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 3fst_1_A DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFEFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYGA NSGERDRTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLP XXXXXXEMYA 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 0.000 175.797 175.800 -0.005 0.000 0.967 3 F CA 0.000 58.007 58.000 0.012 0.000 1.383 3 F CB 0.000 39.015 39.000 0.025 0.000 1.145 4 F N 0.228 120.207 119.950 0.048 0.000 2.065 4 F HA -0.220 4.308 4.527 0.001 0.000 0.298 4 F C 2.325 178.104 175.800 -0.034 0.000 1.112 4 F CA 2.753 60.720 58.000 -0.055 0.000 1.212 4 F CB -0.821 38.060 39.000 -0.197 0.000 0.975 4 F HN 0.584 nan 8.300 nan 0.000 0.476 5 H N -0.219 118.897 119.070 0.077 0.000 2.353 5 H HA -0.115 4.442 4.556 0.001 0.000 0.298 5 H C 2.672 178.027 175.328 0.045 0.000 1.103 5 H CA 1.588 57.667 56.048 0.050 0.000 1.293 5 H CB -1.001 28.786 29.762 0.042 0.000 1.372 5 H HN 0.522 nan 8.280 nan 0.000 0.501 6 A N 0.202 123.132 122.820 0.184 0.000 1.873 6 A HA -0.156 4.164 4.320 0.001 0.000 0.215 6 A C 2.783 180.413 177.584 0.078 0.000 1.186 6 A CA 1.703 53.800 52.037 0.100 0.000 0.616 6 A CB -0.800 18.237 19.000 0.062 0.000 0.823 6 A HN 0.358 nan 8.150 nan 0.000 0.442 7 S N -1.429 114.324 115.700 0.088 0.000 2.370 7 S HA -0.188 4.282 4.470 0.001 0.000 0.226 7 S C 2.514 177.139 174.600 0.042 0.000 1.033 7 S CA 2.167 60.403 58.200 0.060 0.000 1.011 7 S CB -0.488 62.746 63.200 0.057 0.000 0.852 7 S HN 0.826 nan 8.310 nan 0.000 0.457 8 Q N 1.421 121.245 119.800 0.039 0.000 2.124 8 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 8 Q C 2.119 178.144 176.000 0.041 0.000 0.977 8 Q CA 1.888 57.711 55.803 0.033 0.000 0.850 8 Q CB -0.922 27.832 28.738 0.026 0.000 0.901 8 Q HN 0.696 nan 8.270 nan 0.000 0.429 9 R N 0.083 120.612 120.500 0.049 0.000 2.073 9 R HA -0.161 4.180 4.340 0.001 0.000 0.234 9 R C 1.530 177.848 176.300 0.029 0.000 1.134 9 R CA 1.870 57.993 56.100 0.039 0.000 0.952 9 R CB -0.404 29.917 30.300 0.035 0.000 0.850 9 R HN 0.552 nan 8.270 nan 0.000 0.433 10 D N 0.398 120.815 120.400 0.028 0.000 2.117 10 D HA -0.128 4.513 4.640 0.001 0.000 0.197 10 D C 1.767 178.080 176.300 0.022 0.000 0.987 10 D CA 1.577 55.590 54.000 0.022 0.000 0.829 10 D CB -0.297 40.517 40.800 0.022 0.000 0.961 10 D HN 0.390 nan 8.370 nan 0.000 0.460 11 A N 0.738 123.573 122.820 0.025 0.000 1.902 11 A HA -0.110 4.210 4.320 0.001 0.000 0.217 11 A C 2.412 180.012 177.584 0.026 0.000 1.181 11 A CA 0.843 52.894 52.037 0.024 0.000 0.623 11 A CB -0.776 18.238 19.000 0.024 0.000 0.818 11 A HN 0.195 nan 8.150 nan 0.000 0.443 12 L N -0.455 120.786 121.223 0.029 0.000 2.046 12 L HA -0.199 4.141 4.340 0.001 0.000 0.208 12 L C 2.310 179.197 176.870 0.028 0.000 1.077 12 L CA 1.297 56.157 54.840 0.033 0.000 0.747 12 L CB -0.546 41.536 42.059 0.038 0.000 0.896 12 L HN 0.379 nan 8.230 nan 0.000 0.432 13 N N -0.374 118.339 118.700 0.023 0.000 2.142 13 N HA -0.221 4.520 4.740 0.001 0.000 0.186 13 N C 1.793 177.312 175.510 0.014 0.000 1.023 13 N CA 0.994 54.054 53.050 0.017 0.000 0.852 13 N CB -0.225 38.271 38.487 0.015 0.000 0.998 13 N HN 0.232 nan 8.380 nan 0.000 0.424 14 Q N 0.947 120.756 119.800 0.015 0.000 2.119 14 Q HA -0.030 4.310 4.340 0.001 0.000 0.201 14 Q C 1.845 177.853 176.000 0.013 0.000 0.972 14 Q CA 1.733 57.544 55.803 0.012 0.000 0.847 14 Q CB -0.357 28.389 28.738 0.013 0.000 0.903 14 Q HN 0.429 nan 8.270 nan 0.000 0.433 15 S N 0.053 115.764 115.700 0.019 0.000 2.368 15 S HA -0.180 4.291 4.470 0.001 0.000 0.225 15 S C 1.844 176.457 174.600 0.022 0.000 1.030 15 S CA 1.203 59.417 58.200 0.023 0.000 0.999 15 S CB -0.774 62.444 63.200 0.030 0.000 0.844 15 S HN 0.413 nan 8.310 nan 0.000 0.459 16 L N 2.338 123.572 121.223 0.020 0.000 2.046 16 L HA 0.109 4.449 4.340 0.001 0.000 0.208 16 L C 2.669 179.536 176.870 -0.005 0.000 1.077 16 L CA 1.702 56.549 54.840 0.012 0.000 0.747 16 L CB -1.285 40.778 42.059 0.007 0.000 0.896 16 L HN 0.359 nan 8.230 nan 0.000 0.432 17 A N -0.926 121.890 122.820 -0.007 0.000 1.972 17 A HA -0.193 4.128 4.320 0.001 0.000 0.219 17 A C 2.034 179.609 177.584 -0.015 0.000 1.169 17 A CA 1.713 53.739 52.037 -0.018 0.000 0.635 17 A CB -0.568 18.426 19.000 -0.011 0.000 0.810 17 A HN 0.650 nan 8.150 nan 0.000 0.446 18 E N -0.529 119.670 120.200 -0.002 0.000 2.502 18 E HA 0.066 4.417 4.350 0.001 0.000 0.194 18 E C 1.154 177.757 176.600 0.005 0.000 1.062 18 E CA 0.099 56.500 56.400 0.002 0.000 0.867 18 E CB 0.133 29.837 29.700 0.008 0.000 0.888 18 E HN 0.367 nan 8.360 nan 0.000 0.510 19 V N 1.239 121.156 119.914 0.005 0.000 3.129 19 V HA -0.097 4.024 4.120 0.001 0.000 0.259 19 V C 0.927 177.024 176.094 0.005 0.000 1.116 19 V CA 0.569 62.878 62.300 0.016 0.000 1.127 19 V CB -0.142 31.700 31.823 0.030 0.000 0.742 19 V HN 0.275 nan 8.190 nan 0.000 0.474 20 Q N -0.022 119.769 119.800 -0.015 0.000 2.368 20 Q HA 0.034 4.375 4.340 0.001 0.000 0.331 20 Q C 1.387 177.381 176.000 -0.009 0.000 1.086 20 Q CA 1.271 57.058 55.803 -0.027 0.000 1.031 20 Q CB 0.091 28.806 28.738 -0.038 0.000 1.125 20 Q HN 0.632 nan 8.270 nan 0.000 0.389 21 G N 2.627 111.422 108.800 -0.007 0.000 2.176 21 G HA2 -0.313 3.648 3.960 0.001 0.000 0.253 21 G HA3 -0.313 3.648 3.960 0.001 0.000 0.253 21 G C 0.619 175.529 174.900 0.016 0.000 0.979 21 G CA 0.505 45.608 45.100 0.004 0.000 0.641 21 G HN 0.665 nan 8.290 nan 0.000 0.530 22 Q N -0.753 119.061 119.800 0.024 0.000 2.316 22 Q HA 0.336 4.677 4.340 0.001 0.000 0.235 22 Q C 0.604 176.636 176.000 0.053 0.000 0.863 22 Q CA -0.011 55.813 55.803 0.035 0.000 0.939 22 Q CB 0.982 29.741 28.738 0.036 0.000 1.108 22 Q HN 0.489 nan 8.270 nan 0.000 0.522 23 I N 2.289 122.899 120.570 0.066 0.000 2.365 23 I HA 0.189 4.360 4.170 0.001 0.000 0.291 23 I C -0.205 175.966 176.117 0.089 0.000 1.004 23 I CA -0.499 60.870 61.300 0.115 0.000 1.311 23 I CB 0.775 38.866 38.000 0.151 0.000 1.401 23 I HN 0.001 nan 8.210 nan 0.000 0.491 24 N N 5.553 124.306 118.700 0.088 0.000 2.473 24 N HA 0.594 5.335 4.740 0.001 0.000 0.291 24 N C -0.465 175.071 175.510 0.043 0.000 1.083 24 N CA -0.343 52.735 53.050 0.047 0.000 0.951 24 N CB 2.460 40.968 38.487 0.034 0.000 1.164 24 N HN 0.445 nan 8.380 nan 0.000 0.480 25 V N -1.444 118.436 119.914 -0.057 0.000 3.040 25 V HA 0.928 5.048 4.120 0.001 0.000 0.312 25 V C -0.254 175.544 176.094 -0.494 0.000 1.115 25 V CA -0.891 61.299 62.300 -0.183 0.000 0.998 25 V CB 1.712 33.433 31.823 -0.170 0.000 1.042 25 V HN 0.728 nan 8.190 nan 0.000 0.433 26 S N 1.637 116.923 115.700 -0.689 0.000 2.595 26 S HA 0.889 5.360 4.470 0.001 0.000 0.281 26 S C -1.248 172.759 174.600 -0.988 0.000 1.117 26 S CA -0.654 56.978 58.200 -0.945 0.000 0.873 26 S CB 1.774 64.162 63.200 -1.354 0.000 1.108 26 S HN 0.785 nan 8.310 nan 0.000 0.477 27 F N 0.437 120.161 119.950 -0.376 0.000 2.540 27 F HA 0.562 5.090 4.527 0.001 0.000 0.317 27 F C 0.253 175.640 175.800 -0.689 0.000 1.104 27 F CA -0.653 57.026 58.000 -0.536 0.000 0.913 27 F CB 1.974 40.678 39.000 -0.494 0.000 1.170 27 F HN 0.751 nan 8.300 nan 0.000 0.450 28 E N 3.219 123.065 120.200 -0.590 0.000 2.175 28 E HA 0.555 4.906 4.350 0.001 0.000 0.278 28 E C -1.635 174.636 176.600 -0.548 0.000 0.969 28 E CA -0.375 55.822 56.400 -0.338 0.000 0.796 28 E CB 1.081 30.788 29.700 0.011 0.000 1.104 28 E HN 0.481 nan 8.360 nan 0.000 0.395 29 F N 3.131 123.118 119.950 0.062 0.000 2.598 29 F HA 0.532 5.059 4.527 0.001 0.000 0.327 29 F C -0.309 175.491 175.800 0.000 0.000 1.057 29 F CA -1.099 56.869 58.000 -0.053 0.000 0.957 29 F CB 1.134 40.023 39.000 -0.185 0.000 1.278 29 F HN 0.401 nan 8.300 nan 0.000 0.484 30 F N -0.759 119.270 119.950 0.132 0.000 2.579 30 F HA 0.828 5.355 4.527 0.001 0.000 0.324 30 F C -3.215 172.596 175.800 0.017 0.000 1.058 30 F CA -3.686 54.338 58.000 0.040 0.000 0.944 30 F CB 0.576 39.584 39.000 0.013 0.000 1.245 30 F HN 0.028 nan 8.300 nan 0.000 0.477 31 P HA 0.266 nan 4.420 nan 0.000 0.271 31 P C -2.612 174.778 177.300 0.150 0.000 1.233 31 P CA -0.785 62.383 63.100 0.114 0.000 0.764 31 P CB 0.410 32.211 31.700 0.168 0.000 0.825 32 P HA 0.123 nan 4.420 nan 0.000 0.267 32 P C 0.500 177.866 177.300 0.109 0.000 1.200 32 P CA 0.211 63.314 63.100 0.006 0.000 0.772 32 P CB 0.652 32.302 31.700 -0.083 0.000 0.855 33 R N 0.059 120.640 120.500 0.136 0.000 2.404 33 R HA 0.180 4.521 4.340 0.001 0.000 0.237 33 R C 0.467 176.813 176.300 0.076 0.000 0.907 33 R CA 0.272 56.437 56.100 0.108 0.000 1.063 33 R CB 0.294 30.659 30.300 0.109 0.000 1.134 33 R HN 0.571 nan 8.270 nan 0.000 0.529 34 T N -2.974 111.622 114.554 0.070 0.000 2.864 34 T HA 0.152 4.503 4.350 0.001 0.000 0.299 34 T C 1.070 175.800 174.700 0.049 0.000 1.166 34 T CA -0.444 61.688 62.100 0.053 0.000 1.007 34 T CB 1.820 70.716 68.868 0.047 0.000 1.219 34 T HN -0.040 nan 8.240 nan 0.000 0.506 35 S N -0.042 115.684 115.700 0.045 0.000 2.382 35 S HA -0.066 4.405 4.470 0.001 0.000 0.228 35 S C 2.192 176.817 174.600 0.041 0.000 1.027 35 S CA 1.554 59.783 58.200 0.047 0.000 0.991 35 S CB -1.404 61.818 63.200 0.038 0.000 0.823 35 S HN 1.125 nan 8.310 nan 0.000 0.469 36 E N 1.693 121.912 120.200 0.031 0.000 2.051 36 E HA -0.060 4.291 4.350 0.001 0.000 0.192 36 E C 1.862 178.470 176.600 0.013 0.000 0.991 36 E CA 1.753 58.167 56.400 0.023 0.000 0.799 36 E CB -0.957 28.756 29.700 0.020 0.000 0.748 36 E HN 0.600 nan 8.360 nan 0.000 0.449 37 M N 0.677 120.285 119.600 0.015 0.000 2.229 37 M HA 0.014 4.495 4.480 0.001 0.000 0.264 37 M C 2.004 178.260 176.300 -0.073 0.000 1.063 37 M CA 2.097 57.386 55.300 -0.019 0.000 1.114 37 M CB -0.038 32.577 32.600 0.024 0.000 1.387 37 M HN 0.385 nan 8.290 nan 0.000 0.420 38 E N -0.191 120.001 120.200 -0.013 0.000 2.051 38 E HA -0.265 4.085 4.350 0.001 0.000 0.192 38 E C 2.086 178.735 176.600 0.082 0.000 0.991 38 E CA 1.968 58.383 56.400 0.024 0.000 0.799 38 E CB -0.352 29.432 29.700 0.140 0.000 0.748 38 E HN 