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 3fsu_1_E DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFQFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYXX XXXXXXXTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLP PXXXXXEMYA SDLVTLLKEV ADFDISVAAY DATA SEQUENCE PEVHPEAKSA QADLLNLKRK VDAGANRAIT QFFFDVESYL RFRDRCVSAG DATA SEQUENCE IDVEIIPGIL PVSNFKQAKK LADMTNVRIP 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 0.000 175.798 175.800 -0.003 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 3 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 4 F N -0.609 119.385 119.950 0.073 0.000 2.095 4 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 4 F C 2.407 178.244 175.800 0.062 0.000 1.104 4 F CA 2.977 61.007 58.000 0.048 0.000 1.232 4 F CB -1.336 37.673 39.000 0.014 0.000 0.987 4 F HN 0.617 nan 8.300 nan 0.000 0.475 5 H N -1.179 117.929 119.070 0.064 0.000 2.387 5 H HA 0.130 4.685 4.556 -0.002 0.000 0.299 5 H C 2.668 178.025 175.328 0.048 0.000 1.099 5 H CA 2.445 58.520 56.048 0.046 0.000 1.315 5 H CB -1.170 28.614 29.762 0.037 0.000 1.380 5 H HN 0.841 nan 8.280 nan 0.000 0.513 6 A N -0.040 122.826 122.820 0.076 0.000 1.873 6 A HA -0.053 4.266 4.320 -0.002 0.000 0.215 6 A C 2.804 180.417 177.584 0.049 0.000 1.186 6 A CA 2.214 54.282 52.037 0.052 0.000 0.616 6 A CB -1.136 17.893 19.000 0.048 0.000 0.823 6 A HN 0.695 nan 8.150 nan 0.000 0.442 7 S N -1.100 114.646 115.700 0.077 0.000 2.370 7 S HA -0.210 4.259 4.470 -0.002 0.000 0.226 7 S C 2.382 177.006 174.600 0.040 0.000 1.033 7 S CA 2.277 60.514 58.200 0.061 0.000 1.011 7 S CB -0.592 62.654 63.200 0.075 0.000 0.852 7 S HN 0.824 nan 8.310 nan 0.000 0.457 8 Q N 1.383 121.205 119.800 0.037 0.000 2.124 8 Q HA -0.032 4.307 4.340 -0.002 0.000 0.202 8 Q C 2.180 178.193 176.000 0.022 0.000 0.977 8 Q CA 1.837 57.656 55.803 0.027 0.000 0.850 8 Q CB -0.969 27.783 28.738 0.024 0.000 0.901 8 Q HN 0.816 nan 8.270 nan 0.000 0.429 9 R N 0.009 120.520 120.500 0.019 0.000 2.075 9 R HA -0.143 4.196 4.340 -0.002 0.000 0.232 9 R C 1.534 177.841 176.300 0.011 0.000 1.126 9 R CA 1.680 57.787 56.100 0.011 0.000 0.963 9 R CB -0.281 30.022 30.300 0.005 0.000 0.858 9 R HN 0.527 nan 8.270 nan 0.000 0.435 10 D N 0.547 120.955 120.400 0.014 0.000 2.117 10 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 10 D C 1.760 178.068 176.300 0.013 0.000 0.987 10 D CA 1.593 55.600 54.000 0.012 0.000 0.829 10 D CB -0.256 40.552 40.800 0.013 0.000 0.961 10 D HN 0.409 nan 8.370 nan 0.000 0.460 11 A N 0.692 123.523 122.820 0.018 0.000 1.902 11 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 11 A C 2.169 179.763 177.584 0.018 0.000 1.181 11 A CA 0.891 52.939 52.037 0.018 0.000 0.623 11 A CB -0.684 18.328 19.000 0.020 0.000 0.818 11 A HN 0.207 nan 8.150 nan 0.000 0.443 12 L N 0.332 121.566 121.223 0.019 0.000 2.046 12 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 12 L C 1.819 178.699 176.870 0.016 0.000 1.077 12 L CA 2.061 56.913 54.840 0.021 0.000 0.747 12 L CB -0.746 41.326 42.059 0.022 0.000 0.896 12 L HN 0.324 nan 8.230 nan 0.000 0.432 13 N N -0.831 117.876 118.700 0.011 0.000 2.188 13 N HA -0.192 4.547 4.740 -0.002 0.000 0.184 13 N C 1.803 177.315 175.510 0.004 0.000 1.018 13 N CA 1.086 54.140 53.050 0.006 0.000 0.858 13 N CB -0.223 38.266 38.487 0.004 0.000 0.989 13 N HN 0.406 nan 8.380 nan 0.000 0.426 14 Q N 0.520 120.324 119.800 0.007 0.000 2.123 14 Q HA 0.045 4.383 4.340 -0.002 0.000 0.199 14 Q C 2.029 178.032 176.000 0.006 0.000 0.966 14 Q CA 1.288 57.094 55.803 0.005 0.000 0.845 14 Q CB -0.602 28.140 28.738 0.007 0.000 0.907 14 Q HN 0.212 nan 8.270 nan 0.000 0.439 15 S N -0.736 114.971 115.700 0.012 0.000 2.370 15 S HA -0.132 4.336 4.470 -0.002 0.000 0.226 15 S C 1.732 176.340 174.600 0.014 0.000 1.033 15 S CA 1.239 59.449 58.200 0.016 0.000 1.011 15 S CB -0.416 62.798 63.200 0.024 0.000 0.852 15 S HN 0.476 nan 8.310 nan 0.000 0.457 16 L N 1.841 123.070 121.223 0.010 0.000 2.056 16 L HA 0.154 4.493 4.340 -0.002 0.000 0.207 16 L C 2.481 179.341 176.870 -0.016 0.000 1.078 16 L CA 2.022 56.863 54.840 0.001 0.000 0.749 16 L CB -1.159 40.898 42.059 -0.004 0.000 0.901 16 L HN 0.322 nan 8.230 nan 0.000 0.433 17 A N -0.962 121.848 122.820 -0.017 0.000 2.024 17 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 17 A C 2.069 179.640 177.584 -0.022 0.000 1.164 17 A CA 1.832 53.853 52.037 -0.027 0.000 0.643 17 A CB -0.550 18.439 19.000 -0.018 0.000 0.806 17 A HN 0.654 nan 8.150 nan 0.000 0.451 18 E N -0.300 119.895 120.200 -0.009 0.000 2.479 18 E HA 0.023 4.372 4.350 -0.002 0.000 0.193 18 E C 1.548 178.148 176.600 0.000 0.000 1.049 18 E CA 0.615 57.013 56.400 -0.004 0.000 0.870 18 E CB 0.144 29.846 29.700 0.003 0.000 0.944 18 E HN 0.618 nan 8.360 nan 0.000 0.492 19 V N -1.206 118.709 119.914 0.000 0.000 3.406 19 V HA -0.037 4.082 4.120 -0.002 0.000 0.263 19 V C 1.076 177.170 176.094 -0.001 0.000 1.172 19 V CA 0.017 62.323 62.300 0.011 0.000 1.140 19 V CB -0.608 31.233 31.823 0.029 0.000 0.784 19 V HN 0.086 nan 8.190 nan 0.000 0.467 20 Q N 1.637 121.424 119.800 -0.021 0.000 2.478 20 Q HA 0.273 4.612 4.340 -0.002 0.000 0.323 20 Q C 1.210 177.199 176.000 -0.018 0.000 1.087 20 Q CA 1.371 57.153 55.803 -0.036 0.000 1.056 20 Q CB -0.388 28.319 28.738 -0.053 0.000 1.018 20 Q HN 1.073 nan 8.270 nan 0.000 0.387 21 G N 1.619 110.410 108.800 -0.015 0.000 2.159 21 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.227 21 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.227 21 G C 0.297 175.204 174.900 0.012 0.000 0.986 21 G CA 0.415 45.514 45.100 -0.002 0.000 0.651 21 G HN 0.875 nan 8.290 nan 0.000 0.523 22 Q N -0.641 119.170 119.800 0.019 0.000 2.127 22 Q HA 0.725 5.064 4.340 -0.002 0.000 0.222 22 Q C 0.462 176.491 176.000 0.049 0.000 0.794 22 Q CA 0.461 56.282 55.803 0.030 0.000 1.010 22 Q CB 0.613 29.368 28.738 0.028 0.000 1.170 22 Q HN 0.687 nan 8.270 nan 0.000 0.479 23 I N 2.582 123.187 120.570 0.059 0.000 2.321 23 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 23 I C -0.901 175.268 176.117 0.087 0.000 0.998 23 I CA -1.498 59.866 61.300 0.107 0.000 1.227 23 I CB 1.151 39.234 38.000 0.138 0.000 1.368 23 I HN 0.171 nan 8.210 nan 0.000 0.466 24 N N 5.770 124.520 118.700 0.084 0.000 2.499 24 N HA 0.464 5.202 4.740 -0.002 0.000 0.281 24 N C -0.322 175.213 175.510 0.042 0.000 1.098 24 N CA -0.233 52.844 53.050 0.046 0.000 0.979 24 N CB 1.980 40.487 38.487 0.034 0.000 1.121 24 N HN 0.457 nan 8.380 nan 0.000 0.466 25 V N -1.133 118.746 119.914 -0.059 0.000 2.914 25 V HA 0.916 5.035 4.120 -0.002 0.000 0.314 25 V C -0.198 175.601 176.094 -0.491 0.000 1.084 25 V CA -0.914 61.277 62.300 -0.183 0.000 0.963 25 V CB 1.767 33.480 31.823 -0.182 0.000 1.025 25 V HN 0.689 nan 8.190 nan 0.000 0.432 26 S N 1.932 117.236 115.700 -0.659 0.000 2.569 26 S HA 0.879 5.348 4.470 -0.002 0.000 0.280 26 S C -1.209 172.834 174.600 -0.929 0.000 1.111 26 S CA -0.641 57.016 58.200 -0.905 0.000 0.887 26 S CB 1.731 64.160 63.200 -1.285 0.000 1.095 26 S HN 0.748 nan 8.310 nan 0.000 0.476 27 F N 0.665 120.397 119.950 -0.362 0.000 2.529 27 F HA 0.536 5.062 4.527 -0.002 0.000 0.320 27 F C 0.228 175.617 175.800 -0.684 0.000 1.118 27 F CA -0.700 56.989 58.000 -0.518 0.000 0.915 27 F CB 2.177 40.888 39.000 -0.483 0.000 1.161 27 F HN 0.627 nan 8.300 nan 0.000 0.445 28 Q N 3.521 122.978 119.800 -0.571 0.000 2.271 28 Q HA 0.576 4.915 4.340 -0.002 0.000 0.258 28 Q C -1.722 173.977 176.000 -0.502 0.000 0.936 28 Q CA -0.399 55.201 55.803 -0.338 0.000 0.909 28 Q CB 1.218 29.949 28.738 -0.011 0.000 1.253 28 Q HN 0.636 nan 8.270 nan 0.000 0.440 29 F N 2.740 122.718 119.950 0.048 0.000 2.598 29 F HA 0.603 5.129 4.527 -0.002 0.000 0.327 29 F C -0.398 175.390 175.800 -0.020 0.000 1.057 29 F CA -1.091 56.866 58.000 -0.070 0.000 0.957 29 F CB 1.271 40.151 39.000 -0.199 0.000 1.278 29 F HN 0.513 nan 8.300 nan 0.000 0.484 30 F N -0.799 119.223 119.950 0.120 0.000 2.593 30 F HA 0.823 5.349 4.527 -0.002 0.000 0.320 30 F C -3.218 172.579 175.800 -0.005 0.000 1.060 30 F CA -3.708 54.307 58.000 0.024 0.000 0.940 30 F CB 0.550 39.556 39.000 0.010 0.000 1.268 30 F HN 0.033 nan 8.300 nan 0.000 0.475 31 P HA 0.246 nan 4.420 nan 0.000 0.271 31 P C -2.573 174.823 177.300 0.161 0.000 1.226 31 P CA -0.646 62.512 63.100 0.096 0.000 0.765 31 P CB 0.288 32.062 31.700 0.123 0.000 0.835 32 P HA 0.105 nan 4.420 nan 0.000 0.269 32 P C 0.642 178.012 177.300 0.116 0.000 1.209 32 P CA 0.092 63.213 63.100 0.034 0.000 0.776 32 P CB 0.615 32.281 31.700 -0.057 0.000 0.876 33 R N 0.026 120.611 120.500 0.142 0.000 2.404 33 R HA 0.185 4.524 4.340 -0.002 0.000 0.237 33 R C 0.659 177.003 176.300 0.073 0.000 0.907 33 R CA 0.446 56.608 56.100 0.104 0.000 1.063 33 R CB -0.192 30.170 30.300 0.102 0.000 1.134 33 R HN 0.611 nan 8.270 nan 0.000 0.529 34 T N -5.227 109.368 114.554 0.068 0.000 2.841 34 T HA 0.520 4.869 4.350 -0.002 0.000 0.296 34 T C 1.194 175.921 174.700 0.046 0.000 1.166 34 T CA -0.053 62.077 62.100 0.051 0.000 1.007 34 T CB 1.659 70.555 68.868 0.045 0.000 1.253 34 T HN -0.031 nan 8.240 nan 0.000 0.511 35 S N -0.008 115.716 115.700 0.040 0.000 2.382 35 S HA -0.093 4.376 4.470 -0.002 0.000 0.228 35 S C 1.760 176.382 174.600 0.037 0.000 1.027 35 S CA 1.859 60.084 58.200 0.041 0.000 0.991 35 S CB -0.859 62.360 63.200 0.031 0.000 0.823 35 S HN 0.919 nan 8.310 nan 0.000 0.469 36 E N -0.340 119.877 120.200 0.029 0.000 2.051 36 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 36 E C 1.991 178.599 176.600 0.013 0.000 0.991 36 E CA 1.565 57.977 56.400 0.021 0.000 0.799 36 E CB -0.157 29.555 29.700 0.019 0.000 0.748 36 E HN 0.592 nan 8.360 nan 0.000 0.449 37 M N 1.069 120.678 