA -0.824 57.258 58.100 -0.031 0.000 1.498 275 Y CB -0.147 38.325 38.460 0.020 0.000 1.362 275 Y HN 0.686 nan 8.280 nan 0.000 0.494 276 T N -1.794 112.800 114.554 0.065 0.000 2.995 276 T HA -0.087 4.263 4.350 0.001 0.000 0.269 276 T C 1.132 175.893 174.700 0.102 0.000 1.091 276 T CA 0.421 62.539 62.100 0.030 0.000 1.128 276 T CB -0.340 68.432 68.868 -0.159 0.000 0.891 276 T HN 0.684 nan 8.240 nan 0.000 0.492 277 L N 0.668 122.007 121.223 0.194 0.000 3.843 277 L HA -0.294 4.046 4.340 0.001 0.000 0.411 277 L C 0.365 177.368 176.870 0.222 0.000 1.205 277 L CA 0.453 55.521 54.840 0.380 0.000 0.945 277 L CB -2.497 39.752 42.059 0.317 0.000 1.929 277 L HN 0.432 nan 8.230 nan 0.000 0.934 278 N N -3.853 114.869 118.700 0.036 0.000 2.909 278 N HA -0.179 4.561 4.740 0.001 0.000 0.242 278 N C 0.432 175.939 175.510 -0.006 0.000 0.975 278 N CA 1.840 54.864 53.050 -0.043 0.000 0.921 278 N CB -0.795 37.428 38.487 -0.440 0.000 1.112 278 N HN 0.790 nan 8.380 nan 0.000 0.581 279 R N 0.308 120.822 120.500 0.024 0.000 2.532 279 R HA 0.904 5.245 4.340 0.001 0.000 0.295 279 R C 1.163 177.451 176.300 -0.019 0.000 0.968 279 R CA 0.188 56.289 56.100 0.001 0.000 0.916 279 R CB 0.910 31.222 30.300 0.020 0.000 1.124 279 R HN 0.232 nan 8.270 nan 0.000 0.463 280 A N 0.139 122.929 122.820 -0.051 0.000 2.035 280 A HA 0.065 4.386 4.320 0.001 0.000 0.208 280 A C 1.889 179.437 177.584 -0.059 0.000 1.206 280 A CA 1.022 53.006 52.037 -0.088 0.000 0.773 280 A CB -0.123 18.806 19.000 -0.118 0.000 0.878 280 A HN 0.955 nan 8.150 nan 0.000 0.469 281 E N 0.116 120.282 120.200 -0.057 0.000 2.068 281 E HA -0.292 4.059 4.350 0.001 0.000 0.207 281 E C 1.967 178.576 176.600 0.015 0.000 1.032 281 E CA 2.169 58.546 56.400 -0.038 0.000 0.839 281 E CB -0.246 29.431 29.700 -0.039 0.000 0.758 281 E HN 0.647 nan 8.360 nan 0.000 0.457 282 M N -0.100 119.507 119.600 0.012 0.000 2.077 282 M HA -0.134 4.346 4.480 0.001 0.000 0.261 282 M C 2.605 178.896 176.300 -0.015 0.000 1.070 282 M CA 1.420 56.736 55.300 0.026 0.000 1.125 282 M CB -0.154 32.479 32.600 0.055 0.000 1.339 282 M HN 0.031 nan 8.290 nan 0.000 0.409 283 S N -0.393 115.264 115.700 -0.072 0.000 2.382 283 S HA -0.181 4.289 4.470 0.001 0.000 0.228 283 S C 1.732 176.160 174.600 -0.286 0.000 1.027 283 S CA 1.190 59.218 58.200 -0.286 0.000 0.991 283 S CB -0.513 62.523 63.200 -0.274 0.000 0.823 283 S HN 0.428 nan 8.310 nan 0.000 0.469 284 Y N 2.120 122.272 120.300 -0.246 0.000 2.181 284 Y HA -0.160 4.391 4.550 0.001 0.000 0.288 284 Y C 2.409 178.247 175.900 -0.103 0.000 1.146 284 Y CA 1.222 59.214 58.100 -0.180 0.000 1.164 284 Y CB -0.564 37.804 38.460 -0.153 0.000 0.982 284 Y HN 0.237 nan 8.280 nan 0.000 0.515 285 