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 4cla_1_A DATA FIRST_RESID 6 DATA SEQUENCE MNYTKFDVKN WVRREHFEFY RHRLPCGFSL TSKIDITTLK KSLDDSAYKF DATA SEQUENCE YPVMIYLIAQ AVNQFDELRM AIKXDDELIV WDSVDPQFTV FHQETETFSA DATA SEQUENCE LSCPYSSDID QFMVNYLSVM ERYKSDTKLF PQGVTPENHL NISALPWVNF DATA SEQUENCE DSFNFNVANF TDYFAPIITM AKYQQEGDRL LLPLSVQVHH AVCDGFHVAR DATA SEQUENCE FINRLQELCN SKLK 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.230 176.300 -0.117 0.000 1.140 6 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 6 M CB 0.000 32.243 32.600 -0.595 0.000 1.302 7 N N 0.658 119.395 118.700 0.060 0.000 2.416 7 N HA 0.144 4.869 4.740 -0.025 0.000 0.215 7 N C -0.918 174.817 175.510 0.375 0.000 1.208 7 N CA 0.288 53.461 53.050 0.205 0.000 0.834 7 N CB -0.629 38.019 38.487 0.269 0.000 1.072 7 N HN 0.605 nan 8.380 nan 0.000 0.472 8 Y N -3.001 117.382 120.300 0.139 0.000 2.670 8 Y HA 0.716 5.252 4.550 -0.023 0.000 0.334 8 Y C -0.674 175.207 175.900 -0.032 0.000 1.185 8 Y CA -1.399 56.722 58.100 0.035 0.000 1.053 8 Y CB 0.534 38.901 38.460 -0.156 0.000 1.298 8 Y HN 0.006 nan 8.280 nan 0.000 0.459 9 T N -1.057 113.567 114.554 0.117 0.000 2.893 9 T HA 0.532 4.867 4.350 -0.025 0.000 0.291 9 T C -1.227 173.517 174.700 0.074 0.000 1.028 9 T CA -1.270 60.844 62.100 0.025 0.000 0.995 9 T CB 1.834 70.696 68.868 -0.010 0.000 1.051 9 T HN 0.679 nan 8.240 nan 0.000 0.470 10 K N 1.710 122.134 120.400 0.040 0.000 2.322 10 K HA 0.299 4.604 4.320 -0.025 0.000 0.283 10 K C -0.687 175.903 176.600 -0.017 0.000 1.042 10 K CA -0.480 55.824 56.287 0.029 0.000 0.958 10 K CB 0.597 33.110 32.500 0.021 0.000 0.984 10 K HN 0.562 nan 8.250 nan 0.000 0.473 11 F N 2.144 121.973 119.950 -0.202 0.000 2.399 11 F HA 0.000 4.513 4.527 -0.024 0.000 0.342 11 F C 0.715 176.362 175.800 -0.254 0.000 1.106 11 F CA -0.572 57.253 58.000 -0.292 0.000 1.196 11 F CB 0.780 39.496 39.000 -0.473 0.000 1.163 11 F HN 0.480 nan 8.300 nan 0.000 0.547 12 D N 4.824 124.731 120.400 -0.822 0.000 2.498 12 D HA 0.099 4.724 4.640 -0.025 0.000 0.229 12 D C 0.847 176.980 176.300 -0.278 0.000 1.188 12 D CA 0.124 53.841 54.000 -0.471 0.000 1.028 12 D CB 0.313 40.826 40.800 -0.477 0.000 1.087 12 D HN 0.331 nan 8.370 nan 0.000 0.510 13 V N 3.411 123.317 119.914 -0.012 0.000 2.427 13 V HA -0.185 3.920 4.120 -0.025 0.000 0.248 13 V C 2.828 179.058 176.094 0.226 0.000 1.051 13 V CA 2.270 64.693 62.300 0.205 0.000 1.048 13 V CB -1.055 30.862 31.823 0.156 0.000 0.666 13 V HN 0.636 nan 8.190 nan 0.000 0.456 14 K N 0.124 120.592 120.400 0.115 0.000 2.147 14 K HA -0.170 4.135 4.320 -0.025 0.000 0.205 14 K C 1.625 178.291 176.600 0.109 0.000 1.049 14 K CA 1.824 58.174 56.287 0.106 0.000 0.936 14 K CB -1.028 31.506 32.500 0.058 0.000 0.722 14 K HN 0.594 nan 8.250 nan 0.000 0.446 15 N N -0.842 117.913 118.700 0.091 0.000 2.273 15 N HA 0.138 4.862 4.740 -0.025 0.000 0.231 15 N C -0.862 174.763 175.510 0.192 0.000 1.134 15 N CA -0.393 52.712 53.050 0.093 0.000 0.856 15 N CB 0.057 38.552 38.487 0.015 0.000 1.068 15 N HN 0.651 nan 8.380 nan 0.000 0.510 16 W N 1.359 122.679 121.300 0.034 0.000 2.316 16 W HA 0.330 4.974 4.660 -0.027 0.000 0.321 16 W C 1.320 177.899 176.519 0.100 0.000 1.203 16 W CA -1.661 55.743 57.345 0.099 0.000 1.214 16 W CB 0.494 30.082 29.460 0.213 0.000 1.169 16 W HN 0.037 nan 8.180 nan 0.000 0.561 17 V N 3.953 124.008 119.914 0.236 0.000 2.594 17 V HA -0.113 3.992 4.120 -0.025 0.000 0.253 17 V C 1.606 177.587 176.094 -0.187 0.000 1.069 17 V CA 1.603 63.918 62.300 0.024 0.000 1.082 17 V CB -0.616 31.238 31.823 0.051 0.000 0.680 17 V HN 0.672 nan 8.190 nan 0.000 0.469 18 R N 0.700 120.785 120.500 -0.691 0.000 2.356 18 R HA 0.199 4.524 4.340 -0.025 0.000 0.234 18 R C 2.255 178.203 176.300 -0.588 0.000 0.929 18 R CA 0.344 55.957 56.100 -0.812 0.000 1.084 18 R CB -0.099 29.386 30.300 -1.358 0.000 1.105 18 R HN 0.742 nan 8.270 nan 0.000 0.515 19 R N 0.540 120.897 120.500 -0.238 0.000 2.120 19 R HA -0.154 4.171 4.340 -0.025 0.000 0.234 19 R C 1.673 178.037 176.300 0.106 0.000 1.123 19 R CA 1.513 57.647 56.100 0.056 0.000 0.975 19 R CB -0.282 30.148 30.300 0.216 0.000 0.866 19 R HN 0.244 nan 8.270 nan 0.000 0.446 20 E N 0.575 120.800 120.200 0.041 0.000 2.072 20 E HA -0.188 4.147 4.350 -0.025 0.000 0.191 20 E C 1.515 178.060 176.600 -0.092 0.000 0.985 20 E CA 1.214 57.584 56.400 -0.050 0.000 0.801 20 E CB 0.004 29.587 29.700 -0.195 0.000 0.750 20 E HN 0.572 nan 8.360 nan 0.000 0.452 21 H N -0.671 118.351 119.070 -0.079 0.000 2.353 21 H HA -0.106 4.435 4.556 -0.026 0.000 0.300 21 H C 1.675 177.066 175.328 0.104 0.000 1.090 21 H CA 1.732 57.764 56.048 -0.026 0.000 1.327 21 H CB -0.406 29.369 29.762 0.022 0.000 1.383 21 H HN 0.242 nan 8.280 nan 0.000 0.508 22 F N 1.651 121.616 119.950 0.025 0.000 2.075 22 F HA -0.229 4.287 4.527 -0.018 0.000 0.297 22 F C 2.533 178.364 175.800 0.051 0.000 1.113 22 F CA 1.814 59.827 58.000 0.022 0.000 1.218 22 F CB 0.032 39.027 39.000 -0.007 0.000 0.984 22 F HN 0.097 nan 8.300 nan 0.000 0.472 23 E N 0.133 120.342 120.200 0.014 0.000 2.110 23 E HA -0.266 4.069 4.350 -0.025 0.000 0.193 23 E C 2.040 178.567 176.600 -0.121 0.000 0.988 23 E CA 1.718 58.036 56.400 -0.137 0.000 0.804 23 E CB -0.904 28.831 29.700 0.058 0.000 0.745 23 E HN 0.527 nan 8.360 nan 0.000 0.458 24 F N -0.380 119.437 119.950 -0.222 0.000 2.069 24 F HA -0.217 4.301 4.527 -0.014 0.000 0.298 24 F C 1.477 177.096 175.800 -0.303 0.000 1.113 24 F CA 1.651 59.456 58.000 -0.326 0.000 1.214 24 F CB -0.240 38.419 39.000 -0.568 0.000 0.978 24 F HN 0.082 nan 8.300 nan 0.000 0.474 25 Y N -0.301 120.020 120.300 0.035 0.000 2.544 25 Y HA 0.071 4.603 4.550 -0.030 0.000 0.286 25 Y C 2.398 178.335 175.900 0.061 0.000 1.141 25 Y CA 0.641 58.754 58.100 0.021 0.000 1.299 25 Y CB -0.609 37.944 38.460 0.156 0.000 1.030 25 Y HN 0.053 nan 8.280 nan 0.000 0.543 26 R N -1.045 119.431 120.500 -0.042 0.000 2.090 26 R HA -0.012 4.313 4.340 -0.025 0.000 0.219 26 R C 0.929 177.198 176.300 -0.052 0.000 1.100 26 R CA 1.508 57.511 56.100 -0.163 0.000 0.991 26 R CB 0.023 29.851 30.300 -0.787 0.000 0.893 26 R HN 0.443 nan 8.270 nan 0.000 0.443 27 H N -2.675 116.329 119.070 -0.109 0.000 3.266 27 H HA 0.104 4.644 4.556 -0.027 0.000 0.246 27 H C 1.855 177.084 175.328 -0.166 0.000 0.998 27 H CA -0.068 55.916 56.048 -0.108 0.000 1.152 27 H CB 0.747 30.455 29.762 -0.089 0.000 1.466 27 H HN -0.098 nan 8.280 nan 0.000 0.481 28 R N 0.937 121.340 120.500 -0.162 0.000 2.055 28 R HA 0.109 4.434 4.340 -0.025 0.000 0.226 28 R C 0.408 176.468 176.300 -0.399 0.000 1.135 28 R CA 0.904 56.813 56.100 -0.319 0.000 0.959 28 R CB -0.734 29.282 30.300 -0.474 0.000 0.854 28 R HN 0.202 nan 8.270 nan 0.000 0.431 29 L N 2.005 122.868 121.223 -0.600 0.000 2.457 29 L HA 0.565 4.890 4.340 -0.025 0.000 0.252 29 L C -2.774 174.061 176.870 -0.058 0.000 1.132 29 L CA -2.485 52.154 54.840 -0.336 0.000 0.938 29 L CB 1.848 43.596 42.059 -0.519 0.000 1.246 29 L HN 0.061 nan 8.230 nan 0.000 0.476 30 P HA 0.262 nan 4.420 nan 0.000 0.267 30 P C -0.840 176.631 177.300 0.285 0.000 1.209 30 P CA -0.067 63.142 63.100 0.182 0.000 0.763 30 P CB 0.359 32.105 31.700 0.076 0.000 0.816 31 C N 1.967 121.471 119.300 0.340 0.000 3.307 31 C HA 0.924 5.369 4.460 -0.025 0.000 0.333 31 C C -0.194 174.786 174.990 -0.018 0.000 1.291 31 C CA -0.340 58.841 59.018 0.271 0.000 1.273 31 C CB 1.514 29.404 27.740 