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 2q7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQETVGNVV LLAIVTLISV VQNGFFAHKV EHESRTQNGR SFQRTGTLAF DATA SEQUENCE ERVYTANQNC VDAYPTFLAV LWSAGLLCSQ VPAAFAGLMY LFVRQKYFVG DATA SEQUENCE YLGERTQSTP GYIFGKRIIL FLFLMSVAGI FNYYLIFFF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 D N 3.828 124.222 120.400 -0.010 0.000 2.455 2 D HA -0.048 4.592 4.640 -0.000 0.000 0.265 2 D C 0.870 177.169 176.300 -0.002 0.000 1.284 2 D CA 0.308 54.304 54.000 -0.006 0.000 0.944 2 D CB 0.584 41.380 40.800 -0.008 0.000 1.121 2 D HN 0.615 nan 8.370 nan 0.000 0.525 3 Q N 2.084 121.884 119.800 -0.000 0.000 2.242 3 Q HA -0.318 4.022 4.340 -0.000 0.000 0.211 3 Q C 1.725 177.728 176.000 0.004 0.000 0.992 3 Q CA 2.063 57.867 55.803 0.003 0.000 0.889 3 Q CB 0.029 28.769 28.738 0.003 0.000 0.913 3 Q HN 0.638 nan 8.270 nan 0.000 0.422 4 E N -0.457 119.744 120.200 0.003 0.000 2.017 4 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 4 E C 1.885 178.489 176.600 0.006 0.000 0.997 4 E CA 2.342 58.744 56.400 0.004 0.000 0.804 4 E CB -0.506 29.195 29.700 0.002 0.000 0.757 4 E HN 0.635 nan 8.360 nan 0.000 0.448 5 T N -0.141 114.415 114.554 0.004 0.000 2.635 5 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 5 T C 2.217 176.926 174.700 0.015 0.000 1.040 5 T CA 1.801 63.905 62.100 0.006 0.000 1.156 5 T CB -1.127 67.740 68.868 -0.002 0.000 0.863 5 T HN 0.066 nan 8.240 nan 0.000 0.430 6 V N 2.183 122.105 119.914 0.013 0.000 2.439 6 V HA -0.131 3.989 4.120 -0.000 0.000 0.253 6 V C 2.946 179.056 176.094 0.027 0.000 1.074 6 V CA 1.966 64.279 62.300 0.022 0.000 1.076 6 V CB -1.469 30.363 31.823 0.015 0.000 0.664 6 V HN 0.782 nan 8.190 nan 0.000 0.461 7 G N 0.874 109.686 108.800 0.020 0.000 2.421 7 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 7 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 7 G C 0.911 175.824 174.900 0.022 0.000 1.171 7 G CA 0.863 45.974 45.100 0.019 0.000 0.775 7 G HN 0.776 nan 8.290 nan 0.000 0.543 8 N N -0.162 118.553 118.700 0.024 0.000 2.441 8 N HA 0.265 5.005 4.740 -0.000 0.000 0.225 8 N C 0.537 176.075 175.510 0.047 0.000 1.208 8 N CA 0.313 53.379 53.050 0.027 0.000 0.847 8 N CB 0.991 39.490 38.487 0.020 0.000 1.121 8 N HN 0.269 nan 8.380 nan 0.000 0.479 9 V N -2.554 117.396 119.914 0.060 0.000 3.331 9 V HA 0.030 4.150 4.120 -0.000 0.000 0.259 9 V C 1.192 177.339 176.094 0.087 0.000 1.735 9 V CA -0.110 62.257 62.300 0.113 0.000 1.032 9 V CB -0.030 31.903 31.823 0.183 0.000 0.892 9 V HN 0.060 nan 8.190 nan 0.000 0.384 10 V N 1.738 121.685 119.914 0.055 0.000 2.527 10 V HA -0.248 3.872 4.120 -0.000 0.000 0.255 10 V C 2.362 178.466 176.094 0.016 0.000 1.081 10 V CA 2.717 65.042 62.300 0.042 0.000 1.092 10 V CB -0.606 31.235 31.823 0.030 0.000 0.673 10 V HN 0.548 nan 8.190 nan 0.000 0.470 11 L N -0.967 120.250 121.223 -0.010 0.000 2.023 11 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 11 L C 2.199 178.995 176.870 -0.123 0.000 1.073 11 L CA 1.704 56.518 54.840 -0.044 0.000 0.745 11 L CB -1.309 40.724 42.059 -0.042 0.000 0.900 11 L HN 0.234 nan 8.230 nan 0.000 0.435 12 L N -0.601 120.485 121.223 -0.228 0.000 2.141 12 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 12 L C 2.672 179.308 176.870 -0.390 0.000 1.094 12 L CA 1.046 55.537 54.840 -0.581 0.000 0.763 12 L CB -1.070 40.312 42.059 -1.127 0.000 0.908 12 L HN 0.232 nan 8.230 nan 0.000 0.437 13 A N 0.576 123.381 122.820 -0.025 0.000 1.855 13 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 13 A C 2.260 179.868 177.584 0.040 0.000 1.191 13 A CA 1.465 53.583 52.037 0.135 0.000 0.613 13 A CB -0.623 18.465 19.000 0.147 0.000 0.829 13 A HN 0.244 nan 8.150 nan 0.000 0.442 14 I N -0.934 119.639 120.570 0.005 0.000 2.069 14 I HA -0.251 3.919 4.170 -0.000 0.000 0.237 14 I C 2.437 178.547 176.117 -0.011 0.000 1.053 14 I CA 1.653 62.955 61.300 0.004 0.000 1.311 14 I CB -0.278 37.725 38.000 0.004 0.000 1.030 14 I HN 0.185 nan 8.210 nan 0.000 0.398 15 V N 0.076 119.956 119.914 -0.055 0.000 2.324 15 V HA -0.389 3.730 4.120 -0.000 0.000 0.250 15 V C 2.468 178.542 176.094 -0.033 0.000 1.060 15 V CA 2.759 65.022 62.300 -0.061 0.000 1.042 15 V CB -0.509 31.241 31.823 -0.121 0.000 0.650 15 V HN 0.557 nan 8.190 nan 0.000 0.450 16 T N 0.133 114.649 114.554 -0.064 0.000 2.708 16 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 16 T C 1.832 176.583 174.700 0.084 0.000 1.037 16 T CA 1.481 63.592 62.100 0.018 0.000 1.146 16 T CB -0.254 68.665 68.868 0.085 0.000 0.865 16 T HN 0.220 nan 8.240 nan 0.000 0.435 17 L N 0.284 121.547 121.223 0.065 0.000 2.191 17 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 17 L C 2.250 179.146 176.870 0.044 0.000 1.103 17 L CA 1.378 56.253 54.840 0.059 0.000 0.769 17 L CB -0.943 41.145 42.059 0.048 0.000 0.908 17 L HN 0.310 nan 8.230 nan 0.000 0.438 18 I N -0.234 120.359 120.570 0.039 0.000 2.133 18 