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 1o5o_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKNLVVVDH PLIKHKLTIM RDKNTGPKEF RELLREITLL LAYEATRHLK DATA SEQUENCE CEEVEVETPI TKTIGYRIND KDIVVVPILR AGLVMADGIL ELLPNASVGH DATA SEQUENCE IGIYRDPETL QAVEYYAKLP PLNDDKEVFL LDPMLATGVS SIKAIEILKE DATA SEQUENCE NGAKKITLVA LIAAPEGVEA VEKKYEDVKI YVAALDERLN DHGYIIPGLG DATA SEQUENCE DAGDRLFRTK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.320 175.328 -0.014 0.000 0.993 0 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 0 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 1 M N 2.771 122.405 119.600 0.056 0.000 2.754 1 M HA 0.210 4.689 4.480 -0.001 0.000 0.327 1 M C 1.170 177.450 176.300 -0.033 0.000 1.288 1 M CA -0.130 55.174 55.300 0.007 0.000 1.324 1 M CB 1.067 33.707 32.600 0.067 0.000 1.169 1 M HN 0.172 nan 8.290 nan 0.000 0.494 2 K N 1.443 121.804 120.400 -0.065 0.000 2.127 2 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 2 K C 0.674 177.237 176.600 -0.061 0.000 1.047 2 K CA 1.516 57.767 56.287 -0.061 0.000 0.927 2 K CB 0.229 32.687 32.500 -0.069 0.000 0.716 2 K HN 0.590 nan 8.250 nan 0.000 0.450 3 N N 0.475 119.137 118.700 -0.064 0.000 2.236 3 N HA 0.009 4.748 4.740 -0.001 0.000 0.196 3 N C -0.363 175.074 175.510 -0.121 0.000 1.114 3 N CA -0.051 52.950 53.050 -0.081 0.000 0.859 3 N CB 0.350 38.803 38.487 -0.056 0.000 0.982 3 N HN 0.083 nan 8.380 nan 0.000 0.493 4 L N 1.372 122.533 121.223 -0.103 0.000 2.276 4 L HA 0.359 4.699 4.340 -0.001 0.000 0.286 4 L C -0.664 176.105 176.870 -0.167 0.000 1.061 4 L CA -0.390 54.377 54.840 -0.122 0.000 0.807 4 L CB 1.366 43.395 42.059 -0.050 0.000 1.177 4 L HN -0.283 nan 8.230 nan 0.000 0.429 5 V N 6.264 126.010 119.914 -0.280 0.000 2.378 5 V HA 0.346 4.465 4.120 -0.001 0.000 0.288 5 V C -0.353 175.682 176.094 -0.099 0.000 1.016 5 V CA -0.698 61.456 62.300 -0.243 0.000 0.840 5 V CB 1.706 33.230 31.823 -0.498 0.000 0.994 5 V HN 0.503 nan 8.190 nan 0.000 0.431 6 V N 6.379 126.281 119.914 -0.020 0.000 2.368 6 V HA 0.236 4.355 4.120 -0.001 0.000 0.266 6 V C 0.264 176.398 176.094 0.067 0.000 1.045 6 V CA -0.458 61.859 62.300 0.029 0.000 0.899 6 V CB 1.460 33.298 31.823 0.025 0.000 1.006 6 V HN 0.613 nan 8.190 nan 0.000 0.470 7 V N 4.369 124.346 119.914 0.105 0.000 2.470 7 V HA 0.134 4.253 4.120 -0.001 0.000 0.276 7 V C 0.344 176.508 176.094 0.116 0.000 1.040 7 V CA -0.088 62.294 62.300 0.136 0.000 1.008 7 V CB 1.222 33.145 31.823 0.167 0.000 0.990 7 V HN 0.880 nan 8.190 nan 0.000 0.477 8 D N 4.411 124.879 120.400 0.114 0.000 2.467 8 D HA 0.240 4.880 4.640 -0.001 0.000 0.220 8 D C -0.563 175.814 176.300 0.128 0.000 1.103 8 D CA -0.009 54.047 54.000 0.094 0.000 0.886 8 D CB 0.100 40.936 40.800 0.060 0.000 1.025 8 D HN 0.650 nan 8.370 nan 0.000 0.514 9 H N 4.390 123.472 119.070 0.019 0.000 2.947 9 H HA 0.241 4.796 4.556 -0.001 0.000 0.354 9 H C -2.168 173.164 175.328 0.006 0.000 1.085 9 H CA -1.514 54.535 56.048 0.001 0.000 1.253 9 H CB 2.688 32.443 29.762 -0.012 0.000 1.757 9 H HN 0.134 nan 8.280 