0.741 nan 8.360 nan 0.000 0.449 39 Q N -0.610 119.240 119.800 0.084 0.000 2.050 39 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 39 Q C 1.971 177.985 176.000 0.023 0.000 0.980 39 Q CA 2.272 58.129 55.803 0.091 0.000 0.840 39 Q CB -0.216 28.552 28.738 0.049 0.000 0.898 39 Q HN 0.313 nan 8.270 nan 0.000 0.424 40 T N 1.737 116.268 114.554 -0.039 0.000 2.684 40 T HA -0.191 4.160 4.350 0.001 0.000 0.267 40 T C 1.730 176.328 174.700 -0.170 0.000 1.036 40 T CA 1.369 63.420 62.100 -0.083 0.000 1.148 40 T CB -0.392 68.430 68.868 -0.076 0.000 0.863 40 T HN 0.285 nan 8.240 nan 0.000 0.436 41 L N -0.123 120.920 121.223 -0.300 0.000 2.012 41 L HA -0.033 4.308 4.340 0.001 0.000 0.210 41 L C 2.066 178.579 176.870 -0.594 0.000 1.073 41 L CA 1.719 56.224 54.840 -0.559 0.000 0.748 41 L CB -0.857 40.706 42.059 -0.828 0.000 0.891 41 L HN 0.408 nan 8.230 nan 0.000 0.431 42 W N -0.204 120.975 121.300 -0.201 0.000 2.402 42 W HA -0.136 4.524 4.660 0.000 0.000 0.286 42 W C 2.409 178.831 176.519 -0.161 0.000 1.221 42 W CA 0.701 57.935 57.345 -0.184 0.000 1.257 42 W CB -0.585 28.798 29.460 -0.129 0.000 1.120 42 W HN 0.233 nan 8.180 nan 0.000 0.551 43 N N 0.128 118.847 118.700 0.033 0.000 2.069 43 N HA -0.157 4.584 4.740 0.001 0.000 0.191 43 N C 1.688 177.149 175.510 -0.082 0.000 1.031 43 N CA 1.925 54.962 53.050 -0.022 0.000 0.852 43 N CB -1.004 37.460 38.487 -0.039 0.000 1.018 43 N HN -0.011 nan 8.380 nan 0.000 0.423 44 S N 0.817 116.432 115.700 -0.142 0.000 2.383 44 S HA 0.068 4.538 4.470 0.001 0.000 0.227 44 S C 2.085 176.574 174.600 -0.186 0.000 1.026 44 S CA 0.453 58.560 58.200 -0.156 0.000 0.981 44 S CB -0.102 63.018 63.200 -0.132 0.000 0.818 44 S HN 0.262 nan 8.310 nan 0.000 0.472 45 I N 1.725 122.115 120.570 -0.301 0.000 2.226 45 I HA -0.199 3.971 4.170 0.001 0.000 0.245 45 I C 1.998 178.077 176.117 -0.062 0.000 1.100 45 I CA 1.158 62.291 61.300 -0.278 0.000 1.374 45 I CB -0.404 37.389 38.000 -0.345 0.000 1.057 45 I HN 0.170 nan 8.210 nan 0.000 0.413 46 D N 0.426 120.818 120.400 -0.014 0.000 2.117 46 D HA -0.207 4.434 4.640 0.001 0.000 0.197 46 D C 2.186 178.484 176.300 -0.003 0.000 0.987 46 D CA 1.183 55.190 54.000 0.013 0.000 0.829 46 D CB -0.245 40.565 40.800 0.015 0.000 0.961 46 D HN 0.217 nan 8.370 nan 0.000 0.460 47 R N 0.261 120.735 120.500 -0.044 0.000 2.066 47 R HA -0.010 4.330 4.340 0.001 0.000 0.232 47 R C 2.363 178.686 176.300 0.038 0.000 1.131 47 R CA 0.882 56.950 56.100 -0.053 0.000 0.955 47 R CB -0.254 29.952 30.300 -0.156 0.000 0.851 47 R HN 0.143 nan 8.270 nan 0.000 0.432 48 L N 0.664 121.857 121.223 -0.050 0.000 2.240 48 L HA -0.048 4.293 4.340 0.001 0.000 0.211 48 L C 2.479 179.374 176.870 0.042 0.000 1.106 48 L CA 1.063 55.813 54.840 -0.150 0.000 0.793 48 L CB -0.372 41.285 42.059 -0.670 0.000 0.927 48 L HN 0.354 nan 8.230 nan 0.000 0.446 49 S N -0.444 115.303 115.700 0.078 0.000 2.419 49 S HA -0.189 4.281 4.470 0.001 0.000 0.233 49 S C 2.129 176.806 174.600 0.129 0.000 1.016 49 S CA 1.200 59.480 58.200 0.133 0.000 0.974 49 S CB -0.599 62.664 63.200 0.105 0.000 0.786 49 S HN 0.543 nan 8.310 nan 0.000 0.492 50 S N 1.746 117.517 115.700 0.118 0.000 2.474 50 S HA 0.145 4.616 4.470 0.001 0.000 0.235 50 S C 1.584 176.252 174.600 0.114 0.000 0.997 50 S CA 0.556 58.826 58.200 0.116 0.000 0.949 50 S CB -0.798 62.481 63.200 0.132 0.000 0.766 50 S HN 0.598 nan 8.310 nan 0.000 0.517 51 L N 0.388 121.690 121.223 0.131 0.000 2.591 51 L HA 0.258 4.599 4.340 0.001 0.000 0.228 51 L C 0.322 177.263 176.870 0.119 0.000 1.133 51 L CA -0.030 54.872 54.840 0.104 0.000 0.880 51 L CB -0.610 41.521 42.059 0.120 0.000 1.033 51 L HN 0.245 nan 8.230 nan 0.000 0.450 52 K N 0.038 120.518 120.400 0.133 0.000 3.419 52 K HA -0.135 4.185 4.320 0.001 0.000 0.272 52 K C -2.187 174.477 176.600 0.106 0.000 0.973 52 K CA -0.200 56.155 56.287 0.113 0.000 0.749 52 K CB -1.453 31.093 32.500 0.078 0.000 1.403 52 K HN 0.263 nan 8.250 nan 0.000 0.456 53 P HA -0.033 nan 4.420 nan 0.000 0.269 53 P C 0.569 177.890 177.300 0.035 0.000 1.209 53 P CA -0.012 63.102 63.100 0.024 0.000 0.776 53 P CB 1.045 32.775 31.700 0.048 0.000 0.876 54 K N 2.064 122.454 120.400 -0.016 0.000 2.103 54 K HA -0.086 4.234 4.320 0.001 0.000 0.207 54 K C 0.558 177.330 176.600 0.287 0.000 1.048 54 K CA 1.434 57.794 56.287 0.121 0.000 0.930 54 K CB -0.294 32.295 32.500 0.149 0.000 0.716 54 K HN 0.626 nan 8.250 nan 0.000 0.444 55 F N -3.084 116.935 119.950 0.114 0.000 2.741 55 F HA 0.482 5.009 4.527 0.000 0.000 0.313 55 F C -1.123 174.780 175.800 0.172 0.000 1.153 55 F CA -1.520 56.577 58.000 0.161 0.000 0.931 55 F CB 0.975 40.112 39.000 0.229 0.000 1.335 55 F HN -0.230 nan 8.300 nan 0.000 0.460 56 V N -0.290 119.837 119.914 0.355 0.000 3.046 56 V HA 0.976 5.097 4.120 0.001 0.000 0.316 56 V C -0.606 175.754 176.094 0.444 0.000 1.104 56 V CA -0.302 62.194 62.300 0.327 0.000 1.006 56 V CB 1.135 33.247 31.823 0.482 0.000 1.058 56 V HN 1.499 nan 8.190 nan 0.000 0.440 57 S N 0.697 116.636 115.700 0.398 0.000 2.595 57 S HA 0.906 5.376 4.470 0.001 0.000 0.281 57 S C -1.125 173.655 174.600 0.299 0.000 1.117 57 S CA -0.723 57.718 58.200 0.403 0.000 0.873 57 S CB 1.844 65.411 63.200 0.611 0.000 1.108 57 S HN 1.354 nan 8.310 nan 0.000 0.477 58 V N 2.388 122.420 119.914 0.196 0.000 2.525 58 V HA 0.542 4.663 4.120 0.001 0.000 0.299 58 V C 0.589 176.577 176.094 -0.176 0.000 1.034 58 V CA -0.445 61.894 62.300 0.063 0.000 0.863 58 V CB 1.535 33.431 31.823 0.121 0.000 0.999 58 V HN 1.197 nan 8.190 nan 0.000 0.423 59 T N 1.706 116.068 114.554 -0.319 0.000 2.802 59 T HA 0.433 4.783 4.350 0.001 0.000 0.305 59 T C -0.714 174.042 174.700 0.094 0.000 1.053 59 T CA -0.072 61.825 62.100 -0.338 0.000 1.058 59 T CB 0.942 69.721 68.868 -0.148 0.000 0.988 59 T HN 0.785 nan 8.240 nan 0.000 0.539 60 Y N -0.022 120.311 120.300 0.054 0.000 2.361 60 Y HA 0.535 5.086 4.550 0.001 0.000 0.328 60 Y C -0.090 175.864 175.900 0.090 0.000 1.044 60 Y CA -1.077 57.081 58.100 0.097 0.000 1.085 60 Y CB 1.097 39.636 38.460 0.131 0.000 1.194 60 Y HN 1.081 nan 8.280 nan 0.000 0.438 61 G N 4.609 112.989 108.800 -0.701 0.000 2.356 61 G HA2 0.451 4.412 3.960 0.001 0.000 0.273 61 G HA3 0.451 4.412 3.960 0.001 0.000 0.273 61 G C -0.082 174.307 174.900 -0.852 0.000 1.213 61 G CA -0.019 44.739 45.100 -0.569 0.000 0.955 61 G HN 1.062 nan 8.290 nan 0.000 0.454 62 A N 3.803 126.373 122.820 -0.417 0.000 2.565 62 A HA 0.313 4.633 4.320 0.001 0.000 0.237 62 A C 1.330 178.832 177.584 -0.136 0.000 1.053 62 A CA 0.405 52.334 52.037 -0.180 0.000 0.755 62 A CB 0.007 18.998 19.000 -0.014 0.000 0.980 62 A HN 1.123 nan 8.150 nan 0.000 0.506 63 N N 0.123 118.811 118.700 -0.021 0.000 2.965 63 N HA -0.234 4.507 4.740 0.001 0.000 0.232 63 N C 1.100 176.604 175.510 -0.009 0.000 0.913 63 N CA 1.594 54.648 53.050 0.005 0.000 0.981 63 N CB -1.726 36.754 38.487 -0.012 0.000 1.077 63 N HN 1.130 nan 8.380 nan 0.000 0.589 64 S N -0.691 114.972 115.700 -0.061 0.000 2.446 64 S HA 0.272 4.742 4.470 0.001 0.000 0.225 64 S C 1.666 176.303 174.600 0.063 0.000 1.016 64 S CA 1.489 59.665 58.200 -0.040 0.000 0.943 64 S CB 0.200 63.317 63.200 -0.138 0.000 0.786 64 S HN 1.107 nan 8.310 nan 0.000 0.508 65 G N 1.212 110.107 108.800 0.158 0.000 2.155 65 G HA2 -0.276 3.684 3.960 0.001 0.000 0.257 65 G HA3 -0.276 3.684 3.960 0.001 0.000 0.257 65 G C 0.153 175.169 174.900 0.193 0.000 0.983 65 G CA 0.511 45.714 45.100 0.171 0.000 0.676 65 G HN 0.631 nan 8.290 nan 0.000 0.528 66 E N -0.219 120.146 120.200 0.275 0.000 2.499 66 E HA 0.384 4.735 4.350 0.001 0.000 0.207 66 E C 2.251 179.063 176.600 0.354 0.000 1.034 66 E CA 0.291 56.840 56.400 0.248 0.000 1.098 66 E CB -0.046 29.758 29.700 0.172 0.000 1.148 66 E HN 0.577 nan 8.360 nan 0.000 0.447 67 R N 0.803 121.499 120.500 0.328 0.000 2.127 67 R HA -0.207 4.134 4.340 0.001 0.000 0.238 67 R C 1.714 178.088 176.300 0.122 0.000 1.134 67 R CA 2.031 58.165 56.100 0.057 0.000 0.975 67 R CB -1.063 29.096 30.300 -0.234 0.000 0.865 67 R HN 0.149 nan 8.270 nan 0.000 0.447 68 D N -0.365 120.109 120.400 0.123 0.000 2.178 68 D HA -0.126 4.515 4.640 0.001 0.000 0.201 68 D C 2.013 178.412 176.300 0.166 0.000 0.980 68 D CA 0.846 54.920 54.000 0.122 0.000 0.842 68 D CB 0.096 40.939 40.800 0.072 0.000 0.948 68 D HN 0.356 nan 8.370 nan 0.000 0.472 69 R N -0.356 120.250 120.500 0.176 0.000 2.075 69 R HA -0.043 4.298 4.340 0.001 0.000 0.232 69 R C 2.265 178.688 176.300 0.206 0.000 1.126 69 R CA 1.232 57.438 56.100 0.177 0.000 0.963 69 R CB -1.170 29.231 30.300 0.168 0.000 0.858 69 R HN 0.267 nan 8.270 nan 0.000 0.435 70 T N 0.536 115.233 114.554 0.240 0.000 2.708 70 T HA -0.154 4.197 4.350 0.001 0.000 0.266 70 T C 1.705 176.556 174.700 0.251 0.000 1.037 70 T CA 1.329 63.571 62.100 0.236 0.000 1.146 70 T CB -0.355 68.674 68.868 0.268 0.000 0.865 70 T HN 0.303 nan 8.240 nan 0.000 0.435 71 H N 0.761 119.945 119.070 0.190 0.000 2.387 71 H HA 0.027 4.583 4.556 0.001 0.000 0.299 71 H C 2.610 178.046 175.328 0.179 0.000 1.090 71 H CA 1.642 57.825 56.048 0.224 0.000 1.332 71 H CB -0.478 29.399 29.762 0.192 0.000 1.386 71 H HN 0.299 nan 8.280 nan 0.000 0.516 72 S N -0.290 115.608 115.700 0.330 0.000 2.368 72 S HA -0.070 4.400 4.470 0.001 0.000 0.225 72 S C 2.221 176.979 174.600 0.262 0.000 1.030 72 S CA 0.999 59.344 58.200 0.242 0.000 0.999 72 S CB -0.157 63.147 63.200 0.172 0.000 0.844 72 S HN 0.298 nan 8.310 nan 0.000 0.459 73 I N 2.078 122.796 120.570 0.248 0.000 2.252 73 I HA -0.094 4.077 4.170 0.001 0.000 0.245 73 I C 2.253 178.514 176.117 0.241 0.000 1.102 73 I CA 0.893 62.341 61.300 0.247 0.000 1.385 73 I CB -1.223 36.836 38.000 0.098 0.000 1.064 73 I HN 0.343 nan 8.210 nan 0.000 0.414 74 I N 1.062 121.751 120.570 0.199 0.000 2.163 74 I HA -0.322 3.848 4.170 0.001 0.000 0.243 74 I C 2.554 178.785 176.117 0.191 0.000 1.085 74 I CA 1.467 62.861 61.300 0.156 0.000 1.347 74 I CB -1.012 37.024 38.000 0.060 0.000 