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 2gn3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APXXXXXXXX NQVIAVEFDT FYXXXXNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.310 176.300 0.017 0.000 2.045 2 D CA 0.000 54.013 54.000 0.021 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 S N 0.398 116.131 115.700 0.056 0.000 2.548 3 S HA 0.815 5.079 4.470 -0.344 0.000 0.286 3 S C -1.113 173.544 174.600 0.095 0.000 1.098 3 S CA -0.768 57.464 58.200 0.054 0.000 0.930 3 S CB 2.895 66.111 63.200 0.027 0.000 1.070 3 S HN 0.122 nan 8.310 nan 0.000 0.480 4 L N 1.650 122.937 121.223 0.106 0.000 2.513 4 L HA 0.840 4.973 4.340 -0.344 0.000 0.261 4 L C -1.133 175.792 176.870 0.093 0.000 0.945 4 L CA 0.231 55.166 54.840 0.158 0.000 0.848 4 L CB 2.109 44.330 42.059 0.269 0.000 1.334 4 L HN 1.193 nan 8.230 nan 0.000 0.407 5 S N 2.724 118.455 115.700 0.052 0.000 2.550 5 S HA 0.935 5.199 4.470 -0.344 0.000 0.270 5 S C -1.095 173.446 174.600 -0.097 0.000 1.145 5 S CA -0.618 57.499 58.200 -0.138 0.000 0.852 5 S CB 1.670 64.783 63.200 -0.145 0.000 1.119 5 S HN 1.042 nan 8.310 nan 0.000 0.465 6 F N -1.602 118.213 119.950 -0.225 0.000 2.678 6 F HA 0.927 5.246 4.527 -0.347 0.000 0.308 6 F C -0.424 175.154 175.800 -0.370 0.000 1.118 6 F CA -0.719 57.057 58.000 -0.374 0.000 0.959 6 F CB 1.111 39.705 39.000 -0.678 0.000 1.305 6 F HN 0.955 nan 8.300 nan 0.000 0.443 7 G N 1.117 109.823 108.800 -0.156 0.000 2.687 7 G HA2 0.634 4.387 3.960 -0.344 0.000 0.301 7 G HA3 0.634 4.387 3.960 -0.344 0.000 0.301 7 G C -2.363 172.395 174.900 -0.235 0.000 1.416 7 G CA -0.737 44.284 45.100 -0.132 0.000 1.005 7 G HN 0.513 nan 8.290 nan 0.000 0.509 8 F N 2.740 122.639 119.950 -0.085 0.000 2.359 8 F HA 0.359 4.681 4.527 -0.341 0.000 0.370 8 F C -1.689 173.953 175.800 -0.264 0.000 1.077 8 F CA -2.121 55.723 58.000 -0.260 0.000 1.136 8 F CB 2.766 41.393 39.000 -0.621 0.000 1.387 8 F HN 0.298 nan 8.300 nan 0.000 0.468 9 P HA -0.051 nan 4.420 nan 0.000 0.218 9 P C 0.312 177.595 177.300 -0.027 0.000 1.149 9 P CA 1.263 64.358 63.100 -0.008 0.000 0.817 9 P CB 0.275 31.971 31.700 -0.007 0.000 0.785 10 T N -5.230 109.273 114.554 -0.085 0.000 2.754 10 T HA 0.541 4.685 4.350 -0.344 0.000 0.296 10 T C -1.292 173.308 174.700 -0.166 0.000 1.205 10 T CA -0.694 61.379 62.100 -0.044 0.000 1.009 10 T CB 0.838 69.742 68.868 0.061 0.000 1.368 10 T HN -0.307 nan 8.240 nan 0.000 0.509 11 F N 1.372 121.443 119.950 0.202 0.000 2.564 11 F HA 0.484 4.804 4.527 -0.345 0.000 0.361 11 F C -2.618 173.289 175.800 0.178 0.000 1.161 11 F CA -2.105 56.028 58.000 0.222 0.000 1.198 11 F CB 1.240 40.332 39.000 0.153 0.000 1.424 11 F HN 0.293 nan 8.300 nan 0.000 0.517 12 P HA 0.023 nan 4.420 nan 0.000 0.270 12 P C 0.852 178.281 177.300 0.215 0.000 1.223 12 P CA 0.187 63.410 63.100 0.205 0.000 0.785 12 P CB 0.801 32.594 31.700 0.155 0.000 0.923 13 S N -0.309 115.477 115.700 0.143 0.000 2.474 13 S HA -0.125 4.139 4.470 -0.344 0.000 0.235 13 S C 0.814 175.480 174.600 0.111 0.000 0.997 13 S CA 0.774 59.039 58.200 0.109 0.000 0.949 13 S CB -0.929 62.303 63.200 0.054 0.000 0.766 13 S HN 0.554 nan 8.310 nan 0.000 0.517 14 D N 1.671 122.145 120.400 0.124 0.000 3.085 14 D HA 0.112 4.546 4.640 -0.344 0.000 0.243 14 D C -0.125 176.272 176.300 0.161 0.000 1.232 14 D CA -0.325 53.743 54.000 0.114 0.000 0.913 14 D CB -0.347 40.504 40.800 0.085 0.000 1.108 14 D HN 0.171 nan 8.370 nan 0.000 0.468 15 Q N 0.737 120.672 119.800 0.226 0.000 2.392 15 Q HA 0.135 4.269 4.340 -0.344 0.000 0.262 15 Q C 0.823 176.954 176.000 0.219 0.000 1.003 15 Q CA 0.133 56.115 55.803 0.298 0.000 0.888 15 Q CB 1.651 30.668 28.738 0.465 0.000 1.260 15 Q HN 0.248 nan 8.270 nan 0.000 0.435 16 K N 0.940 121.443 120.400 0.171 0.000 2.504 16 K HA 0.162 4.276 4.320 -0.344 0.000 0.203 16 K C 0.288 176.890 176.600 0.003 0.000 1.350 16 K CA 0.154 56.490 56.287 0.081 0.000 0.953 16 K CB 0.627 33.156 32.500 0.048 0.000 1.243 16 K HN 0.383 nan 8.250 nan 0.000 0.534 17 N N 1.130 119.822 118.700 -0.013 0.000 2.279 17 N HA 0.180 4.713 4.740 -0.344 0.000 0.226 17 N C -0.327 175.004 175.510 -0.299 0.000 1.126 17 N CA 0.107 53.006 53.050 -0.251 0.000 0.846 17 N CB 0.972 39.203 38.487 -0.428 0.000 1.050 17 N HN 0.078 nan 8.380 nan 0.000 0.502 18 L N 1.160 122.280 121.223 -0.171 0.000 2.322 18 L HA 0.532 4.666 4.340 -0.344 0.000 0.281 18 L C 0.011 176.601 176.870 -0.466 0.000 1.014 18 L CA -0.639 53.978 54.840 -0.372 0.000 0.815 18 L CB 2.145 43.826 42.059 -0.630 0.000 1.247 18 L HN -0.169 nan 8.230 nan 0.000 0.421 19 I N 3.370 123.710 120.570 -0.384 0.000 2.291 19 I HA 0.191 4.154 4.170 -0.344 0.000 0.292 19 I C -0.542 175.401 176.117 -0.289 0.000 1.064 19 I CA -0.157 61.000 61.300 -0.238 0.000 1.269 19 I CB 0.317 38.228 38.000 -0.149 0.000 1.418 19 I HN 0.340 nan 8.210 nan 0.000 0.485 20 F N 5.331 125.262 119.950 -0.032 0.000 2.420 20 F HA 0.361 4.681 4.527 -0.346 0.000 0.352 20 F C 0.595 176.373 175.800 -0.035 0.000 1.108 20 F CA -0.173 57.805 58.000 -0.037 0.000 1.162 20 F CB 0.741 39.718 39.000 -0.038 0.000 1.118 20 F HN 0.402 nan 8.300 nan 0.000 0.510 21 Q N 1.656 121.529 119.800 0.122 0.000 2.394 21 Q HA 0.614 4.747 4.340 -0.344 0.000 0.273 21 Q C 0.469 176.491 176.000 0.037 0.000 1.089 21 Q CA -0.590 55.245 55.803 0.054 0.000 0.812 21 Q CB 2.488 31.233 28.738 0.012 0.000 1.353 21 Q HN 0.888 nan 8.270 nan 0.000 0.438 22 G N 2.158 110.964 108.800 0.011 0.000 2.550 22 G HA2 -0.304 3.449 3.960 -0.344 0.000 0.277 22 G HA3 -0.304 3.449 3.960 -0.344 0.000 0.277 22 G C -0.090 174.808 174.900 -0.003 0.000 1.190 22 G CA 0.333 45.427 45.100 -0.008 0.000 0.971 22 G HN 0.750 nan 8.290 nan 0.000 0.559 23 D N 1.863 122.255 120.400 -0.013 0.000 2.339 23 D HA 0.406 4.840 4.640 -0.344 0.000 0.217 23 D C 1.485 177.778 176.300 -0.011 0.000 1.050 23 D CA 0.861 54.850 54.000 -0.018 0.000 0.856 23 D CB -0.170 40.617 40.800 -0.023 0.000 0.922 23 D HN 0.886 nan 8.370 nan 0.000 0.518 24 A N 1.600 124.435 122.820 0.026 0.000 2.546 24 A HA 0.244 4.357 4.320 -0.344 0.000 0.243 24 A C 0.536 178.132 177.584 0.020 0.000 1.063 24 A CA 0.333 52.413 52.037 0.072 0.000 0.757 24 A CB 0.038 19.136 19.000 0.163 0.000 0.991 24 A HN 0.247 nan 8.150 nan 0.000 0.503 25 Q N 1.581 121.347 119.800 -0.058 0.000 2.633 25 Q HA 0.571 4.705 4.340 -0.344 0.000 0.289 25 Q C -1.479 174.434 176.000 -0.144 0.000 0.940 25 Q CA -1.086 54.556 55.803 -0.269 0.000 0.785 25 Q CB 0.800 29.394 28.738 -0.240 0.000 1.467 25 Q HN 0.419 nan 8.270 nan 0.000 0.401 26 I N 1.488 121.946 120.570 -0.186 0.000 2.428 26 I HA 0.428 4.391 4.170 -0.344 0.000 0.289 26 I C -0.298 175.807 176.117 -0.020 0.000 1.019 26 I CA -0.010 61.269 61.300 -0.035 0.000 1.351 26 I CB 0.531 38.551 38.000 0.034 0.000 1.412 26 I HN 0.638 nan 8.210 nan 0.000 0.513 27 K N 5.056 125.469 120.400 0.022 0.000 2.557 27 K HA 0.277 4.391 4.320 -0.344 0.000 0.257 27 K C -0.557 176.076 176.600 0.055 0.000 0.933 27 K CA -0.816 55.487 56.287 0.026 0.000 0.820 27 K CB 1.772 34.278 32.500 0.011 0.000 1.330 27 K HN 0.476 nan 8.250 nan 0.000 0.432 28 N N 2.207 120.941 118.700 0.057 0.000 2.740 28 N HA -0.208 4.325 4.740 -0.344 0.000 0.248 28 N C -1.014 174.555 175.510 0.099 0.000 1.062 28 N CA 1.257 54.348 53.050 0.068 0.000 0.704 28 N CB -1.255 37.268 38.487 0.061 0.000 0.968 28 N HN 0.953 nan 8.380 nan 0.000 0.547 29 N N -2.745 116.026 118.700 0.119 0.000 2.714 29 N HA -0.219 4.315 4.740 -0.344 0.000 0.250 29 N C -0.208 175.452 175.510 0.250 0.000 1.117 29 N CA 1.392 54.545 53.050 0.172 0.000 0.719 29 N CB -0.870 37.700 38.487 0.139 0.000 1.081 29 N HN 0.793 nan 8.380 nan 0.000 0.557 30 A N -1.191 121.759 122.820 0.218 0.000 2.515 30 A HA 0.761 4.875 4.320 -0.344 