nan 0.000 0.523 10 P HA -0.098 nan 4.420 nan 0.000 0.218 10 P C 1.605 178.979 177.300 0.123 0.000 1.149 10 P CA 0.659 63.740 63.100 -0.031 0.000 0.817 10 P CB 0.753 32.371 31.700 -0.138 0.000 0.785 11 L N -1.120 120.287 121.223 0.307 0.000 2.156 11 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 11 L C 2.693 179.675 176.870 0.187 0.000 1.095 11 L CA 0.937 55.917 54.840 0.233 0.000 0.770 11 L CB -0.539 41.640 42.059 0.200 0.000 0.914 11 L HN -0.124 nan 8.230 nan 0.000 0.439 12 I N -0.254 120.426 120.570 0.184 0.000 2.252 12 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 12 I C 2.466 178.637 176.117 0.090 0.000 1.102 12 I CA 1.277 62.634 61.300 0.095 0.000 1.385 12 I CB -0.246 37.802 38.000 0.080 0.000 1.064 12 I HN 0.199 nan 8.210 nan 0.000 0.414 13 K N -0.178 120.287 120.400 0.109 0.000 2.032 13 K HA -0.273 4.046 4.320 -0.001 0.000 0.209 13 K C 2.150 178.795 176.600 0.074 0.000 1.048 13 K CA 1.915 58.248 56.287 0.077 0.000 0.927 13 K CB -0.473 32.070 32.500 0.072 0.000 0.712 13 K HN 0.352 nan 8.250 nan 0.000 0.441 14 H N 1.453 120.535 119.070 0.020 0.000 2.267 14 H HA -0.092 4.464 4.556 -0.001 0.000 0.297 14 H C 1.766 177.095 175.328 0.001 0.000 1.080 14 H CA 2.066 58.121 56.048 0.011 0.000 1.278 14 H CB 0.204 29.975 29.762 0.014 0.000 1.365 14 H HN 0.030 nan 8.280 nan 0.000 0.489 15 K N -0.426 120.025 120.400 0.084 0.000 2.097 15 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 15 K C 2.189 178.745 176.600 -0.074 0.000 1.050 15 K CA 1.121 57.407 56.287 -0.002 0.000 0.938 15 K CB -0.176 32.348 32.500 0.041 0.000 0.718 15 K HN 0.196 nan 8.250 nan 0.000 0.442 16 L N 1.440 122.634 121.223 -0.048 0.000 2.083 16 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 16 L C 1.924 178.757 176.870 -0.062 0.000 1.083 16 L CA 1.895 56.699 54.840 -0.060 0.000 0.752 16 L CB -0.691 41.354 42.059 -0.023 0.000 0.899 16 L HN 0.099 nan 8.230 nan 0.000 0.433 17 T N -0.182 114.331 114.554 -0.069 0.000 2.833 17 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 17 T C 1.946 176.595 174.700 -0.084 0.000 1.054 17 T CA 1.868 63.925 62.100 -0.071 0.000 1.135 17 T CB -0.311 68.504 68.868 -0.087 0.000 0.869 17 T HN 0.342 nan 8.240 nan 0.000 0.466 18 I N 0.527 121.020 120.570 -0.130 0.000 2.252 18 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 18 I C 2.530 178.630 176.117 -0.028 0.000 1.102 18 I CA 1.198 62.441 61.300 -0.095 0.000 1.385 18 I CB -0.386 37.539 38.000 -0.126 0.000 1.064 18 I HN 0.226 nan 8.210 nan 0.000 0.414 19 M N 0.060 119.621 119.600 -0.065 0.000 2.117 19 M HA -0.199 4.280 4.480 -0.001 0.000 0.262 19 M C 2.509 178.883 176.300 0.124 0.000 1.065 19 M CA 1.833 57.101 55.300 -0.053 0.000 1.114 19 M CB -0.432 31.977 32.600 -0.319 0.000 1.361 19 M HN 0.118 nan 8.290 nan 0.000 0.408 20 R N 0.133 120.666 120.500 0.055 0.000 2.091 20 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 20 R C 0.700 177.044 176.300 0.074 0.000 1.136 20 R CA 0.676 56.822 56.100 0.078 0.000 0.959 20 R CB -0.728 29.592 30.300 0.034 0.000 0.856 20 R HN 0.310 