1.044 74 I HN 0.311 nan 8.210 nan 0.000 0.408 75 K N 0.940 121.486 120.400 0.244 0.000 2.057 75 K HA -0.153 4.167 4.320 0.001 0.000 0.207 75 K C 2.146 178.847 176.600 0.168 0.000 1.049 75 K CA 1.675 58.090 56.287 0.213 0.000 0.931 75 K CB -0.409 32.233 32.500 0.236 0.000 0.714 75 K HN 0.333 nan 8.250 nan 0.000 0.440 76 G N 1.375 110.299 108.800 0.207 0.000 2.418 76 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 76 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 76 G C 1.502 176.528 174.900 0.210 0.000 1.158 76 G CA 1.020 46.212 45.100 0.154 0.000 0.771 76 G HN 0.285 nan 8.290 nan 0.000 0.545 77 I N 0.323 121.104 120.570 0.353 0.000 2.179 77 I HA -0.162 4.008 4.170 0.001 0.000 0.242 77 I C 2.849 179.070 176.117 0.173 0.000 1.088 77 I CA 1.331 62.806 61.300 0.291 0.000 1.357 77 I CB -0.179 37.944 38.000 0.205 0.000 1.051 77 I HN 0.129 nan 8.210 nan 0.000 0.409 78 K N 0.567 121.053 120.400 0.144 0.000 2.032 78 K HA -0.205 4.115 4.320 0.001 0.000 0.209 78 K C 1.764 178.411 176.600 0.077 0.000 1.048 78 K CA 1.787 58.138 56.287 0.105 0.000 0.927 78 K CB -0.262 32.296 32.500 0.095 0.000 0.712 78 K HN 0.237 nan 8.250 nan 0.000 0.441 79 D N 0.059 120.498 120.400 0.065 0.000 2.149 79 D HA -0.158 4.482 4.640 0.001 0.000 0.198 79 D C 1.881 178.186 176.300 0.009 0.000 0.990 79 D CA 1.093 55.109 54.000 0.027 0.000 0.839 79 D CB -0.021 40.781 40.800 0.003 0.000 0.948 79 D HN 0.168 nan 8.370 nan 0.000 0.460 80 R N -0.163 120.345 120.500 0.014 0.000 2.140 80 R HA -0.036 4.304 4.340 0.001 0.000 0.213 80 R C 1.709 178.029 176.300 0.034 0.000 1.059 80 R CA 1.574 57.670 56.100 -0.006 0.000 1.000 80 R CB 0.212 30.488 30.300 -0.040 0.000 0.910 80 R HN 0.291 nan 8.270 nan 0.000 0.455 81 T N -5.121 109.475 114.554 0.069 0.000 2.955 81 T HA 0.226 4.577 4.350 0.001 0.000 0.251 81 T C 1.250 175.996 174.700 0.076 0.000 1.002 81 T CA 0.572 62.719 62.100 0.079 0.000 0.970 81 T CB 0.892 69.825 68.868 0.109 0.000 1.091 81 T HN 0.311 nan 8.240 nan 0.000 0.495 82 G N 1.796 110.640 108.800 0.074 0.000 2.168 82 G HA2 -0.226 3.735 3.960 0.001 0.000 0.263 82 G HA3 -0.226 3.735 3.960 0.001 0.000 0.263 82 G C 0.011 174.962 174.900 0.085 0.000 0.977 82 G CA 0.481 45.622 45.100 0.068 0.000 0.659 82 G HN 0.673 nan 8.290 nan 0.000 0.533 83 L N 0.336 121.626 121.223 0.111 0.000 2.453 83 L HA 0.389 4.730 4.340 0.001 0.000 0.261 83 L C 1.105 178.062 176.870 0.146 0.000 1.179 83 L CA -0.501 54.422 54.840 0.138 0.000 0.813 83 L CB 0.674 42.837 42.059 0.173 0.000 1.110 83 L HN 0.358 nan 8.230 nan 0.000 0.466 84 E N 1.452 121.755 120.200 0.172 0.000 2.351 84 E HA 0.342 4.693 4.350 0.001 0.000 0.266 84 E C -0.938 175.799 176.600 0.228 0.000 1.031 84 E CA -0.419 56.094 56.400 0.188 0.000 0.911 84 E CB 0.840 30.678 29.700 0.231 0.000 0.986 84 E HN 0.591 nan 8.360 nan 0.000 0.446 85 A N 3.794 126.709 122.820 0.160 0.000 2.330 85 A HA 0.675 4.996 4.320 0.001 0.000 0.313 85 A C -0.870 176.738 177.584 0.038 0.000 1.124 85 A CA -0.351 51.778 52.037 0.153 0.000 0.774 85 A CB 1.614 20.699 19.000 0.142 0.000 1.198 85 A HN 0.660 nan 8.150 nan 0.000 0.465 86 A N 4.763 127.583 122.820 0.000 0.000 2.273 86 A HA 0.804 5.124 4.320 0.001 0.000 0.315 86 A C -2.748 174.781 177.584 -0.092 0.000 1.256 86 A CA -1.764 50.140 52.037 -0.222 0.000 0.851 86 A CB 0.494 19.049 19.000 -0.742 0.000 1.172 86 A HN 0.563 nan 8.150 nan 0.000 0.508 87 P HA 0.141 nan 4.420 nan 0.000 0.275 87 P C -0.690 176.646 177.300 0.060 0.000 1.227 87 P CA 0.114 63.151 63.100 -0.104 0.000 0.781 87 P CB 0.465 31.889 31.700 -0.460 0.000 0.906 88 H N 1.540 120.619 119.070 0.016 0.000 2.610 88 H HA 0.350 4.907 4.556 0.001 0.000 0.336 88 H C -0.245 175.148 175.328 0.108 0.000 1.087 88 H CA -0.570 55.522 56.048 0.072 0.000 1.405 88 H CB 1.153 31.007 29.762 0.154 0.000 1.460 88 H HN 0.284 nan 8.280 nan 0.000 0.538 89 L N 2.967 124.293 121.223 0.172 0.000 2.410 89 L HA 0.276 4.617 4.340 0.001 0.000 0.270 89 L C -0.251 176.708 176.870 0.150 0.000 0.983 89 L CA -0.404 54.517 54.840 0.136 0.000 0.822 89 L CB 2.032 44.133 42.059 0.069 0.000 1.285 89 L HN 0.717 nan 8.230 nan 0.000 0.409 90 T N 0.118 114.794 114.554 0.204 0.000 2.918 90 T HA 0.430 4.781 4.350 0.001 0.000 0.286 90 T C 0.864 175.633 174.700 0.116 0.000 1.026 90 T CA -0.148 62.063 62.100 0.185 0.000 1.031 90 T CB 1.259 70.286 68.868 0.264 0.000 1.046 90 T HN 0.879 nan 8.240 nan 0.000 0.479 91 C N 1.145 120.487 119.300 0.071 0.000 3.070 91 C HA 0.425 4.885 4.460 0.001 0.000 0.280 91 C C 2.096 177.097 174.990 0.019 0.000 1.264 91 C CA -0.412 58.627 59.018 0.036 0.000 1.690 91 C CB -1.814 25.935 27.740 0.015 0.000 2.049 91 C HN 0.842 nan 8.230 nan 0.000 0.636 92 I N 3.872 124.456 120.570 0.023 0.000 2.614 92 I HA -0.059 4.112 4.170 0.001 0.000 0.258 92 I C 1.361 177.486 176.117 0.014 0.000 1.189 92 I CA 1.747 63.042 61.300 -0.009 0.000 1.462 92 I CB -0.224 37.767 38.000 -0.015 0.000 1.092 92 I HN 0.534 nan 8.210 nan 0.000 0.442 93 D N -0.354 120.080 120.400 0.056 0.000 2.623 93 D HA 0.460 5.101 4.640 0.001 0.000 0.252 93 D C 0.022 176.358 176.300 0.061 0.000 1.294 93 D CA 0.033 54.074 54.000 0.067 0.000 0.824 93 D CB -0.033 40.836 40.800 0.114 0.000 1.070 93 D HN 0.184 nan 8.370 nan 0.000 0.487 94 A N 0.098 122.940 122.820 0.036 0.000 2.574 94 A HA 0.633 4.954 4.320 0.001 0.000 0.297 94 A C -0.037 177.553 177.584 0.008 0.000 1.062 94 A CA -0.587 51.463 52.037 0.021 0.000 0.686 94 A CB 1.163 20.171 19.000 0.013 0.000 1.285 94 A HN 0.155 nan 8.150 nan 0.000 0.403 95 T N -0.273 114.283 114.554 0.004 0.000 2.868 95 T HA 0.494 4.844 4.350 0.001 0.000 0.292 95 T C -1.861 172.839 174.700 0.000 0.000 1.028 95 T CA -1.199 60.902 62.100 0.001 0.000 1.059 95 T CB 0.763 69.632 68.868 0.001 0.000 0.991 95 T HN 0.223 nan 8.240 nan 0.000 0.531 96 P HA -0.080 nan 4.420 nan 0.000 0.216 96 P C 1.063 178.364 177.300 0.002 0.000 1.150 96 P CA 1.010 64.112 63.100 0.002 0.000 0.843 96 P CB 0.012 31.715 31.700 0.004 0.000 0.787 97 D N -0.527 119.874 120.400 0.001 0.000 2.117 97 D HA -0.149 4.491 4.640 0.001 0.000 0.197 97 D C 1.891 178.189 176.300 -0.003 0.000 0.987 97 D CA 1.113 55.114 54.000 0.001 0.000 0.829 97 D CB -0.498 40.302 40.800 0.001 0.000 0.961 97 D HN 0.329 nan 8.370 nan 0.000 0.460 98 E N 0.215 120.411 120.200 -0.006 0.000 2.077 98 E HA -0.118 4.232 4.350 0.001 0.000 0.193 98 E C 2.366 178.954 176.600 -0.020 0.000 0.989 98 E CA 0.458 56.850 56.400 -0.013 0.000 0.800 98 E CB -0.090 29.603 29.700 -0.012 0.000 0.746 98 E HN 0.267 nan 8.360 nan 0.000 0.452 99 L N 0.520 121.735 121.223 -0.013 0.000 2.093 99 L HA -0.158 4.183 4.340 0.001 0.000 0.208 99 L C 2.546 179.412 176.870 -0.006 0.000 1.085 99 L CA 1.111 55.942 54.840 -0.014 0.000 0.755 99 L CB -0.276 41.779 42.059 -0.006 0.000 0.904 99 L HN 0.044 nan 8.230 nan 0.000 0.435 100 R N -0.804 119.699 120.500 0.005 0.000 2.096 100 R HA -0.114 4.226 4.340 0.001 0.000 0.235 100 R C 2.273 178.589 176.300 0.026 0.000 1.127 100 R CA 1.782 57.895 56.100 0.022 0.000 0.968 100 R CB -0.659 29.651 30.300 0.017 0.000 0.861 100 R HN 0.316 nan 8.270 nan 0.000 0.440 101 T N 1.439 115.996 114.554 0.005 0.000 2.708 101 T HA -0.079 4.271 4.350 0.001 0.000 0.266 101 T C 1.926 176.613 174.700 -0.022 0.000 1.037 101 T CA 1.177 63.276 62.100 -0.000 0.000 1.146 101 T CB -0.142 68.719 68.868 -0.012 0.000 0.865 101 T HN 0.134 nan 8.240 nan 0.000 0.435 102 I N 1.325 121.856 120.570 -0.066 0.000 2.226 102 I HA -0.190 3.981 4.170 0.001 0.000 0.245 102 I C 2.878 178.893 176.117 -0.171 0.000 1.100 102 I CA 1.123 62.313 61.300 -0.183 0.000 1.374 102 I CB -0.439 37.444 38.000 -0.195 0.000 1.057 102 I HN 0.197 nan 8.210 nan 0.000 0.413 103 A N 0.805 123.634 122.820 0.015 0.000 1.898 103 A HA -0.172 4.149 4.320 0.001 0.000 0.216 103 A C 2.406 180.225 177.584 0.392 0.000 1.181 103 A CA 1.305 53.459 52.037 0.194 0.000 0.620 103 A CB -0.501 18.570 19.000 0.118 0.000 0.819 103 A HN 0.298 nan 8.150 nan 0.000 0.442 104 R N -0.311 120.332 120.500 0.237 0.000 2.081 104 R HA -0.119 4.222 4.340 0.001 0.000 0.235 104 R C 1.546 178.006 176.300 0.266 0.000 1.131 104 R CA 1.474 57.718 56.100 0.240 0.000 0.960 104 R CB -0.435 29.938 30.300 0.121 0.000 0.856 104 R HN 0.466 nan 8.270 nan 0.000 0.436 105 D N -0.111 120.384 120.400 0.158 0.000 2.117 105 D HA -0.157 4.484 4.640 0.001 0.000 0.197 105 D C 1.780 178.241 176.300 0.268 0.000 0.987 105 D CA 1.221 55.306 54.000 0.142 0.000 0.829 105 D CB -0.298 40.518 40.800 0.027 0.000 0.961 105 D HN 0.147 nan 8.370 nan 0.000 0.460 106 Y N 0.278 120.745 120.300 0.277 0.000 2.081 106 Y HA -0.215 4.335 4.550 0.001 0.000 0.280 106 Y C 2.424 178.519 175.900 0.325 0.000 1.163 106 Y CA 0.578 58.832 58.100 0.258 0.000 1.135 106 Y CB -0.974 37.619 38.460 0.222 0.000 0.970 106 Y HN 0.204 nan 8.280 nan 0.000 0.498 107 W N 1.448 123.002 121.300 0.424 0.000 2.335 107 W HA -0.252 4.407 4.660 -0.000 0.000 0.311 107 W C 1.416 178.008 176.519 0.122 0.000 1.213 107 W CA 2.027 59.491 57.345 0.198 0.000 1.274 107 W CB -0.522 28.961 29.460 0.037 0.000 1.148 107 W HN 0.143 nan 8.180 nan 0.000 0.498 108 N N 0.760 119.672 118.700 0.354 0.000 2.443 108 N HA -0.139 4.601 4.740 0.001 0.000 0.184 108 N C 0.738 176.318 175.510 0.117 0.000 1.037 108 N CA 1.016 54.188 53.050 0.204 0.000 0.896 108 N CB -0.696 37.913 38.487 0.202 0.000 0.959 108 N HN 0.213 nan 8.380 nan 0.000 0.442 109 N N -0.184 118.610 118.700 0.157 0.000 2.235 109 N HA 0.115 4.855 4.740 0.001 0.000 0.209 109 N C 0.738 176.293 175.510 0.075 0.000 1.122 109 N CA 0.348 53.486 53.050 0.146 0.000 0.845 109 N CB 0.624 39.271 38.487 0.267 0.000 1.004 109 N HN 0.234 nan 8.380 nan 0.000 0.499 110 G N 0.987 109.766 108.800 -0.036 0.000 2.143 110 G HA2 -0.263 3.698 3.960 0.001 0.000 0.248 110 G HA3 -0.263 3.698 3.960 0.001 0.000 0.248 110 G C -0.035 174.806 174.900 -0.097 0.000 0.991 110 G CA -0.233 44.788 45.100 -0.131 0.000 0.689 110 G HN 0.338 nan 