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 18 I C 2.752 178.881 176.117 0.021 0.000 1.074 18 I CA 1.551 62.872 61.300 0.034 0.000 1.342 18 I CB -0.311 37.712 38.000 0.039 0.000 1.053 18 I HN 0.265 nan 8.210 nan 0.000 0.404 19 S N -0.271 115.458 115.700 0.047 0.000 2.419 19 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 19 S C 2.104 176.647 174.600 -0.095 0.000 1.019 19 S CA 1.422 59.632 58.200 0.016 0.000 0.982 19 S CB -1.042 62.280 63.200 0.202 0.000 0.789 19 S HN 0.270 nan 8.310 nan 0.000 0.490 20 V N 0.572 120.499 119.914 0.021 0.000 2.358 20 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 20 V C 2.483 178.539 176.094 -0.063 0.000 1.047 20 V CA 1.785 64.095 62.300 0.018 0.000 1.035 20 V CB -0.207 31.667 31.823 0.084 0.000 0.658 20 V HN 0.533 nan 8.190 nan 0.000 0.452 21 V N 0.316 120.201 119.914 -0.047 0.000 2.488 21 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 21 V C 2.493 178.535 176.094 -0.087 0.000 1.046 21 V CA 2.229 64.501 62.300 -0.046 0.000 1.053 21 V CB -0.097 31.718 31.823 -0.013 0.000 0.679 21 V HN 0.888 nan 8.190 nan 0.000 0.458 22 Q N -0.204 119.508 119.800 -0.148 0.000 2.124 22 Q HA -0.245 4.094 4.340 -0.000 0.000 0.202 22 Q C 1.769 177.359 176.000 -0.682 0.000 0.977 22 Q CA 2.539 58.183 55.803 -0.265 0.000 0.850 22 Q CB -0.526 28.050 28.738 -0.270 0.000 0.901 22 Q HN 0.603 nan 8.270 nan 0.000 0.429 23 N N 0.853 119.179 118.700 -0.623 0.000 2.043 23 N HA -0.096 4.644 4.740 -0.000 0.000 0.193 23 N C 1.797 177.085 175.510 -0.370 0.000 1.037 23 N CA 1.784 54.434 53.050 -0.666 0.000 0.851 23 N CB -0.802 37.372 38.487 -0.521 0.000 1.027 23 N HN 0.498 nan 8.380 nan 0.000 0.422 24 G N -0.509 108.186 108.800 -0.175 0.000 2.479 24 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 24 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 24 G C 1.278 176.222 174.900 0.073 0.000 1.115 24 G CA 0.446 45.527 45.100 -0.033 0.000 0.757 24 G HN 0.328 nan 8.290 nan 0.000 0.560 25 F N 1.231 121.118 119.950 -0.105 0.000 2.149 25 F HA 0.164 4.691 4.527 -0.000 0.000 0.294 25 F C 2.124 178.046 175.800 0.204 0.000 1.095 25 F CA -0.021 57.999 58.000 0.034 0.000 1.276 25 F CB -0.585 38.429 39.000 0.024 0.000 1.023 25 F HN 0.091 nan 8.300 nan 0.000 0.480 26 F N 1.409 120.899 119.950 -0.767 0.000 2.154 26 F HA -0.116 4.410 4.527 -0.000 0.000 0.301 26 F C 2.683 178.234 175.800 -0.416 0.000 1.087 26 F CA 0.855 58.217 58.000 -1.063 0.000 1.274 26 F CB -1.973 36.321 39.000 -1.177 0.000 1.009 26 F HN 0.156 nan 8.300 nan 0.000 0.485 27 A N -1.681 121.124 122.820 -0.024 0.000 2.206 27 A HA -0.122 4.198 4.320 -0.000 0.000 0.211 27 A C 1.857 179.493 177.584 0.086 0.000 1.158 27 A CA 1.240 53.292 52.037 0.024 0.000 0.761 27 A CB -1.110 17.897 19.000 0.011 0.000 0.801 27 A HN 0.549 nan 8.150 nan 0.000 0.473 28 H N -1.333 117.765 119.070 0.047 0.000 2.439 28 H HA 0.186 4.742 4.556 -0.000 0.000 0.299 28 H C 1.580 176.969 175.328 0.103 0.000 1.033 28 H CA 0.962 57.070 56.048 0.100 0.000 1.348 28 H CB 0.128 30.009 29.762 0.199 0.000 1.449 28 H HN 0.088 nan 8.280 nan 0.000 0.544 29 K N 0.509 121.061 120.400 0.253 0.000 2.574 29 K HA 0.026 4.346 4.320 -0.000 0.000 0.193 29 K C 1.452 178.138 176.600 0.143 0.000 1.035 29 K CA 0.330 56.750 56.287 0.221 0.000 0.982 29 K CB -0.272 32.385 32.500 0.261 0.000 0.795 29 K HN 0.277 nan 8.250 nan 0.000 0.491 30 V N -0.399 119.573 119.914 0.097 0.000 3.174 30 V HA -0.035 4.085 4.120 -0.000 0.000 0.254 30 V C 1.848 178.011 176.094 0.116 0.000 1.120 30 V CA 0.793 63.158 62.300 0.109 0.000 1.114 30 V CB 0.253 32.118 31.823 0.071 0.000 0.756 30 V HN 0.166 nan 8.190 nan 0.000 0.467 31 E N -0.202 120.016 120.200 0.030 0.000 2.076 31 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 31 E C 2.087 178.742 176.600 0.092 0.000 0.979 31 E CA 1.272 57.679 56.400 0.012 0.000 0.807 31 E CB -0.317 29.333 29.700 -0.084 0.000 0.761 31 E HN 0.690 nan 8.360 nan 0.000 0.454 32 H N -0.662 118.367 119.070 -0.069 0.000 2.352 32 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 32 H C 1.109 176.470 175.328 0.056 0.000 1.097 32 H CA 1.200 57.236 56.048 -0.020 0.000 1.311 32 H CB 0.516 30.282 29.762 0.006 0.000 1.377 32 H HN 0.053 nan 8.280 nan 0.000 0.504 33 E N -0.227 120.121 120.200 0.247 0.000 2.371 33 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 33 E C 2.044 178.773 176.600 0.215 0.000 1.012 33 E CA 0.631 57.191 56.400 0.267 0.000 0.860 33 E CB 0.178 30.099 29.700 0.368 0.000 0.811 33 E HN 0.462 nan 8.360 nan 0.000 0.502 34 S N -0.946 114.864 115.700 0.184 0.000 2.524 34 S HA 0.152 4.622 4.470 -0.000 0.000 0.216 34 S C 1.881 176.474 174.600 -0.012 0.000 0.987 34 S CA -0.043 58.168 58.200 0.018 0.000 0.909 34 S CB 0.432 63.813 63.200 0.302 0.000 0.781 34 S HN 0.010 nan 8.310 nan 0.000 0.521 35 R N 1.110 121.622 120.500 0.019 0.000 2.087 35 R HA 0.155 4.494 4.340 -0.000 0.000 0.216 35 R C 1.980 178.254 176.300 -0.042 0.000 1.114 35 R CA 1.360 57.456 