nan 8.270 nan 0.000 0.437 21 D N 1.965 122.393 120.400 0.047 0.000 2.502 21 D HA -0.101 4.539 4.640 -0.001 0.000 0.249 21 D C 0.926 177.251 176.300 0.042 0.000 1.188 21 D CA 0.425 54.443 54.000 0.030 0.000 0.890 21 D CB 0.739 41.547 40.800 0.013 0.000 1.140 21 D HN 0.241 nan 8.370 nan 0.000 0.505 22 K N 3.399 123.809 120.400 0.016 0.000 2.360 22 K HA -0.151 4.168 4.320 -0.001 0.000 0.201 22 K C 0.592 177.184 176.600 -0.013 0.000 1.046 22 K CA 0.766 57.050 56.287 -0.005 0.000 0.945 22 K CB 0.035 32.521 32.500 -0.023 0.000 0.750 22 K HN 0.258 nan 8.250 nan 0.000 0.464 23 N N 1.058 119.757 118.700 -0.002 0.000 2.463 23 N HA -0.032 4.708 4.740 -0.001 0.000 0.181 23 N C -0.168 175.347 175.510 0.008 0.000 1.078 23 N CA 0.545 53.592 53.050 -0.004 0.000 0.902 23 N CB 0.135 38.620 38.487 -0.003 0.000 0.970 23 N HN 0.141 nan 8.380 nan 0.000 0.451 24 T N 1.184 115.759 114.554 0.035 0.000 2.769 24 T HA 0.282 4.632 4.350 -0.001 0.000 0.293 24 T C 0.968 175.701 174.700 0.054 0.000 0.931 24 T CA -0.336 61.806 62.100 0.070 0.000 1.139 24 T CB 1.005 69.957 68.868 0.141 0.000 0.881 24 T HN 0.125 nan 8.240 nan 0.000 0.532 25 G N 4.110 112.931 108.800 0.035 0.000 2.588 25 G HA2 0.355 4.315 3.960 -0.001 0.000 0.281 25 G HA3 0.355 4.315 3.960 -0.001 0.000 0.281 25 G C -1.533 173.383 174.900 0.028 0.000 1.236 25 G CA -1.421 43.680 45.100 0.001 0.000 0.969 25 G HN 0.364 nan 8.290 nan 0.000 0.504 26 P HA -0.048 nan 4.420 nan 0.000 0.217 26 P C 1.741 179.077 177.300 0.060 0.000 1.150 26 P CA 1.130 64.228 63.100 -0.004 0.000 0.832 26 P CB 0.179 31.855 31.700 -0.041 0.000 0.787 27 K N 0.557 120.985 120.400 0.047 0.000 2.009 27 K HA -0.242 4.077 4.320 -0.001 0.000 0.210 27 K C 2.207 178.842 176.600 0.059 0.000 1.049 27 K CA 1.830 58.146 56.287 0.048 0.000 0.929 27 K CB -0.412 32.110 32.500 0.036 0.000 0.714 27 K HN 0.030 nan 8.250 nan 0.000 0.440 28 E N -0.523 119.717 120.200 0.066 0.000 2.110 28 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 28 E C 1.940 178.587 176.600 0.079 0.000 0.988 28 E CA 0.987 57.423 56.400 0.062 0.000 0.804 28 E CB -0.186 29.547 29.700 0.056 0.000 0.745 28 E HN 0.373 nan 8.360 nan 0.000 0.458 29 F N 1.404 121.328 119.950 -0.043 0.000 2.102 29 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 29 F C 2.470 178.229 175.800 -0.067 0.000 1.105 29 F CA 1.573 59.539 58.000 -0.056 0.000 1.239 29 F CB -0.006 38.950 39.000 -0.073 0.000 0.991 29 F HN -0.112 nan 8.300 nan 0.000 0.474 30 R N 0.265 120.834 120.500 0.116 0.000 2.073 30 R HA -0.181 4.159 4.340 -0.001 0.000 0.234 30 R C 2.189 178.473 176.300 -0.026 0.000 1.134 30 R CA 2.016 58.123 56.100 0.012 0.000 0.952 30 R CB -0.455 29.857 30.300 0.020 0.000 0.850 30 R HN 0.421 nan 8.270 nan 0.000 0.433 31 E N 0.455 120.650 120.200 -0.008 0.000 2.038 31 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 31 E C 2.106 178.678 176.600 -0.045 0.000 1.000 31 E CA 1.337 57.728 56.400 -0.015 0.000 0.803 31 E CB -0.176 29.524 29.700 0.001 0.000 0.750 31 E HN 0.291 nan 8.360 nan 0.000 0.448 32 L N 0.464 121.641 