119.600 0.015 0.000 2.229 37 M HA -0.095 4.384 4.480 -0.002 0.000 0.264 37 M C 1.819 178.082 176.300 -0.061 0.000 1.063 37 M CA 1.642 56.932 55.300 -0.016 0.000 1.114 37 M CB -0.095 32.519 32.600 0.022 0.000 1.387 37 M HN 0.065 nan 8.290 nan 0.000 0.420 38 E N 0.186 120.384 120.200 -0.003 0.000 2.038 38 E HA -0.230 4.119 4.350 -0.002 0.000 0.195 38 E C 2.150 178.815 176.600 0.108 0.000 1.000 38 E CA 2.843 59.271 56.400 0.047 0.000 0.803 38 E CB -0.525 29.253 29.700 0.129 0.000 0.750 38 E HN 0.675 nan 8.360 nan 0.000 0.448 39 Q N -0.329 119.527 119.800 0.093 0.000 2.050 39 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 39 Q C 2.482 178.501 176.000 0.032 0.000 0.980 39 Q CA 2.299 58.160 55.803 0.096 0.000 0.840 39 Q CB -1.617 27.150 28.738 0.048 0.000 0.898 39 Q HN 0.453 nan 8.270 nan 0.000 0.424 40 T N 0.951 115.488 114.554 -0.028 0.000 2.720 40 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 40 T C 1.945 176.555 174.700 -0.150 0.000 1.037 40 T CA 1.461 63.518 62.100 -0.072 0.000 1.144 40 T CB -0.380 68.447 68.868 -0.069 0.000 0.864 40 T HN 0.462 nan 8.240 nan 0.000 0.444 41 L N -0.198 120.870 121.223 -0.259 0.000 1.994 41 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 41 L C 2.001 178.541 176.870 -0.549 0.000 1.071 41 L CA 1.690 56.224 54.840 -0.509 0.000 0.745 41 L CB -0.857 40.754 42.059 -0.748 0.000 0.892 41 L HN 0.395 nan 8.230 nan 0.000 0.431 42 W N -0.216 120.959 121.300 -0.208 0.000 2.402 42 W HA -0.109 4.549 4.660 -0.002 0.000 0.286 42 W C 2.390 178.813 176.519 -0.161 0.000 1.221 42 W CA 0.654 57.885 57.345 -0.190 0.000 1.257 42 W CB -0.564 28.817 29.460 -0.132 0.000 1.120 42 W HN 0.230 nan 8.180 nan 0.000 0.551 43 N N 0.172 118.898 118.700 0.044 0.000 2.084 43 N HA -0.159 4.580 4.740 -0.002 0.000 0.190 43 N C 1.733 177.199 175.510 -0.074 0.000 1.030 43 N CA 1.955 54.997 53.050 -0.014 0.000 0.849 43 N CB -1.061 37.408 38.487 -0.031 0.000 1.012 43 N HN -0.042 nan 8.380 nan 0.000 0.423 44 S N 1.049 116.672 115.700 -0.129 0.000 2.370 44 S HA -0.024 4.445 4.470 -0.002 0.000 0.226 44 S C 2.102 176.606 174.600 -0.159 0.000 1.033 44 S CA 0.688 58.805 58.200 -0.140 0.000 1.011 44 S CB -0.274 62.853 63.200 -0.120 0.000 0.852 44 S HN 0.274 nan 8.310 nan 0.000 0.457 45 I N 1.734 122.135 120.570 -0.282 0.000 2.163 45 I HA -0.230 3.939 4.170 -0.002 0.000 0.243 45 I C 2.060 178.148 176.117 -0.049 0.000 1.085 45 I CA 1.272 62.418 61.300 -0.256 0.000 1.347 45 I CB -0.461 37.332 38.000 -0.346 0.000 1.044 45 I HN 0.194 nan 8.210 nan 0.000 0.408 46 D N 0.323 120.717 120.400 -0.010 0.000 2.117 46 D HA -0.195 4.444 4.640 -0.002 0.000 0.197 46 D C 2.182 178.487 176.300 0.008 0.000 0.987 46 D CA 1.137 55.149 54.000 0.021 0.000 0.829 46 D CB -0.248 40.566 40.800 0.023 0.000 0.961 46 D HN 0.311 nan 8.370 nan 0.000 0.460 47 R N 0.519 121.001 120.500 -0.030 0.000 2.066 47 R HA -0.012 4.327 4.340 -0.002 0.000 0.232 47 R C 2.318 178.647 176.300 0.048 0.000 1.131 47 R CA 0.819 56.899 56.100 -0.035 0.000 0.955 47 R CB -0.315 29.903 30.300 -0.137 0.000 0.851 47 R HN 0.135 nan 8.270 nan 0.000 0.432 48 L N 1.172 122.378 121.223 -0.029 0.000 2.217 48 L HA -0.054 4.285 4.340 -0.002 0.000 0.211 48 L C 2.548 179.449 176.870 0.053 0.000 1.107 48 L CA 1.147 55.916 54.840 -0.119 0.000 0.783 48 L CB -0.330 41.406 42.059 -0.538 0.000 0.919 48 L HN 0.379 nan 8.230 nan 0.000 0.442 49 S N -0.607 115.148 115.700 0.091 0.000 2.419 49 S HA -0.183 4.286 4.470 -0.002 0.000 0.233 49 S C 2.113 176.793 174.600 0.133 0.000 1.016 49 S CA 1.136 59.422 58.200 0.142 0.000 0.974 49 S CB -0.628 62.642 63.200 0.116 0.000 0.786 49 S HN 0.545 nan 8.310 nan 0.000 0.492 50 S N 1.988 117.760 115.700 0.120 0.000 2.469 50 S HA 0.108 4.577 4.470 -0.002 0.000 0.238 50 S C 1.580 176.246 174.600 0.110 0.000 0.998 50 S CA 0.681 58.950 58.200 0.115 0.000 0.957 50 S CB -0.832 62.446 63.200 0.130 0.000 0.764 50 S HN 0.596 nan 8.310 nan 0.000 0.514 51 L N 0.208 121.506 121.223 0.126 0.000 2.591 51 L HA 0.268 4.607 4.340 -0.002 0.000 0.228 51 L C 0.361 177.302 176.870 0.117 0.000 1.133 51 L CA -0.041 54.859 54.840 0.099 0.000 0.880 51 L CB -0.603 41.526 42.059 0.116 0.000 1.033 51 L HN 0.223 nan 8.230 nan 0.000 0.450 52 K N 0.022 120.504 120.400 0.136 0.000 3.393 52 K HA -0.133 4.186 4.320 -0.002 0.000 0.272 52 K C -2.192 174.473 176.600 0.108 0.000 1.004 52 K CA -0.248 56.108 56.287 0.117 0.000 0.764 52 K CB -1.424 31.125 32.500 0.081 0.000 1.373 52 K HN 0.254 nan 8.250 nan 0.000 0.458 53 P HA -0.050 nan 4.420 nan 0.000 0.269 53 P C 0.869 178.192 177.300 0.038 0.000 1.215 53 P CA 0.423 63.536 63.100 0.021 0.000 0.780 53 P CB 0.805 32.529 31.700 0.040 0.000 0.898 54 K N 2.254 122.648 120.400 -0.010 0.000 2.097 54 K HA -0.026 4.293 4.320 -0.002 0.000 0.206 54 K C 0.984 177.760 176.600 0.293 0.000 1.049 54 K CA 1.744 58.106 56.287 0.125 0.000 0.933 54 K CB -0.843 31.751 32.500 0.157 0.000 0.717 54 K HN 0.763 nan 8.250 nan 0.000 0.442 55 F N -3.577 116.443 119.950 0.116 0.000 2.773 55 F HA 0.542 5.068 4.527 -0.001 0.000 0.314 55 F C -0.870 175.040 175.800 0.182 0.000 1.160 55 F CA -1.589 56.515 58.000 0.173 0.000 0.920 55 F CB 1.092 40.239 39.000 0.244 0.000 1.323 55 F HN 0.076 nan 8.300 nan 0.000 0.457 56 V N -0.164 119.978 119.914 0.379 0.000 3.001 56 V HA 0.967 5.086 4.120 -0.002 0.000 0.314 56 V C -0.643 175.730 176.094 0.465 0.000 1.099 56 V CA -0.294 62.205 62.300 0.331 0.000 0.989 56 V CB 1.095 33.206 31.823 0.480 0.000 1.040 56 V HN 1.495 nan 8.190 nan 0.000 0.434 57 S N 1.243 117.184 115.700 0.402 0.000 2.599 57 S HA 0.909 5.378 4.470 -0.002 0.000 0.287 57 S C -1.046 173.710 174.600 0.259 0.000 1.105 57 S CA -0.744 57.694 58.200 0.396 0.000 0.899 57 S CB 1.864 65.428 63.200 0.608 0.000 1.100 57 S HN 1.302 nan 8.310 nan 0.000 0.482 58 V N 2.468 122.466 119.914 0.141 0.000 2.483 58 V HA 0.545 4.664 4.120 -0.002 0.000 0.297 58 V C 0.624 176.566 176.094 -0.254 0.000 1.027 58 V CA -0.506 61.801 62.300 0.012 0.000 0.855 58 V CB 1.602 33.478 31.823 0.088 0.000 0.995 58 V HN 1.188 nan 8.190 nan 0.000 0.424 59 T N 1.201 115.547 114.554 -0.347 0.000 2.802 59 T HA 0.638 4.987 4.350 -0.002 0.000 0.305 59 T C -0.222 174.465 174.700 -0.021 0.000 1.053 59 T CA 0.649 62.542 62.100 -0.345 0.000 1.058 59 T CB 0.742 69.546 68.868 -0.107 0.000 0.988 59 T HN 1.192 nan 8.240 nan 0.000 0.539 71 H N 0.950 120.145 119.070 0.208 0.000 2.387 71 H HA 0.074 4.629 4.556 -0.002 0.000 0.299 71 H C 2.571 178.015 175.328 0.194 0.000 1.099 71 H CA 2.904 59.101 56.048 0.248 0.000 1.315 71 H CB -0.755 29.082 29.762 0.125 0.000 1.380 71 H HN 0.395 nan 8.280 nan 0.000 0.513 72 S N -0.514 115.277 115.700 0.152 0.000 2.345 72 S HA -0.073 4.396 4.470 -0.002 0.000 0.220 72 S C 2.306 177.027 174.600 0.202 0.000 1.031 72 S CA 1.109 59.399 58.200 0.150 0.000 0.996 72 S CB -0.438 62.838 63.200 0.127 0.000 0.882 72 S HN 0.547 nan 8.310 nan 0.000 0.445 73 I N 2.557 123.251 120.570 0.208 0.000 2.151 73 I HA -0.187 3.982 4.170 -0.002 0.000 0.243 73 I C 2.332 178.587 176.117 0.230 0.000 1.080 73 I CA 1.323 62.761 61.300 0.231 0.000 1.339 73 I CB -1.382 36.654 38.000 0.059 0.000 1.039 73 I HN 0.353 nan 8.210 nan 0.000 0.409 74 I N 1.298 121.982 120.570 0.189 0.000 2.151 74 I HA -0.339 3.830 4.170 -0.002 0.000 0.243 74 I C 2.969 179.208 176.117 0.203 0.000 1.080 74 I CA 2.284 63.698 61.300 0.190 0.000 1.339 74 I CB -1.492 36.625 38.000 0.195 0.000 1.039 74 I HN 0.292 nan 8.210 nan 0.000 0.409 75 K N 0.906 121.426 120.400 0.200 0.000 2.025 75 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 75 K C 2.328 179.022 176.600 0.156 0.000 1.049 75 K CA 1.447 57.833 56.287 0.165 0.000 0.933 75 K CB -1.774 30.807 32.500 0.135 0.000 0.714 75 K HN 0.497 nan 8.250 nan 0.000 0.438 76 G N 0.936 109.854 108.800 0.196 0.000 2.440 76 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 76 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 76 G C 1.807 176.853 174.900 0.243 0.000 1.154 76 G CA 1.138 46.334 45.100 0.158 0.000 0.767 76 G HN 0.516 nan 8.290 nan 0.000 0.552 77 I N 1.296 122.089 120.570 0.373 0.000 2.202 77 I HA -0.092 4.077 4.170 -0.002 0.000 0.242 77 I C 3.422 179.658 176.117 0.198 0.000 1.091 77 I CA 1.644 63.130 61.300 0.309 0.000 1.368 77 I CB -0.291 37.837 38.000 0.213 0.000 1.058 77 I HN 0.310 nan 8.210 nan 0.000 0.410 78 K N 0.310 120.813 120.400 0.173 0.000 2.057 78 K HA -0.230 4.089 4.320 -0.002 0.000 0.207 78 K C 1.659 178.323 176.600 0.106 0.000 1.049 78 K CA 2.165 58.536 56.287 0.140 0.000 0.931 78 K CB -1.021 31.561 32.500 0.136 0.000 0.714 78 K HN 0.339 nan 8.250 nan 0.000 0.440 79 D N -0.594 119.859 120.400 0.088 0.000 2.149 79 D HA -0.067 4.572 4.640 -0.002 0.000 0.201 79 D C 2.015 178.337 176.300 0.037 0.000 0.972 79 D CA 0.940 54.970 54.000 0.050 0.000 0.835 79 D CB -0.115 40.699 40.800 0.024 0.000 0.966 79 D HN 0.486 nan 8.370 nan 0.000 0.476 80 R N 0.087 120.614 120.500 0.044 0.000 2.153 80 R HA -0.063 4.276 4.340 -0.002 0.000 0.218 80 R C 1.563 177.899 176.300 0.060 0.000 1.072 80 R CA 1.670 57.787 56.100 0.028 0.000 0.990 80 R CB 0.219 30.534 30.300 0.024 0.000 0.889 80 R HN 0.319 nan 8.270 nan 0.000 0.452 81 T N -6.183 108.426 114.554 0.090 0.000 2.980 81 T HA 0.220 4.568 4.350 -0.002 0.000 0.252 81 T C 1.161 175.919 174.700 0.097 0.000 0.962 81 T CA 0.502 62.660 62.100 0.097 0.000 0.932 81 T CB 0.888 69.831 68.868 0.124 0.000 1.188 81 T HN 0.252 nan 8.240 nan 0.000 0.500 82 G N 1.945 110.805 108.800 0.101 0.000 2.148 82 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.254 82 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.254 82 G C -0.074 174.896 174.900 0.118 0.000 0.981 82 G CA 0.368 45.527 45.100 0.098 0.000 0.670 