56.100 -0.007 0.000 1.002 35 R CB -0.513 29.798 30.300 0.020 0.000 0.903 35 R HN 0.360 nan 8.270 nan 0.000 0.445 36 T N 1.387 115.911 114.554 -0.050 0.000 2.881 36 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 36 T C 0.192 174.856 174.700 -0.060 0.000 1.068 36 T CA 1.009 63.071 62.100 -0.063 0.000 1.131 36 T CB 0.038 68.862 68.868 -0.074 0.000 0.871 36 T HN 0.275 nan 8.240 nan 0.000 0.479 37 Q N 2.262 122.016 119.800 -0.077 0.000 2.490 37 Q HA 0.330 4.670 4.340 -0.000 0.000 0.255 37 Q C -1.035 174.850 176.000 -0.191 0.000 0.997 37 Q CA -0.759 54.976 55.803 -0.114 0.000 0.709 37 Q CB 0.657 29.336 28.738 -0.097 0.000 1.255 37 Q HN 0.183 nan 8.270 nan 0.000 0.486 38 N N 1.564 120.168 118.700 -0.161 0.000 2.178 38 N HA 0.278 5.018 4.740 -0.000 0.000 0.220 38 N C 0.471 175.790 175.510 -0.318 0.000 1.292 38 N CA 1.076 54.012 53.050 -0.189 0.000 0.871 38 N CB 0.268 38.672 38.487 -0.139 0.000 1.085 38 N HN 0.833 nan 8.380 nan 0.000 0.438 39 G N -1.546 107.040 108.800 -0.356 0.000 2.376 39 G HA2 0.254 4.214 3.960 -0.000 0.000 0.302 39 G HA3 0.254 4.214 3.960 -0.000 0.000 0.302 39 G C -0.178 174.379 174.900 -0.571 0.000 1.586 39 G CA -0.684 44.067 45.100 -0.580 0.000 0.907 39 G HN 0.412 nan 8.290 nan 0.000 0.655 40 R N -0.434 119.749 120.500 -0.529 0.000 2.435 40 R HA 0.300 4.639 4.340 -0.000 0.000 0.221 40 R C 0.669 176.786 176.300 -0.304 0.000 0.885 40 R CA 0.367 56.292 56.100 -0.293 0.000 1.018 40 R CB 1.360 31.574 30.300 -0.144 0.000 1.259 40 R HN 0.538 nan 8.270 nan 0.000 0.597 41 S N 0.769 116.177 115.700 -0.487 0.000 2.647 41 S HA 0.521 4.991 4.470 -0.000 0.000 0.300 41 S C -1.300 173.045 174.600 -0.425 0.000 1.129 41 S CA -0.649 57.393 58.200 -0.263 0.000 1.029 41 S CB 0.580 63.722 63.200 -0.096 0.000 1.007 41 S HN 0.101 nan 8.310 nan 0.000 0.484 42 F N 4.018 123.962 119.950 -0.010 0.000 2.366 42 F HA 0.504 5.031 4.527 -0.000 0.000 0.328 42 F C 1.195 177.077 175.800 0.138 0.000 1.180 42 F CA -0.521 57.537 58.000 0.096 0.000 1.232 42 F CB 0.804 39.870 39.000 0.110 0.000 1.513 42 F HN 0.598 nan 8.300 nan 0.000 0.540 43 Q N 0.182 120.124 119.800 0.236 0.000 2.081 43 Q HA 0.249 4.589 4.340 -0.000 0.000 0.220 43 Q C 0.252 176.339 176.000 0.144 0.000 0.775 43 Q CA -0.075 55.849 55.803 0.202 0.000 0.983 43 Q CB 1.639 30.466 28.738 0.148 0.000 1.188 43 Q HN 0.468 nan 8.270 nan 0.000 0.458 44 R N 1.458 122.036 120.500 0.129 0.000 2.437 44 R HA 0.314 4.654 4.340 -0.000 0.000 0.310 44 R C -0.585 175.786 176.300 0.118 0.000 0.955 44 R CA -0.280 55.874 56.100 0.091 0.000 0.851 44 R CB 1.428 31.756 30.300 0.048 0.000 1.161 44 R HN -0.066 nan 8.270 nan 0.000 0.446 45 T N 2.109 116.719 114.554 0.095 0.000 2.500 45 T HA -0.053 4.297 4.350 -0.000 0.000 0.241 45 T C 0.781 175.543 174.700 0.104 0.000 1.075 45 T CA 0.237 62.392 62.100 0.091 0.000 1.323 45 T CB 0.018 68.918 68.868 0.053 0.000 1.061 45 T HN 0.776 nan 8.240 nan 0.000 0.498 46 G N 2.659 111.561 108.800 0.169 0.000 2.940 46 G HA2 0.541 4.501 3.960 -0.000 0.000 0.164 46 G HA3 0.541 4.501 3.960 -0.000 0.000 0.164 46 G C -0.025 174.978 174.900 0.171 0.000 1.326 46 G CA -0.925 44.278 45.100 0.173 0.000 1.020 46 G HN 0.590 nan 8.290 nan 0.000 0.586 47 T N 1.636 116.307 114.554 0.195 0.000 2.872 47 T HA -0.046 4.303 4.350 -0.000 0.000 0.292 47 T C 1.416 176.205 174.700 0.149 0.000 1.036 47 T CA -0.038 62.156 62.100 0.157 0.000 1.136 47 T CB 0.473 69.447 68.868 0.176 0.000 1.052 47 T HN 0.216 nan 8.240 nan 0.000 0.512 48 L N 1.533 122.805 121.223 0.082 0.000 2.551 48 L HA -0.004 4.336 4.340 -0.000 0.000 0.228 48 L C 2.396 179.284 176.870 0.029 0.000 1.153 48 L CA 1.222 56.090 54.840 0.046 0.000 0.851 48 L CB -1.321 40.755 42.059 0.029 0.000 0.959 48 L HN 0.913 nan 8.230 nan 0.000 0.451 49 A N -0.775 122.082 122.820 0.062 0.000 1.924 49 A HA -0.140 4.180 4.320 -0.000 0.000 0.211 49 A C 1.983 179.608 177.584 0.067 0.000 1.198 49 A CA 0.331 52.397 52.037 0.047 0.000 0.657 49 A CB -0.387 18.650 19.000 0.062 0.000 0.852 49 A HN 0.346 nan 8.150 nan 0.000 0.454 50 F N 0.731 120.693 119.950 0.019 0.000 2.416 50 F HA 0.126 4.653 4.527 -0.000 0.000 0.296 50 F C 1.762 177.606 175.800 0.073 0.000 1.099 50 F CA 1.624 59.657 58.000 0.054 0.000 1.427 50 F CB 0.153 39.201 39.000 0.079 0.000 1.079 50 F HN 0.257 nan 8.300 nan 0.000 0.536 51 E N 0.511 120.636 120.200 -0.126 0.000 2.299 51 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 51 E C 2.172 178.618 176.600 -0.257 0.000 0.998 51 E CA 0.659 56.933 56.400 -0.211 0.000 0.851 51 E CB -0.127 29.581 29.700 0.015 0.000 0.795 51 E HN 0.347 nan 8.360 nan 0.000 0.492 52 R N -0.992 119.380 120.500 -0.213 0.000 2.119 52 R HA 0.068 4.408 4.340 -0.000 0.000 0.222 52 R C 1.867 177.916 176.300 -0.417 0.000 1.088 52 R CA 0.863 56.797 56.100 -0.277 0.000 0.984 52 R CB 0.055 30.261 30.300 -0.156 0.000 0.884 52 R HN 0.088 nan 8.270 nan 0.000 0.447 53 V N -0.559 119.157 119.914 -0.329 0.000 2.331 53 V