8.290 nan 0.000 0.522 111 I N 0.655 121.221 120.570 -0.008 0.000 2.306 111 I HA 0.379 4.550 4.170 0.001 0.000 0.288 111 I C 1.229 177.428 176.117 0.136 0.000 1.036 111 I CA -0.629 60.691 61.300 0.034 0.000 1.221 111 I CB 0.937 38.940 38.000 0.005 0.000 1.385 111 I HN 0.055 nan 8.210 nan 0.000 0.472 112 R N 4.220 124.769 120.500 0.083 0.000 2.596 112 R HA 0.218 4.559 4.340 0.001 0.000 0.369 112 R C -0.051 176.490 176.300 0.402 0.000 1.042 112 R CA -0.283 55.923 56.100 0.176 0.000 1.120 112 R CB 0.503 30.616 30.300 -0.311 0.000 1.353 112 R HN 0.610 nan 8.270 nan 0.000 0.564 113 H N 0.351 119.517 119.070 0.159 0.000 2.744 113 H HA 0.475 5.032 4.556 0.002 0.000 0.339 113 H C -1.150 174.142 175.328 -0.061 0.000 1.004 113 H CA -0.629 55.439 56.048 0.034 0.000 1.257 113 H CB 1.245 30.940 29.762 -0.112 0.000 1.552 113 H HN -0.053 nan 8.280 nan 0.000 0.522 114 I N 5.586 126.222 120.570 0.110 0.000 2.509 114 I HA 0.174 4.345 4.170 0.001 0.000 0.293 114 I C -0.432 175.609 176.117 -0.127 0.000 1.020 114 I CA -1.186 60.020 61.300 -0.157 0.000 1.088 114 I CB 2.306 40.135 38.000 -0.286 0.000 1.267 114 I HN 0.348 nan 8.210 nan 0.000 0.430 115 V N 5.493 125.259 119.914 -0.247 0.000 2.368 115 V HA 0.389 4.510 4.120 0.001 0.000 0.266 115 V C 0.559 176.550 176.094 -0.172 0.000 1.045 115 V CA -0.446 61.687 62.300 -0.278 0.000 0.899 115 V CB 0.894 32.333 31.823 -0.641 0.000 1.006 115 V HN 0.793 nan 8.190 nan 0.000 0.470 116 A N 7.408 130.168 122.820 -0.101 0.000 2.252 116 A HA 0.843 5.163 4.320 0.001 0.000 0.309 116 A C -0.610 176.970 177.584 -0.007 0.000 1.285 116 A CA -0.281 51.729 52.037 -0.045 0.000 0.900 116 A CB 0.171 19.147 19.000 -0.040 0.000 1.157 116 A HN 0.783 nan 8.150 nan 0.000 0.536 117 L N 1.486 122.729 121.223 0.034 0.000 2.327 117 L HA 0.565 4.905 4.340 0.001 0.000 0.258 117 L C 1.460 178.376 176.870 0.077 0.000 1.024 117 L CA -0.765 54.117 54.840 0.070 0.000 0.825 117 L CB 1.815 43.939 42.059 0.109 0.000 1.386 117 L HN 0.862 nan 8.230 nan 0.000 0.417 118 R N 0.913 121.458 120.500 0.075 0.000 2.080 118 R HA 0.279 4.619 4.340 0.001 0.000 0.222 118 R C 0.410 176.743 176.300 0.054 0.000 1.107 118 R CA 0.935 57.061 56.100 0.043 0.000 0.980 118 R CB 0.196 30.504 30.300 0.012 0.000 0.879 118 R HN 0.930 nan 8.270 nan 0.000 0.439 119 G N 1.272 110.120 108.800 0.080 0.000 2.730 119 G HA2 -0.180 3.780 3.960 0.001 0.000 0.686 119 G HA3 -0.180 3.780 3.960 0.001 0.000 0.686 119 G C -1.412 173.520 174.900 0.053 0.000 1.343 119 G CA -0.354 44.792 45.100 0.077 0.000 0.826 119 G HN 0.347 nan 8.290 nan 0.000 0.582 120 D N -0.383 120.044 120.400 0.045 0.000 2.362 120 D HA 0.522 5.163 4.640 0.001 0.000 0.242 120 D C 1.424 177.729 176.300 0.007 0.000 1.132 120 D CA 0.752 54.773 54.000 0.034 0.000 0.907 120 D CB 0.640 41.451 40.800 0.018 0.000 1.195 120 D HN 1.453 nan 8.370 nan 0.000 0.429 121 L N 2.036 123.260 121.223 0.002 0.000 2.499 121 L HA 0.223 4.564 4.340 0.001 0.000 0.273 121 L C -1.203 175.660 176.870 -0.012 0.000 1.195 121 L CA -1.114 53.717 54.840 -0.014 0.000 0.882 121 L CB -1.590 40.461 42.059 -0.014 0.000 1.133 121 L HN 0.411 nan 8.230 nan 0.000 0.483 130 M N 1.117 120.634 119.600 -0.138 0.000 2.249 130 M HA 0.502 4.982 4.480 0.001 0.000 0.340 130 M C -0.613 175.549 176.300 -0.231 0.000 1.166 130 M CA 0.383 55.629 55.300 -0.090 0.000 1.115 130 M CB 0.020 32.598 32.600 -0.036 0.000 1.606 130 M HN 0.595 nan 8.290 nan 0.000 0.448 131 Y N -0.204 120.092 120.300 -0.007 0.000 2.596 131 Y HA 0.430 4.981 4.550 0.001 0.000 0.326 131 Y C 1.109 177.004 175.900 -0.008 0.000 1.167 131 Y CA -0.287 57.804 58.100 -0.015 0.000 1.246 131 Y CB 1.085 39.531 38.460 -0.024 0.000 1.347 131 Y HN 0.794 nan 8.280 nan 0.000 0.515 132 A N 0.056 122.977 122.820 0.169 0.000 1.940 132 A HA -0.217 4.104 4.320 0.001 0.000 0.219 132 A C 2.215 179.844 177.584 0.076 0.000 1.176 132 A CA 2.287 54.379 52.037 0.092 0.000 0.631 132 A CB -1.329 17.721 19.000 0.083 0.000 0.814 132 A HN 0.790 nan 8.150 nan 0.000 0.446 133 S N 0.305 116.057 115.700 0.087 0.000 2.400 133 S HA -0.213 4.258 4.470 0.001 0.000 0.232 133 S C 1.394 176.024 174.600 0.051 0.000 1.025 133 S CA 1.468 59.700 58.200 0.054 0.000 0.993 133 S CB -0.574 62.647 63.200 0.035 0.000 0.808 133 S HN 0.586 nan 8.310 nan 0.000 0.478 134 D N 1.334 121.778 120.400 0.073 0.000 2.144 134 D HA -0.029 4.612 4.640 0.001 0.000 0.200 134 D C 1.897 178.218 176.300 0.035 0.000 0.978 134 D CA 0.949 54.982 54.000 0.055 0.000 0.833 134 D CB -0.341 40.501 40.800 0.069 0.000 0.961 134 D HN 0.395 nan 8.370 nan 0.000 0.470 135 L N 0.951 122.194 121.223 0.033 0.000 2.056 135 L HA -0.114 4.227 4.340 0.001 0.000 0.207 135 L C 2.268 179.141 176.870 0.005 0.000 1.078 135 L CA 1.175 56.023 54.840 0.014 0.000 0.749 135 L CB -0.483 41.584 42.059 0.013 0.000 0.901 135 L HN -0.180 nan 8.230 nan 0.000 0.433 136 V N -0.439 119.482 119.914 0.012 0.000 2.252 136 V HA -0.353 3.768 4.120 0.001 0.000 0.249 136 V C 2.493 178.598 176.094 0.018 0.000 1.056 136 V CA 2.398 64.704 62.300 0.010 0.000 1.022 136 V CB -1.301 30.530 31.823 0.014 0.000 0.641 136 V HN 0.550 nan 8.190 nan 0.000 0.445 137 T N 0.289 114.854 114.554 0.020 0.000 2.684 137 T HA -0.215 4.135 4.350 0.001 0.000 0.267 137 T C 1.909 176.621 174.700 0.021 0.000 1.036 137 T CA 1.994 64.106 62.100 0.019 0.000 1.148 137 T CB -0.371 68.507 68.868 0.017 0.000 0.863 137 T HN 0.423 nan 8.240 nan 0.000 0.436 138 L N 0.476 121.710 121.223 0.018 0.000 2.042 138 L HA -0.072 4.269 4.340 0.001 0.000 0.210 138 L C 2.236 179.123 176.870 0.029 0.000 1.076 138 L CA 1.452 56.303 54.840 0.018 0.000 0.749 138 L CB -0.314 41.752 42.059 0.012 0.000 0.893 138 L HN 0.267 nan 8.230 nan 0.000 0.432 139 L N -0.342 120.895 121.223 0.022 0.000 2.056 139 L HA -0.199 4.141 4.340 0.001 0.000 0.207 139 L C 2.729 179.707 176.870 0.181 0.000 1.078 139 L CA 1.144 56.011 54.840 0.045 0.000 0.749 139 L CB -0.643 41.361 42.059 -0.092 0.000 0.901 139 L HN 0.210 nan 8.230 nan 0.000 0.433 140 K N 0.339 120.809 120.400 0.116 0.000 2.209 140 K HA -0.175 4.146 4.320 0.001 0.000 0.204 140 K C 1.846 178.463 176.600 0.028 0.000 1.048 140 K CA 1.208 57.549 56.287 0.090 0.000 0.940 140 K CB -0.140 32.390 32.500 0.050 0.000 0.729 140 K HN 0.480 nan 8.250 nan 0.000 0.451 141 E N 0.480 120.694 120.200 0.023 0.000 2.152 141 E HA -0.100 4.250 4.350 0.001 0.000 0.192 141 E C 2.018 178.600 176.600 -0.030 0.000 0.983 141 E CA 0.641 57.036 56.400 -0.008 0.000 0.818 141 E CB 0.091 29.791 29.700 -0.001 0.000 0.758 141 E HN -0.005 nan 8.360 nan 0.000 0.467 142 V N 0.699 120.619 119.914 0.010 0.000 2.323 142 V HA -0.013 4.107 4.120 0.001 0.000 0.244 142 V C 0.813 176.772 176.094 -0.226 0.000 1.041 142 V CA 1.296 63.585 62.300 -0.019 0.000 1.025 142 V CB -0.053 31.852 31.823 0.136 0.000 0.656 142 V HN 0.309 nan 8.190 nan 0.000 0.451 143 A N -0.916 121.729 122.820 -0.291 0.000 2.566 143 A HA 0.483 4.804 4.320 0.001 0.000 0.290 143 A C -1.299 175.916 177.584 -0.615 0.000 1.071 143 A CA -0.253 51.269 52.037 -0.858 0.000 0.658 143 A CB 0.694 18.457 19.000 -2.061 0.000 1.285 143 A HN 0.078 nan 8.150 nan 0.000 0.427 144 D N 0.766 120.775 120.400 -0.653 0.000 2.934 144 D HA 0.381 5.021 4.640 0.001 0.000 0.237 144 D C -0.520 175.809 176.300 0.049 0.000 1.158 144 D CA 0.200 54.098 54.000 -0.170 0.000 0.971 144 D CB -1.106 39.660 40.800 -0.056 0.000 1.123 144 D HN 0.282 nan 8.370 nan 0.000 0.467 145 F N 0.753 120.792 119.950 0.149 0.000 2.553 145 F HA 0.069 4.597 4.527 0.001 0.000 0.356 145 F C 1.493 177.358 175.800 0.109 0.000 1.142 145 F CA -0.108 58.046 58.000 0.255 0.000 1.322 145 F CB 0.496 39.607 39.000 0.186 0.000 1.126 145 F HN 0.024 nan 8.300 nan 0.000 0.599 146 D N 3.276 123.835 120.400 0.265 0.000 2.390 146 D HA 0.299 4.939 4.640 0.001 0.000 0.249 146 D C -0.155 176.185 176.300 0.066 0.000 1.144 146 D CA 0.460 54.470 54.000 0.016 0.000 0.880 146 D CB 0.807 41.459 40.800 -0.247 0.000 1.182 146 D HN 0.243 nan 8.370 nan 0.000 0.451 147 I N 1.568 122.135 120.570 -0.005 0.000 2.447 147 I HA 0.130 4.300 4.170 0.001 0.000 0.287 147 I C -0.113 175.983 176.117 -0.034 0.000 1.023 147 I CA -0.523 60.791 61.300 0.023 0.000 1.083 147 I CB 1.769 39.786 38.000 0.028 0.000 1.245 147 I HN 0.030 nan 8.210 nan 0.000 0.434 148 S N 5.216 120.912 115.700 -0.006 0.000 2.509 148 S HA 0.743 5.213 4.470 0.001 0.000 0.297 148 S C -0.292 174.270 174.600 -0.063 0.000 1.118 148 S CA -0.681 57.493 58.200 -0.044 0.000 1.074 148 S CB 2.134 65.324 63.200 -0.018 0.000 1.038 148 S HN 0.465 nan 8.310 nan 0.000 0.498 149 V N -0.416 119.464 119.914 -0.056 0.000 3.040 149 V HA 0.988 5.108 4.120 0.001 0.000 0.312 149 V C -0.142 175.916 176.094 -0.059 0.000 1.115 149 V CA -1.486 60.788 62.300 -0.043 0.000 0.998 149 V CB 1.239 33.056 31.823 -0.009 0.000 1.042 149 V HN 0.937 nan 8.190 nan 0.000 0.433 150 A N 1.651 124.437 122.820 -0.056 0.000 2.409 150 A HA 0.870 5.190 4.320 0.001 0.000 0.262 150 A C 0.354 177.779 177.584 -0.265 0.000 1.113 150 A CA 0.246 52.179 52.037 -0.172 0.000 0.790 150 A CB 0.147 19.075 19.000 -0.120 0.000 1.046 150 A HN 2.243 nan 8.150 nan 0.000 0.496 151 A N 1.792 124.363 122.820 -0.415 0.000 2.380 151 A HA 0.754 5.074 4.320 0.001 0.000 0.315 151 A C -1.387 175.738 177.584 -0.764 0.000 1.101 151 A CA -0.467 51.368 52.037 -0.337 0.000 0.771 151 A CB 0.854 19.865 19.000 0.018 0.000 1.287 151 A HN 0.814 nan 8.150 nan 0.000 0.436 152 Y N 1.537 121.661 120.300 -0.293 0.000 2.646 152 Y HA 0.353 4.904 4.550 0.001 0.000 0.334 152 Y C -2.051 173.381 175.900 -0.779 0.000 1.004 152 Y CA -1.890 55.986 58.100 -0.374 0.000 1.301 152 Y CB 1.536 39.909 38.460 -0.145 0.000 1.093 152 Y HN 0.528 nan 8.280 nan 0.000 0.530 153 P HA -0.159 nan 4.420 nan 0.000 0.219 153 P C 0.357 177.450 177.300 -0.345 0.000 1.146 153 P CA 1.583 64.126 63.100 -0.929 0.000 0.808 153 P CB 0.398 31.782 31.700 -0.526 0.000 0.779 154 E N -1.181 118.907 120.200 -0.187 