121.223 -0.077 0.000 2.046 32 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 32 L C 2.570 179.353 176.870 -0.145 0.000 1.077 32 L CA 0.430 55.204 54.840 -0.110 0.000 0.747 32 L CB -0.362 41.606 42.059 -0.153 0.000 0.896 32 L HN 0.191 nan 8.230 nan 0.000 0.432 33 L N -0.042 121.060 121.223 -0.203 0.000 2.046 33 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 33 L C 2.709 179.526 176.870 -0.088 0.000 1.077 33 L CA 1.707 56.439 54.840 -0.180 0.000 0.747 33 L CB -0.660 41.277 42.059 -0.203 0.000 0.896 33 L HN 0.112 nan 8.230 nan 0.000 0.432 34 R N -0.436 120.028 120.500 -0.061 0.000 2.083 34 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 34 R C 2.192 178.469 176.300 -0.038 0.000 1.137 34 R CA 2.035 58.115 56.100 -0.033 0.000 0.951 34 R CB -0.194 30.096 30.300 -0.017 0.000 0.851 34 R HN 0.531 nan 8.270 nan 0.000 0.434 35 E N 0.015 120.190 120.200 -0.043 0.000 2.077 35 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 35 E C 2.014 178.584 176.600 -0.049 0.000 0.989 35 E CA 1.376 57.751 56.400 -0.041 0.000 0.800 35 E CB -0.079 29.602 29.700 -0.032 0.000 0.746 35 E HN 0.384 nan 8.360 nan 0.000 0.452 36 I N 0.731 121.269 120.570 -0.054 0.000 2.315 36 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 36 I C 2.240 178.332 176.117 -0.041 0.000 1.117 36 I CA 0.972 62.242 61.300 -0.049 0.000 1.404 36 I CB -0.188 37.780 38.000 -0.053 0.000 1.071 36 I HN 0.098 nan 8.210 nan 0.000 0.419 37 T N 1.269 115.799 114.554 -0.040 0.000 2.788 37 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 37 T C 1.950 176.622 174.700 -0.046 0.000 1.044 37 T CA 1.157 63.237 62.100 -0.032 0.000 1.139 37 T CB -0.276 68.577 68.868 -0.026 0.000 0.867 37 T HN 0.245 nan 8.240 nan 0.000 0.454 38 L N 0.253 121.446 121.223 -0.050 0.000 2.079 38 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 38 L C 2.355 179.193 176.870 -0.054 0.000 1.081 38 L CA 1.145 55.953 54.840 -0.054 0.000 0.752 38 L CB -0.476 41.553 42.059 -0.050 0.000 0.896 38 L HN 0.284 nan 8.230 nan 0.000 0.433 39 L N -1.083 120.097 121.223 -0.072 0.000 2.095 39 L HA -0.163 4.176 4.340 -0.001 0.000 0.204 39 L C 2.395 179.244 176.870 -0.034 0.000 1.080 39 L CA 0.790 55.567 54.840 -0.104 0.000 0.759 39 L CB -0.344 41.600 42.059 -0.191 0.000 0.914 39 L HN 0.218 nan 8.230 nan 0.000 0.439 40 L N -0.152 121.062 121.223 -0.015 0.000 2.131 40 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 40 L C 2.875 179.728 176.870 -0.028 0.000 1.092 40 L CA 0.944 55.798 54.840 0.024 0.000 0.759 40 L CB -0.743 41.342 42.059 0.043 0.000 0.903 40 L HN 0.251 nan 8.230 nan 0.000 0.435 41 A N -0.464 122.317 122.820 -0.065 0.000 1.940 41 A HA -0.303 4.017 4.320 -0.001 0.000 0.219 41 A C 2.164 179.666 177.584 -0.138 0.000 1.176 41 A CA 1.627 53.575 52.037 -0.147 0.000 0.631 41 A CB -0.880 18.034 19.000 -0.143 0.000 0.814 41 A HN 0.472 nan 8.150 nan 0.000 0.446 42 Y N 0.538 120.745 120.300 -0.154 0.000 2.081 42 Y HA -0.254 4.295 4.550 -0.001 0.000 0.280 42 Y C 2.475 178.301 175.900 -0.124 0.000 1.163 42 Y CA 2.441 60.465 