0.249 0.000 1.580 31 C HN 0.648 nan 8.230 nan 0.000 0.481 32 G N 0.065 108.738 108.800 -0.212 0.000 2.818 32 G HA2 0.987 4.931 3.960 -0.025 0.000 0.286 32 G HA3 0.987 4.931 3.960 -0.025 0.000 0.286 32 G C -1.365 173.492 174.900 -0.072 0.000 1.364 32 G CA -0.508 44.393 45.100 -0.331 0.000 0.938 32 G HN 1.770 nan 8.290 nan 0.000 0.490 33 F N -1.155 118.681 119.950 -0.190 0.000 2.662 33 F HA 0.842 5.352 4.527 -0.027 0.000 0.312 33 F C -0.266 175.481 175.800 -0.088 0.000 1.113 33 F CA -1.249 56.675 58.000 -0.127 0.000 0.951 33 F CB 1.768 40.694 39.000 -0.124 0.000 1.344 33 F HN 0.701 nan 8.300 nan 0.000 0.462 34 S N 1.520 117.309 115.700 0.150 0.000 2.570 34 S HA 0.917 5.372 4.470 -0.025 0.000 0.286 34 S C -1.347 173.369 174.600 0.194 0.000 1.099 34 S CA -0.690 57.567 58.200 0.096 0.000 0.913 34 S CB 2.030 65.269 63.200 0.065 0.000 1.085 34 S HN 1.516 nan 8.310 nan 0.000 0.480 35 L N -1.205 120.123 121.223 0.174 0.000 2.434 35 L HA 0.940 5.264 4.340 -0.025 0.000 0.260 35 L C -0.997 175.963 176.870 0.151 0.000 0.983 35 L CA -0.458 54.478 54.840 0.160 0.000 0.820 35 L CB 1.698 43.864 42.059 0.179 0.000 1.361 35 L HN 0.676 nan 8.230 nan 0.000 0.410 36 T N 1.204 115.842 114.554 0.141 0.000 2.824 36 T HA 0.761 5.096 4.350 -0.025 0.000 0.282 36 T C -0.642 174.141 174.700 0.139 0.000 0.993 36 T CA -0.523 61.684 62.100 0.178 0.000 0.967 36 T CB 1.505 70.513 68.868 0.233 0.000 0.960 36 T HN 0.864 nan 8.240 nan 0.000 0.441 37 S N 1.827 117.604 115.700 0.129 0.000 2.661 37 S HA 0.641 5.096 4.470 -0.025 0.000 0.285 37 S C -1.467 173.173 174.600 0.067 0.000 1.138 37 S CA -0.931 57.317 58.200 0.081 0.000 0.855 37 S CB 1.211 64.449 63.200 0.063 0.000 1.136 37 S HN 0.565 nan 8.310 nan 0.000 0.484 38 K N 2.121 122.545 120.400 0.040 0.000 2.235 38 K HA 0.499 4.804 4.320 -0.025 0.000 0.266 38 K C -0.881 175.722 176.600 0.005 0.000 0.980 38 K CA -0.710 55.591 56.287 0.024 0.000 0.849 38 K CB 1.004 33.515 32.500 0.018 0.000 1.098 38 K HN 0.417 nan 8.250 nan 0.000 0.445 39 I N 2.187 122.757 120.570 0.001 0.000 2.396 39 I HA 0.058 4.213 4.170 -0.025 0.000 0.292 39 I C 0.234 176.341 176.117 -0.018 0.000 0.999 39 I CA -0.627 60.661 61.300 -0.018 0.000 1.310 39 I CB 1.207 39.193 38.000 -0.023 0.000 1.404 39 I HN 0.601 nan 8.210 nan 0.000 0.496 40 D N 6.472 126.855 120.400 -0.028 0.000 2.338 40 D HA 0.161 4.786 4.640 -0.025 0.000 0.255 40 D C 0.693 176.969 176.300 -0.041 0.000 1.237 40 D CA -0.153 53.827 54.000 -0.034 0.000 0.883 40 D CB 0.476 41.257 40.800 -0.032 0.000 1.087 40 D HN 0.472 nan 8.370 nan 0.000 0.485 41 I N 0.716 121.251 120.570 -0.057 0.000 3.889 41 I HA 0.172 4.327 4.170 -0.025 0.000 0.332 41 I C 1.042 177.101 176.117 -0.098 0.000 1.493 41 I CA -0.563 60.700 61.300 -0.062 0.000 1.158 41 I CB 0.281 38.255 38.000 -0.044 0.000 1.117 41 I HN 0.019 nan 8.210 nan 0.000 0.411 42 T N 0.927 115.430 114.554 -0.084 0.000 2.674 42 T HA -0.154 4.181 4.350 -0.025 0.000 0.265 42 T C 1.830 176.495 174.700 -0.058 0.000 1.039 42 T CA 2.526 64.579 62.100 -0.079 0.000 1.150 42 T CB -0.352 68.482 68.868 -0.056 0.000 0.864 42 T HN 0.483 nan 8.240 nan 0.000 0.427 43 T N 2.312 116.842 114.554 -0.041 0.000 2.777 43 T HA -0.003 4.332 4.350 -0.025 0.000 0.266 43 T C 1.915 176.604 174.700 -0.019 0.000 1.040 43 T CA 0.764 62.848 62.100 -0.027 0.000 1.141 43 T CB -0.500 68.355 68.868 -0.021 0.000 0.868 43 T HN 0.102 nan 8.240 nan 0.000 0.444 44 L N 1.579 122.792 121.223 -0.017 0.000 2.079 44 L HA -0.060 4.265 4.340 -0.025 0.000 0.210 44 L C 2.247 179.128 176.870 0.018 0.000 1.081 44 L CA 1.811 56.656 54.840 0.008 0.000 0.752 44 L CB -0.540 41.534 42.059 0.025 0.000 0.896 44 L HN 0.048 nan 8.230 nan 0.000 0.433 45 K N 0.467 120.852 120.400 -0.025 0.000 2.057 45 K HA -0.162 4.143 4.320 -0.025 0.000 0.207 45 K C 2.199 178.788 176.600 -0.018 0.000 1.049 45 K CA 2.497 58.753 56.287 -0.052 0.000 0.931 45 K CB -0.488 31.922 32.500 -0.150 0.000 0.714 45 K HN 0.309 nan 8.250 nan 0.000 0.440 46 K N 0.415 120.804 120.400 -0.020 0.000 2.002 46 K HA -0.046 4.259 4.320 -0.025 0.000 0.209 46 K C 2.337 178.945 176.600 0.013 0.000 1.048 46 K CA 1.997 58.281 56.287 -0.006 0.000 0.930 46 K CB -1.390 31.104 32.500 -0.011 0.000 0.714 46 K HN 0.387 nan 8.250 nan 0.000 0.438 47 S N 1.148 116.861 115.700 0.022 0.000 2.387 47 S HA -0.119 4.335 4.470 -0.025 0.000 0.230 47 S C 2.100 176.744 174.600 0.073 0.000 1.035 47 S CA 1.555 59.782 58.200 0.045 0.000 1.014 47 S CB -0.361 62.867 63.200 0.048 0.000 0.836 47 S HN 0.436 nan 8.310 nan 0.000 0.466 48 L N 1.108 122.379 121.223 0.080 0.000 2.072 48 L HA -0.099 4.226 4.340 -0.025 0.000 0.205 48 L C 2.179 179.092 176.870 0.072 0.000 1.079 48 L CA 1.040 55.950 54.840 0.115 0.000 0.752 48 L CB -0.592 41.552 42.059 0.142 0.000 0.906 48 L HN 0.157 nan 8.230 nan 0.000 0.436 49 D N 0.100 120.525 120.400 0.043 0.000 2.144 49 D HA -0.160 4.465 4.640 -0.025 0.000 0.199 49 D C 1.081 177.388 176.300 0.012 0.000 0.984 49 D CA 1.172 55.185 54.000 0.022 0.000 0.834 49 D CB -0.125 40.679 40.800 0.008 0.000 0.955 49 D HN 0.214 nan 8.370 nan 0.000 0.465 50 D N -0.741 119.668 120.400 0.015 0.000 2.519 50 D HA 0.213 4.838 4.640 -0.025 0.000 0.238 50 D C 0.692 176.983 176.300 -0.015 0.000 1.192 50 D CA 0.114 54.115 54.000 0.001 0.000 0.835 50 D CB 0.024 40.828 40.800 0.006 0.000 0.975 50 D HN 0.283 nan 8.370 nan 0.000 0.490 51 S N -1.270 114.413 115.700 -0.029 0.000 2.790 51 S HA 0.666 5.121 4.470 -0.025 0.000 0.292 51 S C 0.339 174.845 174.600 -0.156 0.000 1.197 51 S CA -0.111 58.015 58.200 -0.122 0.000 0.851 51 S CB 1.502 64.668 63.200 -0.056 0.000 1.217 51 S HN 0.111 nan 8.310 nan 0.000 0.526 52 A N -0.504 122.127 122.820 -0.315 0.000 2.430 52 A HA 0.468 4.773 4.320 -0.025 0.000 0.243 52 A C -0.179 177.322 177.584 -0.138 0.000 1.254 52 A CA -0.479 51.438 52.037 -0.200 0.000 0.914 52 A CB -0.585 18.284 19.000 -0.219 0.000 0.998 52 A HN 0.644 nan 8.150 nan 0.000 0.515 53 Y N 1.037 121.339 120.300 0.004 0.000 2.379 53 Y HA 0.315 4.850 4.550 -0.025 0.000 0.337 53 Y C 0.616 176.532 175.900 0.027 0.000 1.238 53 Y CA -0.287 57.811 58.100 -0.004 0.000 1.405 53 Y CB 0.747 39.189 38.460 -0.031 0.000 1.310 53 Y HN -0.019 nan 8.280 nan 0.000 0.569 54 K N 1.591 122.113 120.400 0.204 0.000 2.166 54 K HA 0.150 4.455 4.320 -0.025 0.000 0.245 54 K C 0.343 177.039 176.600 0.160 0.000 0.967 54 K CA -0.818 55.579 56.287 0.183 0.000 0.863 54 K CB 0.909 33.514 32.500 0.175 0.000 1.107 54 K HN 0.578 nan 8.250 nan 0.000 0.436 55 F N 1.518 121.520 119.950 0.086 0.000 2.043 55 F HA -0.346 4.166 4.527 -0.025 0.000 0.297 55 F C 2.116 177.976 175.800 0.100 0.000 1.118 55 F CA 1.910 59.961 58.000 0.086 0.000 1.202 55 F CB -0.330 38.745 39.000 0.125 0.000 0.965 55 F HN 0.670 nan 8.300 nan 0.000 0.482 56 Y N 1.991 122.229 120.300 -0.104 0.000 2.030 56 Y HA -0.142 4.393 4.550 -0.026 0.000 0.274 56 Y C -0.567 175.116 175.900 -0.362 0.000 1.153 56 Y CA 1.750 59.721 58.100 -0.215 0.000 1.115 56 Y CB -2.244 36.204 38.460 -0.020 0.000 0.969 56 Y HN 0.065 nan 8.280 nan 0.000 0.488 57 P HA -0.183 nan 4.420 nan 0.000 0.216 57 P C 2.085 179.145 177.300 -0.401 0.000 1.153 57 P CA 2.159 64.801 63.100 -0.764 0.000 0.858 57 P CB -0.211 30.857 31.700 -1.052 0.000 0.789 58 V N -0.309 119.412 119.914 -0.322 0.000 2.295 58 V HA -0.238 3.867 4.120 -0.025 0.000 0.246 58 V C 2.713 178.630 176.094 -0.295 0.000 1.049 58 V CA 1.781 63.918 