0.000 2.501 154 E HA 0.243 4.594 4.350 0.001 0.000 0.200 154 E C -0.715 175.856 176.600 -0.049 0.000 1.016 154 E CA -0.278 56.077 56.400 -0.077 0.000 0.921 154 E CB 0.467 30.138 29.700 -0.048 0.000 1.034 154 E HN -0.196 nan 8.360 nan 0.000 0.468 155 V N 1.933 121.827 119.914 -0.033 0.000 3.401 155 V HA -0.235 3.886 4.120 0.001 0.000 0.488 155 V C 0.068 176.112 176.094 -0.084 0.000 0.682 155 V CA 0.151 62.449 62.300 -0.002 0.000 2.033 155 V CB -0.883 30.940 31.823 -0.000 0.000 2.477 155 V HN 0.602 nan 8.190 nan 0.000 0.503 156 H N 7.595 126.486 119.070 -0.299 0.000 3.001 156 H HA 0.068 4.625 4.556 0.001 0.000 0.334 156 H C -1.481 173.674 175.328 -0.289 0.000 1.034 156 H CA -0.262 55.433 56.048 -0.588 0.000 1.420 156 H CB 1.664 30.953 29.762 -0.787 0.000 1.405 156 H HN 0.416 nan 8.280 nan 0.000 0.593 157 P HA -0.123 nan 4.420 nan 0.000 0.218 157 P C 0.518 177.728 177.300 -0.149 0.000 1.146 157 P CA 1.480 64.368 63.100 -0.354 0.000 0.813 157 P CB 0.213 31.665 31.700 -0.414 0.000 0.778 158 E N -1.148 119.067 120.200 0.026 0.000 2.474 158 E HA 0.218 4.569 4.350 0.001 0.000 0.195 158 E C 0.603 177.267 176.600 0.106 0.000 1.039 158 E CA -0.386 56.091 56.400 0.129 0.000 0.881 158 E CB 0.035 29.870 29.700 0.224 0.000 0.970 158 E HN 0.134 nan 8.360 nan 0.000 0.486 159 A N 1.371 124.250 122.820 0.098 0.000 2.462 159 A HA 0.291 4.612 4.320 0.001 0.000 0.243 159 A C 1.469 179.061 177.584 0.013 0.000 1.076 159 A CA 0.590 52.648 52.037 0.035 0.000 0.773 159 A CB 0.302 19.317 19.000 0.026 0.000 1.010 159 A HN 0.248 nan 8.150 nan 0.000 0.493 160 K N 0.939 121.339 120.400 0.000 0.000 2.283 160 K HA 0.235 4.556 4.320 0.001 0.000 0.202 160 K C 0.827 177.426 176.600 -0.002 0.000 1.048 160 K CA 1.744 58.029 56.287 -0.003 0.000 0.948 160 K CB -0.731 31.763 32.500 -0.011 0.000 0.742 160 K HN 2.079 nan 8.250 nan 0.000 0.458 161 S N -4.590 111.110 115.700 0.000 0.000 2.595 161 S HA 0.596 5.066 4.470 0.001 0.000 0.270 161 S C 0.988 175.598 174.600 0.017 0.000 1.145 161 S CA -0.084 58.119 58.200 0.005 0.000 0.825 161 S CB 1.090 64.290 63.200 0.001 0.000 1.107 161 S HN 0.700 nan 8.310 nan 0.000 0.461 162 A N 0.653 123.488 122.820 0.025 0.000 1.972 162 A HA -0.029 4.292 4.320 0.001 0.000 0.219 162 A C 2.002 179.618 177.584 0.052 0.000 1.169 162 A CA 1.977 54.043 52.037 0.049 0.000 0.635 162 A CB -1.097 17.934 19.000 0.052 0.000 0.810 162 A HN 0.772 nan 8.150 nan 0.000 0.446 163 Q N -0.372 119.444 119.800 0.026 0.000 2.079 163 Q HA 0.051 4.392 4.340 0.001 0.000 0.200 163 Q C 2.346 178.352 176.000 0.010 0.000 0.974 163 Q CA 1.803 57.615 55.803 0.014 0.000 0.840 163 Q CB -0.562 28.176 28.738 -0.000 0.000 0.898 163 Q HN 0.642 nan 8.270 nan 0.000 0.430 164 A N 0.459 123.281 122.820 0.003 0.000 1.933 164 A HA -0.225 4.096 4.320 0.001 0.000 0.218 164 A C 1.815 179.396 177.584 -0.004 0.000 1.175 164 A CA 1.857 53.886 52.037 -0.014 0.000 0.628 164 A CB -0.657 18.327 19.000 -0.026 0.000 0.814 164 A HN 0.356 nan 8.150 nan 0.000 0.444 165 D N -0.861 119.555 120.400 0.027 0.000 2.144 165 D HA -0.101 4.540 4.640 0.001 0.000 0.200 165 D C 1.748 178.113 176.300 0.108 0.000 0.978 165 D CA 0.895 54.931 54.000 0.061 0.000 0.833 165 D CB -0.133 40.721 40.800 0.089 0.000 0.961 165 D HN 0.245 nan 8.370 nan 0.000 0.470 166 L N 0.136 121.425 121.223 0.110 0.000 2.056 166 L HA -0.002 4.338 4.340 0.001 0.000 0.207 166 L C 2.037 178.927 176.870 0.035 0.000 1.078 166 L CA 1.407 56.308 54.840 0.101 0.000 0.749 166 L CB -0.457 41.634 42.059 0.053 0.000 0.901 166 L HN 0.124 nan 8.230 nan 0.000 0.433 167 L N -0.481 120.747 121.223 0.010 0.000 2.201 167 L HA -0.175 4.166 4.340 0.001 0.000 0.212 167 L C 2.239 179.101 176.870 -0.013 0.000 1.105 167 L CA 1.193 56.026 54.840 -0.013 0.000 0.775 167 L CB -0.647 41.398 42.059 -0.024 0.000 0.913 167 L HN 0.430 nan 8.230 nan 0.000 0.440 168 N N 0.631 119.328 118.700 -0.006 0.000 2.142 168 N HA -0.221 4.520 4.740 0.001 0.000 0.186 168 N C 1.782 177.304 175.510 0.021 0.000 1.023 168 N CA 1.079 54.121 53.050 -0.013 0.000 0.852 168 N CB -0.113 38.358 38.487 -0.026 0.000 0.998 168 N HN 0.132 nan 8.380 nan 0.000 0.424 169 L N 1.334 122.593 121.223 0.060 0.000 2.042 169 L HA -0.105 4.236 4.340 0.001 0.000 0.210 169 L C 2.188 179.072 176.870 0.023 0.000 1.076 169 L CA 1.839 56.721 54.840 0.069 0.000 0.749 169 L CB -0.843 41.294 42.059 0.129 0.000 0.893 169 L HN 0.202 nan 8.230 nan 0.000 0.432 170 K N -0.590 119.812 120.400 0.003 0.000 2.063 170 K HA -0.268 4.053 4.320 0.001 0.000 0.208 170 K C 2.431 179.023 176.600 -0.013 0.000 1.048 170 K CA 1.713 57.990 56.287 -0.017 0.000 0.928 170 K CB -0.222 32.260 32.500 -0.029 0.000 0.713 170 K HN 0.334 nan 8.250 nan 0.000 0.442 171 R N 0.902 121.395 120.500 -0.012 0.000 2.091 171 R HA -0.141 4.200 4.340 0.001 0.000 0.238 171 R C 1.930 178.228 176.300 -0.003 0.000 1.136 171 R CA 1.854 57.947 56.100 -0.013 0.000 0.959 171 R CB 0.023 30.310 30.300 -0.023 0.000 0.856 171 R HN 0.143 nan 8.270 nan 0.000 0.437 172 K N -0.279 120.125 120.400 0.005 0.000 2.097 172 K HA -0.064 4.256 4.320 0.001 0.000 0.205 172 K C 2.040 178.642 176.600 0.004 0.000 1.050 172 K CA 1.377 57.671 56.287 0.011 0.000 0.938 172 K CB 0.021 32.534 32.500 0.022 0.000 0.718 172 K HN 0.059 nan 8.250 nan 0.000 0.442 173 V N 2.204 122.117 119.914 -0.002 0.000 2.307 173 V HA -0.225 3.896 4.120 0.001 0.000 0.245 173 V C 1.572 177.660 176.094 -0.010 0.000 1.045 173 V CA 1.883 64.177 62.300 -0.009 0.000 1.024 173 V CB -0.416 31.397 31.823 -0.017 0.000 0.651 173 V HN 0.251 nan 8.190 nan 0.000 0.449 174 D N 0.551 120.944 120.400 -0.011 0.000 2.178 174 D HA -0.102 4.538 4.640 0.001 0.000 0.201 174 D C 2.098 178.394 176.300 -0.006 0.000 0.980 174 D CA 1.505 55.498 54.000 -0.011 0.000 0.842 174 D CB -0.234 40.558 40.800 -0.014 0.000 0.948 174 D HN 0.461 nan 8.370 nan 0.000 0.472 175 A N -0.537 122.282 122.820 -0.002 0.000 2.119 175 A HA 0.323 4.643 4.320 0.001 0.000 0.217 175 A C 1.825 179.414 177.584 0.008 0.000 1.153 175 A CA 1.594 53.633 52.037 0.004 0.000 0.692 175 A CB 0.077 19.082 19.000 0.009 0.000 0.799 175 A HN 0.314 nan 8.150 nan 0.000 0.458 176 G N -2.934 105.869 108.800 0.005 0.000 2.559 176 G HA2 0.279 4.240 3.960 0.001 0.000 0.202 176 G HA3 0.279 4.240 3.960 0.001 0.000 0.202 176 G C 0.288 175.191 174.900 0.006 0.000 0.992 176 G CA -0.016 45.089 45.100 0.009 0.000 0.764 176 G HN 1.270 nan 8.290 nan 0.000 0.525 177 A N 1.038 123.858 122.820 -0.001 0.000 2.488 177 A HA 0.532 4.852 4.320 0.001 0.000 0.249 177 A C 1.127 178.695 177.584 -0.026 0.000 1.083 177 A CA 0.825 52.854 52.037 -0.013 0.000 0.768 177 A CB 0.164 19.157 19.000 -0.012 0.000 1.017 177 A HN 0.880 nan 8.150 nan 0.000 0.496 178 N N 1.742 120.415 118.700 -0.046 0.000 2.184 178 N HA 0.098 4.839 4.740 0.001 0.000 0.206 178 N C 0.009 175.476 175.510 -0.072 0.000 1.151 178 N CA 0.010 53.026 53.050 -0.057 0.000 0.878 178 N CB 0.404 38.855 38.487 -0.062 0.000 1.014 178 N HN 0.624 nan 8.380 nan 0.000 0.512 179 R N -0.276 120.179 120.500 -0.076 0.000 2.725 179 R HA 0.749 5.090 4.340 0.001 0.000 0.277 179 R C -1.473 174.803 176.300 -0.040 0.000 0.987 179 R CA -0.796 55.268 56.100 -0.061 0.000 0.901 179 R CB 2.281 32.530 30.300 -0.085 0.000 1.207 179 R HN 0.126 nan 8.270 nan 0.000 0.463 180 A N 3.477 126.286 122.820 -0.019 0.000 2.331 180 A HA 0.676 4.997 4.320 0.001 0.000 0.320 180 A C -0.612 176.966 177.584 -0.009 0.000 1.138 180 A CA -0.639 51.394 52.037 -0.007 0.000 0.790 180 A CB 0.697 19.716 19.000 0.032 0.000 1.206 180 A HN 0.632 nan 8.150 nan 0.000 0.470 181 I N 2.270 122.810 120.570 -0.049 0.000 2.433 181 I HA 0.350 4.520 4.170 0.001 0.000 0.292 181 I C 0.696 176.786 176.117 -0.045 0.000 1.001 181 I CA -0.505 60.754 61.300 -0.070 0.000 1.119 181 I CB 2.439 40.318 38.000 -0.202 0.000 1.289 181 I HN 0.778 nan 8.210 nan 0.000 0.438 182 T N 1.912 116.488 114.554 0.037 0.000 2.913 182 T HA 0.285 4.635 4.350 0.001 0.000 0.287 182 T C -0.082 174.673 174.700 0.092 0.000 1.008 182 T CA -0.659 61.455 62.100 0.024 0.000 1.067 182 T CB 1.533 70.516 68.868 0.191 0.000 0.996 182 T HN 0.496 nan 8.240 nan 0.000 0.513 183 Q N 1.430 121.178 119.800 -0.087 0.000 2.414 183 Q HA 0.252 4.593 4.340 0.001 0.000 0.288 183 Q C -0.225 175.821 176.000 0.076 0.000 1.086 183 Q CA -0.239 55.529 55.803 -0.058 0.000 0.943 183 Q CB -0.169 28.467 28.738 -0.170 0.000 1.282 183 Q HN 0.656 nan 8.270 nan 0.000 0.438 184 F N 1.945 121.939 119.950 0.073 0.000 2.490 184 F HA 0.526 5.053 4.527 0.001 0.000 0.336 184 F C -0.319 175.368 175.800 -0.190 0.000 1.178 184 F CA -0.979 56.944 58.000 -0.129 0.000 1.301 184 F CB 0.158 39.015 39.000 -0.239 0.000 1.175 184 F HN 0.371 nan 8.300 nan 0.000 0.593 185 F N -1.529 118.306 119.950 -0.192 0.000 2.668 185 F HA 0.654 5.181 4.527 0.001 0.000 0.309 185 F C -1.143 174.368 175.800 -0.482 0.000 1.117 185 F CA -1.718 56.121 58.000 -0.268 0.000 0.951 185 F CB 0.942 39.900 39.000 -0.071 0.000 1.323 185 F HN 0.421 nan 8.300 nan 0.000 0.451 186 F N -1.013 119.172 119.950 0.391 0.000 2.728 186 F HA 0.216 4.744 4.527 0.001 0.000 0.314 186 F C 0.435 176.460 175.800 0.374 0.000 1.094 186 F CA -0.251 57.929 58.000 0.300 0.000 1.217 186 F CB 0.566 39.664 39.000 0.165 0.000 1.056 186 F HN 0.445 nan 8.300 nan 0.000 0.577 187 D N 1.107 121.812 120.400 0.509 0.000 2.456 187 D HA 0.170 4.811 4.640 0.001 0.000 0.219 187 D C 1.114 177.649 176.300 0.391 0.000 1.126 187 D CA 0.220 54.458 54.000 0.396 0.000 0.890 187 D CB 1.364 42.323 40.800 0.264 0.000 1.025 187 D HN -0.056 nan 8.370 nan 0.000 0.511 188 V N 4.149 124.317 119.914 0.422 0.000 2.407 188 V HA -0.198 3.922 4.120 0.001 0.000 0.248 188 V C 2.168 178.387 176.094 0.207 0.000 1.055 188 V CA 1.553 64.082 62.300 0.381 0.000 1.049 188 V CB -0.387 31.659 31.823 0.373 0.000 0.662 188 V HN 0.591 nan 8.190 nan 0.000 0.455 189 E N -0.135 120.173 120.200 0.181 0.000 2.153 189 E HA -0.220 4.130 4.350 0.001 0.000 