82 G HN 0.700 nan 8.290 nan 0.000 0.528 83 L N 0.360 121.668 121.223 0.143 0.000 2.395 83 L HA 0.402 4.741 4.340 -0.002 0.000 0.269 83 L C 1.115 178.100 176.870 0.190 0.000 1.133 83 L CA -0.619 54.324 54.840 0.171 0.000 0.812 83 L CB 0.891 43.070 42.059 0.201 0.000 1.125 83 L HN 0.346 nan 8.230 nan 0.000 0.452 84 E N 2.164 122.492 120.200 0.214 0.000 2.406 84 E HA 0.232 4.581 4.350 -0.002 0.000 0.258 84 E C -0.790 175.985 176.600 0.291 0.000 1.043 84 E CA -0.413 56.131 56.400 0.240 0.000 0.929 84 E CB 0.661 30.522 29.700 0.268 0.000 0.969 84 E HN 0.609 nan 8.360 nan 0.000 0.462 85 A N 4.133 127.092 122.820 0.231 0.000 2.273 85 A HA 0.623 4.942 4.320 -0.002 0.000 0.315 85 A C -0.523 177.141 177.584 0.133 0.000 1.256 85 A CA -0.324 51.848 52.037 0.226 0.000 0.851 85 A CB 1.374 20.496 19.000 0.205 0.000 1.172 85 A HN 0.670 nan 8.150 nan 0.000 0.508 86 A N 4.859 127.730 122.820 0.085 0.000 2.249 86 A HA 0.754 5.073 4.320 -0.002 0.000 0.314 86 A C -2.842 174.710 177.584 -0.052 0.000 1.290 86 A CA -1.669 50.274 52.037 -0.156 0.000 0.893 86 A CB 0.230 18.793 19.000 -0.729 0.000 1.165 86 A HN 0.518 nan 8.150 nan 0.000 0.530 87 P HA 0.212 nan 4.420 nan 0.000 0.279 87 P C -0.460 176.851 177.300 0.019 0.000 1.239 87 P CA -0.004 63.054 63.100 -0.071 0.000 0.789 87 P CB 0.415 31.901 31.700 -0.357 0.000 0.933 88 H N 1.245 120.285 119.070 -0.051 0.000 2.562 88 H HA 0.391 4.946 4.556 -0.002 0.000 0.352 88 H C -0.491 174.829 175.328 -0.014 0.000 1.125 88 H CA -0.447 55.586 56.048 -0.024 0.000 1.379 88 H CB 0.933 30.724 29.762 0.048 0.000 1.464 88 H HN 0.268 nan 8.280 nan 0.000 0.563 89 L N 2.525 123.788 121.223 0.068 0.000 2.470 89 L HA 0.237 4.576 4.340 -0.002 0.000 0.268 89 L C -0.257 176.636 176.870 0.039 0.000 0.964 89 L CA -0.385 54.487 54.840 0.053 0.000 0.839 89 L CB 2.037 44.096 42.059 -0.000 0.000 1.276 89 L HN 0.786 nan 8.230 nan 0.000 0.403 90 T N -0.107 114.480 114.554 0.054 0.000 2.942 90 T HA 0.483 4.832 4.350 -0.002 0.000 0.289 90 T C 0.612 175.326 174.700 0.023 0.000 1.044 90 T CA -0.156 61.968 62.100 0.040 0.000 1.023 90 T CB 1.349 70.249 68.868 0.053 0.000 1.123 90 T HN 0.841 nan 8.240 nan 0.000 0.512 91 C N -0.360 118.944 119.300 0.007 0.000 2.881 91 C HA 0.696 5.155 4.460 -0.002 0.000 0.290 91 C C 2.291 177.270 174.990 -0.018 0.000 1.362 91 C CA -0.142 58.872 59.018 -0.007 0.000 1.757 91 C CB -1.967 25.763 27.740 -0.017 0.000 2.265 91 C HN 0.892 nan 8.230 nan 0.000 0.600 92 I N 0.389 120.955 120.570 -0.008 0.000 3.419 92 I HA 0.266 4.435 4.170 -0.002 0.000 0.286 92 I C 1.833 177.946 176.117 -0.006 0.000 1.268 92 I CA 2.009 63.300 61.300 -0.015 0.000 1.414 92 I CB -1.281 36.717 38.000 -0.003 0.000 1.074 92 I HN 0.609 nan 8.210 nan 0.000 0.457 93 D N 0.038 120.441 120.400 0.004 0.000 2.566 93 D HA 0.647 5.286 4.640 -0.002 0.000 0.253 93 D C 1.449 177.752 176.300 0.005 0.000 0.992 93 D CA 0.944 54.950 54.000 0.009 0.000 0.940 93 D CB -0.063 40.750 40.800 0.021 0.000 1.095 93 D HN 1.012 nan 8.370 nan 0.000 0.480 94 A N -1.142 121.682 122.820 0.006 0.000 2.352 94 A HA 0.811 5.130 4.320 -0.002 0.000 0.299 94 A C 0.766 178.349 177.584 -0.002 0.000 1.160 94 A CA 0.564 52.604 52.037 0.004 0.000 0.933 94 A CB 0.554 19.560 19.000 0.010 0.000 1.387 94 A HN 0.822 nan 8.150 nan 0.000 0.487 95 T N -0.819 113.735 114.554 -0.000 0.000 2.934 95 T HA 0.586 4.935 4.350 -0.002 0.000 0.283 95 T C -1.776 172.924 174.700 0.000 0.000 1.005 95 T CA -1.880 60.218 62.100 -0.003 0.000 1.041 95 T CB 0.208 69.075 68.868 -0.002 0.000 1.042 95 T HN 0.220 nan 8.240 nan 0.000 0.505 96 P HA 0.051 nan 4.420 nan 0.000 0.222 96 P C 1.168 178.473 177.300 0.009 0.000 1.142 96 P CA 1.591 64.693 63.100 0.003 0.000 0.788 96 P CB 0.012 31.713 31.700 0.003 0.000 0.767 97 D N -1.034 119.371 120.400 0.008 0.000 2.262 97 D HA 0.002 4.641 4.640 -0.002 0.000 0.212 97 D C 2.049 178.357 176.300 0.012 0.000 0.964 97 D CA 1.065 55.072 54.000 0.011 0.000 0.875 97 D CB -1.107 39.699 40.800 0.009 0.000 0.996 97 D HN 0.253 nan 8.370 nan 0.000 0.497 98 E N 0.322 120.527 120.200 0.009 0.000 2.150 98 E HA 0.076 4.425 4.350 -0.002 0.000 0.193 98 E C 2.151 178.758 176.600 0.012 0.000 0.985 98 E CA 0.862 57.267 56.400 0.009 0.000 0.814 98 E CB -0.782 28.922 29.700 0.006 0.000 0.752 98 E HN 0.621 nan 8.360 nan 0.000 0.466 99 L N -0.526 120.706 121.223 0.014 0.000 2.046 99 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 99 L C 3.375 180.261 176.870 0.026 0.000 1.077 99 L CA 1.885 56.736 54.840 0.019 0.000 0.747 99 L CB -0.606 41.459 42.059 0.011 0.000 0.896 99 L HN 0.496 nan 8.230 nan 0.000 0.432 100 R N -0.030 120.487 120.500 0.029 0.000 2.120 100 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 100 R C 2.173 178.503 176.300 0.050 0.000 1.123 100 R CA 2.034 58.161 56.100 0.045 0.000 0.975 100 R CB -2.169 28.156 30.300 0.041 0.000 0.866 100 R HN 0.565 nan 8.270 nan 0.000 0.446 101 T N 0.102 114.674 114.554 0.030 0.000 2.770 101 T HA 0.246 4.595 4.350 -0.002 0.000 0.263 101 T C 2.480 177.183 174.700 0.005 0.000 1.039 101 T CA 2.826 64.938 62.100 0.020 0.000 1.142 101 T CB -0.528 68.344 68.868 0.007 0.000 0.868 101 T HN 0.721 nan 8.240 nan 0.000 0.435 102 I N 1.339 121.907 120.570 -0.004 0.000 2.394 102 I HA 0.470 4.639 4.170 -0.002 0.000 0.251 102 I C 3.040 179.153 176.117 -0.005 0.000 1.136 102 I CA 1.973 63.242 61.300 -0.051 0.000 1.425 102 I CB -1.680 36.309 38.000 -0.018 0.000 1.079 102 I HN 0.627 nan 8.210 nan 0.000 0.425 103 A N 0.578 123.453 122.820 0.092 0.000 1.854 103 A HA -0.019 4.300 4.320 -0.002 0.000 0.214 103 A C 2.696 180.451 177.584 0.285 0.000 1.192 103 A CA 2.647 54.787 52.037 0.172 0.000 0.611 103 A CB -1.069 17.956 19.000 0.042 0.000 0.832 103 A HN 0.937 nan 8.150 nan 0.000 0.442 104 R N -0.767 119.854 120.500 0.202 0.000 2.127 104 R HA -0.089 4.250 4.340 -0.002 0.000 0.238 104 R C 1.984 178.372 176.300 0.147 0.000 1.134 104 R CA 2.496 58.712 56.100 0.194 0.000 0.975 104 R CB -2.312 28.057 30.300 0.115 0.000 0.865 104 R HN 0.828 nan 8.270 nan 0.000 0.447 105 D N -1.047 119.394 120.400 0.069 0.000 2.178 105 D HA -0.115 4.524 4.640 -0.002 0.000 0.202 105 D C 1.908 178.224 176.300 0.028 0.000 0.974 105 D CA 1.182 55.177 54.000 -0.009 0.000 0.841 105 D CB -0.358 40.367 40.800 -0.126 0.000 0.953 105 D HN 0.665 nan 8.370 nan 0.000 0.478 106 Y N -0.986 119.399 120.300 0.141 0.000 2.109 106 Y HA 0.072 4.621 4.550 -0.002 0.000 0.285 106 Y C 3.224 179.243 175.900 0.198 0.000 1.131 106 Y CA 1.816 60.018 58.100 0.170 0.000 1.121 106 Y CB -1.214 37.357 38.460 0.186 0.000 0.987 106 Y HN 0.532 nan 8.280 nan 0.000 0.495 107 W N 0.035 121.604 121.300 0.449 0.000 2.331 107 W HA -0.208 4.451 4.660 -0.002 0.000 0.291 107 W C 2.288 178.875 176.519 0.113 0.000 1.214 107 W CA 1.721 59.194 57.345 0.213 0.000 1.228 107 W CB -1.916 27.563 29.460 0.032 0.000 1.135 107 W HN 0.298 nan 8.180 nan 0.000 0.537 108 N N 0.869 119.641 118.700 0.121 0.000 2.521 108 N HA 0.068 4.806 4.740 -0.002 0.000 0.188 108 N C 1.174 176.729 175.510 0.076 0.000 1.146 108 N CA 1.461 54.555 53.050 0.073 0.000 0.893 108 N CB -0.705 37.817 38.487 0.058 0.000 0.975 108 N HN 0.607 nan 8.380 nan 0.000 0.451 109 N N -1.512 117.255 118.700 0.111 0.000 2.257 109 N HA 0.279 5.018 4.740 -0.002 0.000 0.200 109 N C 1.222 176.799 175.510 0.111 0.000 1.163 109 N CA 0.933 54.047 53.050 0.107 0.000 0.891 109 N CB 1.254 39.818 38.487 0.129 0.000 1.067 109 N HN 0.487 nan 8.380 nan 0.000 0.497 110 G N -0.085 108.787 108.800 0.120 0.000 2.198 110 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.156 110 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.156 110 G C -0.637 174.344 174.900 0.134 0.000 1.012 110 G CA -0.526 44.637 45.100 0.105 0.000 0.692 110 G HN 0.069 nan 8.290 nan 0.000 0.492 111 I N 1.804 122.489 120.570 0.192 0.000 2.269 111 I HA 0.499 4.668 4.170 -0.002 0.000 0.293 111 I C 1.469 177.742 176.117 0.260 0.000 1.106 111 I CA 0.491 61.920 61.300 0.215 0.000 1.248 111 I CB -0.027 38.131 38.000 0.263 0.000 1.444 111 I HN 0.332 nan 8.210 nan 0.000 0.497 112 R N 4.370 124.986 120.500 0.194 0.000 2.334 112 R HA 0.110 4.449 4.340 -0.002 0.000 0.212 112 R C 0.554 177.049 176.300 0.326 0.000 0.897 112 R CA 0.310 56.508 56.100 0.163 0.000 1.056 112 R CB -0.403 29.915 30.300 0.030 0.000 1.046 112 R HN 0.756 nan 8.270 nan 0.000 0.513 113 H N -0.732 118.416 119.070 0.130 0.000 2.489 113 H HA 0.710 5.265 4.556 -0.002 0.000 0.343 113 H C -1.389 173.899 175.328 -0.068 0.000 1.086 113 H CA -0.806 55.249 56.048 0.011 0.000 1.198 113 H CB 1.272 30.961 29.762 -0.121 0.000 1.490 113 H HN 0.165 nan 8.280 nan 0.000 0.504 114 I N 5.495 126.094 120.570 0.048 0.000 2.569 114 I HA 0.120 4.289 4.170 -0.002 0.000 0.290 114 I C -0.634 175.346 176.117 -0.228 0.000 1.088 114 I CA -1.071 60.090 61.300 -0.232 0.000 1.047 114 I CB 2.394 40.183 38.000 -0.351 0.000 1.237 114 I HN 0.352 nan 8.210 nan 0.000 0.421 115 V N 5.525 125.244 119.914 -0.326 0.000 2.372 115 V HA 0.380 4.498 4.120 -0.002 0.000 0.261 115 V C 0.640 176.590 176.094 -0.240 0.000 1.055 115 V CA -0.438 61.652 62.300 -0.350 0.000 0.930 115 V CB 0.838 32.233 31.823 -0.713 0.000 1.031 115 V HN 0.779 nan 8.190 nan 0.000 0.479 116 A N 7.360 130.087 122.820 -0.155 0.000 2.276 116 A HA 0.827 5.146 4.320 -0.002 0.000 0.300 116 A C -0.536 177.016 177.584 -0.054 0.000 1.235 116 A CA -0.245 51.736 52.037 -0.095 0.000 0.867 116 A CB 0.174 19.129 19.000 -0.075 0.000 1.137 116 A HN 0.790 nan 8.150 nan 0.000 0.527 117 L N 1.671 122.881 121.223 -0.021 0.000 2.350 117 L HA 0.567 4.906 4.340 -0.002 0.000 0.260 117 L C 1.489 178.379 176.870 0.034 0.000 1.015 117 L CA -0.971 53.883 54.840 0.024 0.000 0.821 117 L CB 1.426 43.515 