62.300 -0.272 0.000 1.024 58 V CB -1.122 30.562 31.823 -0.232 0.000 0.648 58 V HN 0.034 nan 8.190 nan 0.000 0.447 59 M N -0.845 118.484 119.600 -0.453 0.000 2.117 59 M HA -0.129 4.336 4.480 -0.025 0.000 0.262 59 M C 2.206 178.324 176.300 -0.303 0.000 1.065 59 M CA 1.873 56.933 55.300 -0.401 0.000 1.114 59 M CB -1.018 31.287 32.600 -0.492 0.000 1.361 59 M HN 0.287 nan 8.290 nan 0.000 0.408 60 I N -0.989 119.359 120.570 -0.371 0.000 2.163 60 I HA -0.368 3.787 4.170 -0.025 0.000 0.243 60 I C 2.524 178.429 176.117 -0.352 0.000 1.085 60 I CA 1.608 62.708 61.300 -0.334 0.000 1.347 60 I CB -0.688 37.031 38.000 -0.468 0.000 1.044 60 I HN 0.166 nan 8.210 nan 0.000 0.408 61 Y N 1.742 121.682 120.300 -0.599 0.000 2.097 61 Y HA -0.274 4.262 4.550 -0.025 0.000 0.282 61 Y C 2.323 177.996 175.900 -0.378 0.000 1.152 61 Y CA 1.760 59.402 58.100 -0.763 0.000 1.136 61 Y CB -0.477 37.525 38.460 -0.764 0.000 0.975 61 Y HN 0.007 nan 8.280 nan 0.000 0.498 62 L N -0.493 120.466 121.223 -0.440 0.000 2.046 62 L HA -0.235 4.090 4.340 -0.025 0.000 0.208 62 L C 2.512 179.204 176.870 -0.297 0.000 1.077 62 L CA 1.574 56.181 54.840 -0.388 0.000 0.747 62 L CB -0.658 41.275 42.059 -0.210 0.000 0.896 62 L HN 0.282 nan 8.230 nan 0.000 0.432 63 I N 0.075 120.523 120.570 -0.202 0.000 2.179 63 I HA -0.284 3.871 4.170 -0.025 0.000 0.242 63 I C 2.835 178.896 176.117 -0.094 0.000 1.088 63 I CA 1.249 62.534 61.300 -0.025 0.000 1.357 63 I CB -0.432 37.581 38.000 0.022 0.000 1.051 63 I HN 0.200 nan 8.210 nan 0.000 0.409 64 A N -0.058 122.603 122.820 -0.266 0.000 1.902 64 A HA -0.291 4.014 4.320 -0.025 0.000 0.217 64 A C 2.302 179.508 177.584 -0.630 0.000 1.181 64 A CA 1.877 53.667 52.037 -0.411 0.000 0.623 64 A CB -0.724 18.033 19.000 -0.405 0.000 0.818 64 A HN 0.520 nan 8.150 nan 0.000 0.443 65 Q N -0.525 118.910 119.800 -0.608 0.000 2.050 65 Q HA -0.150 4.175 4.340 -0.025 0.000 0.202 65 Q C 2.213 178.012 176.000 -0.336 0.000 0.980 65 Q CA 1.784 57.278 55.803 -0.516 0.000 0.840 65 Q CB -0.365 28.054 28.738 -0.532 0.000 0.898 65 Q HN 0.600 nan 8.270 nan 0.000 0.424 66 A N -0.133 122.570 122.820 -0.196 0.000 1.902 66 A HA -0.138 4.167 4.320 -0.025 0.000 0.217 66 A C 2.224 179.864 177.584 0.093 0.000 1.181 66 A CA 1.531 53.560 52.037 -0.013 0.000 0.623 66 A CB -0.790 18.275 19.000 0.108 0.000 0.818 66 A HN 0.324 nan 8.150 nan 0.000 0.443 67 V N 1.060 121.015 119.914 0.068 0.000 2.343 67 V HA -0.230 3.875 4.120 -0.025 0.000 0.247 67 V C 2.028 178.049 176.094 -0.121 0.000 1.051 67 V CA 2.019 64.303 62.300 -0.026 0.000 1.036 67 V CB -0.858 30.871 31.823 -0.157 0.000 0.654 67 V HN 0.556 nan 8.190 nan 0.000 0.451 68 N N -0.465 118.075 118.700 -0.267 0.000 2.573 68 N HA -0.122 4.603 4.740 -0.025 0.000 0.187 68 N C 1.708 177.070 175.510 -0.247 0.000 1.107 68 N CA 0.782 53.662 53.050 -0.283 0.000 0.918 68 N CB 0.128 38.328 38.487 -0.479 0.000 0.966 68 N HN 0.477 nan 8.380 nan 0.000 0.448 69 Q N -0.773 118.809 119.800 -0.363 0.000 2.396 69 Q HA 0.211 4.535 4.340 -0.025 0.000 0.209 69 Q C -0.339 175.295 176.000 -0.611 0.000 0.906 69 Q CA 0.175 55.639 55.803 -0.565 0.000 0.927 69 Q CB 0.202 28.353 28.738 -0.979 0.000 1.069 69 Q HN 0.303 nan 8.270 nan 0.000 0.523 70 F N 0.340 120.285 119.950 -0.008 0.000 2.493 70 F HA 0.391 4.902 4.527 -0.025 0.000 0.329 70 F C 0.776 176.561 175.800 -0.026 0.000 1.126 70 F CA -1.133 56.871 58.000 0.007 0.000 0.937 70 F CB 1.961 40.978 39.000 0.028 0.000 1.146 70 F HN -0.006 nan 8.300 nan 0.000 0.442 71 D N 1.207 121.698 120.400 0.152 0.000 2.123 71 D HA -0.179 4.446 4.640 -0.025 0.000 0.196 71 D C 2.109 178.371 176.300 -0.063 0.000 0.992 71 D CA 1.348 55.365 54.000 0.028 0.000 0.833 71 D CB -0.039 40.772 40.800 0.019 0.000 0.954 71 D HN 0.642 nan 8.370 nan 0.000 0.455 72 E N 0.966 121.134 120.200 -0.054 0.000 2.333 72 E HA -0.157 4.178 4.350 -0.025 0.000 0.198 72 E C 1.749 178.265 176.600 -0.140 0.000 1.007 72 E CA 0.508 56.809 56.400 -0.164 0.000 0.845 72 E CB -0.476 29.090 29.700 -0.224 0.000 0.766 72 E HN 0.358 nan 8.360 nan 0.000 0.507 73 L N 0.094 121.276 121.223 -0.068 0.000 2.592 73 L HA 0.217 4.542 4.340 -0.025 0.000 0.227 73 L C 1.506 178.331 176.870 -0.075 0.000 1.127 73 L CA 0.043 54.822 54.840 -0.102 0.000 0.884 73 L CB 0.095 42.083 42.059 -0.119 0.000 1.065 73 L HN -0.065 nan 8.230 nan 0.000 0.457 74 R N -0.390 120.088 120.500 -0.038 0.000 2.690 74 R HA 0.360 4.685 4.340 -0.025 0.000 0.419 74 R C -0.257 176.058 176.300 0.024 0.000 1.090 74 R CA -0.170 55.972 56.100 0.069 0.000 1.064 74 R CB 0.600 30.964 30.300 0.106 0.000 1.391 74 R HN 0.209 nan 8.270 nan 0.000 0.586 75 M N 0.755 120.312 119.600 -0.072 0.000 2.359 75 M HA 0.569 5.034 4.480 -0.025 0.000 0.322 75 M C -0.047 176.262 176.300 0.015 0.000 1.166 75 M CA -0.283 54.931 55.300 -0.143 0.000 1.067 75 M CB 1.780 34.239 32.600 -0.235 0.000 1.523 75 M HN 0.171 nan 8.290 nan 0.000 0.467 76 A N 1.849 124.620 122.820 -0.081 0.000 2.610 76 A HA 0.724 5.028 4.320 -0.025 0.000 0.291 76 A C -1.566 175.956 177.584 -0.103 0.000 1.086 76 A CA -0.766 51.234 52.037 -0.061 0.000 0.677 76 A CB 1.313 20.242 19.000 -0.118 0.000 1.278 76 A HN 0.626 nan 8.150 nan 0.000 0.414 77 I N 1.532 122.021 120.570 -0.135 0.000 2.315 77 I HA 0.480 4.635 4.170 -0.025 0.000 0.291 77 I C 0.329 176.363 176.117 -0.139 0.000 1.006 77 I CA 0.114 61.361 61.300 -0.089 0.000 1.265 77 I CB 0.847 38.802 38.000 -0.076 0.000 1.387 77 I HN 0.841 nan 8.210 nan 0.000 0.475 81 D N 0.272 120.681 120.400 0.015 0.000 3.059 81 D HA -0.210 4.415 4.640 -0.025 0.000 0.220 81 D C -0.014 176.322 176.300 0.060 0.000 1.169 81 D CA 1.227 55.254 54.000 0.045 0.000 0.902 81 D CB -0.585 40.246 40.800 0.052 0.000 1.116 81 D HN 0.464 nan 8.370 nan 0.000 0.417 82 E N -0.559 119.659 120.200 0.029 0.000 2.277 82 E HA 0.552 4.886 4.350 -0.025 0.000 0.266 82 E C -0.839 175.764 176.600 0.005 0.000 0.901 82 E CA -1.275 55.147 56.400 0.036 0.000 0.782 82 E CB 1.992 31.704 29.700 0.020 0.000 1.228 82 E HN 0.017 nan 8.360 nan 0.000 0.424 83 L N 3.875 125.104 121.223 0.009 0.000 2.319 83 L HA 0.406 4.731 4.340 -0.025 0.000 0.280 83 L C -0.660 176.134 176.870 -0.128 0.000 1.099 83 L CA 0.200 55.002 54.840 -0.063 0.000 0.828 83 L CB 0.133 42.075 42.059 -0.194 0.000 1.150 83 L HN 0.474 nan 8.230 nan 0.000 0.442 84 I N 2.641 123.070 120.570 -0.235 0.000 3.108 84 I HA 0.778 4.933 4.170 -0.025 0.000 0.312 84 I C -1.270 174.631 176.117 -0.360 0.000 1.095 84 I CA -1.053 60.083 61.300 -0.273 0.000 1.000 84 I CB 2.302 40.020 38.000 -0.471 0.000 1.229 84 I HN 0.220 nan 8.210 nan 0.000 0.454 85 V N 2.433 122.193 119.914 -0.256 0.000 2.444 85 V HA 0.318 4.423 4.120 -0.025 0.000 0.294 85 V C -1.016 175.012 176.094 -0.111 0.000 1.022 85 V CA -0.276 61.899 62.300 -0.208 0.000 0.850 85 V CB 1.379 33.165 31.823 -0.063 0.000 0.992 85 V HN 0.716 nan 8.190 nan 0.000 0.426 86 W N 2.931 124.242 121.300 0.017 0.000 2.216 86 W HA 0.251 4.894 4.660 -0.028 0.000 0.326 86 W C 1.138 177.682 176.519 0.042 0.000 1.319 86 W CA -0.374 57.004 57.345 0.056 0.000 1.213 86 W CB 0.480 29.940 29.460 -0.000 0.000 1.171 86 W HN 0.606 nan 8.180 nan 0.000 0.557 87 D N 0.697 121.289 120.400 0.320 0.000 2.149 87 D HA -0.128 4.497 4.640 -0.025 0.000 0.198 87 D C 0.715 177.103 176.300 0.147 0.000 0.990 87 D CA 1.459 55.567 54.000 0.179 0.000 0.839 87 D CB 0.165 41.056 40.800 0.151 0.000 0.948 87 D HN 0.149 nan 8.370 nan 