0.194 189 E C 2.401 179.033 176.600 0.052 0.000 0.988 189 E CA 1.427 57.895 56.400 0.114 0.000 0.811 189 E CB -0.233 29.535 29.700 0.114 0.000 0.746 189 E HN 0.557 nan 8.360 nan 0.000 0.466 190 S N 0.266 115.988 115.700 0.036 0.000 2.368 190 S HA -0.222 4.248 4.470 0.001 0.000 0.225 190 S C 1.944 176.468 174.600 -0.128 0.000 1.030 190 S CA 1.249 59.431 58.200 -0.029 0.000 0.999 190 S CB -0.315 62.873 63.200 -0.020 0.000 0.844 190 S HN 0.448 nan 8.310 nan 0.000 0.459 191 Y N 1.796 121.832 120.300 -0.440 0.000 2.145 191 Y HA -0.034 4.516 4.550 0.000 0.000 0.286 191 Y C 1.899 177.705 175.900 -0.158 0.000 1.145 191 Y CA 1.806 59.583 58.100 -0.539 0.000 1.148 191 Y CB -0.445 37.327 38.460 -1.148 0.000 0.981 191 Y HN 0.256 nan 8.280 nan 0.000 0.507 192 L N -0.170 120.982 121.223 -0.119 0.000 2.093 192 L HA -0.194 4.147 4.340 0.001 0.000 0.208 192 L C 2.693 179.464 176.870 -0.166 0.000 1.085 192 L CA 1.397 56.158 54.840 -0.132 0.000 0.755 192 L CB -0.544 41.547 42.059 0.054 0.000 0.904 192 L HN 0.143 nan 8.230 nan 0.000 0.435 193 R N -0.668 119.777 120.500 -0.091 0.000 2.073 193 R HA -0.196 4.145 4.340 0.001 0.000 0.234 193 R C 2.321 178.570 176.300 -0.084 0.000 1.134 193 R CA 1.768 57.831 56.100 -0.062 0.000 0.952 193 R CB -0.468 29.826 30.300 -0.010 0.000 0.850 193 R HN 0.191 nan 8.270 nan 0.000 0.433 194 F N 1.710 121.511 119.950 -0.248 0.000 2.126 194 F HA -0.207 4.321 4.527 0.001 0.000 0.299 194 F C 2.548 178.169 175.800 -0.299 0.000 1.096 194 F CA 1.586 59.435 58.000 -0.250 0.000 1.255 194 F CB -0.194 38.646 39.000 -0.267 0.000 0.997 194 F HN -0.158 nan 8.300 nan 0.000 0.479 195 R N 0.286 120.513 120.500 -0.455 0.000 2.091 195 R HA -0.191 4.149 4.340 0.001 0.000 0.238 195 R C 1.935 178.022 176.300 -0.355 0.000 1.136 195 R CA 2.118 57.926 56.100 -0.486 0.000 0.959 195 R CB -0.597 29.387 30.300 -0.526 0.000 0.856 195 R HN 0.254 nan 8.270 nan 0.000 0.437 196 D N -0.017 120.223 120.400 -0.266 0.000 2.117 196 D HA -0.131 4.509 4.640 0.001 0.000 0.197 196 D C 2.002 178.175 176.300 -0.211 0.000 0.987 196 D CA 1.047 54.933 54.000 -0.190 0.000 0.829 196 D CB -0.094 40.631 40.800 -0.126 0.000 0.961 196 D HN 0.280 nan 8.370 nan 0.000 0.460 197 R N 0.015 120.359 120.500 -0.259 0.000 2.120 197 R HA -0.058 4.282 4.340 0.001 0.000 0.234 197 R C 2.484 178.590 176.300 -0.323 0.000 1.123 197 R CA 0.650 56.599 56.100 -0.252 0.000 0.975 197 R CB -0.535 29.634 30.300 -0.218 0.000 0.866 197 R HN 0.244 nan 8.270 nan 0.000 0.446 198 C N 0.113 119.118 119.300 -0.492 0.000 2.429 198 C HA -0.063 4.398 4.460 0.001 0.000 0.277 198 C C 2.759 177.600 174.990 -0.248 0.000 1.262 198 C CA 0.459 59.217 59.018 -0.432 0.000 1.733 198 C CB -0.658 26.763 27.740 -0.531 0.000 2.010 198 C HN 0.267 nan 8.230 nan 0.000 0.483 199 V N 0.798 120.584 119.914 -0.213 0.000 2.343 199 V HA -0.204 3.917 4.120 0.001 0.000 0.247 199 V C 2.452 178.475 176.094 -0.118 0.000 1.051 199 V CA 2.401 64.616 62.300 -0.142 0.000 1.036 199 V CB -0.785 30.966 31.823 -0.120 0.000 0.654 199 V HN 0.567 nan 8.190 nan 0.000 0.451 200 S N 0.355 115.980 115.700 -0.125 0.000 2.400 200 S HA -0.137 4.334 4.470 0.001 0.000 0.232 200 S C 1.891 176.438 174.600 -0.089 0.000 1.025 200 S CA 1.330 59.472 58.200 -0.096 0.000 0.993 200 S CB -0.364 62.781 63.200 -0.091 0.000 0.808 200 S HN 0.660 nan 8.310 nan 0.000 0.478 201 A N 0.172 122.926 122.820 -0.109 0.000 2.278 201 A HA 0.519 4.839 4.320 0.001 0.000 0.212 201 A C 1.539 179.075 177.584 -0.080 0.000 1.213 201 A CA 0.610 52.593 52.037 -0.091 0.000 0.840 201 A CB -0.732 18.206 19.000 -0.104 0.000 0.866 201 A HN 0.836 nan 8.150 nan 0.000 0.489 202 G N -0.513 108.238 108.800 -0.082 0.000 2.143 202 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 202 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 202 G C 0.058 174.917 174.900 -0.068 0.000 0.991 202 G CA 0.276 45.336 45.100 -0.067 0.000 0.689 202 G HN 0.497 nan 8.290 nan 0.000 0.522 203 I N 1.595 122.112 120.570 -0.088 0.000 2.396 203 I HA 0.231 4.401 4.170 0.001 0.000 0.289 203 I C 1.009 177.080 176.117 -0.076 0.000 1.056 203 I CA 0.022 61.273 61.300 -0.082 0.000 1.365 203 I CB 0.987 38.924 38.000 -0.105 0.000 1.407 203 I HN 0.251 nan 8.210 nan 0.000 0.509 204 D N 5.539 125.905 120.400 -0.057 0.000 2.363 204 D HA 0.013 4.653 4.640 0.001 0.000 0.214 204 D C 0.320 176.594 176.300 -0.044 0.000 1.093 204 D CA -0.063 53.908 54.000 -0.050 0.000 0.837 204 D CB -0.097 40.679 40.800 -0.040 0.000 0.948 204 D HN 0.229 nan 8.370 nan 0.000 0.507 205 V N -2.120 117.768 119.914 -0.045 0.000 2.743 205 V HA 0.504 4.625 4.120 0.001 0.000 0.301 205 V C 0.214 176.287 176.094 -0.035 0.000 1.057 205 V CA -1.148 61.130 62.300 -0.036 0.000 1.006 205 V CB 1.336 33.140 31.823 -0.032 0.000 1.024 205 V HN -0.182 nan 8.190 nan 0.000 0.473 206 E N 2.482 122.667 120.200 -0.025 0.000 2.392 206 E HA 0.307 4.658 4.350 0.001 0.000 0.264 206 E C -0.503 176.100 176.600 0.005 0.000 1.024 206 E CA -0.221 56.170 56.400 -0.016 0.000 0.903 206 E CB 0.642 30.332 29.700 -0.016 0.000 0.963 206 E HN 0.621 nan 8.360 nan 0.000 0.432 207 I N 5.692 126.284 120.570 0.036 0.000 2.307 207 I HA 0.202 4.373 4.170 0.001 0.000 0.287 207 I C -0.051 176.168 176.117 0.170 0.000 1.054 207 I CA -0.310 61.055 61.300 0.109 0.000 1.218 207 I CB -0.067 38.002 38.000 0.116 0.000 1.398 207 I HN 0.465 nan 8.210 nan 0.000 0.475 208 I N 8.831 129.448 120.570 0.079 0.000 2.396 208 I HA 0.172 4.342 4.170 0.001 0.000 0.289 208 I C -1.886 174.229 176.117 -0.003 0.000 1.056 208 I CA -1.607 59.682 61.300 -0.017 0.000 1.365 208 I CB 1.025 39.000 38.000 -0.042 0.000 1.407 208 I HN 0.222 nan 8.210 nan 0.000 0.509 209 P HA 0.089 nan 4.420 nan 0.000 0.276 209 P C -0.047 177.183 177.300 -0.116 0.000 1.243 209 P CA -0.151 62.899 63.100 -0.084 0.000 0.768 209 P CB 0.829 32.323 31.700 -0.343 0.000 0.856 210 G N 4.713 113.503 108.800 -0.016 0.000 2.355 210 G HA2 0.427 4.387 3.960 0.001 0.000 0.276 210 G HA3 0.427 4.387 3.960 0.001 0.000 0.276 210 G C -0.308 174.478 174.900 -0.190 0.000 1.198 210 G CA -0.373 44.630 45.100 -0.161 0.000 0.876 210 G HN 0.394 nan 8.290 nan 0.000 0.478 211 I N 2.962 123.308 120.570 -0.373 0.000 2.378 211 I HA 0.241 4.412 4.170 0.001 0.000 0.291 211 I C -0.511 175.621 176.117 0.024 0.000 0.992 211 I CA -1.027 60.112 61.300 -0.269 0.000 1.154 211 I CB 1.563 39.310 38.000 -0.421 0.000 1.315 211 I HN 0.265 nan 8.210 nan 0.000 0.448 212 L N 9.858 131.116 121.223 0.058 0.000 2.283 212 L HA 0.565 4.905 4.340 0.001 0.000 0.281 212 L C -2.427 174.514 176.870 0.119 0.000 1.033 212 L CA -1.519 53.360 54.840 0.065 0.000 0.848 212 L CB 0.916 42.773 42.059 -0.336 0.000 1.226 212 L HN 0.257 nan 8.230 nan 0.000 0.429 213 P HA 0.121 nan 4.420 nan 0.000 0.271 213 P C -0.998 176.381 177.300 0.131 0.000 1.226 213 P CA -0.066 63.141 63.100 0.178 0.000 0.765 213 P CB 0.927 32.726 31.700 0.165 0.000 0.835 214 V N 3.369 123.380 119.914 0.161 0.000 2.350 214 V HA 0.152 4.272 4.120 0.001 0.000 0.276 214 V C 1.206 177.373 176.094 0.121 0.000 1.028 214 V CA 0.323 62.665 62.300 0.070 0.000 0.860 214 V CB 0.869 32.673 31.823 -0.032 0.000 0.990 214 V HN 0.694 nan 8.190 nan 0.000 0.453 215 S N 2.586 118.322 115.700 0.059 0.000 2.524 215 S HA 0.171 4.641 4.470 0.001 0.000 0.222 215 S C 0.683 175.315 174.600 0.053 0.000 1.040 215 S CA -0.199 58.058 58.200 0.096 0.000 0.915 215 S CB 0.175 63.419 63.200 0.072 0.000 0.831 215 S HN 0.595 nan 8.310 nan 0.000 0.492 216 N N 0.492 119.171 118.700 -0.034 0.000 2.564 216 N HA 0.321 5.062 4.740 0.001 0.000 0.248 216 N C -0.371 175.035 175.510 -0.174 0.000 0.986 216 N CA -0.653 52.359 53.050 -0.062 0.000 0.921 216 N CB 0.985 39.438 38.487 -0.055 0.000 1.136 216 N HN 0.166 nan 8.380 nan 0.000 0.509 217 F N 4.512 124.224 119.950 -0.397 0.000 2.206 217 F HA 0.098 4.625 4.527 0.001 0.000 0.298 217 F C 1.802 177.408 175.800 -0.323 0.000 1.090 217 F CA 1.342 58.986 58.000 -0.593 0.000 1.323 217 F CB 0.309 38.791 39.000 -0.863 0.000 1.028 217 F HN 0.432 nan 8.300 nan 0.000 0.492 218 K N -0.032 120.240 120.400 -0.214 0.000 2.044 218 K HA -0.301 4.020 4.320 0.001 0.000 0.210 218 K C 2.204 178.627 176.600 -0.296 0.000 1.049 218 K CA 2.044 58.189 56.287 -0.236 0.000 0.927 218 K CB -0.445 32.003 32.500 -0.088 0.000 0.713 218 K HN 0.446 nan 8.250 nan 0.000 0.443 219 Q N 0.450 120.107 119.800 -0.239 0.000 2.046 219 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 219 Q C 2.060 177.902 176.000 -0.263 0.000 0.975 219 Q CA 1.476 57.154 55.803 -0.207 0.000 0.836 219 Q CB -0.108 28.538 28.738 -0.153 0.000 0.896 219 Q HN 0.330 nan 8.270 nan 0.000 0.428 220 A N 1.264 123.872 122.820 -0.355 0.000 1.933 220 A HA -0.220 4.101 4.320 0.001 0.000 0.218 220 A C 2.030 179.396 177.584 -0.363 0.000 1.175 220 A CA 1.735 53.553 52.037 -0.365 0.000 0.628 220 A CB -0.554 18.195 19.000 -0.418 0.000 0.814 220 A HN 0.422 nan 8.150 nan 0.000 0.444 221 K N -0.190 119.839 120.400 -0.618 0.000 2.097 221 K HA -0.148 4.173 4.320 0.001 0.000 0.205 221 K C 2.343 178.793 176.600 -0.250 0.000 1.050 221 K CA 1.738 57.703 56.287 -0.537 0.000 0.938 221 K CB -0.311 31.709 32.500 -0.799 0.000 0.718 221 K HN 0.364 nan 8.250 nan 0.000 0.442 222 K N 1.311 121.576 120.400 -0.225 0.000 2.026 222 K HA -0.100 4.221 4.320 0.001 0.000 0.208 222 K C 2.091 178.649 176.600 -0.071 0.000 1.048 222 K CA 1.728 57.937 56.287 -0.130 0.000 0.929 222 K CB -1.106 31.319 32.500 -0.125 0.000 0.713 222 K HN 0.217 nan 8.250 nan 0.000 0.439 223 L N -0.019 121.175 121.223 -0.048 0.000 2.017 223 L HA -0.132 4.209 4.340 0.001 0.000 0.208 223 L C 3.168 180.144 176.870 0.176 0.000 1.073 223 L CA 1.282 56.162 54.840 0.067 0.000 0.745 223 L CB -0.557 41.557 42.059 0.092 0.000 0.894 223 L HN 0.480 nan 8.230 nan 0.000 0.432 224 A N -0.027 122.934 122.820 0.235 0.000 1.908 224 A HA -0.245 4.076 4.320 0.001 0.000 0.218 224 A C 1.905 179.518 177.584 0.049 0.000 1.181 224 A CA 