0.000 0.296 30 A C -0.439 177.190 177.584 0.076 0.000 1.094 30 A CA -0.598 51.581 52.037 0.236 0.000 0.718 30 A CB 1.553 20.651 19.000 0.164 0.000 1.307 30 A HN 0.044 nan 8.150 nan 0.000 0.408 31 V N 2.539 122.372 119.914 -0.134 0.000 2.408 31 V HA 0.241 4.155 4.120 -0.344 0.000 0.267 31 V C -0.428 175.602 176.094 -0.107 0.000 1.047 31 V CA -0.289 61.870 62.300 -0.235 0.000 0.937 31 V CB 1.036 32.505 31.823 -0.590 0.000 0.999 31 V HN 0.757 nan 8.190 nan 0.000 0.472 32 Q N 5.164 124.941 119.800 -0.039 0.000 2.456 32 Q HA 0.366 4.500 4.340 -0.344 0.000 0.234 32 Q C 0.890 176.888 176.000 -0.004 0.000 1.061 32 Q CA -0.175 55.625 55.803 -0.004 0.000 0.896 32 Q CB 1.420 30.163 28.738 0.008 0.000 1.233 32 Q HN 0.697 nan 8.270 nan 0.000 0.506 33 L N 0.745 121.961 121.223 -0.011 0.000 2.083 33 L HA -0.132 4.002 4.340 -0.344 0.000 0.209 33 L C 1.156 178.018 176.870 -0.014 0.000 1.083 33 L CA 1.288 56.112 54.840 -0.027 0.000 0.752 33 L CB -0.275 41.741 42.059 -0.072 0.000 0.899 33 L HN 0.462 nan 8.230 nan 0.000 0.433 34 T N -2.728 111.850 114.554 0.041 0.000 2.925 34 T HA 0.279 4.422 4.350 -0.344 0.000 0.285 34 T C -0.241 174.489 174.700 0.050 0.000 1.021 34 T CA -0.934 61.197 62.100 0.051 0.000 1.042 34 T CB 2.292 71.252 68.868 0.153 0.000 1.037 34 T HN -0.040 nan 8.240 nan 0.000 0.481 35 K N 1.195 121.609 120.400 0.024 0.000 2.436 35 K HA 0.315 4.429 4.320 -0.344 0.000 0.275 35 K C -0.094 176.513 176.600 0.012 0.000 0.999 35 K CA -0.137 56.153 56.287 0.005 0.000 0.980 35 K CB 0.123 32.613 32.500 -0.017 0.000 0.919 35 K HN 0.944 nan 8.250 nan 0.000 0.484 36 T N 0.340 114.894 114.554 0.001 0.000 2.903 36 T HA 0.297 4.440 4.350 -0.344 0.000 0.299 36 T C -0.576 174.117 174.700 -0.013 0.000 1.093 36 T CA -1.083 61.019 62.100 0.004 0.000 1.002 36 T CB 1.424 70.304 68.868 0.019 0.000 1.127 36 T HN 0.656 nan 8.240 nan 0.000 0.488 37 D N 0.908 121.299 120.400 -0.016 0.000 2.425 37 D HA 0.313 4.746 4.640 -0.344 0.000 0.274 37 D C 1.292 177.586 176.300 -0.010 0.000 1.242 37 D CA -0.655 53.333 54.000 -0.020 0.000 1.060 37 D CB -0.211 40.574 40.800 -0.025 0.000 1.112 37 D HN 0.360 nan 8.370 nan 0.000 0.561 38 S N -1.111 114.583 115.700 -0.011 0.000 2.469 38 S HA -0.090 4.174 4.470 -0.344 0.000 0.238 38 S C 1.011 175.612 174.600 0.000 0.000 0.998 38 S CA 0.508 58.705 58.200 -0.006 0.000 0.957 38 S CB -0.484 62.711 63.200 -0.007 0.000 0.764 38 S HN 0.408 nan 8.310 nan 0.000 0.514 39 N N 0.226 118.928 118.700 0.003 0.000 2.236 39 N HA 0.162 4.696 4.740 -0.344 0.000 0.196 39 N C 1.153 176.672 175.510 0.015 0.000 1.114 39 N CA 0.729 53.785 53.050 0.010 0.000 0.859 39 N CB 0.841 39.334 38.487 0.011 0.000 0.982 39 N HN 0.480 nan 8.380 nan 0.000 0.493 40 G N 1.078 109.886 108.800 0.014 0.000 2.141 40 G HA2 -0.232 3.521 3.960 -0.344 0.000 0.242 40 G HA3 -0.232 3.521 3.960 -0.344 0.000 0.242 40 G C -0.162 174.757 174.900 0.031 0.000 0.982 40 G CA -0.387 44.725 45.100 0.021 0.000 0.662 40 G HN 0.252 nan 8.290 nan 0.000 0.527 41 N N 1.928 120.646 118.700 0.030 0.000 2.518 41 N HA 0.407 4.940 4.740 -0.344 0.000 0.283 41 N C -2.271 173.271 175.510 0.053 0.000 1.119 41 N CA -1.088 51.993 53.050 0.051 0.000 0.983 41 N CB 1.611 40.130 38.487 0.053 0.000 1.139 41 N HN 0.213 nan 8.380 nan 0.000 0.465 42 P HA 0.024 nan 4.420 nan 0.000 0.271 42 P C -0.280 177.014 177.300 -0.010 0.000 1.218 42 P CA -0.209 62.967 63.100 0.128 0.000 0.780 42 P CB 0.895 32.744 31.700 0.248 0.000 0.901 43 V N -0.926 118.917 119.914 -0.118 0.000 3.046 43 V HA 0.874 4.788 4.120 -0.344 0.000 0.316 43 V C -0.052 175.834 176.094 -0.346 0.000 1.104 43 V CA -1.349 60.729 62.300 -0.370 0.000 1.006 43 V CB 1.219 32.924 31.823 -0.197 0.000 1.058 43 V HN 0.710 nan 8.190 nan 0.000 0.440 44 A N 1.148 123.690 122.820 -0.463 0.000 2.287 44 A HA 0.651 4.765 4.320 -0.344 0.000 0.273 44 A C 0.796 178.351 177.584 -0.048 0.000 1.091 44 A CA 0.332 52.283 52.037 -0.144 0.000 0.817 44 A CB 0.354 19.300 19.000 -0.091 0.000 1.069 44 A HN 2.485 nan 8.150 nan 0.000 0.492 45 S N -0.949 114.762 115.700 0.018 0.000 3.477 45 S HA -0.114 4.149 4.470 -0.344 0.000 0.426 45 S C -0.090 174.506 174.600 -0.007 0.000 0.874 45 S CA 1.066 59.270 58.200 0.008 0.000 1.341 45 S CB -1.397 61.801 63.200 -0.005 0.000 0.917 45 S HN 2.309 nan 8.310 nan 0.000 0.607 46 T N 2.527 117.081 114.554 0.001 0.000 2.956 46 T HA 0.668 4.811 4.350 -0.344 0.000 0.312 46 T C -0.971 173.710 174.700 -0.033 0.000 1.151 46 T CA -0.101 61.991 62.100 -0.014 0.000 1.024 46 T CB 1.744 70.609 68.868 -0.004 0.000 1.140 46 T HN 0.668 nan 8.240 nan 0.000 0.473 47 V N 2.593 122.478 119.914 -0.049 0.000 2.841 47 V HA 0.965 4.878 4.120 -0.344 0.000 0.310 47 V C 0.409 176.459 176.094 -0.073 0.000 1.090 47 V CA -0.440 61.811 62.300 -0.081 0.000 0.930 47 V CB 1.981 33.756 31.823 -0.081 0.000 1.014 47 V HN 1.267 nan 8.190 nan 0.000 0.425 48 G N 3.313 112.055 108.800 -0.096 0.000 2.742 48 G HA2 0.789 4.543 3.960 -0.344 0.000 0.296 48 G HA3 0.789 4.543 3.960 -0.344 0.000 0.296 48 G C -1.549 173.307 174.900 -0.073 0.000 1.436 48 G CA -0.803 44.261 45.100 -0.059 0.000 0.928 48 G HN 0.633 nan 8.290 nan 0.000 0.520 49 R N -0.050 120.432 120.500 -0.030 0.000 2.764 49 R HA 0.743 4.877 4.340 -0.344 0.000 0.270 49 R C -0.863 175.437 176.300 -0.001 0.000 1.014 49 R CA -1.002 55.090 56.100 -0.013 0.000 0.904 49 R CB 2.395 32.687 30.300 -0.013 0.000 1.236 49 R HN 0.755 nan 8.270 nan 0.000 0.466 50 I N -1.515 119.043 120.570 -0.019 0.000 2.865 50 I HA 0.660 4.624 4.170 -0.344 0.000 0.302 50 I C -1.397 174.660 176.117 -0.100 0.000 1.140 50 I CA -1.237 59.970 61.300 -0.155 0.000 1.021 50 I CB 2.322 40.145 38.000 -0.295 0.000 1.233 50 I HN 0.374 nan 8.210 nan 0.000 0.427 51 L N 3.640 124.782 121.223 -0.136 0.000 2.422 51 L HA 0.501 4.635 4.340 -0.344 0.000 0.264 51 L C -1.017 175.851 176.870 -0.004 0.000 0.984 51 L CA -0.609 54.175 54.840 -0.093 0.000 0.819 51 L CB 2.557 44.535 42.059 -0.133 0.000 1.330 51 L HN 0.554 nan 8.230 nan 0.000 0.410 52 F N 0.938 120.875 119.950 -0.021 0.000 2.429 52 F HA 0.127 4.447 4.527 -0.345 0.000 0.348 52 F C 1.541 177.255 175.800 -0.144 0.000 1.109 52 F CA 0.264 58.189 58.000 -0.126 0.000 1.232 52 F CB 1.570 40.355 39.000 -0.358 0.000 1.157 52 F HN 0.653 nan 8.300 nan 0.000 0.564 53 S N 4.020 119.246 115.700 -0.790 0.000 2.368 53 S HA -0.003 4.261 4.470 -0.344 0.000 0.225 53 S C 1.015 175.406 174.600 -0.347 0.000 1.030 53 S CA 0.429 58.324 58.200 -0.509 0.000 0.999 53 S CB -0.797 62.099 63.200 -0.508 0.000 0.844 53 S HN 0.815 nan 8.310 nan 0.000 0.459 54 A N 2.107 124.685 122.820 -0.403 0.000 2.450 54 A HA 0.398 4.511 4.320 -0.344 0.000 0.255 54 A C 0.242 177.931 177.584 0.176 0.000 1.096 54 A CA -0.525 51.516 52.037 0.008 0.000 0.778 54 A CB 0.054 19.191 19.000 0.229 0.000 1.031 54 A HN 0.601 nan 8.150 nan 0.000 0.494 55 Q N 0.752 120.649 119.800 0.163 0.000 2.354 55 Q HA 0.428 4.562 4.340 -0.344 0.000 0.244 55 Q C -0.656 175.584 176.000 0.401 0.000 0.969 55 Q CA -0.308 55.645 55.803 0.251 0.000 0.885 55 Q CB 1.341 30.223 28.738 0.240 0.000 1.241 55 Q HN 0.528 nan 8.270 nan 0.000 0.461 56 V N 1.355 121.457 119.914 0.313 0.000 2.435 56 V HA 0.116 4.030 4.120 -0.344 0.000 0.290 56 V C -0.407 175.711 176.094 0.040 0.000 1.030 56 V CA -0.577 61.858 62.300 0.225 0.000 0.881 56 V CB 1.261 33.188 31.823 0.173 0.000 0.983 56 V HN 0.742 nan 8.190 nan 0.000 0.445 57 H N 3.986 122.789 119.070 -0.445 0.000 2.908 57 H HA 0.194 4.544 4.556 -0.345 0.000 0.269 57 H C 0.829 175.901 175.328 -0.426 0.000 1.303 57 H CA -0.696 54.719 56.048 -1.056 0.000 1.341 57 H CB 0.997 29.856 29.762 -1.505 0.000 1.519 57 H HN 0.647 nan 8.280 nan 0.000 0.505 58 L N 6.901 128.067 121.223 -0.095 0.000 2.093 