0.000 0.460 88 S N -1.318 114.485 115.700 0.171 0.000 2.547 88 S HA 0.519 4.974 4.470 -0.025 0.000 0.270 88 S C -1.542 173.075 174.600 0.028 0.000 1.150 88 S CA -0.828 57.421 58.200 0.081 0.000 0.850 88 S CB 1.291 64.561 63.200 0.116 0.000 1.118 88 S HN -0.033 nan 8.310 nan 0.000 0.461 89 V N 0.791 120.667 119.914 -0.062 0.000 2.769 89 V HA 0.787 4.892 4.120 -0.025 0.000 0.312 89 V C -1.170 174.889 176.094 -0.058 0.000 1.061 89 V CA -0.769 61.451 62.300 -0.134 0.000 0.931 89 V CB 1.869 33.590 31.823 -0.170 0.000 1.010 89 V HN 0.793 nan 8.190 nan 0.000 0.433 90 D N 3.611 124.006 120.400 -0.008 0.000 2.181 90 D HA 0.532 5.157 4.640 -0.025 0.000 0.248 90 D C -2.733 173.655 176.300 0.148 0.000 1.020 90 D CA -1.429 52.650 54.000 0.132 0.000 0.891 90 D CB 2.168 43.053 40.800 0.141 0.000 1.187 90 D HN 0.545 nan 8.370 nan 0.000 0.443 91 P HA 0.065 nan 4.420 nan 0.000 0.271 91 P C -0.823 176.681 177.300 0.340 0.000 1.216 91 P CA -0.243 63.024 63.100 0.280 0.000 0.771 91 P CB 0.781 32.684 31.700 0.338 0.000 0.864 92 Q N 3.395 123.355 119.800 0.268 0.000 2.333 92 Q HA 0.526 4.851 4.340 -0.025 0.000 0.265 92 Q C -1.331 174.789 176.000 0.200 0.000 0.989 92 Q CA -0.716 55.167 55.803 0.134 0.000 0.842 92 Q CB 0.435 29.221 28.738 0.079 0.000 1.262 92 Q HN 0.427 nan 8.270 nan 0.000 0.451 93 F N -0.332 119.714 119.950 0.159 0.000 2.611 93 F HA 0.730 5.242 4.527 -0.025 0.000 0.324 93 F C -0.368 175.572 175.800 0.233 0.000 1.061 93 F CA -1.144 56.965 58.000 0.182 0.000 0.954 93 F CB 1.043 40.112 39.000 0.116 0.000 1.301 93 F HN 0.341 nan 8.300 nan 0.000 0.482 94 T N -0.233 114.587 114.554 0.444 0.000 2.882 94 T HA 0.725 5.059 4.350 -0.025 0.000 0.287 94 T C -0.828 174.175 174.700 0.504 0.000 0.992 94 T CA -0.648 61.666 62.100 0.356 0.000 1.076 94 T CB 1.438 70.410 68.868 0.174 0.000 0.961 94 T HN 0.664 nan 8.240 nan 0.000 0.490 95 V N 3.268 123.397 119.914 0.359 0.000 2.588 95 V HA 0.539 4.644 4.120 -0.025 0.000 0.304 95 V C -0.891 175.303 176.094 0.166 0.000 1.042 95 V CA -1.018 61.458 62.300 0.295 0.000 0.877 95 V CB 1.660 33.600 31.823 0.195 0.000 0.996 95 V HN 0.933 nan 8.190 nan 0.000 0.425 96 F N 4.291 124.263 119.950 0.037 0.000 2.404 96 F HA 0.567 5.079 4.527 -0.026 0.000 0.339 96 F C 0.188 175.943 175.800 -0.075 0.000 1.105 96 F CA -0.414 57.631 58.000 0.076 0.000 1.087 96 F CB 0.878 40.062 39.000 0.307 0.000 1.143 96 F HN 0.495 nan 8.300 nan 0.000 0.491 97 H N 4.541 123.352 119.070 -0.432 0.000 2.581 97 H HA 0.115 4.656 4.556 -0.026 0.000 0.308 97 H C 0.828 175.766 175.328 -0.650 0.000 1.040 97 H CA -0.052 55.791 56.048 -0.341 0.000 1.231 97 H CB 1.845 31.474 29.762 -0.222 0.000 1.396 97 H HN 0.705 nan 8.280 nan 0.000 0.467 98 Q N 3.067 122.749 119.800 -0.196 0.000 2.124 98 Q HA -0.139 4.186 4.340 -0.025 0.000 0.202 98 Q C 1.202 177.145 176.000 -0.096 0.000 0.977 98 Q CA 2.036 57.774 55.803 -0.107 0.000 0.850 98 Q CB 0.189 28.999 28.738 0.121 0.000 0.901 98 Q HN 0.719 nan 8.270 nan 0.000 0.429 99 E N 0.139 120.304 120.200 -0.060 0.000 2.051 99 E HA -0.111 4.224 4.350 -0.025 0.000 0.192 99 E C 2.082 178.637 176.600 -0.075 0.000 0.991 99 E CA 2.010 58.383 56.400 -0.045 0.000 0.799 99 E CB -0.456 29.223 29.700 -0.036 0.000 0.748 99 E HN 0.755 nan 8.360 nan 0.000 0.449 100 T N -2.630 111.856 114.554 -0.113 0.000 3.040 100 T HA 0.187 4.522 4.350 -0.025 0.000 0.250 100 T C 0.133 174.762 174.700 -0.118 0.000 1.058 100 T CA 0.073 62.112 62.100 -0.102 0.000 0.988 100 T CB -0.101 68.703 68.868 -0.107 0.000 0.993 100 T HN 0.136 nan 8.240 nan 0.000 0.519 101 E N 1.677 121.727 120.200 -0.250 0.000 2.389 101 E HA -0.165 4.170 4.350 -0.025 0.000 0.243 101 E C -0.152 176.393 176.600 -0.092 0.000 1.154 101 E CA 0.642 56.878 56.400 -0.273 0.000 0.723 101 E CB -2.130 27.577 29.700 0.011 0.000 1.261 101 E HN 0.868 nan 8.360 nan 0.000 0.390 102 T N -2.301 112.161 114.554 -0.153 0.000 2.907 102 T HA 0.776 5.111 4.350 -0.025 0.000 0.290 102 T C -0.248 174.570 174.700 0.197 0.000 1.066 102 T CA -0.991 61.155 62.100 0.076 0.000 1.012 102 T CB 1.706 70.568 68.868 -0.010 0.000 1.184 102 T HN 0.262 nan 8.240 nan 0.000 0.522 103 F N -0.827 119.208 119.950 0.142 0.000 2.618 103 F HA 0.919 5.430 4.527 -0.027 0.000 0.332 103 F C -0.576 175.259 175.800 0.058 0.000 1.061 103 F CA -1.015 57.053 58.000 0.114 0.000 0.974 103 F CB 1.576 40.703 39.000 0.213 0.000 1.310 103 F HN 0.654 nan 8.300 nan 0.000 0.491 104 S N 0.124 115.894 115.700 0.116 0.000 2.599 104 S HA 0.858 5.313 4.470 -0.025 0.000 0.287 104 S C -1.124 173.516 174.600 0.067 0.000 1.105 104 S CA -0.640 57.540 58.200 -0.034 0.000 0.899 104 S CB 1.750 65.012 63.200 0.104 0.000 1.100 104 S HN 1.000 nan 8.310 nan 0.000 0.482 105 A N 1.942 124.700 122.820 -0.104 0.000 2.318 105 A HA 0.849 5.154 4.320 -0.025 0.000 0.324 105 A C -1.025 176.443 177.584 -0.193 0.000 1.170 105 A CA -0.526 51.471 52.037 -0.067 0.000 0.810 105 A CB 0.346 19.343 19.000 -0.006 0.000 1.198 105 A HN 0.724 nan 8.150 nan 0.000 0.484 106 L N 1.468 122.419 121.223 -0.452 0.000 2.333 106 L HA 0.757 5.082 4.340 -0.025 0.000 0.263 106 L C 0.254 176.709 176.870 -0.692 0.000 1.014 106 L CA -0.701 53.799 54.840 -0.566 0.000 0.820 106 L CB 2.556 44.252 42.059 -0.606 0.000 1.352 106 L HN 0.866 nan 8.230 nan 0.000 0.421 107 S N -0.249 115.268 115.700 -0.305 0.000 2.570 107 S HA 0.837 5.292 4.470 -0.025 0.000 0.286 107 S C -0.761 173.918 174.600 0.132 0.000 1.099 107 S CA -0.794 57.378 58.200 -0.046 0.000 0.913 107 S CB 1.919 65.124 63.200 0.008 0.000 1.085 107 S HN 0.873 nan 8.310 nan 0.000 0.480 108 C N -1.038 118.451 119.300 0.316 0.000 3.086 108 C HA 0.845 5.290 4.460 -0.025 0.000 0.311 108 C C -3.301 171.846 174.990 0.263 0.000 1.260 108 C CA -2.042 57.117 59.018 0.235 0.000 1.426 108 C CB 0.684 28.546 27.740 0.203 0.000 1.826 108 C HN 0.671 nan 8.230 nan 0.000 0.474 109 P HA 0.137 nan 4.420 nan 0.000 0.268 109 P C -0.982 176.525 177.300 0.345 0.000 1.204 109 P CA 0.392 63.619 63.100 0.213 0.000 0.768 109 P CB 0.090 31.865 31.700 0.126 0.000 0.842 110 Y N 3.077 123.535 120.300 0.264 0.000 2.326 110 Y HA 0.433 4.969 4.550 -0.024 0.000 0.333 110 Y C 0.325 176.382 175.900 0.263 0.000 1.240 110 Y CA 0.155 58.441 58.100 0.310 0.000 1.365 110 Y CB 0.748 39.277 38.460 0.116 0.000 1.289 110 Y HN 0.344 nan 8.280 nan 0.000 0.548 111 S N 2.042 117.265 115.700 -0.794 0.000 2.536 111 S HA 0.324 4.778 4.470 -0.025 0.000 0.271 111 S C 0.122 174.254 174.600 -0.780 0.000 1.134 111 S CA -0.183 57.711 58.200 -0.511 0.000 0.897 111 S CB 0.848 63.980 63.200 -0.113 0.000 1.094 111 S HN 0.884 nan 8.310 nan 0.000 0.473 112 S N 1.646 117.116 115.700 -0.382 0.000 2.561 112 S HA 0.051 4.506 4.470 -0.025 0.000 0.225 112 S C 0.302 174.917 174.600 0.025 0.000 0.977 112 S CA 0.469 58.608 58.200 -0.103 0.000 0.926 112 S CB -0.440 62.782 63.200 0.038 0.000 0.769 112 S HN 0.758 nan 8.310 nan 0.000 0.533 113 D N 1.319 121.691 120.400 -0.047 0.000 2.347 113 D HA 0.235 4.860 4.640 -0.025 0.000 0.235 113 D C 0.805 177.013 176.300 -0.153 0.000 1.149 113 D CA -0.593 53.372 54.000 -0.058 0.000 0.850 113 D CB 0.499 41.275 40.800 -0.040 0.000 1.061 113 D HN 0.198 nan 8.370 nan 0.000 0.487 114 I N 3.389 123.757 120.570 -0.336 0.000 2.248 114 I HA -0.271 3.884 4.170 -0.025 0.000 0.248 114 I C 1.118 177.044 176.117 -0.318 0.000 1.107 114 I CA 1.357 62.215 61.300 -0.737 0.000 1.373 114 I CB 0.293 37.715 38.000 -0.962 0.000 1.055 114 I HN 0.401 nan 8.210 nan 0.000 0.418 115 D N -0.037 120.288 120.400 -0.125 0.000 2.117 115 D HA -0.229 4.396 4.640 -0.025 0.000 0.198 115 D C 2.032 178.326 176.300 -0.010 0.000 0.982 115 D CA 1.107 55.107 54.000 -0.001 0.000 0.828 115 D CB -0.211 40.611 40.800 0.036 0.000 0.967 115 D HN 0.366 nan 8.370 nan 0.000 0.464 116 Q N 0.223 120.010 119.800 -0.023 0.000 2.124 116 Q HA -0.140 4.185 4.340 -0.025 0.000 0.202 116 Q C 1.894 177.884 176.000 -0.016 0.000 0.977 116 Q CA 0.953 56.747 55.803 -0.015 0.000 0.850 116 Q CB -0.632 28.098 28.738 -0.014 0.000 0.901 116 Q HN 0.274 nan 8.270 nan 0.000 0.429 117 F N -0.240 119.633 119.950 -0.130 0.000 2.102 117 F HA -0.208 4.304 4.527 -0.026 0.000 0.298 117 F C 1.703 177.483 175.800 -0.034 0.000 1.105 117 F CA 1.511 59.455 58.000 -0.094 0.000 1.239 117 F CB -0.198 38.722 39.000 -0.133 0.000 0.991 117 F HN 0.090 nan 8.300 nan 0.000 0.474 118 M N -0.203 119.359 119.600 -0.064 0.000 2.149 118 M HA -0.174 4.291 4.480 -0.025 0.000 0.261 118 M C 2.249 178.526 176.300 -0.039 0.000 1.064 118 M CA 1.177 56.448 55.300 -0.048 0.000 1.102 118 M CB -1.555 31.092 32.600 0.078 0.000 1.369 118 M HN 0.111 nan 8.290 nan 0.000 0.408 119 V N 1.197 121.084 119.914 -0.044 0.000 2.307 119 V HA -0.262 3.843 4.120 -0.025 0.000 0.245 119 V C 2.178 178.233 176.094 -0.066 0.000 1.045 119 V CA 1.643 63.925 62.300 -0.030 0.000 1.024 119 V CB -0.845 30.967 31.823 -0.019 0.000 0.651 119 V HN 0.417 nan 8.190 nan 0.000 0.449 120 N N -0.459 118.163 118.700 -0.130 0.000 2.104 120 N HA -0.224 4.501 4.740 -0.025 0.000 0.190 120 N C 1.718 177.149 175.510 -0.131 0.000 1.024 120 N CA 1.986 54.957 53.050 -0.132 0.000 0.853 120 N CB -0.611 37.767 38.487 -0.182 0.000 1.008 120 N HN 0.668 nan 8.380 nan 0.000 0.424 121 Y N 1.559 121.622 120.300 -0.395 0.000 2.114 121 Y HA -0.103 4.432 4.550 -0.026 0.000 0.284 121 Y C 2.192 178.044 175.900 -0.079 0.000 1.143 121 Y CA 1.473 59.399 58.100 -0.291 0.000 1.135 121 Y CB -0.497 37.650 38.460 -0.521 0.000 0.980 121 Y HN -0.034 nan 8.280 nan 0.000 0.499 122 L N -0.414 120.794 121.223 -0.024 0.000 2.083 122 L HA -0.222 4.102 4.340 -0.025 0.000 0.209 122 L C 2.858 179.684 176.870 -0.073 0.000 1.083 122 L CA 1.592 56.404 54.840 -0.046 0.000 0.752 122 L CB -0.874 41.217 42.059 0.053 0.000 0.899 122 L HN 0.348 nan 8.230 nan 0.000 0.433 123 S N -0.178 115.490 115.700 -0.054 0.000 2.355 123 S HA -0.139 4.316 4.470 -0.025 0.000 0.222 123 S C 1.985 176.563 174.600 -0.036 0.000 1.031 123 S CA 1.411 59.586 58.200 -0.042 0.000 0.993 123 S CB -0.274 62.908 63.200 -0.029 0.000 0.859 123 S HN 0.165 nan 8.310 nan 0.000 0.453 124 V N 2.575 122.484 119.914 -0.009 0.000 2.343 124 V HA -0.154 3.951 4.120 -0.025 0.000 0.247 124 V C 2.730 178.883 176.094 0.097 0.000 1.051 124 V CA 1.864 64.228 62.300 0.106 0.000 1.036 124 V CB -0.693 31.228 31.823 0.164 0.000 0.654 124 V HN 0.514 nan 8.190 nan 0.000 0.451 125 M N -0.008 119.557 119.600 -0.058 0.000 2.086 125 M HA -0.159 4.306 4.480 -0.025 0.000 0.261 125 M C 2.525 178.825 176.300 -0.001 0.000 1.067 125 M CA 2.399 57.667 55.300 -0.055 0.000 1.116 125 M CB -1.369 31.088 32.600 -0.237 0.000 1.348 125 M HN 0.625 nan 8.290 nan 0.000 0.407 126 E N 0.807 120.984 120.200 -0.038 0.000 2.021 126 E HA -0.257 4.078 4.350 -0.025 0.000 0.200 126 E C 2.126 178.678 176.600 -0.080 0.000 1.015 126 E CA 2.147 58.522 56.400 -0.041 0.000 0.824 126 E CB -1.007 nan 29.700 nan 0.000 0.762 126 E HN 0.582 nan 8.360 nan 0.000 0.454 127 R N -1.631 118.771 120.500 -0.164 0.000 2.120 127 R HA -0.093 4.232 4.340 -0.025 0.000 0.234 127 R C 0.960 176.979 176.300 -0.468 0.000 1.123 127 R CA 1.764 57.634 56.100 -0.384 0.000 0.975 127 R CB -0.161 29.783 30.300 -0.593 0.000 0.866 127 R HN 0.589 nan 8.270 nan 0.000 0.446 128 Y N -0.247 120.060 120.300 0.012 0.000 2.682 128 Y HA 0.170 4.705 4.550 -0.024 0.000 0.251 128 Y C 1.090 177.034 175.900 0.075 0.000 1.172 128 Y CA -0.553 57.565 58.100 0.031 0.000 1.186 128 Y CB 0.546 39.023 38.460 0.029 0.000 1.216 128 Y HN 0.024 nan 8.280 nan 0.000 0.540 129 K N -1.014 119.495 120.400 0.181 0.000 2.152 129 K HA -0.105 4.200 4.320 -0.025 0.000 0.206 129 K C 1.191 177.911 176.600 0.200 0.000 1.048 129 K CA 1.973 58.378 56.287 0.197 0.000 0.933 129 K CB -0.316 32.262 32.500 0.129 0.000 0.721 129 K HN 0.022 nan 8.250 nan 0.000 0.447 130 S N 0.594 116.351 115.700 0.095 0.000 2.556 130 S HA 0.007 4.462 4.470 -0.025 0.000 0.216 130 S C -0.138 174.405 174.600 -0.095 0.000 0.970 130 S CA -0.289 57.907 58.200 -0.006 0.000 0.912 130 S CB 0.045 63.237 63.200 -0.012 0.000 0.790 130 S HN 0.310 nan 8.310 nan 0.000 0.504 131 D N 2.554 122.950 120.400 -0.006 0.000 2.316 131 D HA 0.122 4.747 4.640 -0.025 0.000 0.245 131 D C 0.968 177.160 176.300 -0.180 0.000 1.171 131 D CA 0.124 54.107 54.000 -0.028 0.000 0.856 131 D CB 1.314 42.206 40.800 0.154 0.000 1.090 131 D HN 0.203 nan 8.370 nan 0.000 0.476 132 T N 0.504 114.893 114.554 -0.274 0.000 3.144 132 T HA 0.130 4.465 4.350 -0.025 0.000 0.249 132 T C 0.887 175.493 174.700 -0.157 0.000 1.089 132 T CA -0.207 61.703 62.100 -0.317 0.000 0.989 132 T CB 0.100 68.763 68.868 -0.342 0.000 0.992 132 T HN 0.163 nan 8.240 nan 0.000 0.540 133 K N 0.506 120.841 120.400 -0.109 0.000 2.336 133 K HA 0.200 4.505 4.320 -0.025 0.000 0.262 133 K C 1.081 177.572 176.600 -0.181 0.000 0.992 133 K CA -0.447 55.773 56.287 -0.111 0.000 0.927 133 K CB 0.628 33.093 32.500 -0.059 0.000 0.956 133 K HN 0.014 nan 8.250 nan 0.000 0.495 134 L N 2.007 123.065 121.223 -0.275 0.000 2.056 134 L HA -0.033 4.292 4.340 -0.025 0.000 0.207 134 L C 0.101 176.558 176.870 -0.688 0.000 1.078 134 L CA 1.783 56.288 54.840 -0.559 0.000 0.749 134 L CB 0.077 41.744 42.059 -0.653 0.000 0.901 134 L HN 0.477 nan 8.230 nan 0.000 0.433 135 F N -0.369 119.506 119.950 -0.125 0.000 2.453 135 F HA 0.386 4.896 4.527 -0.028 0.000 0.358 135 F C -1.611 174.084 175.800 -0.175 0.000 1.129 135 F CA -1.680 56.231 58.000 -0.148 0.000 1.200 135 F CB 0.428 39.349 39.000 -0.133 0.000 1.431 135 F HN -0.090 nan 8.300 nan 0.000 0.503 136 P HA -0.180 nan 4.420 nan 0.000 0.218 136 P C 1.088 178.209 177.300 -0.298 0.000 1.148 136 P CA 1.514 64.492 63.100 -0.203 0.000 0.822 136 P CB 0.213 31.695 31.700 -0.365 0.000 0.784 137 Q N -1.444 118.129 119.800 -0.379 0.000 2.451 137 Q HA 0.247 4.572 4.340 -0.025 0.000 0.206 137 Q C 1.147 177.094 176.000 -0.089 0.000 0.947 137 Q CA 0.482 56.127 55.803 -0.264 0.000 0.937 137 Q CB -0.014 28.563 28.738 -0.269 0.000 1.025 137 Q HN 0.204 nan 8.270 nan 0.000 0.511 138 G N 0.159 108.932 108.800 -0.046 0.000 2.466 138 G HA2 -0.252 3.692 3.960 -0.025 0.000 0.218 138 G HA3 -0.252 3.692 3.960 -0.025 0.000 0.218 138 G C -0.400 174.425 174.900 -0.126 0.000 1.237 138 G CA -0.537 44.535 45.100 -0.048 0.000 0.954 138 G HN 0.076 nan 8.290 nan 0.000 0.580 139 V N 1.279 121.103 119.914 -0.150 0.000 2.763 139 V HA 0.396 4.501 4.120 -0.025 0.000 0.306 139 V C 1.354 177.303 176.094 -0.242 0.000 1.059 139 V CA 0.766 62.925 62.300 -0.235 0.000 1.138 139 V CB 0.990 32.716 31.823 -0.162 0.000 0.940 139 V HN 0.901 nan 8.190 nan 0.000 0.489 140 T N 6.367 120.711 114.554 -0.351 0.000 2.901 140 T HA 0.256 4.591 4.350 -0.025 0.000 0.301 140 T C -2.097 172.490 174.700 -0.189 0.000 1.012 140 T CA -0.517 61.406 62.100 -0.296 0.000 1.135 140 T CB 0.703 69.294 68.868 -0.462 0.000 0.936 140 T HN 0.630 