42.059 0.050 0.000 1.370 117 L HN 0.770 nan 8.230 nan 0.000 0.416 118 R N 1.243 121.772 120.500 0.049 0.000 2.093 118 R HA 0.186 4.525 4.340 -0.002 0.000 0.224 118 R C 0.200 176.517 176.300 0.028 0.000 1.101 118 R CA 1.052 57.169 56.100 0.028 0.000 0.979 118 R CB 0.186 30.503 30.300 0.028 0.000 0.877 118 R HN 0.958 nan 8.270 nan 0.000 0.441 119 G N 1.862 110.697 108.800 0.059 0.000 2.784 119 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.686 119 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.686 119 G C -1.321 173.617 174.900 0.064 0.000 1.156 119 G CA -0.376 44.763 45.100 0.064 0.000 0.757 119 G HN 0.234 nan 8.290 nan 0.000 0.642 120 D N 0.296 120.738 120.400 0.070 0.000 2.449 120 D HA 0.280 4.919 4.640 -0.002 0.000 0.236 120 D C 1.179 177.498 176.300 0.032 0.000 1.149 120 D CA 0.432 54.465 54.000 0.055 0.000 0.878 120 D CB 0.724 41.549 40.800 0.041 0.000 1.198 120 D HN 0.462 nan 8.370 nan 0.000 0.446 121 L N 3.715 124.952 121.223 0.023 0.000 2.305 121 L HA 0.300 4.639 4.340 -0.002 0.000 0.281 121 L C -1.573 175.299 176.870 0.002 0.000 1.085 121 L CA -1.670 53.175 54.840 0.008 0.000 0.813 121 L CB 0.507 42.569 42.059 0.004 0.000 1.157 121 L HN 0.203 nan 8.230 nan 0.000 0.436 122 P HA 0.264 nan 4.420 nan 0.000 0.271 122 P C -2.272 175.024 177.300 -0.006 0.000 1.218 122 P CA -0.816 62.282 63.100 -0.003 0.000 0.780 122 P CB -0.272 31.426 31.700 -0.003 0.000 0.901 130 M N -0.011 119.453 119.600 -0.228 0.000 2.367 130 M HA 0.860 5.339 4.480 -0.002 0.000 0.339 130 M C -0.236 175.903 176.300 -0.267 0.000 1.177 130 M CA -0.854 54.340 55.300 -0.177 0.000 1.068 130 M CB 1.290 33.854 32.600 -0.060 0.000 1.602 130 M HN 0.213 nan 8.290 nan 0.000 0.457 131 Y N 0.491 120.779 120.300 -0.020 0.000 2.480 131 Y HA 0.578 5.127 4.550 -0.002 0.000 0.323 131 Y C 1.517 177.402 175.900 -0.024 0.000 1.267 131 Y CA -0.139 57.943 58.100 -0.030 0.000 1.336 131 Y CB 1.272 39.709 38.460 -0.037 0.000 1.361 131 Y HN 0.920 nan 8.280 nan 0.000 0.518 132 A N 0.050 122.966 122.820 0.161 0.000 1.940 132 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 132 A C 2.229 179.851 177.584 0.062 0.000 1.176 132 A CA 2.165 54.248 52.037 0.077 0.000 0.631 132 A CB -1.387 17.651 19.000 0.063 0.000 0.814 132 A HN 0.804 nan 8.150 nan 0.000 0.446 133 S N 0.562 116.308 115.700 0.076 0.000 2.387 133 S HA -0.239 4.230 4.470 -0.002 0.000 0.230 133 S C 1.377 176.005 174.600 0.048 0.000 1.035 133 S CA 1.589 59.816 58.200 0.046 0.000 1.014 133 S CB -0.621 62.595 63.200 0.027 0.000 0.836 133 S HN 0.597 nan 8.310 nan 0.000 0.466 134 D N 1.275 121.718 120.400 0.072 0.000 2.178 134 D HA 0.006 4.645 4.640 -0.002 0.000 0.202 134 D C 1.901 178.218 176.300 0.029 0.000 0.974 134 D CA 0.801 54.832 54.000 0.052 0.000 0.841 134 D CB -0.381 40.454 40.800 0.059 0.000 0.953 134 D HN 0.386 nan 8.370 nan 0.000 0.478 135 L N 0.903 122.140 121.223 0.023 0.000 2.056 135 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 135 L C 2.223 179.089 176.870 -0.006 0.000 1.078 135 L CA 1.157 55.998 54.840 0.003 0.000 0.749 135 L CB -0.412 41.644 42.059 -0.005 0.000 0.901 135 L HN -0.180 nan 8.230 nan 0.000 0.433 136 V N -0.683 119.231 119.914 0.000 0.000 2.295 136 V HA -0.308 3.811 4.120 -0.002 0.000 0.246 136 V C 2.481 178.584 176.094 0.015 0.000 1.049 136 V CA 2.271 64.570 62.300 -0.000 0.000 1.024 136 V CB -1.119 30.706 31.823 0.004 0.000 0.648 136 V HN 0.521 nan 8.190 nan 0.000 0.447 137 T N 0.237 114.803 114.554 0.020 0.000 2.746 137 T HA -0.180 4.168 4.350 -0.002 0.000 0.267 137 T C 1.868 176.587 174.700 0.032 0.000 1.039 137 T CA 1.937 64.052 62.100 0.026 0.000 1.142 137 T CB -0.278 68.604 68.868 0.024 0.000 0.866 137 T HN 0.409 nan 8.240 nan 0.000 0.444 138 L N 1.163 122.402 121.223 0.025 0.000 1.988 138 L HA -0.057 4.282 4.340 -0.002 0.000 0.207 138 L C 2.982 179.877 176.870 0.041 0.000 1.071 138 L CA 1.698 56.555 54.840 0.029 0.000 0.744 138 L CB -0.805 41.264 42.059 0.017 0.000 0.893 138 L HN 0.286 nan 8.230 nan 0.000 0.433 139 L N -0.113 121.120 121.223 0.016 0.000 2.043 139 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 139 L C 2.941 179.908 176.870 0.161 0.000 1.075 139 L CA 3.302 58.146 54.840 0.007 0.000 0.752 139 L CB -2.548 39.429 42.059 -0.137 0.000 0.891 139 L HN 0.546 nan 8.230 nan 0.000 0.432 140 K N 0.045 120.523 120.400 0.129 0.000 2.148 140 K HA 0.034 4.352 4.320 -0.002 0.000 0.204 140 K C 2.253 178.924 176.600 0.119 0.000 1.050 140 K CA 2.086 58.462 56.287 0.148 0.000 0.942 140 K CB -1.557 30.994 32.500 0.086 0.000 0.724 140 K HN 1.042 nan 8.250 nan 0.000 0.446 141 E N 0.377 120.632 120.200 0.093 0.000 2.338 141 E HA 0.057 4.405 4.350 -0.002 0.000 0.197 141 E C 2.098 178.751 176.600 0.087 0.000 1.007 141 E CA 1.336 57.779 56.400 0.072 0.000 0.849 141 E CB -0.665 29.067 29.700 0.054 0.000 0.774 141 E HN 0.411 nan 8.360 nan 0.000 0.506 142 V N -0.794 119.204 119.914 0.140 0.000 2.492 142 V HA 0.558 4.677 4.120 -0.002 0.000 0.241 142 V C 1.160 177.332 176.094 0.130 0.000 1.041 142 V CA 1.226 63.623 62.300 0.162 0.000 1.057 142 V CB 0.443 32.418 31.823 0.254 0.000 0.711 142 V HN 0.802 nan 8.190 nan 0.000 0.468 143 A N -0.706 122.204 122.820 0.150 0.000 2.564 143 A HA 0.535 4.854 4.320 -0.002 0.000 0.291 143 A C -1.513 176.034 177.584 -0.062 0.000 1.102 143 A CA -0.293 51.704 52.037 -0.066 0.000 0.660 143 A CB 0.831 19.615 19.000 -0.360 0.000 1.283 143 A HN 0.073 nan 8.150 nan 0.000 0.430 144 D N 0.720 121.023 120.400 -0.162 0.000 2.688 144 D HA 0.421 5.060 4.640 -0.002 0.000 0.228 144 D C -0.679 175.552 176.300 -0.114 0.000 1.116 144 D CA 0.292 54.239 54.000 -0.087 0.000 1.023 144 D CB -1.007 39.744 40.800 -0.081 0.000 1.100 144 D HN 0.270 nan 8.370 nan 0.000 0.487 145 F N 0.653 120.602 119.950 -0.003 0.000 2.450 145 F HA 0.120 4.646 4.527 -0.002 0.000 0.339 145 F C 1.538 177.316 175.800 -0.037 0.000 1.146 145 F CA -0.161 57.836 58.000 -0.005 0.000 1.267 145 F CB 0.624 39.630 39.000 0.009 0.000 1.178 145 F HN 0.029 nan 8.300 nan 0.000 0.585 146 D N 2.695 123.194 120.400 0.165 0.000 2.343 146 D HA 0.255 4.894 4.640 -0.002 0.000 0.255 146 D C -0.600 175.743 176.300 0.073 0.000 1.187 146 D CA 0.229 54.214 54.000 -0.024 0.000 0.875 146 D CB 0.912 41.533 40.800 -0.299 0.000 1.136 146 D HN 0.147 nan 8.370 nan 0.000 0.469 147 I N 1.880 122.453 120.570 0.005 0.000 2.389 147 I HA 0.106 4.275 4.170 -0.002 0.000 0.288 147 I C 0.100 176.204 176.117 -0.021 0.000 0.999 147 I CA -0.247 61.063 61.300 0.016 0.000 1.129 147 I CB 1.859 39.862 38.000 0.004 0.000 1.288 147 I HN 0.038 nan 8.210 nan 0.000 0.444 148 S N 5.209 120.909 115.700 0.000 0.000 2.475 148 S HA 0.815 5.284 4.470 -0.002 0.000 0.298 148 S C -0.296 174.255 174.600 -0.081 0.000 1.119 148 S CA -0.701 57.474 58.200 -0.040 0.000 1.085 148 S CB 1.685 64.871 63.200 -0.024 0.000 1.028 148 S HN 0.452 nan 8.310 nan 0.000 0.489 149 V N -0.128 119.746 119.914 -0.067 0.000 3.126 149 V HA 1.014 5.133 4.120 -0.002 0.000 0.314 149 V C -0.130 175.924 176.094 -0.067 0.000 1.138 149 V CA -1.459 60.807 62.300 -0.057 0.000 1.034 149 V CB 1.275 33.085 31.823 -0.022 0.000 1.075 149 V HN 0.904 nan 8.190 nan 0.000 0.442 150 A N 1.069 123.852 122.820 -0.061 0.000 2.331 150 A HA 0.935 5.254 4.320 -0.002 0.000 0.283 150 A C 0.222 177.654 177.584 -0.254 0.000 1.142 150 A CA 0.078 52.010 52.037 -0.175 0.000 0.812 150 A CB 0.560 19.473 19.000 -0.145 0.000 1.074 150 A HN 2.200 nan 8.150 nan 0.000 0.497 151 A N 1.236 123.820 122.820 -0.394 0.000 2.384 151 A HA 0.776 5.095 4.320 -0.002 0.000 0.312 151 A C -1.485 175.682 177.584 -0.695 0.000 1.113 151 A CA -0.460 51.408 52.037 -0.281 0.000 0.779 151 A CB 0.873 19.921 19.000 0.079 0.000 1.307 151 A HN 0.833 nan 8.150 nan 0.000 0.436 152 Y N 1.133 121.280 120.300 -0.255 0.000 2.594 152 Y HA 0.349 4.898 4.550 -0.002 0.000 0.338 152 Y C -2.077 173.317 175.900 -0.844 0.000 1.019 152 Y CA -1.787 56.089 58.100 -0.373 0.000 1.306 152 Y CB 1.603 39.968 38.460 -0.159 0.000 1.094 152 Y HN 0.519 nan 8.280 nan 0.000 0.534 153 P HA -0.160 nan 4.420 nan 0.000 0.218 153 P C 0.282 177.289 177.300 -0.489 0.000 1.146 153 P CA 1.601 64.028 63.100 -1.123 0.000 0.813 153 P CB 0.399 31.761 31.700 -0.564 0.000 0.778 154 E N -1.141 118.901 120.200 -0.264 0.000 2.499 154 E HA 0.261 4.610 4.350 -0.002 0.000 0.199 154 E C -0.733 175.813 176.600 -0.089 0.000 1.016 154 E CA -0.313 56.014 56.400 -0.122 0.000 0.933 154 E CB 0.424 30.082 29.700 -0.070 0.000 1.050 154 E HN -0.201 nan 8.360 nan 0.000 0.462 155 V N 1.961 121.819 119.914 -0.092 0.000 3.401 155 V HA -0.236 3.883 4.120 -0.002 0.000 0.488 155 V C 0.051 176.085 176.094 -0.099 0.000 0.682 155 V CA 0.199 62.472 62.300 -0.046 0.000 2.033 155 V CB -0.891 30.911 31.823 -0.034 0.000 2.477 155 V HN 0.617 nan 8.190 nan 0.000 0.503 156 H N 8.514 127.404 119.070 -0.299 0.000 2.928 156 H HA 0.089 4.644 4.556 -0.002 0.000 0.338 156 H C -1.169 173.987 175.328 -0.287 0.000 1.047 156 H CA -0.440 55.276 56.048 -0.555 0.000 1.435 156 H CB 1.770 31.044 29.762 -0.813 0.000 1.428 156 H HN 0.483 nan 8.280 nan 0.000 0.590 157 P HA -0.164 nan 4.420 nan 0.000 0.217 157 P C 0.728 177.942 177.300 -0.143 0.000 1.148 157 P CA 1.383 64.279 63.100 -0.340 0.000 0.828 157 P CB 0.303 31.765 31.700 -0.397 0.000 0.783 158 E N -0.285 119.929 120.200 0.022 0.000 2.230 158 E HA 0.126 4.475 4.350 -0.002 0.000 0.192 158 E C 1.003 177.655 176.600 0.087 0.000 0.987 158 E CA -0.167 56.309 56.400 0.126 0.000 0.841 158 E CB -0.209 29.633 29.700 0.236 0.000 0.783 158 E HN 0.165 nan 8.360 nan 0.000 0.481 159 A N 1.348 124.226 122.820 0.096 0.000 2.561 159 A HA 0.155 4.474 4.320 -0.002 0.000 0.234 159 A C 1.459 179.042 177.584 -0.002 0.000 1.055 159 A