58 L HA -0.007 4.126 4.340 -0.344 0.000 0.208 58 L C 0.014 176.994 176.870 0.183 0.000 1.085 58 L CA 1.035 55.940 54.840 0.108 0.000 0.755 58 L CB 0.000 42.189 42.059 0.216 0.000 0.904 58 L HN 0.631 nan 8.230 nan 0.000 0.435 59 W N -1.405 119.791 121.300 -0.174 0.000 3.066 59 W HA 0.518 4.971 4.660 -0.345 0.000 0.330 59 W C -1.302 175.059 176.519 -0.264 0.000 1.253 59 W CA -0.937 56.290 57.345 -0.196 0.000 1.187 59 W CB 0.629 30.057 29.460 -0.053 0.000 1.434 59 W HN -0.065 nan 8.180 nan 0.000 0.572 60 E N 2.070 122.203 120.200 -0.112 0.000 2.281 60 E HA 0.156 4.300 4.350 -0.344 0.000 0.266 60 E C 0.443 177.081 176.600 0.064 0.000 0.893 60 E CA -0.335 55.948 56.400 -0.196 0.000 0.798 60 E CB 2.697 32.219 29.700 -0.296 0.000 1.245 60 E HN 0.546 nan 8.360 nan 0.000 0.410 61 K N 2.203 122.633 120.400 0.050 0.000 2.057 61 K HA -0.147 3.967 4.320 -0.344 0.000 0.206 61 K C 1.768 178.451 176.600 0.138 0.000 1.050 61 K CA 2.054 58.475 56.287 0.223 0.000 0.935 61 K CB -0.008 32.622 32.500 0.217 0.000 0.715 61 K HN 0.504 nan 8.250 nan 0.000 0.439 62 S N 0.343 116.094 115.700 0.085 0.000 2.374 62 S HA -0.184 4.079 4.470 -0.344 0.000 0.227 62 S C 1.920 176.578 174.600 0.096 0.000 1.037 62 S CA 1.803 60.053 58.200 0.084 0.000 1.024 62 S CB -0.584 62.660 63.200 0.074 0.000 0.861 62 S HN 0.449 nan 8.310 nan 0.000 0.456 63 S N -0.366 115.385 115.700 0.085 0.000 2.540 63 S HA 0.389 4.653 4.470 -0.344 0.000 0.218 63 S C 0.541 175.215 174.600 0.122 0.000 0.977 63 S CA 0.202 58.472 58.200 0.116 0.000 0.918 63 S CB -0.301 62.931 63.200 0.055 0.000 0.806 63 S HN 0.506 nan 8.310 nan 0.000 0.496 64 S N 1.188 116.956 115.700 0.113 0.000 3.614 64 S HA -0.153 4.111 4.470 -0.344 0.000 0.360 64 S C -0.016 174.624 174.600 0.067 0.000 1.023 64 S CA 0.496 58.769 58.200 0.122 0.000 1.114 64 S CB -1.291 61.987 63.200 0.131 0.000 0.907 64 S HN 0.725 nan 8.310 nan 0.000 0.470 65 R N -0.243 120.255 120.500 -0.003 0.000 2.711 65 R HA 0.751 4.885 4.340 -0.344 0.000 0.284 65 R C -0.564 175.743 176.300 0.012 0.000 0.968 65 R CA -0.781 55.256 56.100 -0.106 0.000 0.924 65 R CB 1.706 31.793 30.300 -0.355 0.000 1.162 65 R HN 0.130 nan 8.270 nan 0.000 0.465 66 V N 1.362 121.287 119.914 0.019 0.000 2.709 66 V HA 0.489 4.402 4.120 -0.344 0.000 0.308 66 V C -0.201 175.953 176.094 0.099 0.000 1.062 66 V CA -1.054 61.322 62.300 0.127 0.000 0.901 66 V CB 1.887 33.805 31.823 0.158 0.000 1.003 66 V HN 0.965 nan 8.190 nan 0.000 0.425 67 A N 3.132 126.053 122.820 0.168 0.000 2.351 67 A HA 0.494 4.607 4.320 -0.344 0.000 0.257 67 A C 0.154 177.882 177.584 0.240 0.000 1.087 67 A CA -0.176 51.963 52.037 0.169 0.000 0.798 67 A CB 0.209 19.334 19.000 0.208 0.000 1.033 67 A HN 0.823 nan 8.150 nan 0.000 0.488 68 N N 1.025 119.789 118.700 0.106 0.000 2.424 68 N HA 0.565 5.098 4.740 -0.344 0.000 0.271 68 N C -1.419 174.125 175.510 0.055 0.000 0.985 68 N CA -0.234 52.811 53.050 -0.008 0.000 0.921 68 N CB 0.775 39.212 38.487 -0.083 0.000 1.149 68 N HN 0.500 nan 8.380 nan 0.000 0.492 69 F N 0.728 120.706 119.950 0.048 0.000 2.613 69 F HA 0.593 4.910 4.527 -0.350 0.000 0.314 69 F C -1.114 174.597 175.800 -0.148 0.000 1.075 69 F CA -0.915 57.004 58.000 -0.134 0.000 0.945 69 F CB 1.266 40.210 39.000 -0.094 0.000 1.310 69 F HN 0.265 nan 8.300 nan 0.000 0.467 70 Q N 1.205 120.976 119.800 -0.048 0.000 2.331 70 Q HA 0.552 4.685 4.340 -0.344 0.000 0.272 70 Q C -1.573 174.386 176.000 -0.069 0.000 1.062 70 Q CA -1.105 54.685 55.803 -0.022 0.000 0.806 70 Q CB 2.451 31.128 28.738 -0.102 0.000 1.312 70 Q HN 0.819 nan 8.270 nan 0.000 0.431 71 S N 1.496 117.290 115.700 0.156 0.000 2.756 71 S HA 0.299 4.563 4.470 -0.344 0.000 0.303 71 S C -1.438 173.327 174.600 0.275 0.000 1.135 71 S CA -0.283 58.098 58.200 0.302 0.000 1.066 71 S CB 1.494 64.746 63.200 0.087 0.000 1.008 71 S HN 0.409 nan 8.310 nan 0.000 0.482 72 Q N 4.602 124.609 119.800 0.345 0.000 2.312 72 Q HA 0.844 4.978 4.340 -0.344 0.000 0.263 72 Q C -1.227 175.056 176.000 0.472 0.000 0.995 72 Q CA -0.595 55.324 55.803 0.194 0.000 0.853 72 Q CB 1.206 29.998 28.738 0.092 0.000 1.300 72 Q HN 0.895 nan 8.270 nan 0.000 0.448 73 F N -0.823 119.262 119.950 0.225 0.000 2.741 73 F HA 0.837 5.142 4.527 -0.370 0.000 0.311 73 F C -0.719 175.137 175.800 0.094 0.000 1.149 73 F CA -0.799 57.332 58.000 0.218 0.000 0.930 73 F CB 1.350 40.472 39.000 0.204 0.000 1.312 73 F HN 0.546 nan 8.300 nan 0.000 0.450 74 S N 1.403 117.290 115.700 0.313 0.000 2.536 74 S HA 0.885 5.149 4.470 -0.344 0.000 0.287 74 S C -1.402 173.339 174.600 0.235 0.000 1.101 74 S CA -0.536 57.739 58.200 0.124 0.000 0.950 74 S CB 1.076 64.313 63.200 0.061 0.000 1.056 74 S HN 1.199 nan 8.310 nan 0.000 0.481 75 F N 1.093 121.069 119.950 0.043 0.000 2.662 75 F HA 0.890 5.186 4.527 -0.386 0.000 0.312 75 F C -0.759 175.070 175.800 0.049 0.000 1.113 75 F CA -0.786 57.227 58.000 0.022 0.000 0.951 75 F CB 1.339 40.324 39.000 -0.025 0.000 1.344 75 F HN 0.574 nan 8.300 nan 0.000 0.462 76 S N 1.490 117.372 115.700 0.305 0.000 2.546 76 S HA 0.838 5.101 4.470 -0.344 0.000 0.274 76 S C -1.643 173.116 174.600 0.266 0.000 1.121 76 S CA -0.854 57.467 58.200 0.201 0.000 0.887 76 S CB 1.762 65.027 63.200 0.109 0.000 1.094 76 S HN 0.875 nan 8.310 nan 0.000 0.474 77 L N 1.355 122.708 121.223 0.218 0.000 2.362 77 L HA 0.900 5.034 4.340 -0.344 0.000 0.275 77 L C 0.022 176.915 176.870 0.038 0.000 0.998 77 L CA -0.740 54.159 54.840 0.098 0.000 0.820 77 L CB 1.801 43.939 42.059 0.132 0.000 1.270 77 L HN 0.988 nan 8.230 nan 0.000 0.415 78 K N 1.158 121.555 120.400 -0.005 0.000 2.464 78 K HA 0.836 4.950 4.320 -0.344 0.000 0.253 78 K C -1.015 175.579 176.600 -0.011 0.000 0.933 78 K CA -0.620 55.667 56.287 -0.000 0.000 0.801 78 K CB 2.236 34.748 32.500 0.019 0.000 1.271 78 K HN 0.564 nan 8.250 nan 0.000 0.430 79 S N 1.917 117.605 115.700 -0.020 0.000 2.537 79 S HA 0.646 4.910 4.470 -0.344 0.000 0.271 79 S C -2.253 172.323 174.600 -0.040 0.000 1.148 79 S CA -0.477 57.702 58.200 -0.034 0.000 0.868 79 S CB 2.148 65.288 63.200 -0.101 0.000 1.115 79 S HN 0.504 nan 8.310 nan 0.000 0.461 80 P HA 0.160 nan 4.420 nan 0.000 0.231 80 P C 0.207 177.470 177.300 -0.063 0.000 1.168 80 P CA 0.258 63.349 63.100 -0.016 0.000 0.779 80 P CB 0.076 31.802 31.700 0.042 0.000 0.844 81 L N 0.297 121.435 121.223 -0.141 0.000 2.439 81 L HA 0.208 4.342 4.340 -0.344 0.000 0.259 81 L C 1.790 178.593 176.870 -0.111 0.000 1.129 81 L CA -0.229 54.514 54.840 -0.160 0.000 0.803 81 L CB 0.610 42.491 42.059 -0.297 0.000 1.161 81 L HN -0.131 nan 8.230 nan 0.000 0.462 82 S N -1.179 114.468 115.700 -0.087 0.000 2.556 82 S HA 0.009 4.273 4.470 -0.344 0.000 0.216 82 S C 0.579 175.140 174.600 -0.066 0.000 0.970 82 S CA -0.211 57.949 58.200 -0.066 0.000 0.912 82 S CB -0.283 62.888 63.200 -0.048 0.000 0.790 82 S HN 0.814 nan 8.310 nan 0.000 0.504 83 N N 1.317 119.968 118.700 -0.081 0.000 2.644 83 N HA 0.244 4.777 4.740 -0.344 0.000 0.313 83 N C 0.245 175.707 175.510 -0.079 0.000 1.863 83 N CA -0.268 52.746 53.050 -0.061 0.000 0.918 83 N CB 0.059 38.521 38.487 -0.041 0.000 1.320 83 N HN 0.238 nan 8.380 nan 0.000 0.490 84 G N -0.029 108.715 108.800 -0.094 0.000 2.414 84 G HA2 0.451 4.204 3.960 -0.344 0.000 0.236 84 G HA3 0.451 4.204 3.960 -0.344 0.000 0.236 84 G C -0.380 174.516 174.900 -0.008 0.000 1.293 84 G CA 0.177 45.221 45.100 -0.094 0.000 0.869 84 G HN 0.643 nan 8.290 nan 0.000 0.556 85 A N 1.311 124.155 122.820 0.040 0.000 2.569 85 A HA 0.722 4.836 4.320 -0.344 0.000 0.290 85 A C 0.297 178.029 177.584 0.246 0.000 1.136 85 A CA -0.564 51.549 52.037 0.126 0.000 0.710 85 A CB 1.439 20.499 19.000 0.099 0.000 1.303 85 A HN 0.531 nan 8.150 nan 0.000 0.413 86 D N -0.563 120.003 120.400 0.277 