nan 8.240 nan 0.000 0.539 141 P HA 0.127 nan 4.420 nan 0.000 0.266 141 P C 0.661 177.924 177.300 -0.060 0.000 1.195 141 P CA -0.039 63.006 63.100 -0.092 0.000 0.768 141 P CB 0.631 32.285 31.700 -0.078 0.000 0.838 142 E N 1.339 121.467 120.200 -0.119 0.000 2.153 142 E HA -0.140 4.195 4.350 -0.025 0.000 0.194 142 E C 0.514 176.843 176.600 -0.452 0.000 0.988 142 E CA 0.844 57.192 56.400 -0.086 0.000 0.811 142 E CB -0.184 29.491 29.700 -0.043 0.000 0.746 142 E HN 0.552 nan 8.360 nan 0.000 0.466 143 N N 1.950 120.047 118.700 -1.006 0.000 3.034 143 N HA -0.029 4.696 4.740 -0.025 0.000 0.265 143 N C -0.621 174.547 175.510 -0.569 0.000 1.166 143 N CA 0.057 52.203 53.050 -1.506 0.000 1.081 143 N CB -0.160 37.350 38.487 -1.628 0.000 1.378 143 N HN 0.215 nan 8.380 nan 0.000 0.520 144 H N 0.169 119.022 119.070 -0.363 0.000 2.907 144 H HA 0.692 5.232 4.556 -0.027 0.000 0.361 144 H C -0.748 174.529 175.328 -0.085 0.000 1.194 144 H CA -1.141 54.816 56.048 -0.151 0.000 1.152 144 H CB 1.755 31.475 29.762 -0.071 0.000 1.867 144 H HN 0.283 nan 8.280 nan 0.000 0.561 145 L N -0.190 121.044 121.223 0.018 0.000 2.371 145 L HA 0.641 4.966 4.340 -0.025 0.000 0.262 145 L C -1.403 175.577 176.870 0.183 0.000 1.006 145 L CA -0.954 53.892 54.840 0.010 0.000 0.818 145 L CB 2.301 44.320 42.059 -0.067 0.000 1.354 145 L HN 0.474 nan 8.230 nan 0.000 0.415 146 N N 1.980 120.790 118.700 0.183 0.000 2.400 146 N HA 0.761 5.486 4.740 -0.025 0.000 0.288 146 N C -1.292 174.315 175.510 0.163 0.000 1.024 146 N CA -0.301 52.872 53.050 0.205 0.000 0.894 146 N CB 1.843 40.452 38.487 0.202 0.000 1.173 146 N HN 0.563 nan 8.380 nan 0.000 0.487 147 I N 0.559 121.248 120.570 0.198 0.000 2.582 147 I HA 0.483 4.638 4.170 -0.025 0.000 0.292 147 I C -0.423 175.843 176.117 0.248 0.000 1.066 147 I CA -0.574 60.846 61.300 0.201 0.000 1.053 147 I CB 2.038 40.152 38.000 0.190 0.000 1.241 147 I HN 0.364 nan 8.210 nan 0.000 0.421 148 S N 3.408 119.234 115.700 0.210 0.000 2.618 148 S HA 0.938 5.393 4.470 -0.025 0.000 0.277 148 S C -1.605 173.064 174.600 0.115 0.000 1.138 148 S CA -0.411 57.898 58.200 0.181 0.000 0.844 148 S CB 2.026 65.274 63.200 0.080 0.000 1.127 148 S HN 0.780 nan 8.310 nan 0.000 0.474 149 A N 1.764 124.585 122.820 0.002 0.000 2.486 149 A HA 0.802 5.107 4.320 -0.025 0.000 0.300 149 A C -1.954 175.425 177.584 -0.340 0.000 1.048 149 A CA -0.477 51.456 52.037 -0.173 0.000 0.696 149 A CB 1.274 20.070 19.000 -0.339 0.000 1.278 149 A HN 0.628 nan 8.150 nan 0.000 0.405 150 L N 3.385 124.402 121.223 -0.343 0.000 2.502 150 L HA 0.402 4.727 4.340 -0.025 0.000 0.247 150 L C -1.733 174.782 176.870 -0.591 0.000 1.180 150 L CA -0.937 53.681 54.840 -0.371 0.000 0.956 150 L CB 1.677 43.791 42.059 0.092 0.000 1.282 150 L HN 0.532 nan 8.230 nan 0.000 0.470 151 P HA -0.087 nan 4.420 nan 0.000 0.236 151 P C 0.907 177.780 177.300 -0.713 0.000 1.177 151 P CA 0.783 63.350 63.100 -0.888 0.000 0.773 151 P CB 0.132 31.254 31.700 -0.964 0.000 0.878 152 W N -0.191 120.988 121.300 -0.201 0.000 2.905 152 W HA 0.314 4.958 4.660 -0.027 0.000 0.251 152 W C 0.548 176.993 176.519 -0.123 0.000 1.305 152 W CA 0.150 57.397 57.345 -0.164 0.000 1.465 152 W CB 0.087 29.447 29.460 -0.165 0.000 1.122 152 W HN -0.232 nan 8.180 nan 0.000 0.659 153 V N 1.164 121.112 119.914 0.057 0.000 3.048 153 V HA 0.294 4.398 4.120 -0.025 0.000 0.303 153 V C -0.555 175.508 176.094 -0.052 0.000 1.214 153 V CA -0.984 61.344 62.300 0.047 0.000 0.984 153 V CB 2.188 34.100 31.823 0.149 0.000 1.054 153 V HN -0.063 nan 8.190 nan 0.000 0.430 154 N N 3.911 122.574 118.700 -0.061 0.000 2.509 154 N HA 0.527 5.252 4.740 -0.025 0.000 0.287 154 N C -1.300 174.212 175.510 0.003 0.000 1.121 154 N CA -0.042 52.925 53.050 -0.137 0.000 0.977 154 N CB 1.580 40.009 38.487 -0.096 0.000 1.167 154 N HN 0.574 nan 8.380 nan 0.000 0.476 155 F N 0.181 120.148 119.950 0.029 0.000 2.629 155 F HA 0.517 5.031 4.527 -0.022 0.000 0.316 155 F C -0.017 175.812 175.800 0.048 0.000 1.081 155 F CA -1.166 56.865 58.000 0.052 0.000 0.954 155 F CB 0.874 39.934 39.000 0.100 0.000 1.337 155 F HN 0.265 nan 8.300 nan 0.000 0.474 156 D N 0.108 120.743 120.400 0.392 0.000 2.423 156 D HA 0.108 4.733 4.640 -0.025 0.000 0.208 156 D C 0.071 176.549 176.300 0.296 0.000 1.068 156 D CA 0.932 55.093 54.000 0.268 0.000 0.860 156 D CB 0.906 41.790 40.800 0.140 0.000 0.992 156 D HN 0.537 nan 8.370 nan 0.000 0.504 157 S N -0.469 115.389 115.700 0.263 0.000 2.550 157 S HA 0.644 5.099 4.470 -0.025 0.000 0.270 157 S C -1.454 172.982 174.600 -0.274 0.000 1.145 157 S CA -0.854 57.378 58.200 0.053 0.000 0.852 157 S CB 2.307 65.505 63.200 -0.004 0.000 1.119 157 S HN -0.005 nan 8.310 nan 0.000 0.465 158 F N 2.088 121.758 119.950 -0.467 0.000 2.608 158 F HA 0.653 5.165 4.527 -0.024 0.000 0.309 158 F C -1.140 174.421 175.800 -0.399 0.000 1.103 158 F CA -0.325 57.258 58.000 -0.694 0.000 0.954 158 F CB 1.873 40.181 39.000 -1.153 0.000 1.267 158 F HN 0.934 nan 8.300 nan 0.000 0.444 159 N N 4.637 122.806 118.700 -0.885 0.000 2.308 159 N HA 0.360 5.085 4.740 -0.025 0.000 0.283 159 N C -2.003 173.140 175.510 -0.613 0.000 1.105 159 N CA -0.331 52.465 53.050 -0.423 0.000 0.840 159 N CB 1.647 39.983 38.487 -0.252 0.000 1.633 159 N HN 0.477 nan 8.380 nan 0.000 0.476 160 F N 1.413 121.308 119.950 -0.090 0.000 2.404 160 F HA 0.350 4.860 4.527 -0.029 0.000 0.345 160 F C 0.433 176.201 175.800 -0.053 0.000 1.110 160 F CA -0.525 57.449 58.000 -0.043 0.000 1.130 160 F CB 0.927 39.972 39.000 0.076 0.000 1.129 160 F HN 0.351 nan 8.300 nan 0.000 0.500 161 N N 2.620 121.396 118.700 0.127 0.000 2.485 161 N HA 0.409 5.134 4.740 -0.025 0.000 0.243 161 N C -1.388 174.213 175.510 0.152 0.000 0.987 161 N CA -0.372 52.736 53.050 0.096 0.000 0.940 161 N CB 1.378 39.885 38.487 0.033 0.000 1.122 161 N HN 0.177 nan 8.380 nan 0.000 0.509 162 V N 1.912 121.935 119.914 0.180 0.000 2.398 162 V HA 0.364 4.469 4.120 -0.025 0.000 0.286 162 V C 1.044 177.268 176.094 0.216 0.000 1.026 162 V CA -0.481 61.937 62.300 0.197 0.000 0.868 162 V CB 1.345 33.301 31.823 0.222 0.000 0.982 162 V HN 0.795 nan 8.190 nan 0.000 0.443 163 A N 3.809 126.710 122.820 0.135 0.000 2.015 163 A HA 0.135 4.440 4.320 -0.025 0.000 0.219 163 A C 1.114 178.732 177.584 0.056 0.000 1.163 163 A CA 1.623 53.714 52.037 0.089 0.000 0.646 163 A CB -0.580 18.451 19.000 0.052 0.000 0.806 163 A HN 1.223 nan 8.150 nan 0.000 0.448 164 N N -0.850 117.886 118.700 0.060 0.000 2.519 164 N HA 0.491 5.216 4.740 -0.025 0.000 0.291 164 N C -0.471 175.063 175.510 0.040 0.000 1.107 164 N CA -0.076 52.948 53.050 -0.043 0.000 0.904 164 N CB 0.308 38.770 38.487 -0.043 0.000 1.500 164 N HN 0.629 nan 8.380 nan 0.000 0.510 165 F N -0.829 119.159 119.950 0.065 0.000 2.735 165 F HA 0.399 4.929 4.527 0.005 0.000 0.308 165 F C 0.451 176.371 175.800 0.201 0.000 1.112 165 F CA -0.498 57.574 58.000 0.121 0.000 1.235 165 F CB -0.562 38.521 39.000 0.138 0.000 1.027 165 F HN 0.270 nan 8.300 nan 0.000 0.528 166 T N 2.394 116.905 114.554 -0.073 0.000 2.819 166 T HA -0.093 4.242 4.350 -0.025 0.000 0.282 166 T C 0.291 175.042 174.700 0.086 0.000 1.013 166 T CA 1.168 63.286 62.100 0.029 0.000 1.159 166 T CB -0.171 68.672 68.868 -0.041 0.000 1.007 166 T HN 0.431 nan 8.240 nan 0.000 0.514 167 D N 0.217 120.620 120.400 0.005 0.000 2.983 167 D HA -0.195 4.430 4.640 -0.025 0.000 0.225 167 D C -0.458 175.412 176.300 -0.717 