2.137 54.313 52.037 0.233 0.000 0.627 224 A CB -0.586 18.584 19.000 0.284 0.000 0.818 224 A HN 0.375 nan 8.150 nan 0.000 0.445 225 D N -0.571 119.830 120.400 0.002 0.000 2.178 225 D HA -0.105 4.535 4.640 0.001 0.000 0.201 225 D C 1.890 178.163 176.300 -0.045 0.000 0.980 225 D CA 1.188 55.170 54.000 -0.029 0.000 0.842 225 D CB -0.352 40.421 40.800 -0.045 0.000 0.948 225 D HN 0.490 nan 8.370 nan 0.000 0.472 226 M N -0.147 119.426 119.600 -0.044 0.000 2.374 226 M HA -0.066 4.415 4.480 0.001 0.000 0.264 226 M C 1.357 177.597 176.300 -0.100 0.000 1.067 226 M CA 1.244 56.506 55.300 -0.064 0.000 1.103 226 M CB 0.082 32.651 32.600 -0.051 0.000 1.402 226 M HN 0.033 nan 8.290 nan 0.000 0.444 227 T N -4.566 109.925 114.554 -0.105 0.000 3.084 227 T HA 0.242 4.593 4.350 0.001 0.000 0.270 227 T C 0.331 174.921 174.700 -0.182 0.000 1.008 227 T CA -0.381 61.615 62.100 -0.172 0.000 0.900 227 T CB 0.018 68.761 68.868 -0.208 0.000 1.084 227 T HN 0.262 nan 8.240 nan 0.000 0.538 228 N N 0.380 119.004 118.700 -0.127 0.000 2.747 228 N HA -0.116 4.624 4.740 0.001 0.000 0.249 228 N C -0.582 174.884 175.510 -0.074 0.000 1.107 228 N CA 0.451 53.443 53.050 -0.097 0.000 0.707 228 N CB -1.988 36.426 38.487 -0.121 0.000 1.054 228 N HN 0.486 nan 8.380 nan 0.000 0.555 229 V N 0.531 120.402 119.914 -0.071 0.000 2.432 229 V HA 0.258 4.379 4.120 0.001 0.000 0.275 229 V C 0.960 177.113 176.094 0.099 0.000 1.043 229 V CA -0.557 61.728 62.300 -0.025 0.000 0.925 229 V CB 1.579 33.316 31.823 -0.143 0.000 0.985 229 V HN 0.234 nan 8.190 nan 0.000 0.466 230 R N 6.397 126.970 120.500 0.123 0.000 2.389 230 R HA 0.365 4.705 4.340 0.001 0.000 0.295 230 R C -0.478 175.951 176.300 0.215 0.000 1.075 230 R CA -0.422 55.759 56.100 0.135 0.000 1.005 230 R CB 0.462 30.827 30.300 0.107 0.000 0.987 230 R HN 0.590 nan 8.270 nan 0.000 0.452 231 I N 7.030 127.680 120.570 0.134 0.000 2.307 231 I HA 0.357 4.527 4.170 0.001 0.000 0.289 231 I C -1.934 174.149 176.117 -0.057 0.000 1.021 231 I CA -3.031 58.302 61.300 0.056 0.000 1.224 231 I CB 0.891 38.908 38.000 0.027 0.000 1.376 231 I HN 0.561 nan 8.210 nan 0.000 0.470 232 P HA 0.085 nan 4.420 nan 0.000 0.267 232 P C 0.847 177.946 177.300 -0.336 0.000 1.200 232 P CA -0.048 62.887 63.100 -0.275 0.000 0.772 232 P CB 0.889 32.250 31.700 -0.565 0.000 0.855 233 A N 3.799 126.537 122.820 -0.136 0.000 1.940 233 A HA -0.173 4.148 4.320 0.001 0.000 0.219 233 A C 1.909 179.459 177.584 -0.057 0.000 1.176 233 A CA 1.660 53.663 52.037 -0.056 0.000 0.631 233 A CB -1.534 17.489 19.000 0.038 0.000 0.814 233 A HN 0.871 nan 8.150 nan 0.000 0.446 234 W N -1.122 120.202 121.300 0.039 0.000 2.392 234 W HA -0.107 4.553 4.660 0.001 0.000 0.279 234 W C 1.871 178.384 176.519 -0.010 0.000 1.225 234 W CA 1.192 58.543 57.345 0.011 0.000 1.233 234 W CB -0.817 28.654 29.460 0.018 0.000 1.122 234 W HN 0.385 nan 8.180 nan 0.000 0.561 235 M N 1.895 121.040 119.600 -0.758 0.000 2.193 235 M HA 0.013 4.493 4.480 0.001 0.000 0.265 235 M C 2.598 178.729 176.300 -0.281 0.000 1.071 235 M CA 2.203 57.118 55.300 -0.641 0.000 1.140 235 M CB -0.410 31.592 32.600 -0.996 0.000 1.369 235 M HN -0.028 nan 8.290 nan 0.000 0.423 236 A N 0.201 122.875 122.820 -0.244 0.000 1.908 236 A HA -0.256 4.065 4.320 0.001 0.000 0.218 236 A C 2.117 179.582 177.584 -0.199 0.000 1.181 236 A CA 1.976 53.893 52.037 -0.201 0.000 0.627 236 A CB -1.072 17.916 19.000 -0.020 0.000 0.818 236 A HN 0.688 nan 8.150 nan 0.000 0.445 237 Q N -1.030 118.713 119.800 -0.095 0.000 2.119 237 Q HA -0.134 4.207 4.340 0.001 0.000 0.201 237 Q C 1.993 177.938 176.000 -0.092 0.000 0.972 237 Q CA 1.413 57.185 55.803 -0.053 0.000 0.847 237 Q CB -0.230 28.520 28.738 0.019 0.000 0.903 237 Q HN 0.611 nan 8.270 nan 0.000 0.433 238 M N -0.798 118.737 119.600 -0.109 0.000 2.213 238 M HA -0.115 4.365 4.480 0.001 0.000 0.263 238 M C 1.360 177.405 176.300 -0.425 0.000 1.062 238 M CA 1.194 56.361 55.300 -0.220 0.000 1.105 238 M CB -0.518 31.968 32.600 -0.191 0.000 1.385 238 M HN 0.140 nan 8.290 nan 0.000 0.417 239 F N -0.271 119.438 119.950 -0.401 0.000 2.749 239 F HA 0.077 4.605 4.527 0.001 0.000 0.300 239 F C 0.704 176.303 175.800 -0.335 0.000 1.103 239 F CA -0.740 56.977 58.000 -0.472 0.000 1.342 239 F CB -0.009 38.394 39.000 -0.995 0.000 1.098 239 F HN 0.050 nan 8.300 nan 0.000 0.586 240 D N -0.019 120.303 120.400 -0.130 0.000 2.493 240 D HA 0.292 4.932 4.640 0.001 0.000 0.240 240 D C 1.204 177.485 176.300 -0.031 0.000 1.142 240 D CA 1.630 55.594 54.000 -0.060 0.000 0.872 240 D CB 0.681 41.451 40.800 -0.050 0.000 1.173 240 D HN 0.390 nan 8.370 nan 0.000 0.467 241 G N 2.805 111.605 108.800 0.000 0.000 2.179 241 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 241 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 241 G C 0.819 175.728 174.900 0.015 0.000 0.977 241 G CA 0.377 45.480 45.100 0.004 0.000 0.641 241 G HN 0.521 nan 8.290 nan 0.000 0.533 242 L N 0.346 121.591 121.223 0.036 0.000 2.769 242 L HA 0.246 4.587 4.340 0.001 0.000 0.240 242 L C 1.605 178.523 176.870 0.080 0.000 1.163 242 L CA -0.087 54.788 54.840 0.058 0.000 0.962 242 L CB 0.192 42.302 42.059 0.085 0.000 1.258 242 L HN -0.046 nan 8.230 nan 0.000 0.513 243 D N 0.968 121.410 120.400 0.070 0.000 2.190 243 D HA -0.182 4.458 4.640 0.001 0.000 0.200 243 D C 0.907 177.236 176.300 0.049 0.000 0.992 243 D CA 1.436 55.476 54.000 0.066 0.000 0.854 243 D CB 0.146 40.977 40.800 0.052 0.000 0.936 243 D HN 0.297 nan 8.370 nan 0.000 0.462 244 D N -0.126 120.297 120.400 0.038 0.000 2.501 244 D HA 0.028 4.669 4.640 0.001 0.000 0.226 244 D C -0.377 175.939 176.300 0.027 0.000 1.198 244 D CA -0.033 53.983 54.000 0.028 0.000 0.830 244 D CB 0.594 41.405 40.800 0.019 0.000 1.014 244 D HN 0.040 nan 8.370 nan 0.000 0.496 245 D N 0.584 121.006 120.400 0.037 0.000 2.412 245 D HA 0.298 4.939 4.640 0.001 0.000 0.276 245 D C 1.048 177.374 176.300 0.044 0.000 1.196 245 D CA -0.579 53.439 54.000 0.031 0.000 0.905 245 D CB 0.831 41.644 40.800 0.022 0.000 1.081 245 D HN -0.057 nan 8.370 nan 0.000 0.502 246 A N 2.346 125.190 122.820 0.040 0.000 1.972 246 A HA -0.084 4.237 4.320 0.001 0.000 0.219 246 A C 2.013 179.624 177.584 0.045 0.000 1.169 246 A CA 2.120 54.186 52.037 0.048 0.000 0.635 246 A CB -0.523 18.497 19.000 0.034 0.000 0.810 246 A HN 0.506 nan 8.150 nan 0.000 0.446 247 E N -0.694 119.522 120.200 0.027 0.000 2.031 247 E HA -0.177 4.174 4.350 0.001 0.000 0.193 247 E C 2.050 178.660 176.600 0.017 0.000 0.994 247 E CA 2.021 58.432 56.400 0.018 0.000 0.800 247 E CB -1.692 28.012 29.700 0.006 0.000 0.752 247 E HN 0.603 nan 8.360 nan 0.000 0.447 248 T N 0.120 114.681 114.554 0.011 0.000 2.746 248 T HA -0.104 4.247 4.350 0.001 0.000 0.267 248 T C 2.158 176.858 174.700 0.000 0.000 1.039 248 T CA 1.100 63.195 62.100 -0.008 0.000 1.142 248 T CB -0.209 68.645 68.868 -0.023 0.000 0.866 248 T HN 0.388 nan 8.240 nan 0.000 0.444 249 R N 0.958 121.496 120.500 0.064 0.000 2.091 249 R HA -0.081 4.259 4.340 0.001 0.000 0.238 249 R C 2.586 178.994 176.300 0.180 0.000 1.136 249 R CA 1.273 57.482 56.100 0.182 0.000 0.959 249 R CB -0.227 30.239 30.300 0.276 0.000 0.856 249 R HN 0.338 nan 8.270 nan 0.000 0.437 250 K N 1.171 121.637 120.400 0.111 0.000 2.057 250 K HA -0.115 4.205 4.320 0.001 0.000 0.207 250 K C 2.110 178.748 176.600 0.063 0.000 1.049 250 K CA 1.129 57.471 56.287 0.092 0.000 0.931 250 K CB -0.020 32.514 32.500 0.056 0.000 0.714 250 K HN 0.139 nan 8.250 nan 0.000 0.440 251 L N 1.119 122.357 121.223 0.026 0.000 2.056 251 L HA -0.158 4.183 4.340 0.001 0.000 0.207 251 L C 2.556 179.417 176.870 -0.014 0.000 1.078 251 L CA 1.195 56.037 54.840 0.003 0.000 0.749 251 L CB -0.638 41.411 42.059 -0.015 0.000 0.901 251 L HN 0.162 nan 8.230 nan 0.000 0.433 252 V N -2.642 117.232 119.914 -0.066 0.000 2.427 252 V HA -0.027 4.094 4.120 0.001 0.000 0.248 252 V C 2.357 178.410 176.094 -0.069 0.000 1.051 252 V CA 1.698 63.903 62.300 -0.158 0.000 1.048 252 V CB -1.579 30.003 31.823 -0.401 0.000 0.666 252 V HN 0.355 nan 8.190 nan 0.000 0.456 253 G N 0.031 108.884 108.800 0.088 0.000 2.422 253 G HA2 -0.113 3.848 3.960 0.001 0.000 0.218 253 G HA3 -0.113 3.848 3.960 0.001 0.000 0.218 253 G C 1.734 176.744 174.900 0.184 0.000 1.146 253 G CA 1.212 46.483 45.100 0.284 0.000 0.769 253 G HN 0.881 nan 8.290 nan 0.000 0.547 254 A N 1.055 123.947 122.820 0.119 0.000 1.902 254 A HA -0.126 4.195 4.320 0.001 0.000 0.217 254 A C 2.170 179.806 177.584 0.085 0.000 1.181 254 A CA 1.852 53.945 52.037 0.093 0.000 0.623 254 A CB -0.688 18.348 19.000 0.060 0.000 0.818 254 A HN 0.490 nan 8.150 nan 0.000 0.443 255 N N 0.026 118.764 118.700 0.062 0.000 2.069 255 N HA -0.164 4.577 4.740 0.001 0.000 0.191 255 N C 1.828 177.392 175.510 0.091 0.000 1.031 255 N CA 1.783 54.863 53.050 0.049 0.000 0.852 255 N CB -0.221 38.272 38.487 0.009 0.000 1.018 255 N HN 0.524 nan 8.380 nan 0.000 0.423 256 I N 1.247 121.903 120.570 0.144 0.000 2.163 256 I HA -0.251 3.920 4.170 0.001 0.000 0.243 256 I C 2.587 178.846 176.117 0.237 0.000 1.085 256 I CA 1.317 62.764 61.300 0.246 0.000 1.347 256 I CB -0.339 37.874 38.000 0.355 0.000 1.044 256 I HN 0.208 nan 8.210 nan 0.000 0.408 257 A N 0.309 123.255 122.820 0.210 0.000 1.930 257 A HA -0.186 4.134 4.320 0.001 0.000 0.217 257 A C 2.333 179.992 177.584 0.125 0.000 1.175 257 A CA 1.444 53.592 52.037 0.184 0.000 0.627 257 A CB -0.535 18.578 19.000 0.188 0.000 0.815 257 A HN 0.332 nan 8.150 nan 0.000 0.443 258 M N -0.866 118.793 119.600 0.098 0.000 2.159 258 M HA -0.150 4.331 4.480 0.001 0.000 0.263 258 M C 1.889 178.224 176.300 0.057 0.000 1.063 258 M CA 1.831 57.166 55.300 0.058 0.000 1.110 258 M CB -0.404 32.224 32.600 0.047 0.000 1.374 258 M HN 0.399 nan 8.290 nan 0.000 0.411 259 D N 0.407 120.853 120.400 0.077 0.000 2.097 259 D HA -0.131 4.510 4.640 0.001 0.000 0.195 259 D C 1.923 178.287 176.300 0.108 0.000 0.989 259 D CA 1.444 55.489 54.000 0.075 0.000 