CA 0.943 52.989 52.037 0.014 0.000 0.756 159 A CB 0.216 19.216 19.000 0.001 0.000 0.986 159 A HN 0.266 nan 8.150 nan 0.000 0.505 160 K N 0.949 121.341 120.400 -0.014 0.000 2.217 160 K HA 0.233 4.552 4.320 -0.002 0.000 0.202 160 K C 0.910 177.503 176.600 -0.011 0.000 1.051 160 K CA 1.883 58.162 56.287 -0.012 0.000 0.952 160 K CB -0.690 31.800 32.500 -0.017 0.000 0.736 160 K HN 2.091 nan 8.250 nan 0.000 0.453 161 S N -4.478 111.216 115.700 -0.010 0.000 2.611 161 S HA 0.617 5.085 4.470 -0.002 0.000 0.268 161 S C 1.089 175.693 174.600 0.006 0.000 1.156 161 S CA -0.110 58.088 58.200 -0.003 0.000 0.817 161 S CB 1.142 64.339 63.200 -0.004 0.000 1.122 161 S HN 0.697 nan 8.310 nan 0.000 0.466 162 A N 0.740 123.569 122.820 0.015 0.000 1.908 162 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 162 A C 2.123 179.737 177.584 0.050 0.000 1.181 162 A CA 2.382 54.443 52.037 0.039 0.000 0.627 162 A CB -1.295 17.732 19.000 0.044 0.000 0.818 162 A HN 0.878 nan 8.150 nan 0.000 0.445 163 Q N -0.282 119.533 119.800 0.026 0.000 2.079 163 Q HA -0.001 4.338 4.340 -0.002 0.000 0.200 163 Q C 2.056 178.061 176.000 0.008 0.000 0.974 163 Q CA 2.032 57.845 55.803 0.017 0.000 0.840 163 Q CB -0.602 28.137 28.738 0.001 0.000 0.898 163 Q HN 0.563 nan 8.270 nan 0.000 0.430 164 A N 0.162 122.980 122.820 -0.002 0.000 1.902 164 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 164 A C 1.950 179.522 177.584 -0.019 0.000 1.181 164 A CA 1.919 53.944 52.037 -0.022 0.000 0.623 164 A CB -0.899 18.081 19.000 -0.033 0.000 0.818 164 A HN 0.516 nan 8.150 nan 0.000 0.443 165 D N -0.857 119.547 120.400 0.008 0.000 2.144 165 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 165 D C 1.776 178.126 176.300 0.084 0.000 0.978 165 D CA 0.990 55.008 54.000 0.030 0.000 0.833 165 D CB -0.169 40.662 40.800 0.052 0.000 0.961 165 D HN 0.252 nan 8.370 nan 0.000 0.470 166 L N 0.195 121.481 121.223 0.105 0.000 2.017 166 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 166 L C 2.128 179.019 176.870 0.035 0.000 1.073 166 L CA 1.482 56.389 54.840 0.112 0.000 0.745 166 L CB -0.487 41.619 42.059 0.078 0.000 0.894 166 L HN 0.125 nan 8.230 nan 0.000 0.432 167 L N -0.382 120.844 121.223 0.005 0.000 2.131 167 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 167 L C 2.342 179.197 176.870 -0.024 0.000 1.092 167 L CA 1.472 56.301 54.840 -0.019 0.000 0.759 167 L CB -0.771 41.271 42.059 -0.029 0.000 0.903 167 L HN 0.461 nan 8.230 nan 0.000 0.435 168 N N 0.635 119.319 118.700 -0.027 0.000 2.069 168 N HA -0.242 4.497 4.740 -0.002 0.000 0.191 168 N C 1.782 177.289 175.510 -0.004 0.000 1.031 168 N CA 1.273 54.297 53.050 -0.042 0.000 0.852 168 N CB -0.173 38.270 38.487 -0.072 0.000 1.018 168 N HN 0.143 nan 8.380 nan 0.000 0.423 169 L N 1.039 122.285 121.223 0.039 0.000 2.012 169 L HA -0.098 4.241 4.340 -0.002 0.000 0.210 169 L C 2.445 179.322 176.870 0.011 0.000 1.073 169 L CA 2.668 57.539 54.840 0.053 0.000 0.748 169 L CB -1.381 40.745 42.059 0.111 0.000 0.891 169 L HN 0.314 nan 8.230 nan 0.000 0.431 170 K N -0.147 120.249 120.400 -0.007 0.000 2.044 170 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 170 K C 2.265 178.852 176.600 -0.021 0.000 1.049 170 K CA 2.049 58.321 56.287 -0.025 0.000 0.927 170 K CB -1.035 31.445 32.500 -0.034 0.000 0.713 170 K HN 0.563 nan 8.250 nan 0.000 0.443 171 R N 0.167 120.654 120.500 -0.021 0.000 2.091 171 R HA -0.104 4.235 4.340 -0.002 0.000 0.238 171 R C 2.638 178.931 176.300 -0.011 0.000 1.136 171 R CA 1.809 57.897 56.100 -0.021 0.000 0.959 171 R CB -0.172 30.110 30.300 -0.031 0.000 0.856 171 R HN 0.520 nan 8.270 nan 0.000 0.437 172 K N 0.073 120.469 120.400 -0.006 0.000 2.103 172 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 172 K C 2.100 178.697 176.600 -0.005 0.000 1.052 172 K CA 1.097 57.384 56.287 0.000 0.000 0.945 172 K CB -0.019 32.487 32.500 0.010 0.000 0.722 172 K HN 0.016 nan 8.250 nan 0.000 0.443 173 V N 2.202 122.110 119.914 -0.011 0.000 2.379 173 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 173 V C 1.530 177.614 176.094 -0.017 0.000 1.044 173 V CA 1.816 64.106 62.300 -0.018 0.000 1.036 173 V CB -0.401 31.407 31.823 -0.025 0.000 0.664 173 V HN 0.233 nan 8.190 nan 0.000 0.453 174 D N 0.547 120.937 120.400 -0.016 0.000 2.263 174 D HA -0.076 4.562 4.640 -0.002 0.000 0.208 174 D C 2.079 178.374 176.300 -0.008 0.000 0.971 174 D CA 1.425 55.416 54.000 -0.015 0.000 0.867 174 D CB -0.135 40.656 40.800 -0.016 0.000 0.929 174 D HN 0.465 nan 8.370 nan 0.000 0.492 175 A N -0.506 122.312 122.820 -0.004 0.000 2.067 175 A HA 0.355 4.674 4.320 -0.002 0.000 0.217 175 A C 1.835 179.423 177.584 0.007 0.000 1.156 175 A CA 1.525 53.564 52.037 0.003 0.000 0.683 175 A CB 0.192 19.196 19.000 0.007 0.000 0.808 175 A HN 0.301 nan 8.150 nan 0.000 0.455 176 G N -2.845 105.956 108.800 0.001 0.000 2.870 176 G HA2 0.300 4.259 3.960 -0.002 0.000 0.216 176 G HA3 0.300 4.259 3.960 -0.002 0.000 0.216 176 G C 0.282 175.180 174.900 -0.004 0.000 0.973 176 G CA 0.019 45.122 45.100 0.004 0.000 0.807 176 G HN 1.207 nan 8.290 nan 0.000 0.573 177 A N 1.036 123.850 122.820 -0.011 0.000 2.492 177 A HA 0.521 4.840 4.320 -0.002 0.000 0.254 177 A C 1.143 178.707 177.584 -0.034 0.000 1.091 177 A CA 0.822 52.845 52.037 -0.022 0.000 0.768 177 A CB 0.127 19.114 19.000 -0.022 0.000 1.028 177 A HN 0.740 nan 8.150 nan 0.000 0.498 178 N N 1.840 120.509 118.700 -0.052 0.000 2.236 178 N HA 0.088 4.826 4.740 -0.002 0.000 0.196 178 N C 0.100 175.569 175.510 -0.069 0.000 1.114 178 N CA 0.136 53.149 53.050 -0.062 0.000 0.859 178 N CB 0.388 38.831 38.487 -0.074 0.000 0.982 178 N HN 0.621 nan 8.380 nan 0.000 0.493 179 R N -0.158 120.301 120.500 -0.069 0.000 2.673 179 R HA 0.746 5.085 4.340 -0.002 0.000 0.281 179 R C -1.410 174.865 176.300 -0.041 0.000 0.991 179 R CA -0.793 55.274 56.100 -0.055 0.000 0.896 179 R CB 2.278 32.538 30.300 -0.067 0.000 1.201 179 R HN 0.117 nan 8.270 nan 0.000 0.457 180 A N 3.668 126.473 122.820 -0.025 0.000 2.342 180 A HA 0.687 5.006 4.320 -0.002 0.000 0.323 180 A C -0.562 177.012 177.584 -0.017 0.000 1.125 180 A CA -0.658 51.369 52.037 -0.017 0.000 0.785 180 A CB 0.729 19.738 19.000 0.015 0.000 1.221 180 A HN 0.646 nan 8.150 nan 0.000 0.463 181 I N 2.054 122.594 120.570 -0.051 0.000 2.433 181 I HA 0.338 4.507 4.170 -0.002 0.000 0.292 181 I C 0.701 176.800 176.117 -0.031 0.000 1.001 181 I CA -0.505 60.759 61.300 -0.060 0.000 1.119 181 I CB 2.437 40.327 38.000 -0.185 0.000 1.289 181 I HN 0.778 nan 8.210 nan 0.000 0.438 182 T N 1.938 116.524 114.554 0.053 0.000 2.910 182 T HA 0.251 4.600 4.350 -0.002 0.000 0.293 182 T C -0.038 174.712 174.700 0.084 0.000 1.015 182 T CA -0.642 61.483 62.100 0.042 0.000 1.094 182 T CB 1.422 70.423 68.868 0.222 0.000 0.968 182 T HN 0.510 nan 8.240 nan 0.000 0.521 183 Q N 1.584 121.310 119.800 -0.123 0.000 2.394 183 Q HA 0.211 4.550 4.340 -0.002 0.000 0.303 183 Q C -0.223 175.822 176.000 0.075 0.000 1.117 183 Q CA -0.147 55.605 55.803 -0.085 0.000 0.966 183 Q CB -0.210 28.418 28.738 -0.183 0.000 1.275 183 Q HN 0.659 nan 8.270 nan 0.000 0.429 184 F N 2.085 122.086 119.950 0.085 0.000 2.490 184 F HA 0.513 5.039 4.527 -0.002 0.000 0.336 184 F C -0.244 175.459 175.800 -0.162 0.000 1.178 184 F CA -0.948 57.002 58.000 -0.083 0.000 1.301 184 F CB 0.135 39.020 39.000 -0.192 0.000 1.175 184 F HN 0.384 nan 8.300 nan 0.000 0.593 185 F N -1.223 118.576 119.950 -0.251 0.000 2.686 185 F HA 0.672 5.198 4.527 -0.002 0.000 0.311 185 F C -1.199 174.270 175.800 -0.551 0.000 1.128 185 F CA -1.728 56.075 58.000 -0.328 0.000 0.946 185 F CB 0.964 39.907 39.000 -0.094 0.000 1.336 185 F HN 0.424 nan 8.300 nan 0.000 0.457 186 F N -1.172 119.014 119.950 0.394 0.000 2.784 186 F HA 0.220 4.746 4.527 -0.002 0.000 0.323 186 F C 0.414 176.481 175.800 0.446 0.000 1.085 186 F CA -0.249 57.939 58.000 0.314 0.000 1.196 186 F CB 0.580 39.691 39.000 0.184 0.000 1.053 186 F HN 0.436 nan 8.300 nan 0.000 0.578 187 D N 1.299 122.045 120.400 0.577 0.000 2.411 187 D HA 0.168 4.807 4.640 -0.002 0.000 0.225 187 D C 1.159 177.734 176.300 0.457 0.000 1.156 187 D CA 0.282 54.566 54.000 0.474 0.000 0.874 187 D CB 1.514 42.505 40.800 0.319 0.000 1.034 187 D HN -0.053 nan 8.370 nan 0.000 0.502 188 V N 3.401 123.594 119.914 0.465 0.000 2.490 188 V HA -0.197 3.922 4.120 -0.002 0.000 0.250 188 V C 2.380 178.629 176.094 0.258 0.000 1.061 188 V CA 1.509 64.062 62.300 0.421 0.000 1.064 188 V CB -0.386 31.658 31.823 0.369 0.000 0.670 188 V HN 0.465 nan 8.190 nan 0.000 0.461 189 E N -0.374 119.953 120.200 0.210 0.000 2.153 189 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 189 E C 2.442 179.092 176.600 0.085 0.000 0.988 189 E CA 1.246 57.728 56.400 0.137 0.000 0.811 189 E CB -0.471 29.306 29.700 0.127 0.000 0.746 189 E HN 0.786 nan 8.360 nan 0.000 0.466 190 S N -0.280 115.468 115.700 0.081 0.000 2.368 190 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 190 S C 1.720 176.277 174.600 -0.071 0.000 1.030 190 S CA 1.468 59.676 58.200 0.014 0.000 0.999 190 S CB -0.459 62.752 63.200 0.020 0.000 0.844 190 S HN 0.628 nan 8.310 nan 0.000 0.459 191 Y N 2.278 122.377 120.300 -0.336 0.000 2.145 191 Y HA -0.079 4.470 4.550 -0.002 0.000 0.286 191 Y C 1.864 177.687 175.900 -0.129 0.000 1.145 191 Y CA 1.322 59.140 58.100 -0.470 0.000 1.148 191 Y CB -0.479 37.333 38.460 -1.081 0.000 0.981 191 Y HN 0.125 nan 8.280 nan 0.000 0.507 192 L N 0.103 121.265 121.223 -0.103 0.000 2.046 192 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 192 L C 3.039 179.812 176.870 -0.162 0.000 1.077 192 L CA 1.776 56.540 54.840 -0.128 0.000 0.747 192 L CB -1.039 41.056 42.059 0.060 0.000 0.896 192 L HN 0.276 nan 8.230 nan 0.000 0.432 193 R N -0.035 120.418 120.500 -0.077 0.000 2.096 193 R HA -0.229 4.110 4.340 -0.002 0.000 0.235 193 R C 1.961 178.217 176.300 -0.073 0.000 1.127 193 R CA 1.835 57.902 56.100 -0.054 0.000 0.968 193 R CB -1.865 28.434 30.300 -0.003 0.000 0.861 193 R HN 0.404 nan 8.270 nan 0.000 0.440 194 F N 1.289 121.096 119.950 -0.239 0.000 2.134 194 F HA -0.054 4.472 4.527 -0.002 0.000 0.299 194 F C 2.522 178.146 175.800 -0.294 0.000 1.097 194 F CA 1.794 59.648 58.000 -0.244 0.000 1.264 194 F CB -0.222 38.625 39.000 -0.256 0.000 1.001 194 F HN 0.209 nan 8.300 nan 0.000 0.479 195 R N 0.277 120.469 120.500 -0.512 0.000 2.105 195 R HA -0.173 4.166 4.340 -0.002 0.000 0.239 195 R C 1.824 177.891 176.300 -0.388 0.000 1.135 195 R CA 2.070 57.841 56.100 -0.549 0.000 0.967 195 R CB -0.529 29.427 30.300 -0.573 0.000 0.861 195 R HN 0.261 nan 8.270 nan 0.000 0.442 196 D N 0.056 120.285 120.400 -0.286 0.000 2.097 196 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 196 D C 2.005 178.178 176.300 -0.212 0.000 0.984 196 D CA 1.093 54.975 54.000 -0.197 0.000 0.826 196 D CB -0.167 40.555 40.800 -0.129 0.000 0.973 196 D HN 0.261 nan 8.370 nan 0.000 0.460 197 R N 0.062 120.416 120.500 -0.243 0.000 2.120 197 R HA -0.078 4.261 4.340 -0.002 0.000 0.234 197 R C 2.464 178.586 176.300 -0.297 0.000 1.123 197 R CA 0.797 56.761 56.100 -0.226 0.000 0.975 197 R CB -0.456 29.738 30.300 -0.177 0.000 0.866 197 R HN 0.234 nan 8.270 nan 0.000 0.446 198 C N -0.424 118.595 119.300 -0.467 0.000 2.432 198 C HA -0.079 4.380 4.460 -0.002 0.000 0.277 198 C C 2.678 177.518 174.990 -0.249 0.000 1.249 198 C CA 0.560 59.324 59.018 -0.423 0.000 1.725 198 C CB -0.785 26.624 27.740 -0.552 0.000 2.028 198 C HN 0.372 nan 8.230 nan 0.000 0.477 199 V N 0.981 120.764 119.914 -0.219 0.000 2.407 199 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 199 V C 2.387 178.410 176.094 -0.119 0.000 1.055 199 V CA 2.574 64.786 62.300 -0.147 0.000 1.049 199 V CB -0.495 31.253 31.823 -0.126 0.000 0.662 199 V HN 0.627 nan 8.190 nan 0.000 0.455 200 S N 0.560 116.186 115.700 -0.124 0.000 2.419 200 S HA -0.061 4.408 4.470 -0.002 0.000 0.233 200 S C 1.855 176.402 174.600 -0.087 0.000 1.016 200 S CA 1.290 59.434 58.200 -0.094 0.000 0.974 200 S CB -0.397 62.749 63.200 -0.090 0.000 0.786 200 S HN 0.811 nan 8.310 nan 0.000 0.492 201 A N 0.237 122.993 122.820 -0.107 0.000 2.251 201 A HA 0.524 4.843 4.320 -0.002 0.000 0.209 201 A C 1.540 179.076 177.584 -0.080 0.000 1.187 201 A CA 0.592 52.575 52.037 -0.090 0.000 0.823 201 A CB -0.688 18.250 19.000 -0.103 0.000 0.846 201 A HN 0.841 nan 8.150 nan 0.000 0.486 202 G N -0.529 108.221 108.800 -0.083 0.000 2.137 202 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.237 202 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.237 202 G C 0.034 174.891 174.900 -0.071 0.000 1.002 202 G CA 0.225 45.284 45.100 -0.069 0.000 0.702 202 G HN 0.488 nan 8.290 nan 0.000 0.515 203 I N 1.733 122.249 120.570 -0.091 0.000 2.337 203 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 203 I C 0.864 176.930 176.117 -0.084 0.000 1.046 203 I CA -0.097 61.151 61.300 -0.088 0.000 1.324 203 I CB 0.976 38.909 38.000 -0.112 0.000 1.409 203 I HN 0.242 nan 8.210 nan 0.000 0.494 204 D N 5.869 126.230 120.400 -0.065 0.000 2.388 204 D HA 0.035 4.674 4.640 -0.002 0.000 0.221 204 D C 0.238 176.506 176.300 -0.053 0.000 1.133 204 D CA -0.099 53.867 54.000 -0.058 0.000 0.831 204 D CB -0.104 40.668 40.800 -0.047 0.000 0.962 204 D HN 0.229 nan 8.370 nan 0.000 0.502 205 V N -2.445 117.435 119.914 -0.056 0.000 2.834 205 V HA 0.571 4.690 4.120 -0.002 0.000 0.313 205 V C 0.178 176.242 176.094 -0.051 0.000 1.060 205 V CA -1.264 61.006 62.300 -0.049 0.000 0.989 205 V CB 1.514 33.310 31.823 -0.044 0.000 1.041 205 V HN -0.068 nan 8.190 nan 0.000 0.459 206 E N 2.236 122.412 120.200 -0.040 0.000 2.383 206 E HA 0.257 4.606 4.350 -0.002 0.000 0.264 206 E C -0.535 176.056 176.600 -0.014 0.000 1.050 206 E CA -0.384 55.997 56.400 -0.033 0.000 0.896 206 E CB 0.728 30.410 29.700 -0.030 0.000 0.982 206 E HN 0.613 nan 8.360 nan 0.000 0.424 207 I N 6.152 126.728 120.570 0.011 0.000 2.313 207 I HA 0.203 4.372 4.170 -0.002 0.000 0.286 207 I C -0.088 176.127 176.117 0.162 0.000 1.091 207 I CA -0.401 60.950 61.300 0.085 0.000 1.216 207 I CB -0.547 37.494 38.000 0.068 0.000 1.434 207 I HN 0.532 nan 8.210 nan 0.000 0.487 208 I N 7.857 128.466 120.570 0.065 0.000 2.471 208 I HA 0.131 4.300 4.170 -0.002 0.000 0.286 208 I C -1.971 174.146 176.117 -0.000 0.000 1.079 208 I CA -1.507 59.780 61.300 -0.021 0.000 1.398 208 I CB 0.520 38.489 38.000 -0.051 0.000 1.403 208 I HN 0.175 nan 8.210 nan 0.000 0.530 209 P HA 0.088 nan 4.420 nan 0.000 0.271 209 P C 0.014 177.253 177.300 -0.102 0.000 1.226 209 P CA -0.187 62.874 63.100 -0.065 0.000 0.765 209 P CB 0.664 32.212 31.700 -0.254 0.000 0.835 210 G N 4.743 113.541 108.800 -0.003 0.000 2.338 210 G HA2 0.420 4.379 3.960 -0.002 0.000 0.295 210 G HA3 0.420 4.379 3.960 -0.002 0.000 0.295 210 G C -0.415 174.384 174.900 -0.168 0.000 1.132 210 G CA -0.307 44.701 45.100 -0.153 0.000 0.922 210 G HN 0.381 nan 8.290 nan 0.000 0.427 211 I N 3.178 123.513 120.570 -0.392 0.000 2.336 211 I HA 0.237 4.406 4.170 -0.002 0.000 0.292 211 I C -0.459 175.669 176.117 0.018 0.000 0.991 211 I CA -0.900 60.237 61.300 -0.272 0.000 1.227 211 I CB 1.556 39.303 38.000 -0.422 0.000 1.366 211 I HN 0.252 nan 8.210 nan 0.000 0.466 212 L N 10.040 131.316 121.223 0.089 0.000 2.301 212 L HA 0.574 4.913 4.340 -0.002 0.000 0.278 212 L C -2.493 174.473 176.870 0.160 0.000 1.022 212 L CA -1.580 53.335 54.840 0.125 0.000 0.854 212 L CB 1.095 43.047 42.059 -0.178 0.000 1.226 212 L HN 0.249 nan 8.230 nan 0.000 0.429 213 P HA 0.162 nan 4.420 nan 0.000 0.276 213 P C -0.982 176.403 177.300 0.141 0.000 1.253 213 P CA -0.109 63.103 63.100 0.188 0.000 0.766 213 P CB 1.014 32.817 31.700 0.172 0.000 0.845 214 V N 3.489 123.502 119.914 0.164 0.000 2.364 214 V HA 0.151 4.270 4.120 -0.002 0.000 0.272 214 V C 1.257 177.419 176.094 0.112 0.000 1.036 214 V CA 0.410 62.749 62.300 0.066 0.000 0.880 214 V CB 0.908 32.701 31.823 -0.050 0.000 0.991 214 V HN 0.690 nan 8.190 nan 0.000 0.460 215 S N 2.806 118.537 115.700 0.052 0.000 2.539 215 S HA 0.145 4.614 4.470 -0.002 0.000 0.226 215 S C 0.751 175.371 174.600 0.032 0.000 1.054 215 S CA -0.153 58.101 58.200 0.089 0.000 0.910 215 S CB 0.106 63.350 63.200 0.073 0.000 0.818 215 S HN 0.590 nan 8.310 nan 0.000 0.490 216 N N 0.837 119.509 118.700 -0.046 0.000 2.609 216 N HA 0.312 5.051 4.740 -0.002 0.000 0.234 216 N C -0.190 175.211 175.510 -0.181 0.000 1.001 216 N CA -0.830 52.175 53.050 -0.074 0.000 0.926 216 N CB 0.511 38.960 38.487 -0.062 0.000 1.130 216 N HN 0.229 nan 8.380 nan 0.000 0.510 217 F N 4.453 124.151 119.950 -0.420 0.000 2.163 217 F HA 0.060 4.586 4.527 -0.002 0.000 0.297 217 F C 1.692 177.291 175.800 -0.335 0.000 1.094 217 F CA 1.386 59.014 58.000 -0.619 0.000 1.290 217 F CB 0.253 38.657 39.000 -0.993 0.000 1.017 217 F HN 0.392 nan 8.300 nan 0.000 0.483 218 K N -0.205 120.072 120.400 -0.204 0.000 2.059 218 K HA -0.246 4.073 4.320 -0.002 0.000 0.212 218 K C 2.070 178.492 176.600 -0.297 0.000 1.050 218 K CA 1.820 57.968 56.287 -0.231 0.000 0.927 218 K CB -0.382 32.075 32.500 -0.072 0.000 0.714 218 K HN 0.315 nan 8.250 nan 0.000 0.447 219 Q N 0.052 119.711 119.800 -0.235 0.000 2.083 219 Q HA -0.036 4.303 4.340 -0.002 0.000 0.198 219 Q C 2.276 178.126 176.000 -0.249 0.000 0.969 219 Q CA 1.515 57.197 55.803 -0.201 0.000 0.838 219 Q CB -0.351 28.300 28.738 -0.145 0.000 0.900 219 Q HN 0.362 nan 8.270 nan 0.000 0.436 220 A N 1.476 124.097 122.820 -0.332 0.000 1.902 220 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 220 A C 2.140 179.533 177.584 -0.319 0.000 1.181 220 A CA 1.908 53.744 52.037 -0.335 0.000 0.623 220 A CB -0.445 18.328 19.000 -0.379 0.000 0.818 220 A HN 0.324 nan 8.150 nan 0.000 0.443 221 K N -0.185 119.868 120.400 -0.577 0.000 2.057 221 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 221 K C 2.353 178.809 176.600 -0.240 0.000 1.050 221 K CA 1.827 57.808 56.287 -0.509 0.000 0.935 221 K CB -0.346 31.648 32.500 -0.843 0.000 0.715 221 K HN 0.360 nan 8.250 nan 0.000 0.439 222 K N 1.203 121.472 120.400 -0.219 0.000 2.032 222 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 222 K C 2.014 178.572 176.600 -0.069 0.000 1.048 222 K CA 1.730 57.941 56.287 -0.126 0.000 0.927 222 K CB -1.160 31.270 32.500 -0.117 0.000 0.712 222 K HN 0.240 nan 8.250 nan 0.000 0.441 223 L N 0.311 121.507 121.223 -0.045 0.000 2.056 223 L HA 0.146 4.485 4.340 -0.002 0.000 0.207 223 L C 2.797 179.740 176.870 0.123 0.000 1.078 223 L CA 2.164 57.030 54.840 0.043 0.000 0.749 223 L CB -0.831 41.274 42.059 0.077 0.000 0.901 223 L HN 0.428 nan 8.230 nan 0.000 0.433 224 A N -0.621 122.314 122.820 0.192 0.000 1.908 224 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 224 A C 1.986 179.592 177.584 0.037 0.000 1.181 224 A CA 2.055 54.210 52.037 0.197 0.000 0.627 224 A CB -0.927 18.240 19.000 0.279 0.000 0.818 224 A HN 0.537 nan 8.150 nan 0.000 0.445 225 D N -0.591 119.808 120.400 -0.002 0.000 2.178 225 D HA -0.119 4.520 4.640 -0.002 0.000 0.201 225 D C 1.852 178.126 176.300 -0.043 0.000 0.980 225 D CA 1.317 55.300 54.000 -0.028 0.000 0.842 225 D CB -0.314 40.461 40.800 -0.043 0.000 0.948 225 D HN 0.523 nan 8.370 nan 0.000 0.472 226 M N -0.304 119.270 119.600 -0.043 0.000 2.506 226 M HA -0.021 4.458 4.480 -0.002 0.000 0.260 226 M C 1.244 177.486 176.300 -0.098 0.000 1.104 226 M CA 0.920 56.183 55.300 -0.062 0.000 1.112 226 M CB 0.280 32.851 32.600 -0.049 0.000 1.401 226 M HN -0.017 nan 8.290 nan 0.000 0.473 227 T N -3.958 110.534 114.554 -0.103 