58.100 -0.127 0.000 1.135 42 Y CB -0.026 38.376 38.460 -0.097 0.000 0.970 42 Y HN 0.311 nan 8.280 nan 0.000 0.498 43 E N -0.143 120.085 120.200 0.048 0.000 2.072 43 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 43 E C 2.358 178.741 176.600 -0.362 0.000 0.982 43 E CA 0.975 57.374 56.400 -0.002 0.000 0.803 43 E CB -0.576 29.257 29.700 0.222 0.000 0.755 43 E HN 0.548 nan 8.360 nan 0.000 0.453 44 A N 0.910 123.349 122.820 -0.634 0.000 2.019 44 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 44 A C 2.208 179.636 177.584 -0.260 0.000 1.164 44 A CA 2.090 53.557 52.037 -0.950 0.000 0.644 44 A CB -0.503 18.166 19.000 -0.552 0.000 0.805 44 A HN 0.327 nan 8.150 nan 0.000 0.449 45 T N -4.435 109.946 114.554 -0.288 0.000 3.054 45 T HA 0.199 4.549 4.350 -0.001 0.000 0.255 45 T C 1.560 176.046 174.700 -0.357 0.000 1.035 45 T CA 0.236 62.146 62.100 -0.318 0.000 0.941 45 T CB -0.060 68.579 68.868 -0.382 0.000 1.026 45 T HN 0.402 nan 8.240 nan 0.000 0.533 46 R N 1.289 121.624 120.500 -0.274 0.000 2.159 46 R HA -0.143 4.197 4.340 -0.001 0.000 0.237 46 R C 2.510 178.732 176.300 -0.131 0.000 1.131 46 R CA 1.708 57.663 56.100 -0.240 0.000 0.982 46 R CB -0.334 29.861 30.300 -0.176 0.000 0.868 46 R HN 0.765 nan 8.270 nan 0.000 0.453 47 H N -0.423 118.619 119.070 -0.046 0.000 2.524 47 H HA 0.032 4.588 4.556 -0.001 0.000 0.282 47 H C 0.486 175.811 175.328 -0.005 0.000 1.016 47 H CA -0.010 56.036 56.048 -0.004 0.000 1.270 47 H CB -0.415 29.369 29.762 0.037 0.000 1.394 47 H HN 0.092 nan 8.280 nan 0.000 0.568 48 L N 1.904 122.836 121.223 -0.485 0.000 2.514 48 L HA -0.026 4.314 4.340 -0.001 0.000 0.280 48 L C 0.639 177.444 176.870 -0.108 0.000 1.223 48 L CA 0.179 54.851 54.840 -0.280 0.000 0.864 48 L CB 0.234 42.141 42.059 -0.253 0.000 1.118 48 L HN 0.055 nan 8.230 nan 0.000 0.494 49 K N 1.823 122.198 120.400 -0.043 0.000 2.172 49 K HA 0.305 4.624 4.320 -0.001 0.000 0.276 49 K C -1.158 175.439 176.600 -0.004 0.000 1.013 49 K CA -0.210 56.072 56.287 -0.009 0.000 0.913 49 K CB 0.971 33.481 32.500 0.016 0.000 1.055 49 K HN 0.531 nan 8.250 nan 0.000 0.461 50 C N 3.508 122.816 119.300 0.013 0.000 2.341 50 C HA 0.720 5.180 4.460 -0.001 0.000 0.338 50 C C -0.015 175.031 174.990 0.094 0.000 1.257 50 C CA -0.488 58.568 59.018 0.063 0.000 1.883 50 C CB 0.403 28.195 27.740 0.085 0.000 2.334 50 C HN 0.862 nan 8.230 nan 0.000 0.524 51 E N 1.919 122.174 120.200 0.092 0.000 2.179 51 E HA 0.452 4.801 4.350 -0.001 0.000 0.275 51 E C -0.466 176.175 176.600 0.068 0.000 0.945 51 E CA -0.500 55.940 56.400 0.067 0.000 0.792 51 E CB 0.658 30.377 29.700 0.031 0.000 1.125 51 E HN 0.828 nan 8.360 nan 0.000 0.397 52 E N -0.209 120.002 120.200 0.017 0.000 2.392 52 E HA 0.427 4.776 4.350 -0.001 0.000 0.264 52 E C 0.086 176.623 176.600 -0.105 0.000 1.024 52 E CA -0.126 56.199 56.400 -0.125 0.000 0.903 52 E CB 1.303 30.924 29.700 -0.133 0.000 0.963 52 E HN 0.591 nan 8.360 nan 0.000 0.432 53 V N -0.681 119.141 119.914 -0.153 0.000 3.012 53 V HA 0.338 4.458 4.120 -0.001 0.000 0.307 53 V C -0.410 