0.000 2.455 86 D HA 0.385 4.819 4.640 -0.344 0.000 0.228 86 D C 0.695 177.115 176.300 0.200 0.000 1.070 86 D CA 1.446 55.553 54.000 0.177 0.000 0.881 86 D CB 1.344 42.203 40.800 0.098 0.000 1.087 86 D HN 1.054 nan 8.370 nan 0.000 0.498 87 G N 0.878 109.850 108.800 0.287 0.000 2.336 87 G HA2 0.274 4.028 3.960 -0.344 0.000 0.300 87 G HA3 0.274 4.028 3.960 -0.344 0.000 0.300 87 G C -2.062 172.867 174.900 0.048 0.000 1.375 87 G CA -0.786 44.446 45.100 0.220 0.000 0.885 87 G HN 0.073 nan 8.290 nan 0.000 0.599 88 I N -0.056 120.529 120.570 0.025 0.000 2.689 88 I HA 0.850 4.814 4.170 -0.344 0.000 0.299 88 I C -0.296 175.794 176.117 -0.045 0.000 1.059 88 I CA -1.081 60.142 61.300 -0.129 0.000 1.055 88 I CB 1.989 39.777 38.000 -0.353 0.000 1.243 88 I HN 1.379 nan 8.210 nan 0.000 0.425 89 A N 5.616 128.417 122.820 -0.033 0.000 2.486 89 A HA 0.621 4.735 4.320 -0.344 0.000 0.300 89 A C -1.706 175.907 177.584 0.048 0.000 1.048 89 A CA -0.429 51.642 52.037 0.056 0.000 0.696 89 A CB 1.286 20.252 19.000 -0.057 0.000 1.278 89 A HN 0.626 nan 8.150 nan 0.000 0.405 90 F N 3.164 123.049 119.950 -0.108 0.000 2.404 90 F HA 0.778 5.089 4.527 -0.359 0.000 0.339 90 F C -0.850 174.851 175.800 -0.166 0.000 1.105 90 F CA -1.481 56.176 58.000 -0.571 0.000 1.087 90 F CB 0.759 39.461 39.000 -0.496 0.000 1.143 90 F HN 0.604 nan 8.300 nan 0.000 0.491 91 F N 5.061 124.195 119.950 -1.359 0.000 2.643 91 F HA 0.808 5.127 4.527 -0.346 0.000 0.314 91 F C -2.013 173.184 175.800 -1.006 0.000 1.096 91 F CA -2.231 55.184 58.000 -0.976 0.000 0.953 91 F CB 0.998 39.662 39.000 -0.561 0.000 1.345 91 F HN 0.303 nan 8.300 nan 0.000 0.468 92 I N 2.055 122.233 120.570 -0.653 0.000 2.466 92 I HA 0.826 4.789 4.170 -0.344 0.000 0.289 92 I C -0.483 175.471 176.117 -0.272 0.000 1.026 92 I CA -0.879 60.087 61.300 -0.556 0.000 1.078 92 I CB 1.552 39.324 38.000 -0.381 0.000 1.249 92 I HN 1.069 nan 8.210 nan 0.000 0.429 93 A N 6.690 129.355 122.820 -0.260 0.000 2.588 93 A HA 0.861 4.975 4.320 -0.344 0.000 0.290 93 A C -2.999 174.549 177.584 -0.060 0.000 1.136 93 A CA -1.583 50.405 52.037 -0.083 0.000 0.681 93 A CB 1.425 20.448 19.000 0.039 0.000 1.282 93 A HN 0.383 nan 8.150 nan 0.000 0.421 94 P HA 0.178 nan 4.420 nan 0.000 0.267 94 P C -1.993 175.297 177.300 -0.016 0.000 1.200 94 P CA -0.562 62.542 63.100 0.007 0.000 0.772 94 P CB 0.270 31.980 31.700 0.016 0.000 0.855 95 P HA -0.212 nan 4.420 nan 0.000 0.217 95 P C 0.609 177.884 177.300 -0.041 0.000 1.151 95 P CA 1.622 64.704 63.100 -0.029 0.000 0.849 95 P CB -0.224 31.463 31.700 -0.022 0.000 0.787 96 D N -2.479 117.902 120.400 -0.032 0.000 2.336 96 D HA -0.012 4.422 4.640 -0.344 0.000 0.228 96 D C 0.247 176.534 176.300 -0.023 0.000 1.120 96 D CA 0.050 54.031 54.000 -0.032 0.000 0.839 96 D CB -1.350 39.431 40.800 -0.031 0.000 0.932 96 D HN -0.020 nan 8.370 nan 0.000 0.509 97 T N 0.542 115.087 114.554 -0.015 0.000 2.934 97 T HA 0.284 4.428 4.350 -0.344 0.000 0.306 97 T C 0.157 174.856 174.700 -0.002 0.000 1.042 97 T CA 0.388 62.488 62.100 0.001 0.000 1.145 97 T CB 0.284 69.181 68.868 0.049 0.000 0.982 97 T HN 0.441 nan 8.240 nan 0.000 0.544 98 T N 2.366 116.907 114.554 -0.021 0.000 2.883 98 T HA 0.574 4.717 4.350 -0.344 0.000 0.296 98 T C 0.061 174.724 174.700 -0.062 0.000 1.117 98 T CA -1.027 61.054 62.100 -0.031 0.000 1.006 98 T CB 0.725 69.576 68.868 -0.029 0.000 1.191 98 T HN 0.569 nan 8.240 nan 0.000 0.508 99 I N 2.610 123.138 120.570 -0.070 0.000 2.664 99 I HA 0.168 4.131 4.170 -0.344 0.000 0.284 99 I C -2.034 174.033 176.117 -0.083 0.000 1.154 99 I CA -1.403 59.837 61.300 -0.101 0.000 1.402 99 I CB 0.045 37.994 38.000 -0.086 0.000 1.395 99 I HN 0.469 nan 8.210 nan 0.000 0.545 100 P HA 0.019 nan 4.420 nan 0.000 0.271 100 P C -0.248 177.024 177.300 -0.047 0.000 1.216 100 P CA -0.199 62.861 63.100 -0.067 0.000 0.771 100 P CB 0.697 32.352 31.700 -0.075 0.000 0.864 101 S N 2.699 118.381 115.700 -0.030 0.000 2.546 101 S HA 0.296 4.560 4.470 -0.344 0.000 0.290 101 S C 1.351 175.943 174.600 -0.014 0.000 1.290 101 S CA 0.895 59.082 58.200 -0.021 0.000 1.069 101 S CB -1.167 62.024 63.200 -0.014 0.000 0.846 101 S HN 0.905 nan 8.310 nan 0.000 0.495 102 G N 3.256 112.048 108.800 -0.014 0.000 2.198 102 G HA2 -0.259 3.494 3.960 -0.344 0.000 0.260 102 G HA3 -0.259 3.494 3.960 -0.344 0.000 0.260 102 G C 0.450 175.349 174.900 -0.001 0.000 1.025 102 G CA 0.565 45.661 45.100 -0.005 0.000 0.769 102 G HN 1.544 nan 8.290 nan 0.000 0.507 103 S N -0.755 114.935 115.700 -0.016 0.000 2.614 103 S HA 0.569 4.832 4.470 -0.344 0.000 0.230 103 S C 1.383 175.971 174.600 -0.020 0.000 0.952 103 S CA 0.569 58.761 58.200 -0.014 0.000 0.949 103 S CB 0.758 63.925 63.200 -0.054 0.000 0.786 103 S HN 1.419 nan 8.310 nan 0.000 0.478 104 G N 0.672 109.463 108.800 -0.015 0.000 2.611 104 G HA2 0.496 4.250 3.960 -0.344 0.000 0.273 104 G HA3 0.496 4.250 3.960 -0.344 0.000 0.273 104 G C 0.920 175.823 174.900 0.004 0.000 1.305 104 G CA -0.111 44.979 45.100 -0.016 0.000 1.010 104 G HN 1.088 nan 8.290 nan 0.000 0.509 105 G N -0.404 108.402 108.800 0.010 0.000 2.651 105 G HA2 -0.052 3.701 3.960 -0.344 0.000 0.315 105 G HA3 -0.052 3.701 3.960 -0.344 0.000 0.315 105 G C 1.603 176.523 174.900 0.034 0.000 1.258 105 G CA 1.166 46.286 45.100 0.033 0.000 1.002 105 G HN 1.839 nan 8.290 nan 0.000 0.551 106 G N -0.223 108.609 108.800 0.053 0.000 2.498 106 G HA2 0.135 3.889 3.960 -0.344 0.000 0.219 106 G HA3 0.135 3.889 3.960 -0.344 0.000 0.219 106 G C 1.679 176.615 174.900 0.060 0.000 1.119 106 G CA 1.213 46.350 45.100 0.062 0.000 0.766 106 G HN 0.715 nan 8.290 nan 0.000 0.552 107 L N -0.212 121.049 121.223 0.063 0.000 2.599 107 L HA 0.265 4.398 4.340 -0.344 0.000 0.230 107 L C 1.254 178.188 176.870 0.107 0.000 1.141 107 L CA -0.107 54.808 54.840 0.125 0.000 0.877 107 L CB -0.195 41.930 42.059 0.109 0.000 1.009 107 L HN 0.148 nan 8.230 nan 0.000 0.447 108 L N 0.119 121.347 121.223 0.008 0.000 4.491 108 L HA -0.336 3.798 4.340 -0.344 0.000 0.433 108 L C 1.228 177.990 176.870 -0.180 0.000 1.135 108 L CA 0.478 55.265 54.840 -0.088 0.000 0.971 108 L CB -2.420 39.594 42.059 -0.076 0.000 1.949 108 L HN 0.566 nan 8.230 nan 0.000 0.953 109 G N -1.119 107.588 108.800 -0.155 0.000 2.148 109 G HA2 -0.318 3.435 3.960 -0.344 0.000 0.254 109 G HA3 -0.318 3.435 3.960 -0.344 0.000 0.254 109 G C 0.585 175.268 174.900 -0.361 0.000 0.981 109 G CA 0.451 45.421 45.100 -0.217 0.000 0.670 109 G HN 0.396 nan 8.290 nan 0.000 0.528 110 L N -1.955 119.009 121.223 -0.431 0.000 2.577 110 L HA 0.466 4.600 4.340 -0.344 0.000 0.225 110 L C 0.588 176.931 176.870 -0.878 0.000 1.053 110 L CA 0.226 54.576 54.840 -0.816 0.000 0.866 110 L CB 0.213 41.582 42.059 -1.150 0.000 1.132 110 L HN 0.146 nan 8.230 nan 0.000 0.486 111 F N 0.055 119.917 119.950 -0.145 0.000 2.508 111 F HA 0.643 4.955 4.527 -0.358 0.000 0.325 111 F C 0.505 176.265 175.800 -0.066 0.000 1.090 111 F CA -1.125 56.820 58.000 -0.091 0.000 0.945 111 F CB 1.053 40.013 39.000 -0.067 0.000 1.156 111 F HN -0.244 nan 8.300 nan 0.000 0.463 112 A N 2.904 125.794 122.820 0.118 0.000 2.322 112 A HA 0.697 4.811 4.320 -0.344 0.000 0.269 112 A C -2.187 175.442 177.584 0.075 0.000 1.094 112 A CA -1.290 50.784 52.037 0.061 0.000 0.807 112 A CB -0.310 18.710 19.000 0.034 0.000 1.047 112 A HN 0.594 nan 8.150 nan 0.000 0.487 123 Q N 1.745 121.569 119.800 0.040 0.000 2.314 123 Q HA 0.654 4.788 4.340 -0.344 0.000 0.257 123 Q C -0.525 175.493 176.000 0.029 0.000 0.975 123 Q CA -0.338 55.493 55.803 0.046 0.000 0.933 123 Q CB 1.750 30.521 28.738 0.056 0.000 1.195 123 Q HN 0.527 nan 8.270 nan 0.000 0.426 124 V N 3.846 123.782 119.914 0.036 0.000 3.155 124 V HA 0.442 4.356 4.120 -0.344 0.000 0.272 124 V C -2.060 174.056 176.094 0.036 0.000 1.639 124 V CA -0.581 61.730 62.300 0.018 0.000 1.006 124 V CB 2.170 33.977 31.823 -0.026 0.000 1.244 124 V HN 0.718 nan 8.190 nan 0.000 0.458 125 I N 4.165 124.740 120.570 0.009 0.000 2.534 125 I HA 0.876 4.840 4.170 -0.344 0.000 0.288 125 I C -0.202 175.916 176.117 0.002 0.000 1.077 125 I CA -0.341 60.977 61.300 0.030 0.000 1.051 125 I CB 1.930 39.946 38.000 0.026 0.000 1.234 125 I HN 0.965 nan 8.210 nan 0.000 0.425 126 A N 5.396 128.246 122.820 0.049 0.000 2.587 126 A HA 0.871 4.985 4.320 -0.344 0.000 0.293 126 A C -1.603 176.027 177.584 0.076 0.000 1.087 126 A CA -0.540 51.516 52.037 0.032 0.000 0.692 126 A CB 2.146 21.154 19.000 0.014 0.000 1.291 126 A HN 0.334 nan 8.150 nan 0.000 0.407 127 V N 2.336 122.320 119.914 0.115 0.000 2.376 127 V HA 0.408 4.322 4.120 -0.344 0.000 0.287 127 V C -0.331 175.749 176.094 -0.024 0.000 1.015 127 V CA -0.383 61.956 62.300 0.065 0.000 0.834 127 V CB 1.065 33.038 31.823 0.249 0.000 1.001 127 V HN 0.980 nan 8.190 nan 0.000 0.428 128 E N 4.052 124.111 120.200 -0.236 0.000 2.202 128 E HA 0.676 4.819 4.350 -0.344 0.000 0.272 128 E C -1.613 174.613 176.600 -0.624 0.000 0.951 128 E CA -0.777 55.470 56.400 -0.255 0.000 0.813 128 E CB 1.925 31.517 29.700 -0.180 0.000 1.151 128 E HN 0.390 nan 8.360 nan 0.000 0.398 129 F N 1.879 121.639 119.950 -0.317 0.000 2.359 129 F HA 0.279 4.607 4.527 -0.331 0.000 0.369 129 F C -0.596 175.099 175.800 -0.174 0.000 1.084 129 F CA -0.932 56.783 58.000 -0.475 0.000 1.096 129 F CB 0.955 39.579 39.000 -0.626 0.000 1.335 129 F HN 0.310 nan 8.300 nan 0.000 0.457 130 D N 0.727 121.038 120.400 -0.149 0.000 2.198 130 D HA 0.283 4.716 4.640 -0.344 0.000 0.245 130 D C 1.112 177.544 176.300 0.221 0.000 1.079 130 D CA -0.064 53.899 54.000 -0.061 0.000 0.854 130 D CB 1.736 42.260 40.800 -0.460 0.000 1.148 130 D HN 0.529 nan 8.370 nan 0.000 0.456 131 T N -3.039 111.653 114.554 0.230 0.000 3.040 131 T HA 0.300 4.444 4.350 -0.344 0.000 0.266 131 T C 0.574 175.350 174.700 0.127 0.000 1.005 131 T CA -0.393 61.814 62.100 0.179 0.000 0.906 131 T CB -0.561 68.396 68.868 0.149 0.000 1.082 131 T HN 0.262 nan 8.240 nan 0.000 0.531 132 F N 0.026 120.060 119.950 0.141 0.000 2.470 132 F HA 0.827 5.148 4.527 -0.344 0.000 0.329 132 F C 0.165 176.081 175.800 0.193 0.000 1.072 132 F CA -1.959 56.124 58.000 0.137 0.000 0.989 132 F CB 0.062 nan 39.000 nan 0.000 1.193 132 F HN 0.572 nan 8.300 nan 0.000 0.481 139 T N -0.850 113.505 114.554 -0.331 0.000 3.288 139 T HA 0.578 4.722 4.350 -0.344 0.000 0.293 139 T C -0.137 174.640 174.700 0.129 0.000 1.008 139 T CA 0.535 62.629 62.100 -0.010 0.000 0.929 139 T CB -0.652 nan 68.868 nan 0.000 1.152 139 T HN 1.743 nan 8.240 nan 0.000 0.517 140 W N -1.492 119.706 121.300 -0.169 0.000 3.066 140 W HA 0.540 5.093 4.660 -0.178 0.000 0.330 140 W C -0.952 175.481 176.519 -0.142 0.000 1.253 140 W CA -1.045 56.184 57.345 -0.193 0.000 1.187 140 W CB 0.369 29.557 29.460 -0.452 0.000 1.434 140 W HN 0.046 nan 8.180 nan 0.000 0.572 141 D N 2.949 123.418 120.400 0.115 0.000 2.359 141 D HA 0.251 4.685 4.640 -0.344 0.000 0.250 141 D C -1.179 175.222 176.300 0.168 0.000 1.264 141 D CA -1.140 52.893 54.000 0.056 0.000 0.911 141 D CB 0.537 nan 40.800 nan 0.000 1.056 141 D HN 0.434 nan 8.370 nan 0.000 0.499 142 P HA -0.181 nan 4.420 nan 0.000 0.229 142 P C 1.313 178.706 177.300 0.154 0.000 1.150 142 P CA 1.310 64.487 63.100 0.129 0.000 0.765 142 P CB -0.262 31.408 31.700 -0.051 0.000 0.783 143 N N -1.066 117.698 118.700 0.107 0.000 2.396 143 N HA -0.005 4.528 4.740 -0.344 0.000 0.180 143 N C 0.995 176.568 175.510 0.106 0.000 1.028 143 N CA 1.266 54.367 53.050 0.085 0.000 0.893 143 N CB -0.653 nan 38.487 nan 0.000 0.967 143 N HN 0.439 nan 8.380 nan 0.000 0.440 144 Y N -1.029 119.366 120.300 0.158 0.000 2.588 144 Y HA 0.734 5.078 4.550 -0.344 0.000 0.343 144 Y C -2.731 173.299 175.900 0.218 0.000 1.065 144 Y CA -2.557 55.630 58.100 0.145 0.000 1.038 144 Y CB 0.823 nan 38.460 nan 0.000 1.297 144 Y HN 0.134 nan 8.280 nan 0.000 0.467 145 P HA 0.224 nan 4.420 nan 0.000 0.271 145 P C -0.905 176.606 177.300 0.352 0.000 1.238 145 P CA 1.111 64.351 63.100 0.233 0.000 0.794 145 P CB 0.782 32.527 31.700 0.076 0.000 0.959 146 H N -1.564 117.601 119.070 0.159 0.000 3.042 146 H HA 0.497 5.033 4.556 -0.033 0.000 0.346 146 H C -1.383 173.877 175.328 -0.112 0.000 1.294 146 H CA -1.024 55.050 56.048 0.044 0.000 1.141 146 H CB 0.412 30.059 29.762 -0.191 0.000 1.872 146 H HN 0.209 nan 8.280 nan 0.000 0.541 147 I N 1.353 121.760 120.570 -0.273 0.000 2.354 147 I HA 0.529 4.493 4.170 -0.344 0.000 0.292 147 I C 0.494 176.383 176.117 -0.381 0.000 0.989 147 I CA -0.419 60.503 61.300 -0.630 0.000 1.188 147 I CB 1.780 39.374 38.000 -0.676 0.000 1.342 147 I HN 0.761 nan 8.210 nan 0.000 0.457 148 G N 6.586 115.120 108.800 -0.444 0.000 2.571 148 G HA2 0.733 4.487 3.960 -0.344 0.000 0.304 148 G HA3 0.733 4.487 3.960 -0.344 0.000 0.304 148 G C -1.025 173.764 174.900 -0.185 0.000 1.314 148 G CA -0.535 44.438 45.100 -0.212 0.000 0.975 148 G HN 0.442 nan 8.290 nan 0.000 0.485 149 I N 1.500 122.000 120.570 -0.116 0.000 2.359 149 I HA 0.281 4.244 4.170 -0.344 0.000 0.294 149 I C -0.917 175.161 176.117 -0.065 0.000 0.987 149 I CA -0.764 60.495 61.300 -0.067 0.000 1.225 149 I CB 1.897 39.871 38.000 -0.043 0.000 1.366 149 I HN 0.245 nan 8.210 nan 0.000 0.466 150 D N 6.080 126.486 120.400 0.009 0.000 2.278 150 D HA 0.476 4.909 4.640 -0.344 0.000 0.245 150 D C -0.707 175.644 176.300 0.085 0.000 1.052 150 D CA -0.203 53.830 54.000 0.054 0.000 0.834 150 D CB 2.777 43.696 40.800 0.199 0.000 1.194 150 D HN 0.025 nan 8.370 nan 0.000 0.481 151 V N 2.224 122.184 119.914 0.075 0.000 2.483 151 V HA 0.304 4.218 4.120 -0.344 0.000 0.297 151 V C 0.861 177.017 176.094 0.103 0.000 1.027 151 V CA -0.506 61.852 62.300 0.096 0.000 0.855 151 V CB 1.185 33.077 31.823 0.116 0.000 0.995 151 V HN 0.836 nan 8.190 nan 0.000 0.424 152 N N 3.798 122.562 118.700 0.108 0.000 1.188 152 N HA -0.320 4.214 4.740 -0.344 0.000 0.128 152 N C 1.319 176.922 175.510 0.154 0.000 0.759 152 N CA 2.058 55.172 53.050 0.108 0.000 0.905 152 N CB -1.219 37.316 38.487 0.080 0.000 1.156 152 N HN 0.897 nan 8.380 nan 0.000 0.553 153 S N 0.154 115.922 115.700 0.114 0.000 2.605 153 S HA 0.399 4.662 4.470 -0.344 0.000 0.217 153 S C 0.455 175.072 174.600 0.028 0.000 0.958 153 S CA 0.193 58.459 58.200 0.109 0.000 0.919 153 S CB -0.310 62.935 63.200 0.076 0.000 0.780 153 S HN 0.525 nan 8.310 nan 0.000 0.507 154 I N 2.934 123.520 120.570 0.026 0.000 2.307 154 I HA 0.272 4.235 4.170 -0.344 0.000 0.287 154 I C 0.233 176.310 176.117 -0.067 0.000 1.054 154 I CA -0.409 60.877 61.300 -0.023 0.000 1.218 154 I CB 0.570 38.572 38.000 0.003 0.000 1.398 154 I HN -0.125 nan 8.210 nan 0.000 0.475 155 R N 3.854 124.257 120.500 -0.162 0.000 2.441 155 R HA 0.300 4.434 4.340 -0.344 0.000 0.284 155 R C 0.475 176.740 176.300 -0.058 0.000 1.070 155 R CA -0.296 55.683 56.100 -0.202 0.000 1.047 155 R CB 0.873 30.936 30.300 -0.395 0.000 1.016 155 R HN 0.659 nan 8.270 nan 0.000 0.477 156 S N 0.488 116.157 115.700 -0.051 0.000 3.711 156 S HA -0.114 4.150 4.470 -0.344 0.000 0.374 156 S C 1.250 175.823 174.600 -0.045 0.000 0.969 156 S CA 0.542 58.742 58.200 -0.001 0.000 1.198 156 S CB -1.503 61.802 63.200 0.175 0.000 0.903 156 S HN 0.692 nan 8.310 nan 0.000 0.493 157 V N -2.277 117.537 119.914 -0.168 0.000 2.867 157 V HA 0.226 4.139 4.120 -0.344 0.000 0.260 157 V C 0.695 176.565 176.094 -0.373 0.000 1.099 157 V CA 1.988 64.112 62.300 -0.294 0.000 1.122 157 V CB -0.375 31.139 31.823 -0.514 0.000 0.708 157 V HN 0.633 nan 8.190 nan 0.000 0.490 158 K N -0.241 119.989 120.400 -0.283 0.000 