0.000 3.129 227 T HA 0.203 4.552 4.350 -0.002 0.000 0.267 227 T C 0.515 175.102 174.700 -0.189 0.000 1.018 227 T CA -0.384 61.614 62.100 -0.171 0.000 0.903 227 T CB -0.340 68.422 68.868 -0.176 0.000 1.067 227 T HN 0.511 nan 8.240 nan 0.000 0.549 228 N N 0.340 118.959 118.700 -0.136 0.000 2.747 228 N HA -0.151 4.588 4.740 -0.002 0.000 0.249 228 N C -0.879 174.578 175.510 -0.089 0.000 1.107 228 N CA 0.044 53.028 53.050 -0.110 0.000 0.707 228 N CB -0.992 37.410 38.487 -0.141 0.000 1.054 228 N HN 0.360 nan 8.380 nan 0.000 0.555 229 V N 1.604 121.467 119.914 -0.085 0.000 2.383 229 V HA 0.244 4.363 4.120 -0.002 0.000 0.275 229 V C 0.899 177.040 176.094 0.078 0.000 1.036 229 V CA -0.379 61.892 62.300 -0.049 0.000 0.889 229 V CB 1.331 33.044 31.823 -0.183 0.000 0.985 229 V HN 0.191 nan 8.190 nan 0.000 0.459 230 R N 5.032 125.596 120.500 0.107 0.000 2.438 230 R HA 0.350 4.689 4.340 -0.002 0.000 0.287 230 R C -0.743 175.680 176.300 0.206 0.000 1.077 230 R CA -0.531 55.644 56.100 0.124 0.000 1.034 230 R CB 0.530 30.892 30.300 0.102 0.000 0.993 230 R HN 0.543 nan 8.270 nan 0.000 0.459 231 I N 7.117 127.763 120.570 0.127 0.000 2.306 231 I HA 0.272 4.441 4.170 -0.002 0.000 0.288 231 I C -1.980 174.105 176.117 -0.055 0.000 1.036 231 I CA -2.734 58.604 61.300 0.063 0.000 1.221 231 I CB 0.793 38.819 38.000 0.044 0.000 1.385 231 I HN 0.480 nan 8.210 nan 0.000 0.472 232 P HA 0.079 nan 4.420 nan 0.000 0.267 232 P C 0.875 177.961 177.300 -0.357 0.000 1.200 232 P CA -0.003 62.922 63.100 -0.292 0.000 0.772 232 P CB 0.928 32.264 31.700 -0.608 0.000 0.855 233 A N 4.219 126.959 122.820 -0.133 0.000 1.917 233 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 233 A C 1.943 179.501 177.584 -0.044 0.000 1.182 233 A CA 1.799 53.808 52.037 -0.046 0.000 0.633 233 A CB -1.639 17.391 19.000 0.050 0.000 0.819 233 A HN 0.871 nan 8.150 nan 0.000 0.448 234 W N -0.932 120.397 121.300 0.048 0.000 2.374 234 W HA -0.154 4.505 4.660 -0.002 0.000 0.288 234 W C 1.916 178.435 176.519 -0.001 0.000 1.218 234 W CA 1.309 58.667 57.345 0.021 0.000 1.245 234 W CB -0.858 28.620 29.460 0.030 0.000 1.126 234 W HN 0.404 nan 8.180 nan 0.000 0.545 235 M N 1.913 121.049 119.600 -0.772 0.000 2.193 235 M HA 0.036 4.515 4.480 -0.002 0.000 0.265 235 M C 2.578 178.706 176.300 -0.286 0.000 1.071 235 M CA 2.208 57.103 55.300 -0.675 0.000 1.140 235 M CB -0.415 31.541 32.600 -1.073 0.000 1.369 235 M HN -0.037 nan 8.290 nan 0.000 0.423 236 A N 0.193 122.877 122.820 -0.225 0.000 1.908 236 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 236 A C 2.123 179.599 177.584 -0.179 0.000 1.181 236 A CA 1.985 53.930 52.037 -0.153 0.000 0.627 236 A CB -1.055 17.946 19.000 0.001 0.000 0.818 236 A HN 0.719 nan 8.150 nan 0.000 0.445 237 Q N -1.404 118.340 119.800 -0.093 0.000 2.119 237 Q HA -0.178 4.161 4.340 -0.002 0.000 0.201 237 Q C 2.007 177.948 176.000 -0.098 0.000 0.972 237 Q CA 1.802 57.572 55.803 -0.055 0.000 0.847 237 Q CB -0.157 28.588 28.738 0.012 0.000 0.903 237 Q HN 0.596 nan 8.270 nan 0.000 0.433 238 M N -0.600 118.928 119.600 -0.120 0.000 2.213 238 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 238 M C 0.920 176.958 176.300 -0.437 0.000 1.062 238 M CA 1.590 56.754 55.300 -0.227 0.000 1.105 238 M CB -0.076 32.407 32.600 -0.196 0.000 1.385 238 M HN 0.187 nan 8.290 nan 0.000 0.417 239 F N -0.892 118.803 119.950 -0.424 0.000 2.749 239 F HA 0.167 4.693 4.527 -0.001 0.000 0.300 239 F C 0.481 176.053 175.800 -0.379 0.000 1.103 239 F CA -0.515 57.168 58.000 -0.528 0.000 1.342 239 F CB -0.134 38.166 39.000 -1.167 0.000 1.098 239 F HN 0.016 nan 8.300 nan 0.000 0.586 240 D N -0.062 120.248 120.400 -0.152 0.000 2.493 240 D HA 0.292 4.931 4.640 -0.002 0.000 0.240 240 D C 1.155 177.434 176.300 -0.035 0.000 1.142 240 D CA 1.716 55.675 54.000 -0.068 0.000 0.872 240 D CB 0.587 41.356 40.800 -0.051 0.000 1.173 240 D HN 0.400 nan 8.370 nan 0.000 0.467 241 G N 2.792 111.591 108.800 -0.001 0.000 2.176 241 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.253 241 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.253 241 G C 0.778 175.687 174.900 0.015 0.000 0.979 241 G CA 0.325 45.428 45.100 0.004 0.000 0.641 241 G HN 0.520 nan 8.290 nan 0.000 0.530 242 L N 0.441 121.686 121.223 0.035 0.000 2.818 242 L HA 0.263 4.602 4.340 -0.002 0.000 0.243 242 L C 1.532 178.449 176.870 0.078 0.000 1.185 242 L CA -0.145 54.730 54.840 0.057 0.000 0.988 242 L CB 0.245 42.355 42.059 0.085 0.000 1.292 242 L HN -0.056 nan 8.230 nan 0.000 0.519 243 D N 1.004 121.445 120.400 0.068 0.000 2.190 243 D HA -0.178 4.461 4.640 -0.002 0.000 0.200 243 D C 0.851 177.180 176.300 0.048 0.000 0.992 243 D CA 1.417 55.456 54.000 0.065 0.000 0.854 243 D CB 0.151 40.982 40.800 0.052 0.000 0.936 243 D HN 0.312 nan 8.370 nan 0.000 0.462 244 D N -0.186 120.237 120.400 0.038 0.000 2.538 244 D HA 0.031 4.670 4.640 -0.002 0.000 0.231 244 D C -0.351 175.966 176.300 0.027 0.000 1.229 244 D CA -0.048 53.969 54.000 0.028 0.000 0.828 244 D CB 0.613 41.425 40.800 0.020 0.000 1.035 244 D HN 0.030 nan 8.370 nan 0.000 0.495 245 D N 0.596 121.018 120.400 0.037 0.000 2.441 245 D HA 0.302 4.941 4.640 -0.002 0.000 0.287 245 D C 1.133 177.460 176.300 0.045 0.000 1.198 245 D CA -0.563 53.456 54.000 0.032 0.000 0.894 245 D CB 0.772 41.587 40.800 0.025 0.000 1.070 245 D HN -0.058 nan 8.370 nan 0.000 0.499 246 A N 2.243 125.087 122.820 0.041 0.000 1.940 246 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 246 A C 2.032 179.644 177.584 0.047 0.000 1.176 246 A CA 2.303 54.368 52.037 0.048 0.000 0.631 246 A CB -0.583 18.437 19.000 0.034 0.000 0.814 246 A HN 0.505 nan 8.150 nan 0.000 0.446 247 E N -0.883 119.335 120.200 0.030 0.000 2.051 247 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 247 E C 2.042 178.656 176.600 0.022 0.000 0.991 247 E CA 1.985 58.398 56.400 0.022 0.000 0.799 247 E CB -1.646 28.060 29.700 0.010 0.000 0.748 247 E HN 0.616 nan 8.360 nan 0.000 0.449 248 T N 0.065 114.630 114.554 0.018 0.000 2.821 248 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 248 T C 2.149 176.857 174.700 0.013 0.000 1.046 248 T CA 1.019 63.120 62.100 0.001 0.000 1.139 248 T CB -0.188 68.671 68.868 -0.015 0.000 0.871 248 T HN 0.386 nan 8.240 nan 0.000 0.454 249 R N 1.004 121.551 120.500 0.078 0.000 2.091 249 R HA -0.075 4.264 4.340 -0.002 0.000 0.238 249 R C 2.568 178.982 176.300 0.189 0.000 1.136 249 R CA 1.252 57.474 56.100 0.203 0.000 0.959 249 R CB -0.220 30.244 30.300 0.273 0.000 0.856 249 R HN 0.335 nan 8.270 nan 0.000 0.437 250 K N 1.159 121.627 120.400 0.113 0.000 2.057 250 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 250 K C 2.102 178.743 176.600 0.069 0.000 1.049 250 K CA 1.128 57.471 56.287 0.093 0.000 0.931 250 K CB -0.012 32.522 32.500 0.057 0.000 0.714 250 K HN 0.132 nan 8.250 nan 0.000 0.440 251 L N 0.554 121.797 121.223 0.033 0.000 2.056 251 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 251 L C 2.427 179.292 176.870 -0.008 0.000 1.078 251 L CA 0.680 55.526 54.840 0.010 0.000 0.749 251 L CB -0.352 41.702 42.059 -0.008 0.000 0.901 251 L HN 0.021 nan 8.230 nan 0.000 0.433 252 V N 0.292 120.174 119.914 -0.053 0.000 2.358 252 V HA -0.188 3.931 4.120 -0.002 0.000 0.246 252 V C 2.611 178.669 176.094 -0.061 0.000 1.047 252 V CA 2.050 64.256 62.300 -0.158 0.000 1.035 252 V CB -1.069 30.492 31.823 -0.436 0.000 0.658 252 V HN 0.556 nan 8.190 nan 0.000 0.452 253 G N -0.645 108.218 108.800 0.104 0.000 2.408 253 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.217 253 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.217 253 G C 1.749 176.757 174.900 0.181 0.000 1.150 253 G CA 0.956 46.224 45.100 0.281 0.000 0.776 253 G HN 0.595 nan 8.290 nan 0.000 0.542 254 A N 0.993 123.884 122.820 0.119 0.000 1.930 254 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 254 A C 2.154 179.789 177.584 0.084 0.000 1.175 254 A CA 1.778 53.872 52.037 0.095 0.000 0.627 254 A CB -0.624 18.414 19.000 0.063 0.000 0.815 254 A HN 0.483 nan 8.150 nan 0.000 0.443 255 N N 0.041 118.777 118.700 0.061 0.000 2.084 255 N HA -0.150 4.589 4.740 -0.002 0.000 0.190 255 N C 1.804 177.361 175.510 0.078 0.000 1.030 255 N CA 1.679 54.756 53.050 0.045 0.000 0.849 255 N CB -0.203 38.289 38.487 0.008 0.000 1.012 255 N HN 0.509 nan 8.380 nan 0.000 0.423 256 I N 1.252 121.899 120.570 0.129 0.000 2.179 256 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 256 I C 2.549 178.796 176.117 0.216 0.000 1.088 256 I CA 1.299 62.731 61.300 0.220 0.000 1.357 256 I CB -0.269 37.934 38.000 0.338 0.000 1.051 256 I HN 0.200 nan 8.210 nan 0.000 0.409 257 A N 0.148 123.086 122.820 0.196 0.000 1.929 257 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 257 A C 2.321 179.972 177.584 0.112 0.000 1.176 257 A CA 1.318 53.458 52.037 0.172 0.000 0.628 257 A CB -0.496 18.614 19.000 0.184 0.000 0.816 257 A HN 0.324 nan 8.150 nan 0.000 0.444 258 M N -0.503 119.150 119.600 0.088 0.000 2.132 258 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 258 M C 1.440 177.765 176.300 0.041 0.000 1.065 258 M CA 1.534 56.862 55.300 0.048 0.000 1.122 258 M CB -0.444 32.179 32.600 0.039 0.000 1.365 258 M HN 0.268 nan 8.290 nan 0.000 0.411 259 D N 0.285 120.719 120.400 0.057 0.000 2.117 259 D HA -0.119 4.520 4.640 -0.002 0.000 0.197 259 D C 1.971 178.317 176.300 0.075 0.000 0.987 259 D CA 1.335 55.363 54.000 0.047 0.000 0.829 259 D CB -0.186 40.629 40.800 0.026 0.000 0.961 259 D HN 0.352 nan 8.370 nan 0.000 0.460 260 M N 0.278 119.945 119.600 0.113 0.000 2.065 260 M HA -0.151 4.328 4.480 -0.002 0.000 0.259 260 M C 2.414 178.787 176.300 0.121 0.000 1.069 260 M CA 1.264 56.649 55.300 0.143 0.000 1.110 260 M CB -0.342 32.346 32.600 