175.616 176.094 -0.114 0.000 1.166 53 V CA -1.208 61.034 62.300 -0.097 0.000 0.974 53 V CB 1.797 33.585 31.823 -0.060 0.000 1.040 53 V HN 0.793 nan 8.190 nan 0.000 0.428 54 E N 2.685 122.839 120.200 -0.078 0.000 2.383 54 E HA 0.573 4.922 4.350 -0.001 0.000 0.264 54 E C -0.852 175.713 176.600 -0.059 0.000 1.050 54 E CA -0.421 55.937 56.400 -0.070 0.000 0.896 54 E CB 1.788 31.459 29.700 -0.048 0.000 0.982 54 E HN 1.149 nan 8.360 nan 0.000 0.424 55 V N 0.748 120.629 119.914 -0.055 0.000 2.841 55 V HA 0.447 4.567 4.120 -0.001 0.000 0.310 55 V C -0.604 175.473 176.094 -0.028 0.000 1.090 55 V CA -1.127 61.151 62.300 -0.037 0.000 0.930 55 V CB 1.552 33.356 31.823 -0.032 0.000 1.014 55 V HN 0.845 nan 8.190 nan 0.000 0.425 56 E N 2.305 122.493 120.200 -0.020 0.000 2.134 56 E HA 0.544 4.894 4.350 -0.001 0.000 0.278 56 E C 0.115 176.708 176.600 -0.011 0.000 0.959 56 E CA -0.337 56.054 56.400 -0.015 0.000 0.783 56 E CB 1.405 31.098 29.700 -0.012 0.000 1.095 56 E HN 1.051 nan 8.360 nan 0.000 0.399 57 T N 1.268 115.817 114.554 -0.009 0.000 2.847 57 T HA 0.310 4.659 4.350 -0.001 0.000 0.279 57 T C -1.631 173.066 174.700 -0.004 0.000 0.984 57 T CA -1.545 60.552 62.100 -0.005 0.000 0.988 57 T CB 1.074 69.941 68.868 -0.003 0.000 1.040 57 T HN 0.238 nan 8.240 nan 0.000 0.528 58 P HA -0.039 nan 4.420 nan 0.000 0.218 58 P C 1.364 178.662 177.300 -0.002 0.000 1.146 58 P CA 0.767 63.866 63.100 -0.002 0.000 0.813 58 P CB -0.042 31.657 31.700 -0.001 0.000 0.778 59 I N -2.591 117.978 120.570 -0.002 0.000 2.429 59 I HA 0.067 4.236 4.170 -0.001 0.000 0.247 59 I C 1.221 177.336 176.117 -0.003 0.000 1.099 59 I CA 1.305 62.604 61.300 -0.002 0.000 1.422 59 I CB -0.927 37.073 38.000 -0.000 0.000 1.112 59 I HN 0.031 nan 8.210 nan 0.000 0.430 60 T N -0.063 114.488 114.554 -0.004 0.000 2.749 60 T HA 0.265 4.615 4.350 -0.001 0.000 0.310 60 T C -0.984 173.710 174.700 -0.010 0.000 1.496 60 T CA -0.683 61.413 62.100 -0.007 0.000 1.006 60 T CB 1.732 70.596 68.868 -0.006 0.000 1.457 60 T HN -0.055 nan 8.240 nan 0.000 0.497 61 K N 1.392 121.784 120.400 -0.013 0.000 2.237 61 K HA 0.611 4.931 4.320 -0.001 0.000 0.270 61 K C -0.220 176.367 176.600 -0.022 0.000 1.015 61 K CA -0.275 56.001 56.287 -0.018 0.000 0.949 61 K CB 1.374 33.862 32.500 -0.020 0.000 0.976 61 K HN 0.599 nan 8.250 nan 0.000 0.472 62 T N 1.195 115.729 114.554 -0.032 0.000 2.671 62 T HA 0.510 4.859 4.350 -0.001 0.000 0.300 62 T C -1.485 173.172 174.700 -0.070 0.000 1.238 62 T CA -0.752 61.324 62.100 -0.042 0.000 1.020 62 T CB 0.716 69.566 68.868 -0.031 0.000 1.503 62 T HN 0.387 nan 8.240 nan 0.000 0.497 63 I N 1.788 122.298 120.570 -0.101 0.000 2.378 63 I HA 0.631 4.801 4.170 -0.001 0.000 0.291 63 I C 0.838 176.780 176.117 -0.292 0.000 0.992 63 I CA -0.560 60.634 61.300 -0.177 0.000 1.154 63 I CB 1.643 39.541 38.000 -0.171 0.000 1.315 63 I HN 0.757 nan 8.210 nan 0.000 0.448 64 G N 4.639 113.226 108.800 -0.355 0.000 3.217 64 G HA2 0.679 4.638 3.960 -0.001 0.000 0.213 64 G HA3 0.679 4.638 3.960 -0.001 0.000 0.213 64 G C -1.720 172.716 