0.827 259 D CB 0.014 40.850 40.800 0.060 0.000 0.966 259 D HN 0.251 nan 8.370 nan 0.000 0.456 260 M N -0.176 119.513 119.600 0.149 0.000 2.080 260 M HA -0.163 4.317 4.480 0.001 0.000 0.260 260 M C 2.375 178.766 176.300 0.151 0.000 1.068 260 M CA 1.565 56.974 55.300 0.181 0.000 1.109 260 M CB -0.352 32.364 32.600 0.193 0.000 1.342 260 M HN 0.099 nan 8.290 nan 0.000 0.405 261 V N -1.678 118.280 119.914 0.073 0.000 2.667 261 V HA -0.181 3.939 4.120 0.001 0.000 0.252 261 V C 2.087 178.207 176.094 0.044 0.000 1.065 261 V CA 1.840 64.136 62.300 -0.007 0.000 1.083 261 V CB -0.998 30.609 31.823 -0.361 0.000 0.692 261 V HN 0.446 nan 8.190 nan 0.000 0.468 262 K N 0.480 120.906 120.400 0.043 0.000 2.057 262 K HA -0.094 4.226 4.320 0.001 0.000 0.207 262 K C 2.055 178.714 176.600 0.099 0.000 1.049 262 K CA 2.317 58.639 56.287 0.058 0.000 0.931 262 K CB -0.346 32.180 32.500 0.044 0.000 0.714 262 K HN 0.585 nan 8.250 nan 0.000 0.440 263 I N 0.918 121.560 120.570 0.120 0.000 2.252 263 I HA -0.273 3.897 4.170 0.001 0.000 0.245 263 I C 2.144 178.361 176.117 0.167 0.000 1.102 263 I CA 0.956 62.337 61.300 0.135 0.000 1.385 263 I CB -0.164 37.925 38.000 0.147 0.000 1.064 263 I HN 0.163 nan 8.210 nan 0.000 0.414 264 L N 0.401 121.753 121.223 0.214 0.000 2.046 264 L HA -0.221 4.120 4.340 0.001 0.000 0.208 264 L C 2.843 179.856 176.870 0.238 0.000 1.077 264 L CA 1.809 56.792 54.840 0.238 0.000 0.747 264 L CB -0.733 41.505 42.059 0.299 0.000 0.896 264 L HN 0.378 nan 8.230 nan 0.000 0.432 265 S N -0.262 115.615 115.700 0.295 0.000 2.382 265 S HA -0.240 4.230 4.470 0.001 0.000 0.228 265 S C 2.089 176.776 174.600 0.146 0.000 1.027 265 S CA 1.009 59.360 58.200 0.252 0.000 0.991 265 S CB -0.371 62.969 63.200 0.233 0.000 0.823 265 S HN 0.238 nan 8.310 nan 0.000 0.469 266 R N 1.840 122.414 120.500 0.123 0.000 2.120 266 R HA 0.064 4.405 4.340 0.001 0.000 0.234 266 R C 1.504 177.855 176.300 0.086 0.000 1.123 266 R CA 1.372 57.526 56.100 0.090 0.000 0.975 266 R CB -0.558 29.789 30.300 0.079 0.000 0.866 266 R HN 0.425 nan 8.270 nan 0.000 0.446 267 E N -0.820 119.443 120.200 0.105 0.000 2.445 267 E HA 0.144 4.495 4.350 0.001 0.000 0.189 267 E C 0.647 177.298 176.600 0.085 0.000 1.069 267 E CA 0.660 57.117 56.400 0.096 0.000 0.871 267 E CB 0.327 30.101 29.700 0.123 0.000 0.991 267 E HN 0.532 nan 8.360 nan 0.000 0.481 268 G N 0.484 109.331 108.800 0.079 0.000 2.176 268 G HA2 -0.270 3.691 3.960 0.001 0.000 0.232 268 G HA3 -0.270 3.691 3.960 0.001 0.000 0.232 268 G C 0.429 175.352 174.900 0.039 0.000 0.986 268 G CA 0.147 45.281 45.100 0.056 0.000 0.643 268 G HN 0.189 nan 8.290 nan 0.000 0.522 269 V N 0.956 120.892 119.914 0.037 0.000 2.521 269 V HA 0.364 4.485 4.120 0.001 0.000 0.286 269 V C 1.124 177.159 176.094 -0.099 0.000 1.034 269 V CA 0.981 63.224 62.300 -0.095 0.000 1.045 269 V CB 1.353 33.027 31.823 -0.247 0.000 0.974 269 V HN 0.374 nan 8.190 nan 0.000 0.480 270 K N 2.652 122.968 120.400 -0.140 0.000 2.501 270 K HA 0.325 4.646 4.320 0.001 0.000 0.204 270 K C -0.587 175.971 176.600 -0.070 0.000 1.067 270 K CA -0.220 56.053 56.287 -0.023 0.000 1.060 270 K CB 0.754 33.263 32.500 0.015 0.000 0.873 270 K HN 0.664 nan 8.250 nan 0.000 0.540 271 D N 0.368 120.573 120.400 -0.324 0.000 2.896 271 D HA 0.329 4.970 4.640 0.001 0.000 0.241 271 D C -1.066 174.867 176.300 -0.611 0.000 1.188 271 D CA -0.366 53.479 54.000 -0.258 0.000 0.879 271 D CB 1.715 42.427 40.800 -0.148 0.000 1.553 271 D HN -0.157 nan 8.370 nan 0.000 0.515 272 F N 0.643 120.494 119.950 -0.165 0.000 2.569 272 F HA 0.241 4.768 4.527 0.001 0.000 0.312 272 F C -0.087 175.446 175.800 -0.445 0.000 1.109 272 F CA -0.870 56.916 58.000 -0.358 0.000 0.919 272 F CB 1.958 40.675 39.000 -0.470 0.000 1.211 272 F HN 0.297 nan 8.300 nan 0.000 0.446 273 H N 2.587 121.362 119.070 -0.492 0.000 2.539 273 H HA 0.564 5.121 4.556 0.001 0.000 0.332 273 H C -1.637 173.253 175.328 -0.730 0.000 1.031 273 H CA -0.904 54.828 56.048 -0.527 0.000 1.206 273 H CB 0.759 30.288 29.762 -0.388 0.000 1.446 273 H HN 0.404 nan 8.280 nan 0.000 0.496 274 F N 4.831 124.366 119.950 -0.691 0.000 2.415 274 F HA 0.206 4.733 4.527 0.001 0.000 0.348 274 F C -0.584 174.902 175.800 -0.523 0.000 1.119 274 F CA -0.691 57.041 58.000 -0.446 0.000 1.069 274 F CB 0.671 39.618 39.000 -0.088 0.000 1.124 274 F HN 0.569 nan 8.300 nan 0.000 0.472 275 Y N 1.884 122.168 120.300 -0.026 0.000 2.594 275 Y HA 0.100 4.651 4.550 0.001 0.000 0.344 275 Y C 1.782 177.693 175.900 0.018 0.000 1.185 275 Y CA -0.739 57.348 58.100 -0.021 0.000 1.565 275 Y CB -0.256 38.214 38.460 0.016 0.000 1.415 275 Y HN 0.676 nan 8.280 nan 0.000 0.488 276 T N -1.971 112.634 114.554 0.084 0.000 3.023 276 T HA -0.083 4.267 4.350 0.001 0.000 0.266 276 T C 1.140 175.909 174.700 0.116 0.000 1.093 276 T CA 0.300 62.434 62.100 0.056 0.000 1.129 276 T CB -0.349 68.472 68.868 -0.078 0.000 0.899 276 T HN 0.667 nan 8.240 nan 0.000 0.491 277 L N 0.955 122.298 121.223 0.200 0.000 3.858 277 L HA -0.298 4.043 4.340 0.001 0.000 0.425 277 L C 0.337 177.374 176.870 0.279 0.000 1.177 277 L CA 0.460 55.523 54.840 0.371 0.000 0.943 277 L CB -2.407 39.801 42.059 0.247 0.000 1.861 277 L HN 0.434 nan 8.230 nan 0.000 0.985 278 N N -1.588 117.178 118.700 0.110 0.000 2.948 278 N HA -0.162 4.579 4.740 0.001 0.000 0.239 278 N C 0.285 175.793 175.510 -0.003 0.000 0.954 278 N CA 1.621 54.663 53.050 -0.013 0.000 0.941 278 N CB -0.515 37.712 38.487 -0.433 0.000 1.101 278 N HN 0.612 nan 8.380 nan 0.000 0.579 279 R N -0.185 120.336 120.500 0.036 0.000 2.532 279 R HA 0.720 5.061 4.340 0.001 0.000 0.295 279 R C 0.992 177.280 176.300 -0.020 0.000 0.968 279 R CA 0.221 56.321 56.100 0.001 0.000 0.916 279 R CB 1.146 31.456 30.300 0.018 0.000 1.124 279 R HN 0.108 nan 8.270 nan 0.000 0.463 280 A N 1.754 124.539 122.820 -0.057 0.000 2.014 280 A HA -0.033 4.288 4.320 0.001 0.000 0.210 280 A C 1.844 179.385 177.584 -0.072 0.000 1.188 280 A CA 0.317 52.296 52.037 -0.096 0.000 0.731 280 A CB -0.080 18.843 19.000 -0.129 0.000 0.858 280 A HN 0.904 nan 8.150 nan 0.000 0.464 281 E N -0.029 120.132 120.200 -0.064 0.000 2.049 281 E HA -0.234 4.116 4.350 0.001 0.000 0.198 281 E C 1.979 178.579 176.600 0.001 0.000 1.007 281 E CA 1.717 58.088 56.400 -0.049 0.000 0.809 281 E CB -0.206 29.464 29.700 -0.050 0.000 0.749 281 E HN 0.613 nan 8.360 nan 0.000 0.450 282 M N 0.018 119.618 119.600 0.000 0.000 2.099 282 M HA -0.118 4.362 4.480 0.001 0.000 0.262 282 M C 2.568 178.850 176.300 -0.031 0.000 1.067 282 M CA 1.215 56.524 55.300 0.014 0.000 1.124 282 M CB -0.101 32.526 32.600 0.045 0.000 1.353 282 M HN 0.050 nan 8.290 nan 0.000 0.410 283 S N -0.277 115.368 115.700 -0.092 0.000 2.382 283 S HA -0.190 4.281 4.470 0.001 0.000 0.228 283 S C 1.717 176.136 174.600 -0.301 0.000 1.027 283 S CA 1.221 59.229 58.200 -0.320 0.000 0.991 283 S CB -0.536 62.465 63.200 -0.332 0.000 0.823 283 S HN 0.439 nan 8.310 nan 0.000 0.469 284 Y N 2.115 122.260 120.300 -0.258 0.000 2.181 284 Y HA -0.172 4.379 4.550 0.001 0.000 0.288 284 Y C 2.414 178.252 175.900 -0.104 0.000 1.146 284 Y CA 1.231 59.222 58.100 -0.182 0.000 1.164 284 Y CB -0.534 37.833 38.460 -0.155 0.000 0.982 284 Y HN 0.241 nan 8.280 nan 0.000 0.515 285 A N 0.034 122.921 122.820 0.112 0.000 1.930 285 A HA -0.120 4.201 4.320 0.001 0.000 0.217 285 A C 2.175 179.768 177.584 0.015 0.000 1.175 285 A CA 1.713 53.798 52.037 0.080 0.000 0.627 285 A CB -1.010 18.028 19.000 0.062 0.000 0.815 285 A HN 0.564 nan 8.150 nan 0.000 0.443 286 I N -0.648 119.889 120.570 -0.055 0.000 2.226 286 I HA -0.315 3.855 4.170 0.001 0.000 0.245 286 I C 2.469 178.514 176.117 -0.121 0.000 1.100 286 I CA 1.036 62.297 61.300 -0.064 0.000 1.374 286 I CB -0.511 37.470 38.000 -0.031 0.000 1.057 286 I HN 0.357 nan 8.210 nan 0.000 0.413 287 C N -0.075 119.083 119.300 -0.236 0.000 2.413 287 C HA -0.244 4.216 4.460 0.001 0.000 0.276 287 C C 2.837 177.731 174.990 -0.160 0.000 1.248 287 C CA 1.486 60.378 59.018 -0.210 0.000 1.742 287 C CB -1.389 26.201 27.740 -0.250 0.000 2.017 287 C HN 0.565 nan 8.230 nan 0.000 0.481 288 H N 1.301 120.228 119.070 -0.238 0.000 2.352 288 H HA -0.158 4.399 4.556 0.001 0.000 0.299 288 H C 2.334 177.601 175.328 -0.101 0.000 1.097 288 H CA 2.534 58.476 56.048 -0.177 0.000 1.311 288 H CB -0.209 29.474 29.762 -0.131 0.000 1.377 288 H HN 0.578 nan 8.280 nan 0.000 0.504 289 T N -1.586 112.947 114.554 -0.035 0.000 2.915 289 T HA -0.112 4.239 4.350 0.001 0.000 0.269 289 T C 1.896 176.527 174.700 -0.115 0.000 1.071 289 T CA 1.331 63.395 62.100 -0.059 0.000 1.132 289 T CB -0.460 68.408 68.868 0.001 0.000 0.878 289 T HN 0.349 nan 8.240 nan 0.000 0.479 290 L N 0.827 121.971 121.223 -0.131 0.000 2.599 290 L HA 0.340 4.681 4.340 0.001 0.000 0.230 290 L C 2.031 178.836 176.870 -0.108 0.000 1.141 290 L CA 0.442 55.212 54.840 -0.117 0.000 0.877 290 L CB -0.592 41.378 42.059 -0.149 0.000 1.009 290 L HN 0.626 nan 8.230 nan 0.000 0.447 291 G N -0.088 108.606 108.800 -0.176 0.000 2.148 291 G HA2 -0.251 3.710 3.960 0.001 0.000 0.254 291 G HA3 -0.251 3.710 3.960 0.001 0.000 0.254 291 G C 0.209 175.026 174.900 -0.137 0.000 0.981 291 G CA 0.072 45.066 45.100 -0.176 0.000 0.670 291 G HN 0.126 nan 8.290 nan 0.000 0.528 292 V N 1.634 121.467 119.914 -0.135 0.000 2.339 292 V HA 0.586 4.707 4.120 0.001 0.000 0.261 292 V C 0.769 176.776 176.094 -0.144 0.000 1.058 292 V CA -0.001 62.240 62.300 -0.099 0.000 0.897 292 V CB 0.368 32.151 31.823 -0.068 0.000 1.052 292 V HN 0.461 nan 8.190 nan 0.000 0.480 293 R N 3.922 124.362 120.500 -0.101 0.000 2.836 293 R HA 0.646 4.986 4.340 0.001 0.000 0.269 293 R C -2.612 173.678 176.300 -0.016 0.000 1.010 293 R CA -1.742 54.312 56.100 -0.077 0.000 0.930 293 R CB 1.361 31.638 30.300 -0.039 0.000 1.218 293 R HN 0.375 nan 8.270 nan 0.000 0.473 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.137 63.100 0.062 0.000 0.800 294 P CB 0.000 31.766 31.700 0.110 0.000 0.726