HA -0.173 3.947 4.120 -0.000 0.000 0.242 53 V C 1.672 177.599 176.094 -0.277 0.000 1.034 53 V CA 1.311 63.440 62.300 -0.285 0.000 1.027 53 V CB -0.544 31.200 31.823 -0.133 0.000 0.667 53 V HN 0.326 nan 8.190 nan 0.000 0.457 54 Y N 1.743 121.721 120.300 -0.538 0.000 2.384 54 Y HA -0.220 4.330 4.550 -0.000 0.000 0.289 54 Y C 2.416 178.108 175.900 -0.346 0.000 1.152 54 Y CA 1.821 59.638 58.100 -0.472 0.000 1.258 54 Y CB -0.758 37.291 38.460 -0.685 0.000 0.979 54 Y HN 0.295 nan 8.280 nan 0.000 0.549 55 T N 0.197 114.434 114.554 -0.529 0.000 2.668 55 T HA -0.101 4.249 4.350 -0.000 0.000 0.258 55 T C 2.236 176.604 174.700 -0.555 0.000 1.051 55 T CA 1.607 63.375 62.100 -0.552 0.000 1.155 55 T CB -0.945 67.615 68.868 -0.514 0.000 0.864 55 T HN 0.373 nan 8.240 nan 0.000 0.413 56 A N 2.227 124.600 122.820 -0.746 0.000 1.917 56 A HA -0.246 4.073 4.320 -0.000 0.000 0.219 56 A C 2.209 179.588 177.584 -0.343 0.000 1.182 56 A CA 2.154 53.809 52.037 -0.637 0.000 0.633 56 A CB -1.061 17.563 19.000 -0.627 0.000 0.819 56 A HN 0.642 nan 8.150 nan 0.000 0.448 57 N N -0.909 117.632 118.700 -0.264 0.000 2.051 57 N HA -0.217 4.523 4.740 -0.000 0.000 0.192 57 N C 1.589 176.993 175.510 -0.177 0.000 1.049 57 N CA 1.573 54.497 53.050 -0.211 0.000 0.845 57 N CB -0.205 38.224 38.487 -0.097 0.000 1.031 57 N HN 0.428 nan 8.380 nan 0.000 0.425 58 Q N 0.638 120.249 119.800 -0.316 0.000 2.425 58 Q HA 0.044 4.384 4.340 -0.000 0.000 0.213 58 Q C -0.174 175.792 176.000 -0.057 0.000 0.950 58 Q CA 0.661 56.305 55.803 -0.266 0.000 0.979 58 Q CB -0.257 28.097 28.738 -0.641 0.000 0.997 58 Q HN 0.372 nan 8.270 nan 0.000 0.509 59 N N -2.552 116.159 118.700 0.019 0.000 2.297 59 N HA 0.080 4.820 4.740 -0.000 0.000 0.208 59 N C 0.244 175.883 175.510 0.215 0.000 1.176 59 N CA 0.254 53.463 53.050 0.265 0.000 0.882 59 N CB 0.064 38.744 38.487 0.322 0.000 1.134 59 N HN 0.228 nan 8.380 nan 0.000 0.489 60 C N -0.077 119.288 119.300 0.109 0.000 2.551 60 C HA 0.238 4.698 4.460 -0.000 0.000 0.277 60 C C 2.285 177.422 174.990 0.246 0.000 1.349 60 C CA 0.008 59.161 59.018 0.226 0.000 1.750 60 C CB -0.327 27.517 27.740 0.173 0.000 2.058 60 C HN 0.143 nan 8.230 nan 0.000 0.518 61 V N 1.846 121.855 119.914 0.158 0.000 3.217 61 V HA -0.086 4.034 4.120 -0.000 0.000 0.264 61 V C 1.480 177.697 176.094 0.205 0.000 1.135 61 V CA 1.816 64.216 62.300 0.167 0.000 1.142 61 V CB -0.677 31.210 31.823 0.106 0.000 0.754 61 V HN 0.535 nan 8.190 nan 0.000 0.484 62 D N 0.870 121.391 120.400 0.201 0.000 2.327 62 D HA 0.117 4.757 4.640 -0.000 0.000 0.205 62 D C 2.034 178.445 176.300 0.184 0.000 0.989 62 D CA 1.122 55.230 54.000 0.181 0.000 0.873 62 D CB 0.021 40.936 40.800 0.192 0.000 0.955 62 D HN 0.447 nan 8.370 nan 0.000 0.515 63 A N 0.027 123.005 122.820 0.264 0.000 1.984 63 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 63 A C 1.923 179.755 177.584 0.413 0.000 1.173 63 A CA 0.251 52.486 52.037 0.330 0.000 0.673 63 A CB -0.685 18.627 19.000 0.520 0.000 0.830 63 A HN 0.100 nan 8.150 nan 0.000 0.453 64 Y N 1.859 122.318 120.300 0.264 0.000 2.002 64 Y HA -0.211 4.339 4.550 -0.000 0.000 0.268 64 Y C -0.305 175.661 175.900 0.110 0.000 1.177 64 Y CA 2.317 60.554 58.100 0.229 0.000 1.111 64 Y CB -1.523 37.026 38.460 0.149 0.000 0.952 64 Y HN 0.288 nan 8.280 nan 0.000 0.491 65 P HA -0.163 nan 4.420 nan 0.000 0.212 65 P C 1.429 178.707 177.300 -0.038 0.000 1.178 65 P CA 3.073 66.132 63.100 -0.067 0.000 0.915 65 P CB -0.551 31.153 31.700 0.006 0.000 0.788 66 T N -2.047 112.533 114.554 0.044 0.000 3.025 66 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 66 T C 1.425 176.165 174.700 0.066 0.000 1.126 66 T CA 0.873 63.000 62.100 0.046 0.000 1.105 66 T CB -0.836 68.063 68.868 0.052 0.000 0.884 66 T HN 0.097 nan 8.240 nan 0.000 0.522 67 F N 1.344 121.213 119.950 -0.136 0.000 2.315 67 F HA 0.348 4.875 4.527 -0.000 0.000 0.284 67 F C 1.625 177.269 175.800 -0.259 0.000 1.049 67 F CA -0.282 57.533 58.000 -0.310 0.000 1.323 67 F CB -0.849 37.777 39.000 -0.623 0.000 1.113 67 F HN -0.060 nan 8.300 nan 0.000 0.544 68 L N 1.405 122.219 121.223 -0.682 0.000 2.129 68 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 68 L C 2.620 179.355 176.870 -0.225 0.000 1.087 68 L CA 1.731 56.161 54.840 -0.683 0.000 0.757 68 L CB -1.944 39.800 42.059 -0.525 0.000 0.896 68 L HN 0.355 nan 8.230 nan 0.000 0.434 69 A N -0.278 122.460 122.820 -0.137 0.000 1.837 69 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 69 A C 2.237 179.816 177.584 -0.009 0.000 1.210 69 A CA 3.015 55.034 52.037 -0.030 0.000 0.632 69 A CB -1.335 17.659 19.000 -0.010 0.000 0.843 69 A HN 0.362 nan 8.150 nan 0.000 0.448 70 V N -1.594 118.315 119.914 -0.009 0.000 2.867 70 V HA -0.142 3.978 4.120 -0.000 0.000 0.260 70 V C 2.078 178.106 176.094 -0.111 0.000 1.099 70 V CA 1.782 64.077 62.300 -0.009 0.000 1.122 70 V CB -1.004 30.864 31.823 0.076 0.000 0.708 70 V HN 0.518 nan 8.190 nan 0.000 0.490 