A N 0.085 122.969 122.820 0.106 0.000 1.930 285 A HA -0.126 4.194 4.320 0.001 0.000 0.217 285 A C 2.202 179.790 177.584 0.007 0.000 1.175 285 A CA 1.737 53.818 52.037 0.074 0.000 0.627 285 A CB -1.035 18.005 19.000 0.068 0.000 0.815 285 A HN 0.564 nan 8.150 nan 0.000 0.443 286 I N -0.644 119.889 120.570 -0.061 0.000 2.226 286 I HA -0.321 3.849 4.170 0.001 0.000 0.245 286 I C 2.450 178.484 176.117 -0.138 0.000 1.100 286 I CA 1.061 62.319 61.300 -0.071 0.000 1.374 286 I CB -0.449 37.530 38.000 -0.034 0.000 1.057 286 I HN 0.364 nan 8.210 nan 0.000 0.413 287 C N -0.218 118.927 119.300 -0.258 0.000 2.425 287 C HA -0.215 4.246 4.460 0.001 0.000 0.277 287 C C 2.815 177.695 174.990 -0.184 0.000 1.280 287 C CA 1.264 60.138 59.018 -0.239 0.000 1.744 287 C CB -1.345 26.232 27.740 -0.271 0.000 1.989 287 C HN 0.557 nan 8.230 nan 0.000 0.491 288 H N 1.516 120.432 119.070 -0.257 0.000 2.319 288 H HA -0.160 4.396 4.556 0.001 0.000 0.299 288 H C 2.345 177.605 175.328 -0.113 0.000 1.092 288 H CA 2.627 58.560 56.048 -0.191 0.000 1.302 288 H CB -0.287 29.390 29.762 -0.142 0.000 1.373 288 H HN 0.554 nan 8.280 nan 0.000 0.497 289 T N -1.595 112.919 114.554 -0.067 0.000 2.881 289 T HA -0.114 4.236 4.350 0.001 0.000 0.270 289 T C 1.904 176.521 174.700 -0.139 0.000 1.068 289 T CA 1.338 63.385 62.100 -0.089 0.000 1.131 289 T CB -0.436 68.422 68.868 -0.017 0.000 0.871 289 T HN 0.347 nan 8.240 nan 0.000 0.479 290 L N 0.655 121.784 121.223 -0.156 0.000 2.591 290 L HA 0.350 4.691 4.340 0.001 0.000 0.228 290 L C 2.054 178.846 176.870 -0.129 0.000 1.133 290 L CA 0.427 55.180 54.840 -0.145 0.000 0.880 290 L CB -0.481 41.466 42.059 -0.185 0.000 1.033 290 L HN 0.629 nan 8.230 nan 0.000 0.450 291 G N -0.153 108.533 108.800 -0.192 0.000 2.159 291 G HA2 -0.253 3.707 3.960 0.001 0.000 0.256 291 G HA3 -0.253 3.707 3.960 0.001 0.000 0.256 291 G C 0.260 175.074 174.900 -0.143 0.000 0.977 291 G CA 0.078 45.071 45.100 -0.178 0.000 0.652 291 G HN 0.116 nan 8.290 nan 0.000 0.531 292 V N 2.024 121.852 119.914 -0.144 0.000 2.338 292 V HA 0.544 4.665 4.120 0.001 0.000 0.255 292 V C 0.800 176.807 176.094 -0.145 0.000 1.082 292 V CA 0.026 62.262 62.300 -0.105 0.000 0.951 292 V CB 0.224 31.998 31.823 -0.081 0.000 1.102 292 V HN 0.455 nan 8.190 nan 0.000 0.489 293 R N 4.851 125.291 120.500 -0.099 0.000 2.867 293 R HA 0.650 4.990 4.340 0.001 0.000 0.268 293 R C -2.426 173.867 176.300 -0.012 0.000 1.014 293 R CA -1.680 54.379 56.100 -0.068 0.000 0.946 293 R CB 1.537 31.826 30.300 -0.018 0.000 1.208 293 R HN 0.429 nan 8.270 nan 0.000 0.477 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.139 63.100 0.065 0.000 0.800 294 P CB 0.000 31.771 31.700 0.119 0.000 0.726