174.900 -0.774 0.000 1.294 64 G CA -0.329 44.498 45.100 -0.456 0.000 0.987 64 G HN 0.391 nan 8.290 nan 0.000 0.584 65 Y N -1.264 119.029 120.300 -0.011 0.000 2.553 65 Y HA 0.770 5.319 4.550 -0.001 0.000 0.347 65 Y C 0.171 176.061 175.900 -0.017 0.000 1.019 65 Y CA -0.890 57.202 58.100 -0.014 0.000 1.032 65 Y CB 2.597 41.047 38.460 -0.018 0.000 1.284 65 Y HN 0.557 nan 8.280 nan 0.000 0.466 66 R N 2.116 122.703 120.500 0.145 0.000 2.626 66 R HA 0.681 5.021 4.340 -0.001 0.000 0.274 66 R C -2.028 174.304 176.300 0.053 0.000 1.031 66 R CA -0.550 55.592 56.100 0.069 0.000 0.898 66 R CB 1.785 32.104 30.300 0.031 0.000 1.222 66 R HN 0.812 nan 8.270 nan 0.000 0.455 67 I N 2.457 123.042 120.570 0.026 0.000 2.525 67 I HA 0.277 4.446 4.170 -0.001 0.000 0.301 67 I C -0.299 175.823 176.117 0.008 0.000 0.992 67 I CA -1.124 60.181 61.300 0.008 0.000 1.162 67 I CB 1.812 39.803 38.000 -0.015 0.000 1.332 67 I HN 0.474 nan 8.210 nan 0.000 0.458 68 N N 4.147 122.853 118.700 0.009 0.000 2.402 68 N HA 0.034 4.774 4.740 -0.001 0.000 0.252 68 N C 0.308 175.825 175.510 0.011 0.000 1.118 68 N CA 0.098 53.154 53.050 0.010 0.000 0.945 68 N CB 0.806 39.299 38.487 0.010 0.000 1.147 68 N HN 0.515 nan 8.380 nan 0.000 0.495 69 D N 1.620 122.024 120.400 0.007 0.000 2.201 69 D HA -0.040 4.600 4.640 -0.001 0.000 0.209 69 D C 1.381 177.687 176.300 0.010 0.000 0.961 69 D CA 0.839 54.842 54.000 0.005 0.000 0.861 69 D CB 0.443 41.243 40.800 0.000 0.000 0.997 69 D HN 0.351 nan 8.370 nan 0.000 0.486 70 K N 0.449 120.855 120.400 0.010 0.000 2.211 70 K HA -0.116 4.204 4.320 -0.001 0.000 0.203 70 K C 0.684 177.293 176.600 0.015 0.000 1.050 70 K CA 0.912 57.206 56.287 0.011 0.000 0.945 70 K CB 0.109 32.614 32.500 0.008 0.000 0.732 70 K HN -0.016 nan 8.250 nan 0.000 0.451 71 D N 0.452 120.862 120.400 0.016 0.000 2.371 71 D HA 0.006 4.646 4.640 -0.001 0.000 0.221 71 D C 0.002 176.322 176.300 0.035 0.000 0.986 71 D CA 0.541 54.553 54.000 0.019 0.000 0.899 71 D CB 0.065 40.874 40.800 0.015 0.000 0.902 71 D HN 0.157 nan 8.370 nan 0.000 0.530 72 I N 0.474 121.076 120.570 0.052 0.000 2.428 72 I HA 0.119 4.289 4.170 -0.001 0.000 0.289 72 I C -0.306 175.863 176.117 0.087 0.000 1.019 72 I CA -0.395 60.967 61.300 0.104 0.000 1.351 72 I CB 1.533 39.605 38.000 0.121 0.000 1.412 72 I HN -0.331 nan 8.210 nan 0.000 0.513 73 V N 7.180 127.161 119.914 0.111 0.000 2.483 73 V HA 0.350 4.470 4.120 -0.001 0.000 0.297 73 V C -0.262 175.904 176.094 0.120 0.000 1.027 73 V CA -0.710 61.630 62.300 0.067 0.000 0.855 73 V CB 1.801 33.631 31.823 0.012 0.000 0.995 73 V HN 0.355 nan 8.190 nan 0.000 0.424 74 V N 5.781 125.739 119.914 0.073 0.000 2.370 74 V HA 0.489 4.609 4.120 -0.001 0.000 0.283 74 V C -0.243 175.844 176.094 -0.011 0.000 1.023 74 V CA -0.434 61.911 62.300 0.075 0.000 0.857 74 V CB 1.894 33.735 31.823 0.029 0.000 0.985 74 V HN 0.625 nan 8.190 nan 0.000 0.443 75 V N 7.655 127.574 119.914 0.008 0.000 2.340 75 V HA 0.338 4.457 4.120 -0.001 0.000 0.277 75 V C -2.278 173.816 176.094 0.001 0.000 1.017 75 V CA -1.654 