71 L N -0.732 120.355 121.223 -0.227 0.000 2.083 71 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 71 L C 2.117 178.714 176.870 -0.455 0.000 1.083 71 L CA 2.437 57.021 54.840 -0.427 0.000 0.752 71 L CB -0.620 40.941 42.059 -0.829 0.000 0.899 71 L HN 0.537 nan 8.230 nan 0.000 0.433 72 W N 0.009 121.177 121.300 -0.220 0.000 2.580 72 W HA -0.028 4.632 4.660 -0.000 0.000 0.287 72 W C 3.000 179.430 176.519 -0.149 0.000 1.175 72 W CA 1.098 58.338 57.345 -0.174 0.000 1.409 72 W CB -0.802 28.551 29.460 -0.178 0.000 1.101 72 W HN 0.240 nan 8.180 nan 0.000 0.558 73 S N 1.033 116.793 115.700 0.099 0.000 2.380 73 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 73 S C 1.807 176.375 174.600 -0.053 0.000 1.043 73 S CA 1.633 59.831 58.200 -0.004 0.000 1.038 73 S CB -0.959 62.222 63.200 -0.032 0.000 0.872 73 S HN 0.148 nan 8.310 nan 0.000 0.456 74 A N 0.499 123.268 122.820 -0.086 0.000 2.251 74 A HA 0.571 4.891 4.320 -0.000 0.000 0.209 74 A C 1.984 179.500 177.584 -0.114 0.000 1.187 74 A CA 0.605 52.565 52.037 -0.128 0.000 0.823 74 A CB -0.799 18.079 19.000 -0.203 0.000 0.846 74 A HN 0.658 nan 8.150 nan 0.000 0.486 75 G N -0.938 107.813 108.800 -0.081 0.000 2.608 75 G HA2 0.254 4.214 3.960 -0.000 0.000 0.210 75 G HA3 0.254 4.214 3.960 -0.000 0.000 0.210 75 G C 1.111 176.012 174.900 0.000 0.000 1.139 75 G CA 0.439 45.497 45.100 -0.070 0.000 0.812 75 G HN 0.277 nan 8.290 nan 0.000 0.529 76 L N 0.012 121.251 121.223 0.027 0.000 2.356 76 L HA 0.374 4.714 4.340 -0.000 0.000 0.193 76 L C 2.196 179.052 176.870 -0.025 0.000 1.087 76 L CA 0.444 55.294 54.840 0.016 0.000 0.817 76 L CB -1.577 40.495 42.059 0.021 0.000 1.035 76 L HN 0.027 nan 8.230 nan 0.000 0.482 77 L N -0.298 120.896 121.223 -0.047 0.000 2.721 77 L HA -0.070 4.270 4.340 -0.000 0.000 0.241 77 L C 0.473 177.312 176.870 -0.052 0.000 1.168 77 L CA 0.628 55.425 54.840 -0.072 0.000 0.866 77 L CB -0.653 41.345 42.059 -0.101 0.000 0.996 77 L HN 0.498 nan 8.230 nan 0.000 0.451 78 C N -2.209 117.070 119.300 -0.036 0.000 3.232 78 C HA 0.254 4.713 4.460 -0.000 0.000 0.452 78 C C 0.146 175.127 174.990 -0.015 0.000 0.920 78 C CA -1.170 57.836 59.018 -0.020 0.000 1.154 78 C CB -0.032 27.699 27.740 -0.016 0.000 1.597 78 C HN 0.184 nan 8.230 nan 0.000 0.649 79 S N 3.312 119.013 115.700 0.001 0.000 4.617 79 S HA -0.210 4.260 4.470 -0.000 0.000 0.411 79 S C 0.997 175.591 174.600 -0.009 0.000 0.799 79 S CA 1.447 59.651 58.200 0.006 0.000 1.231 79 S CB 0.099 63.316 63.200 0.028 0.000 2.302 79 S HN 1.068 nan 8.310 nan 0.000 0.325 80 Q N 3.340 123.135 119.800 -0.009 0.000 2.488 80 Q HA -0.065 4.275 4.340 -0.000 0.000 0.211 80 Q C 1.522 177.509 176.000 -0.022 0.000 0.967 80 Q CA 1.515 57.303 55.803 -0.025 0.000 0.926 80 Q CB 0.027 28.760 28.738 -0.009 0.000 0.992 80 Q HN 0.797 nan 8.270 nan 0.000 0.506 81 V N 0.775 120.692 119.914 0.004 0.000 2.326 81 V HA -0.039 4.081 4.120 -0.000 0.000 0.238 81 V C -0.675 175.462 176.094 0.072 0.000 1.038 81 V CA 0.968 63.283 62.300 0.026 0.000 1.032 81 V CB -2.078 29.754 31.823 0.016 0.000 0.675 81 V HN 0.252 nan 8.190 nan 0.000 0.467 82 P HA -0.188 nan 4.420 nan 0.000 0.215 82 P C 1.782 179.162 177.300 0.132 0.000 1.157 82 P CA 2.565 65.786 63.100 0.201 0.000 0.868 82 P CB -0.137 31.706 31.700 0.239 0.000 0.788 83 A N 0.849 123.656 122.820 -0.022 0.000 1.892 83 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 83 A C 2.582 180.089 177.584 -0.129 0.000 1.188 83 A CA 2.855 54.797 52.037 -0.159 0.000 0.631 83 A CB -1.690 17.206 19.000 -0.173 0.000 0.822 83 A HN 0.279 nan 8.150 nan 0.000 0.447 84 A N -1.807 120.966 122.820 -0.078 0.000 1.930 84 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 84 A C 2.086 179.681 177.584 0.018 0.000 1.175 84 A CA 1.468 53.458 52.037 -0.079 0.000 0.627 84 A CB -0.608 18.359 19.000 -0.056 0.000 0.815 84 A HN 0.652 nan 8.150 nan 0.000 0.443 85 F N 0.571 120.495 119.950 -0.043 0.000 2.074 85 F HA 0.029 4.555 4.527 -0.000 0.000 0.293 85 F C 2.638 178.439 175.800 0.001 0.000 1.116 85 F CA 1.327 59.320 58.000 -0.011 0.000 1.212 85 F CB -0.304 38.721 39.000 0.041 0.000 0.998 85 F HN 0.261 nan 8.300 nan 0.000 0.471 86 A N 0.458 123.331 122.820 0.089 0.000 1.927 86 A HA -0.227 4.092 4.320 -0.000 0.000 0.220 86 A C 2.351 179.886 177.584 -0.082 0.000 1.185 86 A CA 1.997 54.060 52.037 0.042 0.000 0.639 86 A CB -1.942 17.120 19.000 0.103 0.000 0.820 86 A HN 0.567 nan 8.150 nan 0.000 0.451 87 G N -0.888 107.875 108.800 -0.062 0.000 2.471 87 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.219 87 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.219 87 G C 1.433 176.308 174.900 -0.043 0.000 1.125 87 G CA 0.831 45.966 45.100 0.059 0.000 0.775 87 G HN 0.435 nan 8.290 nan 0.000 0.548 88 L N -0.415 120.654 121.223 -0.255 0.000 2.072 88 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 88 L C 2.597 178.995 176.870 -0.786 0.000 1.079 88 L CA 1.394 55.950 54.840 -0.472 