0.000 1.174 167 D CA 1.048 54.724 54.000 -0.541 0.000 0.831 167 D CB -1.483 39.089 40.800 -0.379 0.000 1.104 167 D HN 0.737 nan 8.370 nan 0.000 0.421 168 Y N 0.260 120.415 120.300 -0.241 0.000 2.385 168 Y HA 0.379 4.914 4.550 -0.025 0.000 0.341 168 Y C 0.025 176.008 175.900 0.139 0.000 0.965 168 Y CA -0.916 57.134 58.100 -0.084 0.000 1.180 168 Y CB 0.143 38.671 38.460 0.113 0.000 1.139 168 Y HN -0.208 nan 8.280 nan 0.000 0.502 169 F N 3.528 123.271 119.950 -0.344 0.000 2.678 169 F HA 0.450 4.962 4.527 -0.026 0.000 0.305 169 F C 1.182 176.743 175.800 -0.398 0.000 1.090 169 F CA -0.501 57.341 58.000 -0.264 0.000 1.272 169 F CB -0.702 38.193 39.000 -0.174 0.000 1.060 169 F HN 0.551 nan 8.300 nan 0.000 0.576 170 A N 2.814 125.259 122.820 -0.625 0.000 2.401 170 A HA 0.474 4.779 4.320 -0.025 0.000 0.259 170 A C -2.128 175.309 177.584 -0.245 0.000 1.103 170 A CA -1.178 50.586 52.037 -0.456 0.000 0.789 170 A CB -0.427 18.170 19.000 -0.672 0.000 1.035 170 A HN -0.098 nan 8.150 nan 0.000 0.491 171 P HA 0.295 nan 4.420 nan 0.000 0.272 171 P C -0.802 176.479 177.300 -0.031 0.000 1.223 171 P CA 0.225 63.244 63.100 -0.134 0.000 0.784 171 P CB 0.567 32.115 31.700 -0.253 0.000 0.923 172 I N 2.914 123.494 120.570 0.017 0.000 2.382 172 I HA 0.374 4.529 4.170 -0.025 0.000 0.286 172 I C 0.105 176.290 176.117 0.113 0.000 1.002 172 I CA -0.589 60.772 61.300 0.102 0.000 1.135 172 I CB 1.024 39.109 38.000 0.143 0.000 1.288 172 I HN 0.126 nan 8.210 nan 0.000 0.448 173 I N 5.451 126.094 120.570 0.121 0.000 2.465 173 I HA 0.426 4.581 4.170 -0.025 0.000 0.291 173 I C -0.359 175.845 176.117 0.145 0.000 1.014 173 I CA -0.082 61.300 61.300 0.136 0.000 1.093 173 I CB 2.271 40.345 38.000 0.123 0.000 1.267 173 I HN 0.445 nan 8.210 nan 0.000 0.431 174 T N 6.770 121.400 114.554 0.127 0.000 2.848 174 T HA 0.651 4.986 4.350 -0.025 0.000 0.285 174 T C -0.417 174.356 174.700 0.122 0.000 0.995 174 T CA -0.662 61.460 62.100 0.037 0.000 0.970 174 T CB 1.458 70.144 68.868 -0.302 0.000 0.976 174 T HN 0.345 nan 8.240 nan 0.000 0.441 175 M N 2.043 121.684 119.600 0.067 0.000 2.598 175 M HA 0.786 5.251 4.480 -0.025 0.000 0.317 175 M C 0.074 176.257 176.300 -0.196 0.000 1.179 175 M CA -0.870 54.431 55.300 0.001 0.000 0.936 175 M CB 2.087 34.716 32.600 0.049 0.000 1.713 175 M HN 0.743 nan 8.290 nan 0.000 0.460 176 A N 1.480 123.983 122.820 -0.529 0.000 2.452 176 A HA 0.623 4.927 4.320 -0.025 0.000 0.285 176 A C -0.688 176.641 177.584 -0.425 0.000 1.209 176 A CA -0.711 50.889 52.037 -0.727 0.000 0.940 176 A CB 0.762 18.851 19.000 -1.517 0.000 1.440 176 A HN 0.790 nan 8.150 nan 0.000 0.480 177 K N 0.203 120.357 120.400 -0.411 0.000 2.350 177 K HA 0.281 4.586 4.320 -0.025 0.000 0.279 177 K C -0.877 175.513 176.600 -0.351 0.000 1.027 177 K CA -0.103 55.925 56.287 -0.433 0.000 0.969 177 K CB 0.140 32.416 32.500 -0.374 0.000 0.954 177 K HN 0.584 nan 8.250 nan 0.000 0.474 178 Y N 0.937 121.092 120.300 -0.241 0.000 2.295 178 Y HA 0.238 4.773 4.550 -0.025 0.000 0.331 178 Y C -0.100 175.702 175.900 -0.164 0.000 1.311 178 Y CA -0.772 57.207 58.100 -0.201 0.000 1.430 178 Y CB 0.348 38.676 38.460 -0.220 0.000 1.339 178 Y HN 0.625 nan 8.280 nan 0.000 0.552 179 Q N -0.806 119.075 119.800 0.135 0.000 2.462 179 Q HA 0.417 4.741 4.340 -0.025 0.000 0.285 179 Q C -1.700 174.334 176.000 0.056 0.000 1.035 179 Q CA -1.205 54.636 55.803 0.063 0.000 0.799 179 Q CB 1.827 30.560 28.738 -0.008 0.000 1.452 179 Q HN 0.660 nan 8.270 nan 0.000 0.404 180 Q N 0.165 119.986 119.800 0.035 0.000 2.279 180 Q HA 0.482 4.807 4.340 -0.025 0.000 0.256 180 Q C -1.175 174.827 176.000 0.003 0.000 0.937 180 Q CA 0.793 56.603 55.803 0.012 0.000 0.933 180 Q CB 0.902 29.644 28.738 0.007 0.000 1.189 180 Q HN 0.780 nan 8.270 nan 0.000 0.417 181 E N 2.248 122.447 120.200 -0.003 0.000 2.873 181 E HA 0.532 4.867 4.350 -0.025 0.000 0.232 181 E C 0.747 177.343 176.600 -0.006 0.000 1.123 181 E CA 0.124 56.522 56.400 -0.003 0.000 0.809 181 E CB 0.417 nan 29.700 nan 0.000 1.366 181 E HN 1.544 nan 8.360 nan 0.000 0.400 182 G N 0.537 109.334 108.800 -0.005 0.000 2.601 182 G HA2 -0.365 3.580 3.960 -0.025 0.000 0.306 182 G HA3 -0.365 3.580 3.960 -0.025 0.000 0.306 182 G C 1.379 176.273 174.900 -0.010 0.000 1.172 182 G CA 1.358 46.454 45.100 -0.006 0.000 0.966 182 G HN 1.481 nan 8.290 nan 0.000 0.542 183 D N 1.162 121.555 120.400 -0.011 0.000 2.348 183 D HA 0.394 5.019 4.640 -0.025 0.000 0.211 183 D C 1.485 177.772 176.300 -0.022 0.000 0.998 183 D CA 1.611 55.602 54.000 -0.015 0.000 0.873 183 D CB -0.064 nan 40.800 nan 0.000 0.925 183 D HN 0.700 nan 8.370 nan 0.000 0.524 184 R N -1.102 119.385 120.500 -0.022 0.000 2.720 184 R HA 0.671 4.996 4.340 -0.025 0.000 0.272 184 R C -1.313 174.965 176.300 -0.036 0.000 0.991 184 R CA -0.876 55.205 56.100 -0.031 0.000 1.010 184 R CB 2.157 32.442 30.300 -0.025 0.000 1.141 184 R HN 0.225 nan 8.270 nan 0.000 0.494 185 L N 3.182 124.368 121.223 -0.061 0.000 2.265 185 L HA 0.395 4.720 4.340 -0.025 0.000 0.289 185 L C -1.193 175.633 176.870 -0.073 0.000 1.033 185 L CA -0.047 54.741 54.840 -0.087 0.000 0.814 185 L CB 0.890 42.840 42.059 -0.181 0.000 1.203 185 L HN 0.408 nan 8.230 nan 0.000 0.423 186 L N 5.410 126.618 121.223 -0.025 0.000 2.317 186 L HA 0.532 4.857 4.340 -0.025 0.000 0.281 186 L C -0.807 176.078 176.870 0.026 0.000 1.024 186 L CA -0.879 53.956 54.840 -0.008 0.000 0.810 186 L CB 1.908 43.965 42.059 -0.003 0.000 1.240 186 L HN 0.462 nan 8.230 nan 0.000 0.427 187 L N 5.376 126.616 121.223 0.029 0.000 2.298 187 L HA 0.588 4.913 4.340 -0.025 0.000 0.284 187 L C -2.494 174.377 176.870 0.001 0.000 1.013 187 L CA -1.547 53.326 54.840 0.056 0.000 0.824 187 L CB 1.545 43.682 42.059 0.130 0.000 1.221 187 L HN 0.244 nan 8.230 nan 0.000 0.418 188 P HA 0.269 nan 4.420 nan 0.000 0.271 188 P C -1.429 175.849 177.300 -0.037 0.000 1.220 188 P CA -0.008 63.044 63.100 -0.080 0.000 0.768 188 P CB 0.884 32.417 31.700 -0.278 0.000 0.848 189 L N 2.727 124.011 121.223 0.101 0.000 2.438 189 L HA 0.560 4.885 4.340 -0.025 0.000 0.270 189 L C -0.578 176.432 176.870 0.233 0.000 0.972 189 L CA -0.306 54.627 54.840 0.155 0.000 0.831 189 L CB 2.021 44.145 42.059 0.109 0.000 1.273 189 L HN 0.194 nan 8.230 nan 0.000 0.405 190 S N 3.714 119.581 115.700 0.278 0.000 2.451 190 S HA 0.824 5.279 4.470 -0.025 0.000 0.301 190 S C -0.990 173.730 174.600 0.201 0.000 1.116 190 S CA -0.486 57.864 58.200 0.249 0.000 1.093 190 S CB 1.201 64.562 63.200 0.268 0.000 1.017 190 S HN 0.425 nan 8.310 nan 0.000 0.482 191 V N 5.292 125.308 119.914 0.169 0.000 2.540 191 V HA 0.547 4.652 4.120 -0.025 0.000 0.302 191 V C -0.304 175.809 176.094 0.032 0.000 1.035 191 V CA -0.704 61.661 62.300 0.108 0.000 0.873 191 V CB 1.513 33.409 31.823 0.123 0.000 0.992 191 V HN 0.899 nan 8.190 nan 0.000 0.428 192 Q N 3.490 123.286 119.800 -0.007 0.000 2.310 192 Q HA 0.773 5.098 4.340 -0.025 0.000 0.270 192 Q C -1.246 174.639 176.000 -0.191 0.000 1.025 192 Q CA -0.482 55.272 55.803 -0.081 0.000 0.772 192 Q CB 2.235 31.028 28.738 0.092 0.000 1.253 192 Q HN 0.808 nan 8.270 nan 0.000 0.450 193 V N -0.448 119.214 119.914 -0.421 0.000 3.160 193 V HA 0.558 4.662 4.120 -0.025 0.000 0.310 193 V C -1.030 174.853 176.094 -0.352 0.000 1.181 193 V CA -1.041 61.037 62.300 -0.369 0.000 1.047 193 V CB 1.827 33.353 31.823 -0.496 0.000 1.068 193 V HN 0.872 nan 8.190 nan 0.000 0.441 194 H N 1.084 