2.572 158 K HA 0.542 4.656 4.320 -0.344 0.000 0.263 158 K C -0.743 175.831 176.600 -0.042 0.000 0.932 158 K CA 0.196 56.391 56.287 -0.153 0.000 0.838 158 K CB 2.206 34.583 32.500 -0.205 0.000 1.366 158 K HN 0.435 nan 8.250 nan 0.000 0.425 159 T N -1.521 113.059 114.554 0.043 0.000 2.778 159 T HA 0.732 4.876 4.350 -0.344 0.000 0.293 159 T C -1.437 173.326 174.700 0.106 0.000 1.144 159 T CA -0.759 61.391 62.100 0.083 0.000 1.010 159 T CB 1.651 70.630 68.868 0.185 0.000 1.325 159 T HN 0.415 nan 8.240 nan 0.000 0.515 160 V N -0.290 119.701 119.914 0.127 0.000 3.000 160 V HA 0.757 4.670 4.120 -0.344 0.000 0.300 160 V C -0.274 175.953 176.094 0.222 0.000 1.251 160 V CA -0.185 62.213 62.300 0.163 0.000 0.972 160 V CB 1.503 33.419 31.823 0.154 0.000 1.065 160 V HN 1.526 nan 8.190 nan 0.000 0.431 161 K N 3.651 124.203 120.400 0.252 0.000 2.436 161 K HA 0.434 4.547 4.320 -0.344 0.000 0.275 161 K C -0.984 175.838 176.600 0.369 0.000 0.999 161 K CA 0.656 57.117 56.287 0.290 0.000 0.980 161 K CB 0.461 33.109 32.500 0.246 0.000 0.919 161 K HN 1.276 nan 8.250 nan 0.000 0.484 162 W N 1.321 122.652 121.300 0.052 0.000 3.033 162 W HA 0.501 4.903 4.660 -0.431 0.000 0.336 162 W C -1.546 174.945 176.519 -0.048 0.000 1.173 162 W CA -0.996 56.233 57.345 -0.194 0.000 1.185 162 W CB 1.758 31.047 29.460 -0.284 0.000 1.425 162 W HN 0.677 nan 8.180 nan 0.000 0.536 163 D N 3.933 123.906 120.400 -0.711 0.000 2.308 163 D HA 0.233 4.666 4.640 -0.344 0.000 0.242 163 D C -0.582 175.112 176.300 -1.010 0.000 1.059 163 D CA -0.666 53.007 54.000 -0.545 0.000 0.830 163 D CB 2.018 42.792 40.800 -0.044 0.000 1.161 163 D HN 0.317 nan 8.370 nan 0.000 0.494 164 R N 2.161 122.160 120.500 -0.836 0.000 2.357 164 R HA 0.365 4.498 4.340 -0.344 0.000 0.296 164 R C -0.444 175.649 176.300 -0.345 0.000 1.052 164 R CA -0.374 55.319 56.100 -0.679 0.000 0.988 164 R CB 0.770 30.796 30.300 -0.458 0.000 1.025 164 R HN 0.355 nan 8.270 nan 0.000 0.469 165 R N 3.207 123.571 120.500 -0.226 0.000 2.521 165 R HA 0.091 4.224 4.340 -0.344 0.000 0.295 165 R C -1.359 174.879 176.300 -0.103 0.000 1.183 165 R CA -0.788 55.166 56.100 -0.244 0.000 0.957 165 R CB 1.337 31.323 30.300 -0.523 0.000 1.171 165 R HN 0.715 nan 8.270 nan 0.000 0.494 166 D N 1.059 121.409 120.400 -0.083 0.000 2.586 166 D HA 0.018 4.451 4.640 -0.344 0.000 0.234 166 D C 1.353 177.643 176.300 -0.018 0.000 1.132 166 D CA 2.426 56.404 54.000 -0.038 0.000 0.860 166 D CB 0.536 41.309 40.800 -0.045 0.000 1.159 166 D HN 0.745 nan 8.370 nan 0.000 0.490 167 G N 2.875 111.684 108.800 0.016 0.000 2.189 167 G HA2 -0.341 3.412 3.960 -0.344 0.000 0.267 167 G HA3 -0.341 3.412 3.960 -0.344 0.000 0.267 167 G C 0.245 175.167 174.900 0.036 0.000 0.975 167 G CA 0.411 45.526 45.100 0.026 0.000 0.644 167 G HN 0.603 nan 8.290 nan 0.000 0.537 168 Q N 0.688 120.514 119.800 0.042 0.000 2.257 168 Q HA 0.553 4.687 4.340 -0.344 0.000 0.255 168 Q C -0.120 175.967 176.000 0.145 0.000 0.920 168 Q CA -0.311 55.536 55.803 0.074 0.000 0.927 168 Q CB 1.419 30.159 28.738 0.004 0.000 1.229 168 Q HN 0.245 nan 8.270 nan 0.000 0.433 169 S N 2.196 117.955 115.700 0.099 0.000 2.531 169 S HA 0.174 4.438 4.470 -0.344 0.000 0.279 169 S C -0.518 174.044 174.600 -0.063 0.000 1.305 169 S CA -0.421 57.780 58.200 0.001 0.000 1.058 169 S CB 0.253 63.456 63.200 0.006 0.000 0.899 169 S HN 0.366 nan 8.310 nan 0.000 0.493 170 L N 4.640 125.617 121.223 -0.410 0.000 2.276 170 L HA 0.356 4.490 4.340 -0.344 0.000 0.286 170 L C -0.278 176.271 176.870 -0.535 0.000 1.024 170 L CA -0.061 54.391 54.840 -0.647 0.000 0.826 170 L CB 0.818 42.262 42.059 -1.025 0.000 1.211 170 L HN 0.488 nan 8.230 nan 0.000 0.422 171 N N 3.335 121.835 118.700 -0.334 0.000 2.472 171 N HA 0.611 5.145 4.740 -0.344 0.000 0.277 171 N C -0.656 174.660 175.510 -0.324 0.000 1.081 171 N CA -0.436 52.457 53.050 -0.262 0.000 0.973 171 N CB 1.743 40.145 38.487 -0.142 0.000 1.105 171 N HN 0.428 nan 8.380 nan 0.000 0.470 172 V N 2.187 121.815 119.914 -0.477 0.000 2.735 172 V HA 0.589 4.503 4.120 -0.344 0.000 0.310 172 V C -0.654 175.149 176.094 -0.486 0.000 1.061 172 V CA -0.810 61.160 62.300 -0.551 0.000 0.913 172 V CB 1.799 33.039 31.823 -0.971 0.000 1.005 172 V HN 0.574 nan 8.190 nan 0.000 0.428 173 L N 5.290 126.375 121.223 -0.231 0.000 2.372 173 L HA 0.729 4.862 4.340 -0.344 0.000 0.274 173 L C -0.873 175.989 176.870 -0.013 0.000 0.988 173 L CA -0.090 54.684 54.840 -0.111 0.000 0.833 173 L CB 1.790 43.812 42.059 -0.061 0.000 1.236 173 L HN 0.452 nan 8.230 nan 0.000 0.410 174 V N 3.859 123.805 119.914 0.053 0.000 2.384 174 V HA 0.739 4.653 4.120 -0.344 0.000 0.287 174 V C 0.143 176.339 176.094 0.170 0.000 1.020 174 V CA -0.155 62.248 62.300 0.170 0.000 0.850 174 V CB 1.735 33.735 31.823 0.295 0.000 0.987 174 V HN 0.880 nan 8.190 nan 0.000 0.436 175 T N 1.831 116.446 114.554 0.102 0.000 2.907 175 T HA 0.792 4.936 4.350 -0.344 0.000 0.292 175 T C -1.184 173.447 174.700 -0.115 0.000 1.043 175 T CA -0.646 61.439 62.100 -0.026 0.000 1.003 175 T CB 2.154 70.982 68.868 -0.066 0.000 1.084 175 T HN 0.356 nan 8.240 nan 0.000 0.483 176 F N 2.468 122.051 119.950 -0.611 0.000 2.539 176 F HA 0.595 4.915 4.527 -0.346 0.000 0.318 176 F C -0.988 174.546 175.800 -0.443 0.000 1.135 176 F CA -1.156 56.451 58.000 -0.656 0.000 0.915 176 F CB 1.880 40.090 39.000 -1.317 0.000 1.176 176 F HN 0.731 nan 8.300 nan 0.000 0.440 177 N N 7.586 125.659 118.700 -1.045 0.000 2.446 177 N HA 0.394 4.928 4.740 -0.344 0.000 0.265 177 N C -2.415 172.487 175.510 -1.013 0.000 0.975 177 N CA -2.307 50.292 53.050 -0.752 0.000 0.928 177 N CB 2.541 40.764 38.487 -0.440 0.000 1.160 177 N HN 0.267 nan 8.380 nan 0.000 0.495 178 P HA 0.001 nan 4.420 nan 0.000 0.220 178 P C 0.948 178.097 177.300 -0.253 0.000 1.148 178 P CA 0.927 63.796 63.100 -0.384 0.000 0.803 178 P CB 0.486 32.117 31.700 -0.116 0.000 0.782 179 S N -0.930 114.632 115.700 -0.230 0.000 2.368 179 S HA -0.105 4.159 4.470 -0.344 0.000 0.224 179 S C 1.861 176.367 174.600 -0.156 0.000 1.029 179 S CA 1.976 60.086 58.200 -0.151 0.000 0.988 179 S CB -1.235 61.892 63.200 -0.123 0.000 0.838 179 S HN 0.381 nan 8.310 nan 0.000 0.462 180 T N -1.649 112.776 114.554 -0.215 0.000 3.014 180 T HA 0.290 4.434 4.350 -0.344 0.000 0.250 180 T C 0.661 175.245 174.700 -0.194 0.000 1.060 180 T CA -0.169 61.824 62.100 -0.178 0.000 1.040 180 T CB -0.108 68.659 68.868 -0.167 0.000 0.971 180 T HN 0.287 nan 8.240 nan 0.000 0.497 181 R N 0.459 120.770 120.500 -0.316 0.000 3.875 181 R HA -0.119 4.015 4.340 -0.344 0.000 0.321 181 R C -1.198 175.040 176.300 -0.103 0.000 1.196 181 R CA 0.539 56.502 56.100 -0.228 0.000 0.868 181 R CB -2.461 27.834 30.300 -0.008 0.000 1.333 181 R HN 0.450 nan 8.270 nan 0.000 0.522 182 N N 0.948 119.504 118.700 -0.240 0.000 2.458 182 N HA 0.255 4.788 4.740 -0.344 0.000 0.270 182 N C -0.689 174.831 175.510 0.017 0.000 1.102 182 N CA -0.318 52.683 53.050 -0.082 0.000 0.967 182 N CB 0.923 39.348 38.487 -0.104 0.000 1.078 182 N HN 0.085 nan 8.380 nan 0.000 0.471 183 L N 3.064 124.415 121.223 0.213 0.000 2.264 183 L HA 0.414 4.547 4.340 -0.344 0.000 0.287 183 L C -0.943 176.034 176.870 0.178 0.000 1.039 183 L CA -0.360 54.659 54.840 0.297 0.000 0.829 183 L CB 0.280 42.551 42.059 0.354 0.000 1.211 183 L HN 0.464 nan 8.230 nan 0.000 0.427 184 D N 4.318 124.788 120.400 0.116 0.000 2.185 184 D HA 0.500 4.934 4.640 -0.344 0.000 0.247 184 D C -0.854 175.509 176.300 0.106 0.000 1.027 184 D CA -0.128 53.925 54.000 0.087 0.000 0.861 184 D CB 2.595 43.414 40.800 0.032 0.000 1.202 184 D HN 0.249 nan 8.370 nan 0.000 0.453 185 V N 1.870 121.843 119.914 0.098 0.000 2.483 185 V HA 0.369 4.283 4.120 -0.344 0.000 0.297 185 V C -0.210 175.932 