0.000 0.752 88 L CB -0.350 41.402 42.059 -0.512 0.000 0.906 88 L HN 0.159 nan 8.230 nan 0.000 0.436 89 M N -0.879 118.316 119.600 -0.674 0.000 2.159 89 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 89 M C 2.105 178.244 176.300 -0.268 0.000 1.063 89 M CA 1.382 56.377 55.300 -0.509 0.000 1.110 89 M CB -1.512 30.905 32.600 -0.304 0.000 1.374 89 M HN 0.250 nan 8.290 nan 0.000 0.411 90 Y N 0.053 120.136 120.300 -0.362 0.000 2.256 90 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 90 Y C 1.747 177.491 175.900 -0.259 0.000 1.155 90 Y CA 1.380 59.230 58.100 -0.416 0.000 1.203 90 Y CB -0.164 37.799 38.460 -0.829 0.000 0.980 90 Y HN 0.094 nan 8.280 nan 0.000 0.530 91 L N -1.241 119.968 121.223 -0.022 0.000 2.395 91 L HA -0.112 4.228 4.340 -0.000 0.000 0.218 91 L C 1.667 178.705 176.870 0.280 0.000 1.130 91 L CA 1.145 56.046 54.840 0.102 0.000 0.826 91 L CB -0.973 41.098 42.059 0.019 0.000 0.941 91 L HN 0.173 nan 8.230 nan 0.000 0.451 92 F N -1.526 118.455 119.950 0.053 0.000 2.262 92 F HA 0.039 4.566 4.527 -0.000 0.000 0.292 92 F C 2.345 178.194 175.800 0.082 0.000 1.081 92 F CA 0.430 58.467 58.000 0.061 0.000 1.355 92 F CB -1.209 37.799 39.000 0.015 0.000 1.069 92 F HN -0.169 nan 8.300 nan 0.000 0.506 93 V N 0.383 120.427 119.914 0.217 0.000 2.343 93 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 93 V C 2.615 178.931 176.094 0.370 0.000 1.051 93 V CA 1.518 63.934 62.300 0.194 0.000 1.036 93 V CB -0.687 31.132 31.823 -0.007 0.000 0.654 93 V HN 0.197 nan 8.190 nan 0.000 0.451 94 R N -0.235 120.517 120.500 0.420 0.000 2.103 94 R HA -0.211 4.128 4.340 -0.000 0.000 0.242 94 R C 2.439 178.988 176.300 0.416 0.000 1.142 94 R CA 1.776 58.201 56.100 0.542 0.000 0.960 94 R CB -0.472 30.137 30.300 0.515 0.000 0.858 94 R HN 0.448 nan 8.270 nan 0.000 0.439 95 Q N 0.909 120.974 119.800 0.441 0.000 2.046 95 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 95 Q C 1.692 177.844 176.000 0.254 0.000 0.975 95 Q CA 1.692 57.755 55.803 0.433 0.000 0.836 95 Q CB -0.072 28.898 28.738 0.386 0.000 0.896 95 Q HN -0.033 nan 8.270 nan 0.000 0.428 96 K N -0.788 119.736 120.400 0.206 0.000 2.283 96 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 96 K C 1.692 178.367 176.600 0.124 0.000 1.048 96 K CA 0.687 57.051 56.287 0.129 0.000 0.948 96 K CB -0.458 32.112 32.500 0.116 0.000 0.742 96 K HN 0.285 nan 8.250 nan 0.000 0.458 97 Y N -0.423 119.855 120.300 -0.036 0.000 2.262 97 Y HA 0.015 4.564 4.550 -0.000 0.000 0.295 97 Y C 1.613 177.419 175.900 -0.157 0.000 1.121 97 Y CA 0.334 58.332 58.100 -0.170 0.000 1.144 97 Y CB -0.654 37.537 38.460 -0.449 0.000 1.043 97 Y HN 0.049 nan 8.280 nan 0.000 0.528 98 F N -0.181 119.413 119.950 -0.593 0.000 2.699 98 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 98 F C 1.535 177.064 175.800 -0.451 0.000 1.154 98 F CA 0.709 58.230 58.000 -0.799 0.000 1.457 98 F CB -0.327 37.902 39.000 -1.286 0.000 1.106 98 F HN -0.051 nan 8.300 nan 0.000 0.585 99 V N -0.046 119.636 119.914 -0.387 0.000 2.436 99 V HA 0.078 4.198 4.120 -0.000 0.000 0.240 99 V C 2.541 178.503 176.094 -0.219 0.000 1.040 99 V CA 1.695 63.796 62.300 -0.331 0.000 1.052 99 V CB -0.609 31.159 31.823 -0.093 0.000 0.707 99 V HN 0.389 nan 8.190 nan 0.000 0.469 100 G N -1.664 107.078 108.800 -0.096 0.000 2.470 100 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 100 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 100 G C 1.193 176.089 174.900 -0.007 0.000 1.121 100 G CA 0.454 45.529 45.100 -0.042 0.000 0.766 100 G HN 0.523 nan 8.290 nan 0.000 0.553 101 Y N 0.484 120.664 120.300 -0.201 0.000 2.581 101 Y HA 0.457 5.006 4.550 -0.000 0.000 0.346 101 Y C 1.129 176.864 175.900 -0.275 0.000 1.147 101 Y CA -1.155 56.820 58.100 -0.208 0.000 1.353 101 Y CB -0.283 37.998 38.460 -0.299 0.000 1.187 101 Y HN 0.183 nan 8.280 nan 0.000 0.505 102 L N -1.774 119.404 121.223 -0.075 0.000 3.944 102 L HA 0.606 4.946 4.340 -0.000 0.000 0.198 102 L C 1.618 178.447 176.870 -0.067 0.000 1.162 102 L CA 0.910 55.661 54.840 -0.147 0.000 1.054 102 L CB -0.206 41.692 42.059 -0.267 0.000 1.673 102 L HN 0.186 nan 8.230 nan 0.000 0.737 103 G N 0.283 109.040 108.800 -0.071 0.000 2.685 103 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.329 103 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.329 103 G C -0.184 174.702 174.900 -0.024 0.000 1.271 103 G CA 0.888 45.965 45.100 -0.038 0.000 1.003 103 G HN 0.838 nan 8.290 nan 0.000 0.549 104 E N -1.508 118.685 120.200 -0.013 0.000 3.546 104 E HA 0.407 4.757 4.350 -0.000 0.000 0.348 104 E C 0.420 177.019 176.600 -0.002 0.000 1.092 104 E CA 0.410 56.807 56.400 -0.006 0.000 0.878 104 E CB 0.665 30.362 29.700 -0.004 0.000 1.210 104 E HN 1.043 nan 8.360 nan 0.000 0.497 105 R N -0.814 119.687 120.500 0.002 0.000 3.869 105 R HA -0.262 4.078 4.340 -0.000 0.000 0.319 105 R C 0.377 176.678 176.300 0.001 0.000 0.754 105 R CA 2.235 58.337 56.100 0.002 0.000 1.769 105 