120.037 119.070 -0.195 0.000 2.562 194 H HA 0.396 4.936 4.556 -0.027 0.000 0.314 194 H C 0.609 175.913 175.328 -0.041 0.000 1.079 194 H CA 0.211 56.249 56.048 -0.017 0.000 1.349 194 H CB 1.144 31.084 29.762 0.297 0.000 1.432 194 H HN 0.920 nan 8.280 nan 0.000 0.479 195 H N 4.088 123.224 119.070 0.110 0.000 2.521 195 H HA -0.033 4.507 4.556 -0.027 0.000 0.286 195 H C 1.590 177.033 175.328 0.191 0.000 1.034 195 H CA 1.225 57.311 56.048 0.064 0.000 1.278 195 H CB 0.037 29.623 29.762 -0.293 0.000 1.386 195 H HN 0.765 nan 8.280 nan 0.000 0.567 196 A N 0.245 123.414 122.820 0.581 0.000 1.972 196 A HA -0.118 4.187 4.320 -0.025 0.000 0.219 196 A C 2.497 180.178 177.584 0.162 0.000 1.169 196 A CA 2.154 54.348 52.037 0.262 0.000 0.635 196 A CB -0.557 18.347 19.000 -0.159 0.000 0.810 196 A HN 0.342 nan 8.150 nan 0.000 0.446 197 V N -5.742 114.128 119.914 -0.073 0.000 3.621 197 V HA 0.289 4.394 4.120 -0.025 0.000 0.263 197 V C 0.517 176.547 176.094 -0.107 0.000 1.272 197 V CA -0.187 62.042 62.300 -0.118 0.000 1.080 197 V CB -0.808 30.761 31.823 -0.423 0.000 0.816 197 V HN 0.384 nan 8.190 nan 0.000 0.451 198 C N 1.523 120.806 119.300 -0.029 0.000 2.547 198 C HA 0.743 5.188 4.460 -0.025 0.000 0.313 198 C C -0.607 174.509 174.990 0.209 0.000 1.191 198 C CA -0.628 58.388 59.018 -0.003 0.000 1.474 198 C CB 1.381 29.076 27.740 -0.076 0.000 2.081 198 C HN 0.517 nan 8.230 nan 0.000 0.476 199 D N 0.869 121.545 120.400 0.461 0.000 2.494 199 D HA 0.374 4.999 4.640 -0.025 0.000 0.259 199 D C 1.152 177.631 176.300 0.298 0.000 1.109 199 D CA -0.262 53.941 54.000 0.339 0.000 1.040 199 D CB 0.973 42.007 40.800 0.390 0.000 1.175 199 D HN 0.686 nan 8.370 nan 0.000 0.584 200 G N -0.166 108.653 108.800 0.032 0.000 2.422 200 G HA2 -0.264 3.681 3.960 -0.025 0.000 0.218 200 G HA3 -0.264 3.681 3.960 -0.025 0.000 0.218 200 G C 1.361 176.294 174.900 0.055 0.000 1.146 200 G CA 0.274 45.356 45.100 -0.030 0.000 0.769 200 G HN 0.446 nan 8.290 nan 0.000 0.547 201 F N 1.447 121.324 119.950 -0.121 0.000 2.095 201 F HA -0.178 4.334 4.527 -0.026 0.000 0.298 201 F C 2.711 178.360 175.800 -0.251 0.000 1.104 201 F CA 2.244 60.108 58.000 -0.226 0.000 1.232 201 F CB -0.136 38.638 39.000 -0.378 0.000 0.987 201 F HN 0.299 nan 8.300 nan 0.000 0.475 202 H N -0.906 118.101 119.070 -0.104 0.000 2.387 202 H HA -0.126 4.415 4.556 -0.025 0.000 0.299 202 H C 2.268 177.447 175.328 -0.249 0.000 1.090 202 H CA 1.663 57.544 56.048 -0.280 0.000 1.332 202 H CB -0.700 29.014 29.762 -0.081 0.000 1.386 202 H HN 0.208 nan 8.280 nan 0.000 0.516 203 V N 0.701 120.631 119.914 0.026 0.000 2.358 203 V HA -0.228 3.877 4.120 -0.025 0.000 0.246 203 V C 2.557 178.671 176.094 0.034 0.000 1.047 203 V CA 1.579 63.931 62.300 0.086 0.000 1.035 203 V CB -0.886 31.057 31.823 0.199 0.000 0.658 203 V HN 0.603 nan 8.190 nan 0.000 0.452 204 A N 0.130 122.898 122.820 -0.087 0.000 1.898 204 A HA -0.244 4.061 4.320 -0.025 0.000 0.216 204 A C 2.393 179.839 177.584 -0.232 0.000 1.181 204 A CA 1.997 53.958 52.037 -0.127 0.000 0.620 204 A CB -0.554 18.370 19.000 -0.126 0.000 0.819 204 A HN 0.491 nan 8.150 nan 0.000 0.442 205 R N -1.440 118.791 120.500 -0.448 0.000 2.081 205 R HA -0.173 4.152 4.340 -0.025 0.000 0.235 205 R C 1.978 178.060 176.300 -0.363 0.000 1.131 205 R CA 1.958 57.736 56.100 -0.536 0.000 0.960 205 R CB -0.500 29.235 30.300 -0.942 0.000 0.856 205 R HN 0.517 nan 8.270 nan 0.000 0.436 206 F N 1.187 120.886 119.950 -0.418 0.000 2.102 206 F HA -0.146 4.367 4.527 -0.023 0.000 0.298 206 F C 1.814 177.585 175.800 -0.048 0.000 1.105 206 F CA 1.526 59.430 58.000 -0.159 0.000 1.239 206 F CB -0.353 38.585 39.000 -0.104 0.000 0.991 206 F HN -0.019 nan 8.300 nan 0.000 0.474 207 I N 0.690 121.050 120.570 -0.351 0.000 2.226 207 I HA -0.348 3.807 4.170 -0.025 0.000 0.245 207 I C 2.092 178.036 176.117 -0.288 0.000 1.100 207 I CA 1.383 62.447 61.300 -0.392 0.000 1.374 207 I CB -0.672 37.257 38.000 -0.118 0.000 1.057 207 I HN 0.228 nan 8.210 nan 0.000 0.413 208 N N 0.692 119.275 118.700 -0.195 0.000 2.120 208 N HA -0.205 4.520 4.740 -0.025 0.000 0.188 208 N C 1.948 177.385 175.510 -0.121 0.000 1.024 208 N CA 1.116 54.086 53.050 -0.134 0.000 0.852 208 N CB -0.407 38.017 38.487 -0.105 0.000 1.003 208 N HN 0.228 nan 8.380 nan 0.000 0.424 209 R N 1.263 121.699 120.500 -0.107 0.000 2.075 209 R HA 0.001 4.326 4.340 -0.025 0.000 0.232 209 R C 2.044 178.259 176.300 -0.141 0.000 1.126 209 R CA 0.755 56.833 56.100 -0.037 0.000 0.963 209 R CB -0.921 29.483 30.300 0.173 0.000 0.858 209 R HN 0.187 nan 8.270 nan 0.000 0.435 210 L N 0.662 121.700 121.223 -0.309 0.000 2.046 210 L HA -0.134 4.190 4.340 -0.025 0.000 0.208 210 L C 2.248 178.997 176.870 -0.201 0.000 1.077 210 L CA 2.172 56.816 54.840 -0.326 0.000 0.747 210 L CB -0.877 40.838 42.059 -0.574 0.000 0.896 210 L HN 0.336 nan 8.230 nan 0.000 0.432 211 Q N 0.147 119.840 119.800 -0.179 0.000 2.096 211 Q HA -0.252 4.073 4.340 -0.025 0.000 0.204 211 Q C 2.006 177.956 176.000 -0.083 0.000 0.982 211 Q CA 2.366 58.102 55.803 -0.112 0.000 0.850 211 Q CB -0.243 28.437 28.738 -0.096 0.000 0.901 211 Q HN 0.697 nan 8.270 nan 0.000 0.422 212 E N -0.105 120.049 120.200 -0.078 0.000 2.051 212 E HA -0.172 4.163 4.350 -0.025 0.000 0.192 212 E C 2.109 178.676 176.600 -0.056 0.000 0.991 212 E CA 1.363 57.731 56.400 -0.053 0.000 0.799 212 E CB -0.274 29.402 29.700 -0.039 0.000 0.748 212 E HN 0.360 nan 8.360 nan 0.000 0.449 213 L N 0.536 121.714 121.223 -0.074 0.000 2.079 213 L HA -0.228 4.097 4.340 -0.025 0.000 0.210 213 L C 2.542 179.376 176.870 -0.060 0.000 1.081 213 L CA 0.769 55.566 54.840 -0.072 0.000 0.752 213 L CB -0.460 41.535 42.059 -0.107 0.000 0.896 213 L HN 0.343 nan 8.230 nan 0.000 0.433 214 C N -0.065 119.193 119.300 -0.069 0.000 2.435 214 C HA -0.096 4.349 4.460 -0.025 0.000 0.279 214 C C 2.220 177.189 174.990 -0.035 0.000 1.321 214 C CA 0.554 59.540 59.018 -0.053 0.000 1.752 214 C CB -1.094 26.613 27.740 -0.055 0.000 1.959 214 C HN 0.551 nan 8.230 nan 0.000 0.500 215 N N 0.691 119.369 118.700 -0.036 0.000 2.398 215 N HA 0.080 4.804 4.740 -0.025 0.000 0.188 215 N C 0.254 175.753 175.510 -0.018 0.000 1.122 215 N CA 0.315 53.350 53.050 -0.026 0.000 0.866 215 N CB 0.137 38.607 38.487 -0.028 0.000 0.970 215 N HN 0.406 nan 8.380 nan 0.000 0.462 216 S N -0.530 115.160 115.700 -0.017 0.000 2.704 216 S HA 0.313 4.768 4.470 -0.025 0.000 0.305 216 S C 0.167 174.767 174.600 -0.001 0.000 1.107 216 S CA -0.673 57.522 58.200 -0.009 0.000 0.993 216 S CB 2.071 65.263 63.200 -0.012 0.000 1.110 216 S HN -0.166 nan 8.310 nan 0.000 0.534 217 K N 1.298 121.701 120.400 0.006 0.000 2.355 217 K HA 0.235 4.540 4.320 -0.025 0.000 0.270 217 K C 1.322 177.932 176.600 0.017 0.000 1.003 217 K CA -0.123 56.173 56.287 0.015 0.000 0.957 217 K CB -0.023 32.487 32.500 0.018 0.000 0.939 217 K HN 0.531 nan 8.250 nan 0.000 0.482 218 L N 0.827 122.063 121.223 0.022 0.000 2.109 218 L HA -0.026 4.299 4.340 -0.025 0.000 0.207 218 L C 1.090 177.956 176.870 -0.006 0.000 1.086 218 L CA 1.381 56.217 54.840 -0.006 0.000 0.760 218 L CB -0.234 41.809 42.059 -0.026 0.000 0.910 218 L HN 0.755 nan 8.230 nan 0.000 0.437 219 K N 0.000 120.416 120.400 0.026 0.000 2.780 219 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 219 K CA 0.000 56.302 56.287 0.024 0.000 0.838 219 K CB 0.000 32.517 32.500 0.029 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543