176.094 0.079 0.000 1.027 185 V CA -0.767 61.594 62.300 0.101 0.000 0.855 185 V CB 2.101 33.985 31.823 0.101 0.000 0.995 185 V HN 0.281 nan 8.190 nan 0.000 0.424 186 V N 3.694 123.644 119.914 0.060 0.000 2.531 186 V HA 0.898 4.812 4.120 -0.344 0.000 0.301 186 V C 0.048 176.164 176.094 0.036 0.000 1.034 186 V CA -0.403 61.927 62.300 0.050 0.000 0.865 186 V CB 1.818 33.651 31.823 0.017 0.000 0.995 186 V HN 1.021 nan 8.190 nan 0.000 0.424 187 A N 3.488 126.363 122.820 0.092 0.000 2.371 187 A HA 1.004 5.118 4.320 -0.344 0.000 0.311 187 A C -0.194 177.444 177.584 0.090 0.000 1.068 187 A CA -0.366 51.709 52.037 0.063 0.000 0.744 187 A CB 2.005 21.090 19.000 0.142 0.000 1.239 187 A HN 1.010 nan 8.150 nan 0.000 0.435 188 T N -1.031 113.496 114.554 -0.046 0.000 2.900 188 T HA 0.709 4.853 4.350 -0.344 0.000 0.303 188 T C -0.887 173.742 174.700 -0.118 0.000 1.142 188 T CA -0.482 61.597 62.100 -0.036 0.000 1.007 188 T CB 0.807 69.662 68.868 -0.021 0.000 1.156 188 T HN 0.447 nan 8.240 nan 0.000 0.490 189 Y N 0.660 121.021 120.300 0.100 0.000 2.519 189 Y HA 0.424 4.762 4.550 -0.354 0.000 0.324 189 Y C 2.284 178.197 175.900 0.022 0.000 1.214 189 Y CA -0.289 57.851 58.100 0.066 0.000 1.260 189 Y CB 1.630 40.149 38.460 0.099 0.000 1.311 189 Y HN 0.903 nan 8.280 nan 0.000 0.505 190 S N -0.928 114.892 115.700 0.199 0.000 2.465 190 S HA -0.197 4.066 4.470 -0.344 0.000 0.241 190 S C 1.014 175.660 174.600 0.076 0.000 1.000 190 S CA 1.489 59.748 58.200 0.098 0.000 0.964 190 S CB -0.391 62.853 63.200 0.074 0.000 0.763 190 S HN 0.840 nan 8.310 nan 0.000 0.512 191 D N 0.207 120.663 120.400 0.093 0.000 2.340 191 D HA 0.199 4.633 4.640 -0.344 0.000 0.220 191 D C 1.454 177.780 176.300 0.045 0.000 1.039 191 D CA 0.753 54.785 54.000 0.052 0.000 0.866 191 D CB -0.408 40.412 40.800 0.035 0.000 0.913 191 D HN 0.605 nan 8.370 nan 0.000 0.523 192 G N -0.093 108.742 108.800 0.059 0.000 2.213 192 G HA2 -0.246 3.507 3.960 -0.344 0.000 0.226 192 G HA3 -0.246 3.507 3.960 -0.344 0.000 0.226 192 G C 0.442 175.348 174.900 0.010 0.000 0.992 192 G CA 0.127 45.243 45.100 0.027 0.000 0.632 192 G HN 0.413 nan 8.290 nan 0.000 0.511 193 T N 1.683 116.261 114.554 0.040 0.000 2.905 193 T HA 0.376 4.520 4.350 -0.344 0.000 0.299 193 T C 0.440 175.048 174.700 -0.153 0.000 1.024 193 T CA 0.836 62.913 62.100 -0.038 0.000 1.151 193 T CB 1.016 69.932 68.868 0.079 0.000 0.987 193 T HN 0.626 nan 8.240 nan 0.000 0.535 194 R N 2.201 122.510 120.500 -0.319 0.000 2.686 194 R HA 0.505 4.638 4.340 -0.344 0.000 0.286 194 R C -1.704 174.315 176.300 -0.469 0.000 0.969 194 R CA -0.760 55.166 56.100 -0.290 0.000 0.898 194 R CB 1.155 31.390 30.300 -0.110 0.000 1.183 194 R HN 0.626 nan 8.270 nan 0.000 0.456 195 Y N 1.624 121.988 120.300 0.106 0.000 2.425 195 Y HA 0.338 4.727 4.550 -0.267 0.000 0.344 195 Y C -0.429 175.513 175.900 0.069 0.000 0.969 195 Y CA -0.816 57.357 58.100 0.122 0.000 1.052 195 Y CB 2.147 40.720 38.460 0.189 0.000 1.215 195 Y HN 0.580 nan 8.280 nan 0.000 0.451 196 E N 1.109 121.427 120.200 0.198 0.000 2.356 196 E HA 0.789 4.933 4.350 -0.344 0.000 0.275 196 E C -2.074 174.591 176.600 0.108 0.000 0.904 196 E CA -1.210 55.264 56.400 0.123 0.000 0.757 196 E CB 2.946 32.694 29.700 0.080 0.000 1.232 196 E HN 0.438 nan 8.360 nan 0.000 0.442 197 V N 1.130 121.096 119.914 0.087 0.000 2.924 197 V HA 0.641 4.555 4.120 -0.344 0.000 0.300 197 V C -1.780 174.372 176.094 0.095 0.000 1.227 197 V CA 0.116 62.467 62.300 0.084 0.000 0.954 197 V CB 2.202 34.059 31.823 0.057 0.000 1.055 197 V HN 1.005 nan 8.190 nan 0.000 0.429 198 S N 5.479 121.250 115.700 0.119 0.000 2.564 198 S HA 0.858 5.122 4.470 -0.344 0.000 0.274 198 S C -1.397 173.343 174.600 0.233 0.000 1.124 198 S CA -0.674 57.613 58.200 0.145 0.000 0.869 198 S CB 1.965 65.221 63.200 0.093 0.000 1.105 198 S HN 1.391 nan 8.310 nan 0.000 0.472 199 Y N 0.329 120.670 120.300 0.069 0.000 2.513 199 Y HA 0.456 4.806 4.550 -0.334 0.000 0.340 199 Y C -0.715 175.235 175.900 0.084 0.000 1.055 199 Y CA -0.578 57.562 58.100 0.068 0.000 1.020 199 Y CB 1.622 40.124 38.460 0.071 0.000 1.301 199 Y HN 0.946 nan 8.280 nan 0.000 0.453 200 E N 4.123 124.083 120.200 -0.399 0.000 2.290 200 E HA 0.452 4.596 4.350 -0.344 0.000 0.277 200 E C -1.776 174.688 176.600 -0.227 0.000 1.035 200 E CA -0.275 55.972 56.400 -0.255 0.000 0.873 200 E CB 1.328 30.857 29.700 -0.285 0.000 1.029 200 E HN 0.475 nan 8.360 nan 0.000 0.419 201 V N 5.290 125.238 119.914 0.055 0.000 2.697 201 V HA 0.122 4.036 4.120 -0.344 0.000 0.300 201 V C -1.432 174.748 176.094 0.142 0.000 1.115 201 V CA -0.881 61.481 62.300 0.103 0.000 0.912 201 V CB 1.941 33.871 31.823 0.179 0.000 1.024 201 V HN 0.744 nan 8.190 nan 0.000 0.431 202 D N 5.211 125.638 120.400 0.045 0.000 2.374 202 D HA 0.132 4.566 4.640 -0.344 0.000 0.240 202 D C 1.376 177.621 176.300 -0.092 0.000 1.229 202 D CA 0.484 54.487 54.000 0.006 0.000 0.895 202 D CB 1.714 42.479 40.800 -0.058 0.000 1.046 202 D HN 0.658 nan 8.370 nan 0.000 0.498 203 V N 3.288 123.116 119.914 -0.142 0.000 2.546 203 V HA -0.263 3.651 4.120 -0.344 0.000 0.254 203 V C 1.989 177.877 176.094 -0.342 0.000 1.076 203 V CA 1.294 63.454 62.300 -0.233 0.000 1.087 203 V CB -0.661 30.996 31.823 -0.277 0.000 0.674 203 V HN 0.411 nan 8.190 nan 0.000 0.470 204 R N 1.834 121.959 120.500 -0.625 0.000 2.193 204 R HA -0.053 4.081 4.340 -0.344 0.000 0.229 204 R C 2.493 178.500 176.300 -0.488 0.000 1.110 204 R CA 1.458 56.886 56.100 -1.121 0.000 0.988 204 R CB -0.526 28.952 30.300 -1.370 0.000 0.871 204 R HN 0.825 nan 8.270 nan 0.000 0.458 205 S N -0.333 115.212 115.700 -0.259 0.000 2.562 205 S HA -0.010 4.254 4.470 -0.344 0.000 0.221 205 S C 1.679 176.260 174.600 -0.031 0.000 0.975 205 S CA 0.560 58.693 58.200 -0.110 0.000 0.918 205 S CB 0.389 63.546 63.200 -0.072 0.000 0.772 205 S HN 0.239 nan 8.310 nan 0.000 0.531 206 V N -3.028 116.873 119.914 -0.022 0.000 3.426 206 V HA 0.554 4.467 4.120 -0.344 0.000 0.271 206 V C -0.123 176.014 176.094 0.073 0.000 1.530 206 V CA -0.453 61.867 62.300 0.033 0.000 1.021 206 V CB -0.270 31.573 31.823 0.034 0.000 0.824 206 V HN 0.329 nan 8.190 nan 0.000 0.432 207 L N 2.407 123.696 121.223 0.110 0.000 2.370 207 L HA 0.662 4.796 4.340 -0.344 0.000 0.266 207 L C -2.525 174.594 176.870 0.416 0.000 1.002 207 L CA -1.995 52.961 54.840 0.194 0.000 0.818 207 L CB 3.012 45.160 42.059 0.149 0.000 1.325 207 L HN -0.038 nan 8.230 nan 0.000 0.418 208 P HA 0.104 nan 4.420 nan 0.000 0.275 208 P C -0.083 177.309 177.300 0.154 0.000 1.266 208 P CA -0.277 62.988 63.100 0.276 0.000 0.793 208 P CB 0.999 32.784 31.700 0.141 0.000 1.074 209 E N -0.529 119.488 120.200 -0.305 0.000 2.085 209 E HA -0.146 3.997 4.350 -0.344 0.000 0.194 209 E C -0.111 176.330 176.600 -0.265 0.000 0.994 209 E CA 1.487 57.469 56.400 -0.697 0.000 0.801 209 E CB -0.061 29.268 29.700 -0.619 0.000 0.743 209 E HN 0.464 nan 8.360 nan 0.000 0.453 210 W N 0.459 121.690 121.300 -0.116 0.000 2.573 210 W HA 0.371 4.825 4.660 -0.345 0.000 0.326 210 W C -0.238 176.260 176.519 -0.035 0.000 1.049 210 W CA -0.706 56.601 57.345 -0.064 0.000 1.220 210 W CB 1.255 30.627 29.460 -0.147 0.000 1.373 210 W HN -0.250 nan 8.180 nan 0.000 0.507 211 V N 0.160 120.184 119.914 0.184 0.000 3.167 211 V HA 0.710 4.623 4.120 -0.344 0.000 0.310 211 V C -0.713 175.394 176.094 0.023 0.000 1.207 211 V CA -1.833 60.505 62.300 0.064 0.000 1.059 211 V CB 2.193 34.014 31.823 -0.003 0.000 1.079 211 V HN 0.568 nan 8.190 nan 0.000 0.446 212 R N 0.064 120.512 120.500 -0.087 0.000 2.803 212 R HA 0.869 5.002 4.340 -0.344 0.000 0.276 212 R C -1.227 174.883 176.300 -0.316 0.000 0.978 212 R CA -0.602 55.419 56.100 -0.132 0.000 0.939 212 R CB 2.314 32.537 30.300 -0.129 0.000 1.179 212 R HN 0.998 nan 8.270 nan 0.000 0.472 213 V N -1.248 118.492 119.914 -0.290 0.000 2.769 213 V HA 1.018 4.931 4.120 -0.344 0.000 0.312 213 V C 0.020 175.887 176.094 -0.380 0.000 1.061 213 V CA -0.366 61.659 62.300 -0.459 0.000 0.931 213 V CB 1.618 33.268 31.823 -0.289 0.000 1.010 213 V HN 0.964 nan 8.190 nan 0.000 0.433 214 G N 1.796 110.060 108.800 -0.893 0.000 2.435 214 G HA2 0.647 4.401 3.960 -0.344 0.000 0.296 214 G HA3 0.647 4.401 3.960 -0.344 0.000 0.296 214 G C -2.065 172.235 174.900 -1.000 0.000 1.240 214 G CA -0.641 44.002 45.100 -0.763 0.000 0.872 214 G HN 0.706 nan 8.290 nan 0.000 0.480 215 F N -0.199 119.607 119.950 -0.239 0.000 2.603 215 F HA 0.859 5.170 4.527 -0.360 0.000 0.317 215 F C 0.425 176.230 175.800 0.009 0.000 1.066 215 F CA -0.783 57.149 58.000 -0.113 0.000 0.941 215 F CB 2.599 41.362 39.000 -0.395 0.000 1.291 215 F HN 0.552 nan 8.300 nan 0.000 0.472 216 S N 0.722 116.423 115.700 0.001 0.000 2.564 216 S HA 0.950 5.213 4.470 -0.344 0.000 0.274 216 S C -1.467 172.997 174.600 -0.226 0.000 1.124 216 S CA -0.212 57.859 58.200 -0.215 0.000 0.869 216 S CB 1.595 64.451 63.200 -0.573 0.000 1.105 216 S HN 1.166 nan 8.310 nan 0.000 0.472 217 A N 1.455 124.113 122.820 -0.270 0.000 2.610 217 A HA 0.998 5.111 4.320 -0.344 0.000 0.291 217 A C -1.061 176.285 177.584 -0.397 0.000 1.086 217 A CA -0.156 51.632 52.037 -0.414 0.000 0.677 217 A CB 1.017 19.683 19.000 -0.555 0.000 1.278 217 A HN 1.926 nan 8.150 nan 0.000 0.414 218 A N -0.097 122.437 122.820 -0.476 0.000 2.605 218 A HA 0.836 4.949 4.320 -0.344 0.000 0.294 218 A C -0.812 176.703 177.584 -0.114 0.000 1.062 218 A CA -0.073 51.822 52.037 -0.238 0.000 0.682 218 A CB 1.115 20.034 19.000 -0.134 0.000 1.278 218 A HN 1.638 nan 8.150 nan 0.000 0.410 219 S N -0.221 115.491 115.700 0.020 0.000 2.571 219 S HA 0.692 4.956 4.470 -0.344 0.000 0.284 219 S C 0.607 175.268 174.600 0.103 0.000 1.128 219 S CA -0.026 58.257 58.200 0.137 0.000 0.970 219 S CB 1.754 65.105 63.200 0.252 0.000 1.039 219 S HN 1.482 nan 8.310 nan 0.000 0.485 220 G N 1.303 110.168 108.800 0.109 0.000 3.348 220 G HA2 0.197 3.951 3.960 -0.344 0.000 0.180 220 G HA3 0.197 3.951 3.960 -0.344 0.000 0.180 220 G C 0.545 175.519 174.900 0.123 0.000 1.915 220 G CA -0.043 45.110 45.100 0.088 0.000 0.937 220 G HN 0.576 nan 8.290 nan 0.000 0.564 221 E N 0.305 120.576 120.200 0.117 0.000 2.208 221 E HA 0.029 4.172 4.350 -0.344 0.000 0.193 221 E C 0.694 177.435 176.600 0.235 0.000 0.988 221 E CA 0.592 57.080 56.400 0.145 0.000 0.828 221 E CB 0.025 29.783 29.700 0.097 0.000 0.763 221 E HN 0.264 nan 8.360 nan 0.000 0.478 222 Q N 0.185 120.088 119.800 0.171 0.000 2.230 222 Q HA 0.362 4.495 4.340 -0.344 0.000 0.253 222 Q C -0.750 175.352 176.000 0.170 0.000 0.919 222 Q CA -0.508 55.342 55.803 0.079 0.000 0.908 222 Q CB 1.051 29.793 28.738 0.007 0.000 1.245 222 Q HN 0.043 nan 8.270 nan 0.000 0.437 223 Y N -1.568 118.764 120.300 0.054 0.000 2.638 223 Y HA 0.781 5.126 4.550 -0.343 0.000 0.339 223 Y C -0.789 175.135 175.900 0.041 0.000 1.084 223 Y CA -1.304 56.836 58.100 0.068 0.000 1.068 223 Y CB 1.435 39.928 38.460 0.056 0.000 1.294 223 Y HN 0.608 nan 8.280 nan 0.000 0.480 224 Q N -0.797 119.117 119.800 0.191 0.000 2.721 224 Q HA 0.451 4.584 4.340 -0.344 0.000 0.282 224 Q C -1.606 174.358 176.000 -0.061 0.000 0.932 224 Q CA -0.974 54.831 55.803 0.004 0.000 0.816 224 Q CB 1.668 30.324 28.738 -0.136 0.000 1.506 224 Q HN 0.910 nan 8.270 nan 0.000 0.399 225 T N -0.929 113.579 114.554 -0.077 0.000 2.899 225 T HA 0.462 4.605 4.350 -0.344 0.000 0.295 225 T C -0.587 173.972 174.700 -0.235 0.000 1.033 225 T CA -0.187 61.895 62.100 -0.031 0.000 1.084 225 T CB 0.357 69.239 68.868 0.023 0.000 0.979 225 T HN 0.627 nan 8.240 nan 0.000 0.532 226 H N 0.331 119.428 119.070 0.045 0.000 2.675 226 H HA 0.380 4.718 4.556 -0.364 0.000 0.258 226 H C -0.466 174.858 175.328 -0.006 0.000 1.271 226 H CA -0.554 55.502 56.048 0.013 0.000 1.462 226 H CB 0.568 30.299 29.762 -0.051 0.000 1.467 226 H HN 0.653 nan 8.280 nan 0.000 0.501 227 T N 3.519 118.142 114.554 0.115 0.000 2.762 227 T HA 0.142 4.286 4.350 -0.344 0.000 0.303 227 T C 0.089 174.842 174.700 0.089 0.000 0.977 227 T CA -0.605 61.546 62.100 0.084 0.000 0.961 227 T CB 0.306 69.232 68.868 0.096 0.000 0.944 227 T HN 0.224 nan 8.240 nan 0.000 0.481 228 L N 4.300 125.498 121.223 -0.041 0.000 2.325 228 L HA 0.309 4.442 4.340 -0.344 0.000 0.284 228 L C 1.074 178.011 176.870 0.113 0.000 1.089 228 L CA 0.356 55.136 54.840 -0.100 0.000 0.836 228 L CB 0.212 41.977 42.059 -0.490 0.000 1.184 228 L HN 0.594 nan 8.230 nan 0.000 0.444 229 E N 1.912 122.249 120.200 0.228 0.000 2.140 229 E HA 0.076 4.220 4.350 -0.344 0.000 0.191 229 E C 0.007 176.831 176.600 0.373 0.000 0.973 229 E CA 0.787 57.361 56.400 0.290 0.000 0.829 229 E CB 0.219 30.029 29.700 0.183 0.000 0.781 229 E HN 0.747 nan 8.360 nan 0.000 0.466 230 S N -0.990 114.939 115.700 0.382 0.000 2.588 230 S HA 0.537 4.801 4.470 -0.344 0.000 0.269 230 S C -2.068 172.834 174.600 0.504 0.000 1.157 230 S CA -1.082 57.294 58.200 0.293 0.000 0.824 230 S CB 1.804 65.110 63.200 0.177 0.000 1.126 230 S HN 0.231 nan 8.310 nan 0.000 0.464 231 W N 1.812 123.256 121.300 0.240 0.000 4.020 231 W HA 0.627 5.090 4.660 -0.329 0.000 0.293 231 W C -1.601 175.167 176.519 0.415 0.000 1.236 231 W CA -0.160 57.428 57.345 0.405 0.000 1.265 231 W CB 1.225 30.998 29.460 0.522 0.000 1.248 231 W HN 1.289 nan 8.180 nan 0.000 0.501 232 S N 4.647 120.529 115.700 0.303 0.000 2.542 232 S HA 0.907 5.170 4.470 -0.344 0.000 0.293 232 S C -1.537 172.943 174.600 -0.201 0.000 1.089 232 S CA -0.635 57.526 58.200 -0.065 0.000 0.961 232 S CB 2.739 65.936 63.200 -0.004 0.000 1.062 232 S HN 0.766 nan 8.310 nan 0.000 0.483 233 F N 0.564 120.042 119.950 -0.787 0.000 2.641 233 F HA 0.715 5.033 4.527 -0.348 0.000 0.308 233 F C -0.958 174.444 175.800 -0.663 0.000 1.105 233 F CA 0.011 57.569 58.000 -0.736 0.000 0.964 233 F CB 2.099 40.417 39.000 -1.137 0.000 1.294 233 F HN 0.885 nan 8.300 nan 0.000 0.442 234 T N 2.908 116.837 114.554 -1.042 0.000 2.956 234 T HA 0.692 4.835 4.350 -0.344 0.000 0.312 234 T C -1.819 172.484 174.700 -0.661 0.000 1.151 234 T CA -0.253 61.476 62.100 -0.617 0.000 1.024 234 T CB 1.138 69.804 68.868 -0.336 0.000 1.140 234 T HN 1.026 nan 8.240 nan 0.000 0.473 235 S N 2.020 117.570 115.700 -0.250 0.000 2.536 235 S HA 0.785 5.049 4.470 -0.344 0.000 0.271 235 S C -0.892 173.715 174.600 0.012 0.000 1.134 235 S CA -0.789 57.386 58.200 -0.042 0.000 0.897 235 S CB 2.005 65.306 63.200 0.170 0.000 1.094 235 S HN 0.809 nan 8.310 nan 0.000 0.473 236 T N 2.703 117.268 114.554 0.019 0.000 3.071 236 T HA 0.438 4.581 4.350 -0.344 0.000 0.311 236 T C -1.044 173.642 174.700 -0.023 0.000 1.042 236 T CA -0.615 61.481 62.100 -0.007 0.000 1.028 236 T CB 0.518 69.372 68.868 -0.023 0.000 1.068 236 T HN 0.721 nan 8.240 nan 0.000 0.451 237 L N 5.419 126.598 121.223 -0.073 0.000 2.410 237 L HA 0.509 4.642 4.340 -0.344 0.000 0.273 237 L C -0.277 176.501 176.870 -0.154 0.000 1.152 237 L CA -0.262 54.496 54.840 -0.137 0.000 0.855 237 L CB 0.478 42.385 42.059 -0.254 0.000 1.129 237 L HN 0.474 nan 8.230 nan 0.000 0.463 238 L N 2.875 124.009 121.223 -0.147 0.000 2.370 238 L HA 0.467 4.601 4.340 -0.344 0.000 0.266 238 L C -0.591 176.181 176.870 -0.163 0.000 1.002 238 L CA -0.867 53.897 54.840 -0.127 0.000 0.818 238 L CB 1.866 43.897 42.059 -0.047 0.000 1.325 238 L HN 0.328 nan 8.230 nan 0.000 0.418 239 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 239 Y HA 0.000 4.344 4.550 -0.343 0.000 0.201 239 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 239 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758