R CB -2.495 27.806 30.300 0.001 0.000 1.968 105 R HN 0.491 nan 8.270 nan 0.000 0.505 106 T N 3.003 117.556 114.554 -0.002 0.000 2.855 106 T HA 0.075 4.425 4.350 -0.000 0.000 0.322 106 T C 0.463 175.160 174.700 -0.005 0.000 1.088 106 T CA 0.429 62.526 62.100 -0.006 0.000 1.104 106 T CB 0.480 69.343 68.868 -0.009 0.000 0.996 106 T HN 0.421 nan 8.240 nan 0.000 0.549 107 Q N 1.319 121.113 119.800 -0.011 0.000 2.628 107 Q HA 0.152 4.491 4.340 -0.000 0.000 0.234 107 Q C 0.215 176.200 176.000 -0.025 0.000 1.348 107 Q CA -0.157 55.635 55.803 -0.017 0.000 0.865 107 Q CB -0.472 28.251 28.738 -0.025 0.000 1.671 107 Q HN 0.391 nan 8.270 nan 0.000 0.552 108 S N 2.656 118.355 115.700 -0.002 0.000 2.737 108 S HA -0.026 4.444 4.470 -0.000 0.000 0.315 108 S C 0.280 174.822 174.600 -0.097 0.000 1.236 108 S CA -0.165 58.046 58.200 0.018 0.000 1.093 108 S CB 0.007 63.286 63.200 0.133 0.000 0.832 108 S HN 0.685 nan 8.310 nan 0.000 0.507 109 T N 5.756 120.207 114.554 -0.173 0.000 2.819 109 T HA 0.134 4.484 4.350 -0.000 0.000 0.282 109 T C -2.333 171.986 174.700 -0.636 0.000 1.013 109 T CA -0.908 61.009 62.100 -0.305 0.000 1.159 109 T CB -0.076 68.679 68.868 -0.188 0.000 1.007 109 T HN 0.395 nan 8.240 nan 0.000 0.514 110 P HA 0.509 nan 4.420 nan 0.000 0.328 110 P C 0.608 177.740 177.300 -0.280 0.000 1.305 110 P CA 0.008 62.915 63.100 -0.323 0.000 0.745 110 P CB -0.099 31.509 31.700 -0.153 0.000 1.462 111 G N -0.088 108.642 108.800 -0.115 0.000 2.912 111 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 111 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 111 G C 0.221 175.127 174.900 0.010 0.000 0.352 111 G CA 0.373 45.454 45.100 -0.031 0.000 1.051 111 G HN 0.604 nan 8.290 nan 0.000 0.501 112 Y N 1.968 122.278 120.300 0.016 0.000 2.490 112 Y HA 0.498 5.048 4.550 -0.000 0.000 0.281 112 Y C 1.097 177.083 175.900 0.143 0.000 1.174 112 Y CA -1.470 56.734 58.100 0.175 0.000 1.295 112 Y CB -0.001 38.617 38.460 0.263 0.000 1.062 112 Y HN 0.479 nan 8.280 nan 0.000 0.522 113 I N 3.749 124.360 120.570 0.067 0.000 2.337 113 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 113 I C -0.741 175.385 176.117 0.014 0.000 1.046 113 I CA -0.392 60.897 61.300 -0.019 0.000 1.324 113 I CB 0.220 38.222 38.000 0.002 0.000 1.409 113 I HN 0.168 nan 8.210 nan 0.000 0.494 114 F N 3.402 123.197 119.950 -0.258 0.000 2.643 114 F HA 0.743 5.270 4.527 -0.000 0.000 0.314 114 F C 0.636 176.303 175.800 -0.223 0.000 1.096 114 F CA -1.829 55.990 58.000 -0.300 0.000 0.953 114 F CB 0.923 39.639 39.000 -0.473 0.000 1.345 114 F HN 0.543 nan 8.300 nan 0.000 0.468 115 G N 1.973 110.542 108.800 -0.385 0.000 2.296 115 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.282 115 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.282 115 G C 1.038 175.804 174.900 -0.222 0.000 1.014 115 G CA 0.915 45.774 45.100 -0.402 0.000 0.812 115 G HN 1.091 nan 8.290 nan 0.000 0.508 116 K N -0.579 119.732 120.400 -0.149 0.000 2.127 116 K HA -0.236 4.083 4.320 -0.000 0.000 0.212 116 K C 2.823 179.409 176.600 -0.023 0.000 1.050 116 K CA 1.936 58.178 56.287 -0.076 0.000 0.929 116 K CB -0.151 32.315 32.500 -0.057 0.000 0.715 116 K HN 0.465 nan 8.250 nan 0.000 0.457 117 R N 0.246 120.739 120.500 -0.012 0.000 2.081 117 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 117 R C 2.339 178.710 176.300 0.118 0.000 1.131 117 R CA 1.271 57.397 56.100 0.044 0.000 0.960 117 R CB -0.504 29.812 30.300 0.026 0.000 0.856 117 R HN 0.327 nan 8.270 nan 0.000 0.436 118 I N 1.959 122.584 120.570 0.091 0.000 2.058 118 I HA -0.301 3.869 4.170 -0.000 0.000 0.235 118 I C 2.645 178.857 176.117 0.157 0.000 1.053 118 I CA 1.555 62.955 61.300 0.167 0.000 1.313 118 I CB -0.762 37.300 38.000 0.104 0.000 1.039 118 I HN 0.135 nan 8.210 nan 0.000 0.396 119 I N 0.159 120.790 120.570 0.103 0.000 2.248 119 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 119 I C 2.606 178.801 176.117 0.130 0.000 1.107 119 I CA 1.661 63.014 61.300 0.089 0.000 1.373 119 I CB -1.174 36.864 38.000 0.063 0.000 1.055 119 I HN 0.310 nan 8.210 nan 0.000 0.418 120 L N 1.427 122.725 121.223 0.124 0.000 1.989 120 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 120 L C 2.725 179.779 176.870 0.306 0.000 1.071 120 L CA 2.373 57.308 54.840 0.158 0.000 0.749 120 L CB -1.081 41.041 42.059 0.106 0.000 0.890 120 L HN 0.305 nan 8.230 nan 0.000 0.431 121 F N 1.019 121.037 119.950 0.113 0.000 2.025 121 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 121 F C 2.302 178.171 175.800 0.115 0.000 1.132 121 F CA 1.727 59.789 58.000 0.104 0.000 1.191 121 F CB -1.159 37.885 39.000 0.073 0.000 0.963 121 F HN 0.094 nan 8.300 nan 0.000 0.481 122 L N -0.042 120.996 121.223 -0.309 0.000 2.043 122 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 122 L C 2.476 179.278 176.870 -0.113 0.000 1.075 122 L CA 2.000 56.575 54.840 -0.441 0.000 0.752 122 L CB -1.672 40.238 42.059 -0.249 0.000 0.891 122 L HN 