0.147 0.000 1.328 260 M HN 0.028 nan 8.290 nan 0.000 0.405 261 V N -1.501 118.444 119.914 0.051 0.000 2.667 261 V HA -0.187 3.932 4.120 -0.002 0.000 0.252 261 V C 2.091 178.198 176.094 0.022 0.000 1.065 261 V CA 1.880 64.166 62.300 -0.023 0.000 1.083 261 V CB -1.054 30.543 31.823 -0.377 0.000 0.692 261 V HN 0.455 nan 8.190 nan 0.000 0.468 262 K N 0.679 121.093 120.400 0.024 0.000 2.026 262 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 262 K C 2.059 178.708 176.600 0.081 0.000 1.048 262 K CA 2.344 58.654 56.287 0.039 0.000 0.929 262 K CB -0.371 32.144 32.500 0.025 0.000 0.713 262 K HN 0.574 nan 8.250 nan 0.000 0.439 263 I N 0.991 121.620 120.570 0.098 0.000 2.202 263 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 263 I C 2.218 178.427 176.117 0.154 0.000 1.091 263 I CA 1.045 62.414 61.300 0.115 0.000 1.368 263 I CB -0.237 37.836 38.000 0.122 0.000 1.058 263 I HN 0.183 nan 8.210 nan 0.000 0.410 264 L N 0.519 121.864 121.223 0.203 0.000 2.046 264 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 264 L C 2.855 179.873 176.870 0.246 0.000 1.077 264 L CA 1.792 56.777 54.840 0.242 0.000 0.747 264 L CB -0.673 41.574 42.059 0.314 0.000 0.896 264 L HN 0.377 nan 8.230 nan 0.000 0.432 265 S N -0.360 115.517 115.700 0.294 0.000 2.382 265 S HA -0.233 4.236 4.470 -0.002 0.000 0.228 265 S C 2.069 176.754 174.600 0.142 0.000 1.027 265 S CA 0.945 59.295 58.200 0.250 0.000 0.991 265 S CB -0.370 62.958 63.200 0.213 0.000 0.823 265 S HN 0.235 nan 8.310 nan 0.000 0.469 266 R N 1.758 122.327 120.500 0.115 0.000 2.115 266 R HA 0.088 4.427 4.340 -0.002 0.000 0.230 266 R C 1.559 177.907 176.300 0.079 0.000 1.111 266 R CA 1.245 57.394 56.100 0.082 0.000 0.976 266 R CB -0.578 29.763 30.300 0.069 0.000 0.870 266 R HN 0.369 nan 8.270 nan 0.000 0.445 267 E N -0.724 119.536 120.200 0.099 0.000 2.494 267 E HA 0.121 4.470 4.350 -0.002 0.000 0.193 267 E C 0.679 177.326 176.600 0.077 0.000 1.074 267 E CA 0.721 57.175 56.400 0.090 0.000 0.867 267 E CB 0.196 29.969 29.700 0.121 0.000 0.924 267 E HN 0.522 nan 8.360 nan 0.000 0.502 268 G N 0.406 109.250 108.800 0.074 0.000 2.157 268 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.239 268 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.239 268 G C 0.382 175.303 174.900 0.035 0.000 0.982 268 G CA 0.190 45.321 45.100 0.051 0.000 0.650 268 G HN 0.177 nan 8.290 nan 0.000 0.527 269 V N 0.781 120.718 119.914 0.039 0.000 2.508 269 V HA 0.371 4.490 4.120 -0.002 0.000 0.281 269 V C 1.132 177.176 176.094 -0.084 0.000 1.041 269 V CA 0.862 63.111 62.300 -0.085 0.000 1.016 269 V CB 1.378 33.073 31.823 -0.213 0.000 0.984 269 V HN 0.360 nan 8.190 nan 0.000 0.478 270 K N 2.585 122.910 120.400 -0.126 0.000 2.469 270 K HA 0.313 4.632 4.320 -0.002 0.000 0.204 270 K C -0.562 176.001 176.600 -0.061 0.000 1.047 270 K CA -0.193 56.089 56.287 -0.009 0.000 1.072 270 K CB 0.692 33.204 32.500 0.019 0.000 0.863 270 K HN 0.668 nan 8.250 nan 0.000 0.530 271 D N 0.321 120.526 120.400 -0.325 0.000 2.863 271 D HA 0.317 4.956 4.640 -0.002 0.000 0.245 271 D C -1.038 174.886 176.300 -0.627 0.000 1.211 271 D CA -0.346 53.494 54.000 -0.267 0.000 0.888 271 D CB 1.657 42.363 40.800 -0.156 0.000 1.483 271 D HN -0.153 nan 8.370 nan 0.000 0.533 272 F N 0.656 120.518 119.950 -0.147 0.000 2.569 272 F HA 0.247 4.773 4.527 -0.001 0.000 0.312 272 F C -0.098 175.450 175.800 -0.419 0.000 1.109 272 F CA -0.870 56.931 58.000 -0.331 0.000 0.919 272 F CB 1.967 40.711 39.000 -0.426 0.000 1.211 272 F HN 0.289 nan 8.300 nan 0.000 0.446 273 H N 2.493 121.270 119.070 -0.489 0.000 2.539 273 H HA 0.568 5.123 4.556 -0.002 0.000 0.332 273 H C -1.669 173.221 175.328 -0.729 0.000 1.031 273 H CA -0.999 54.741 56.048 -0.514 0.000 1.206 273 H CB 0.769 30.305 29.762 -0.376 0.000 1.446 273 H HN 0.396 nan 8.280 nan 0.000 0.496 274 F N 4.842 124.367 119.950 -0.708 0.000 2.404 274 F HA 0.209 4.735 4.527 -0.002 0.000 0.354 274 F C -0.586 174.894 175.800 -0.532 0.000 1.122 274 F CA -0.713 57.011 58.000 -0.459 0.000 1.080 274 F CB 0.670 39.618 39.000 -0.085 0.000 1.131 274 F HN 0.561 nan 8.300 nan 0.000 0.471 275 Y N 1.872 122.156 120.300 -0.025 0.000 2.594 275 Y HA 0.094 4.643 4.550 -0.002 0.000 0.344 275 Y C 1.822 177.738 175.900 0.027 0.000 1.185 275 Y CA -0.752 57.337 58.100 -0.017 0.000 1.565 275 Y CB -0.344 38.125 38.460 0.016 0.000 1.415 275 Y HN 0.682 nan 8.280 nan 0.000 0.488 276 T N -1.865 112.742 114.554 0.089 0.000 2.995 276 T HA -0.101 4.248 4.350 -0.002 0.000 0.269 276 T C 1.128 175.896 174.700 0.112 0.000 1.091 276 T CA 0.494 62.627 62.100 0.054 0.000 1.128 276 T CB -0.380 68.435 68.868 -0.089 0.000 0.891 276 T HN 0.678 nan 8.240 nan 0.000 0.492 277 L N 0.659 122.001 121.223 0.198 0.000 3.839 277 L HA -0.287 4.052 4.340 -0.002 0.000 0.416 277 L C 0.320 177.322 176.870 0.219 0.000 1.195 277 L CA 0.427 55.475 54.840 0.347 0.000 0.946 277 L CB -2.658 39.544 42.059 0.238 0.000 1.891 277 L HN 0.415 nan 8.230 nan 0.000 0.963 278 N N -1.366 117.376 118.700 0.071 0.000 2.909 278 N HA -0.164 4.575 4.740 -0.002 0.000 0.242 278 N C 0.239 175.741 175.510 -0.014 0.000 0.975 278 N CA 1.663 54.690 53.050 -0.038 0.000 0.921 278 N CB -0.543 37.673 38.487 -0.451 0.000 1.112 278 N HN 0.639 nan 8.380 nan 0.000 0.581 279 R N -0.119 120.397 120.500 0.027 0.000 2.514 279 R HA 0.703 5.042 4.340 -0.002 0.000 0.301 279 R C 1.037 177.322 176.300 -0.024 0.000 0.962 279 R CA 0.151 56.248 56.100 -0.005 0.000 0.882 279 R CB 1.209 31.516 30.300 0.010 0.000 1.143 279 R HN 0.082 nan 8.270 nan 0.000 0.452 280 A N 2.588 125.371 122.820 -0.062 0.000 1.943 280 A HA -0.056 4.263 4.320 -0.002 0.000 0.213 280 A C 2.238 179.779 177.584 -0.072 0.000 1.181 280 A CA 1.301 53.278 52.037 -0.100 0.000 0.653 280 A CB -0.490 18.431 19.000 -0.131 0.000 0.833 280 A HN 0.874 nan 8.150 nan 0.000 0.451 281 E N 0.035 120.196 120.200 -0.066 0.000 2.048 281 E HA -0.292 4.057 4.350 -0.002 0.000 0.202 281 E C 1.974 178.576 176.600 0.003 0.000 1.021 281 E CA 2.096 58.466 56.400 -0.050 0.000 0.825 281 E CB -0.790 28.882 29.700 -0.047 0.000 0.756 281 E HN 0.682 nan 8.360 nan 0.000 0.454 282 M N 0.251 119.853 119.600 0.004 0.000 2.099 282 M HA -0.094 4.385 4.480 -0.002 0.000 0.262 282 M C 2.745 179.033 176.300 -0.020 0.000 1.067 282 M CA 1.840 57.152 55.300 0.020 0.000 1.124 282 M CB 0.051 32.680 32.600 0.050 0.000 1.353 282 M HN 0.336 nan 8.290 nan 0.000 0.410 283 S N -0.520 115.132 115.700 -0.079 0.000 2.368 283 S HA -0.195 4.274 4.470 -0.002 0.000 0.225 283 S C 1.702 176.125 174.600 -0.294 0.000 1.030 283 S CA 1.225 59.245 58.200 -0.300 0.000 0.999 283 S CB -0.537 62.477 63.200 -0.310 0.000 0.844 283 S HN 0.466 nan 8.310 nan 0.000 0.459 284 Y N 2.159 122.302 120.300 -0.261 0.000 2.165 284 Y HA -0.210 4.339 4.550 -0.002 0.000 0.286 284 Y C 2.407 178.243 175.900 -0.107 0.000 1.155 284 Y CA 1.274 59.261 58.100 -0.187 0.000 1.164 284 Y CB -0.534 37.830 38.460 -0.160 0.000 0.978 284 Y HN 0.244 nan 8.280 nan 0.000 0.513 285 A N 0.089 122.975 122.820 0.109 0.000 1.898 285 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 285 A C 2.183 179.776 177.584 0.015 0.000 1.181 285 A CA 1.750 53.836 52.037 0.081 0.000 0.620 285 A CB -1.039 18.000 19.000 0.065 0.000 0.819 285 A HN 0.554 nan 8.150 nan 0.000 0.442 286 I N -0.538 120.000 120.570 -0.052 0.000 2.208 286 I HA -0.339 3.830 4.170 -0.002 0.000 0.245 286 I C 2.511 178.553 176.117 -0.126 0.000 1.097 286 I CA 1.168 62.430 61.300 -0.063 0.000 1.363 286 I CB -0.559 37.429 38.000 -0.020 0.000 1.051 286 I HN 0.364 nan 8.210 nan 0.000 0.413 287 C N -0.126 119.028 119.300 -0.244 0.000 2.413 287 C HA -0.239 4.220 4.460 -0.002 0.000 0.276 287 C C 2.835 177.726 174.990 -0.165 0.000 1.248 287 C CA 1.449 60.335 59.018 -0.220 0.000 1.742 287 C CB -1.367 26.220 27.740 -0.255 0.000 2.017 287 C HN 0.563 nan 8.230 nan 0.000 0.481 288 H N 1.360 120.283 119.070 -0.245 0.000 2.353 288 H HA -0.174 4.381 4.556 -0.002 0.000 0.298 288 H C 2.340 177.605 175.328 -0.105 0.000 1.103 288 H CA 2.678 58.618 56.048 -0.180 0.000 1.293 288 H CB -0.258 29.424 29.762 -0.133 0.000 1.372 288 H HN 0.578 nan 8.280 nan 0.000 0.501 289 T N -1.658 112.863 114.554 -0.054 0.000 2.881 289 T HA -0.113 4.236 4.350 -0.002 0.000 0.270 289 T C 1.896 176.519 174.700 -0.128 0.000 1.068 289 T CA 1.367 63.419 62.100 -0.079 0.000 1.131 289 T CB -0.445 68.413 68.868 -0.015 0.000 0.871 289 T HN 0.347 nan 8.240 nan 0.000 0.479 290 L N 0.767 121.906 121.223 -0.141 0.000 2.599 290 L HA 0.360 4.699 4.340 -0.002 0.000 0.230 290 L C 2.008 178.809 176.870 -0.116 0.000 1.141 290 L CA 0.424 55.189 54.840 -0.126 0.000 0.877 290 L CB -0.503 41.464 42.059 -0.153 0.000 1.009 290 L HN 0.609 nan 8.230 nan 0.000 0.447 291 G N -0.056 108.634 108.800 -0.184 0.000 2.148 291 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.254 291 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.254 291 G C 0.206 175.024 174.900 -0.136 0.000 0.981 291 G CA 0.075 45.066 45.100 -0.181 0.000 0.670 291 G HN 0.121 nan 8.290 nan 0.000 0.528 292 V N 1.495 121.329 119.914 -0.134 0.000 2.339 292 V HA 0.578 4.697 4.120 -0.002 0.000 0.261 292 V C 0.774 176.785 176.094 -0.139 0.000 1.058 292 V CA 0.050 62.291 62.300 -0.099 0.000 0.897 292 V CB 0.333 32.112 31.823 -0.073 0.000 1.052 292 V HN 0.462 nan 8.190 nan 0.000 0.480 293 R N 3.886 124.330 120.500 -0.094 0.000 2.808 293 R HA 0.622 4.961 4.340 -0.002 0.000 0.272 293 R C -2.608 173.685 176.300 -0.011 0.000 0.995 293 R CA -1.751 54.308 56.100 -0.069 0.000 0.917 293 R CB 1.398 31.683 30.300 -0.024 0.000 1.217 293 R HN 0.374 nan 8.270 nan 0.000 0.471 294 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 31.768 31.700 0.113 0.000 0.726