0.368 nan 8.230 nan 0.000 0.432 123 F N -1.260 118.649 119.950 -0.068 0.000 2.333 123 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 123 F C 1.826 177.640 175.800 0.024 0.000 1.083 123 F CA 0.953 58.945 58.000 -0.013 0.000 1.395 123 F CB 0.117 39.125 39.000 0.015 0.000 1.056 123 F HN 0.008 nan 8.300 nan 0.000 0.529 124 L N -0.235 121.044 121.223 0.094 0.000 2.341 124 L HA -0.004 4.336 4.340 -0.000 0.000 0.214 124 L C 2.064 178.944 176.870 0.017 0.000 1.115 124 L CA 1.026 55.905 54.840 0.065 0.000 0.820 124 L CB -1.130 41.073 42.059 0.240 0.000 0.944 124 L HN 0.263 nan 8.230 nan 0.000 0.452 125 M N -1.000 118.593 119.600 -0.012 0.000 2.236 125 M HA -0.098 4.382 4.480 -0.000 0.000 0.266 125 M C 2.334 178.582 176.300 -0.086 0.000 1.070 125 M CA 1.370 56.658 55.300 -0.021 0.000 1.137 125 M CB -0.339 32.206 32.600 -0.092 0.000 1.378 125 M HN 0.309 nan 8.290 nan 0.000 0.426 126 S N 0.218 115.818 115.700 -0.167 0.000 2.355 126 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 126 S C 1.839 176.303 174.600 -0.228 0.000 1.031 126 S CA 1.257 59.338 58.200 -0.198 0.000 0.993 126 S CB -1.172 61.889 63.200 -0.231 0.000 0.859 126 S HN 0.378 nan 8.310 nan 0.000 0.453 127 V N 1.738 121.439 119.914 -0.355 0.000 2.970 127 V HA 0.076 4.196 4.120 -0.000 0.000 0.260 127 V C 2.294 178.366 176.094 -0.036 0.000 1.100 127 V CA 1.158 63.295 62.300 -0.272 0.000 1.122 127 V CB -0.968 30.591 31.823 -0.439 0.000 0.721 127 V HN 0.568 nan 8.190 nan 0.000 0.483 128 A N 0.484 123.295 122.820 -0.016 0.000 1.819 128 A HA 0.080 4.399 4.320 -0.000 0.000 0.215 128 A C 2.412 180.042 177.584 0.077 0.000 1.226 128 A CA 1.493 53.584 52.037 0.090 0.000 0.608 128 A CB -1.687 17.352 19.000 0.065 0.000 0.877 128 A HN 0.588 nan 8.150 nan 0.000 0.452 129 G N -0.228 108.571 108.800 -0.001 0.000 2.469 129 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 129 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 129 G C 1.454 176.320 174.900 -0.056 0.000 1.136 129 G CA 1.148 46.225 45.100 -0.039 0.000 0.759 129 G HN 0.366 nan 8.290 nan 0.000 0.562 130 I N 0.537 121.066 120.570 -0.068 0.000 2.194 130 I HA -0.171 3.999 4.170 -0.000 0.000 0.246 130 I C 2.377 178.479 176.117 -0.025 0.000 1.093 130 I CA 1.520 62.748 61.300 -0.120 0.000 1.355 130 I CB -0.696 37.243 38.000 -0.102 0.000 1.046 130 I HN 0.342 nan 8.210 nan 0.000 0.413 131 F N 1.871 121.831 119.950 0.018 0.000 2.123 131 F HA -0.136 4.391 4.527 -0.000 0.000 0.289 131 F C 2.353 178.233 175.800 0.133 0.000 1.099 131 F CA 1.618 59.705 58.000 0.144 0.000 1.234 131 F CB -0.996 38.068 39.000 0.107 0.000 1.034 131 F HN 0.172 nan 8.300 nan 0.000 0.479 132 N N 0.120 118.263 118.700 -0.928 0.000 2.247 132 N HA -0.348 4.392 4.740 -0.000 0.000 0.189 132 N C 1.964 177.204 175.510 -0.450 0.000 1.009 132 N CA 1.890 54.391 53.050 -0.915 0.000 0.872 132 N CB -0.763 37.491 38.487 -0.389 0.000 0.980 132 N HN 0.681 nan 8.380 nan 0.000 0.436 133 Y N 0.377 120.463 120.300 -0.356 0.000 2.200 133 Y HA -0.151 4.398 4.550 -0.000 0.000 0.290 133 Y C 1.789 177.628 175.900 -0.103 0.000 1.137 133 Y CA 1.231 59.192 58.100 -0.231 0.000 1.163 133 Y CB -0.833 37.450 38.460 -0.294 0.000 0.988 133 Y HN -0.078 nan 8.280 nan 0.000 0.518 134 Y N 0.825 120.991 120.300 -0.224 0.000 2.315 134 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 134 Y C 2.293 178.048 175.900 -0.242 0.000 1.154 134 Y CA 1.166 59.163 58.100 -0.172 0.000 1.229 134 Y CB -0.521 38.013 38.460 0.123 0.000 0.980 134 Y HN 0.250 nan 8.280 nan 0.000 0.540 135 L N -1.059 120.003 121.223 -0.269 0.000 2.068 135 L HA -0.151 4.189 4.340 -0.000 0.000 0.204 135 L C 2.133 178.841 176.870 -0.269 0.000 1.076 135 L CA 1.162 55.747 54.840 -0.424 0.000 0.753 135 L CB -0.858 40.968 42.059 -0.389 0.000 0.910 135 L HN 0.131 nan 8.230 nan 0.000 0.439 136 I N -0.216 120.225 120.570 -0.214 0.000 2.423 136 I HA -0.326 3.844 4.170 -0.000 0.000 0.254 136 I C 2.488 178.539 176.117 -0.110 0.000 1.151 136 I CA 1.425 62.649 61.300 -0.128 0.000 1.421 136 I CB -0.464 37.467 38.000 -0.116 0.000 1.079 136 I HN 0.187 nan 8.210 nan 0.000 0.431 137 F N 0.755 120.509 119.950 -0.327 0.000 2.234 137 F HA -0.044 4.483 4.527 -0.000 0.000 0.296 137 F C 1.927 177.662 175.800 -0.108 0.000 1.089 137 F CA 1.140 58.987 58.000 -0.255 0.000 1.343 137 F CB -0.408 38.373 39.000 -0.364 0.000 1.040 137 F HN -0.104 nan 8.300 nan 0.000 0.498 138 F N -0.659 118.834 119.950 -0.763 0.000 2.317 138 F HA 0.170 4.697 4.527 -0.000 0.000 0.290 138 F C 0.491 176.271 175.800 -0.034 0.000 1.075 138 F CA 0.483 58.035 58.000 -0.746 0.000 1.380 138 F CB -0.039 38.457 39.000 -0.839 0.000 1.093 138 F HN -0.223 nan 8.300 nan 0.000 0.524 139 F N 0.000 119.936 119.950 -0.024 0.000 2.286 139 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 139 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 139 F CB 0.000 39.014 39.000 0.024 0.000 1.145 139 F HN 0.000 nan 8.300 nan 0.000 0.574