60.621 62.300 -0.041 0.000 0.820 75 V CB 1.742 33.544 31.823 -0.035 0.000 1.028 75 V HN 0.715 nan 8.190 nan 0.000 0.436 76 P HA 0.237 nan 4.420 nan 0.000 0.271 76 P C -0.327 177.023 177.300 0.085 0.000 1.216 76 P CA 0.069 63.210 63.100 0.069 0.000 0.771 76 P CB 1.266 33.038 31.700 0.119 0.000 0.864 77 I N 3.748 124.372 120.570 0.090 0.000 2.352 77 I HA 0.154 4.323 4.170 -0.001 0.000 0.290 77 I C 1.013 177.214 176.117 0.141 0.000 1.036 77 I CA -0.697 60.657 61.300 0.090 0.000 1.336 77 I CB 0.210 38.253 38.000 0.072 0.000 1.407 77 I HN 0.131 nan 8.210 nan 0.000 0.497 78 L N 6.549 127.862 121.223 0.150 0.000 2.452 78 L HA 0.259 4.598 4.340 -0.001 0.000 0.267 78 L C 1.401 178.427 176.870 0.261 0.000 1.188 78 L CA -0.293 54.672 54.840 0.208 0.000 0.821 78 L CB 0.320 42.508 42.059 0.216 0.000 1.102 78 L HN 0.637 nan 8.230 nan 0.000 0.470 79 R N 1.511 122.178 120.500 0.279 0.000 2.112 79 R HA 0.042 4.381 4.340 -0.001 0.000 0.216 79 R C 2.100 178.638 176.300 0.396 0.000 1.080 79 R CA 1.021 57.280 56.100 0.264 0.000 0.996 79 R CB -0.186 30.229 30.300 0.192 0.000 0.902 79 R HN 0.846 nan 8.270 nan 0.000 0.449 80 A N 0.908 123.955 122.820 0.379 0.000 2.015 80 A HA -0.027 4.292 4.320 -0.001 0.000 0.219 80 A C 2.269 179.992 177.584 0.231 0.000 1.163 80 A CA 1.453 53.686 52.037 0.326 0.000 0.646 80 A CB -0.911 18.228 19.000 0.232 0.000 0.806 80 A HN 0.432 nan 8.150 nan 0.000 0.448 81 G N -0.101 108.820 108.800 0.201 0.000 2.479 81 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.220 81 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.220 81 G C 1.440 176.438 174.900 0.163 0.000 1.115 81 G CA 0.913 46.106 45.100 0.155 0.000 0.757 81 G HN 0.456 nan 8.290 nan 0.000 0.560 82 L N 0.097 121.452 121.223 0.219 0.000 2.043 82 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 82 L C 2.954 179.936 176.870 0.185 0.000 1.075 82 L CA 0.804 55.776 54.840 0.220 0.000 0.752 82 L CB -0.439 41.775 42.059 0.258 0.000 0.891 82 L HN 0.127 nan 8.230 nan 0.000 0.432 83 V N -0.674 119.355 119.914 0.192 0.000 2.427 83 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 83 V C 2.404 178.540 176.094 0.070 0.000 1.051 83 V CA 1.693 64.066 62.300 0.121 0.000 1.048 83 V CB -0.371 31.494 31.823 0.070 0.000 0.666 83 V HN 0.394 nan 8.190 nan 0.000 0.456 84 M N -0.023 119.618 119.600 0.068 0.000 2.159 84 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 84 M C 2.404 178.726 176.300 0.037 0.000 1.063 84 M CA 2.007 57.332 55.300 0.041 0.000 1.110 84 M CB -0.588 32.041 32.600 0.049 0.000 1.374 84 M HN 0.394 nan 8.290 nan 0.000 0.411 85 A N 0.567 123.423 122.820 0.060 0.000 1.902 85 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 85 A C 1.764 179.369 177.584 0.035 0.000 1.181 85 A CA 1.929 53.993 52.037 0.046 0.000 0.623 85 A CB -0.760 18.279 19.000 0.066 0.000 0.818 85 A HN 0.410 nan 8.150 nan 0.000 0.443 86 D N -0.248 120.184 120.400 0.053 0.000 2.133 86 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 86 D C 2.080 178.389 176.300 0.015 0.000 0.997 86 D CA 1.611 55.636 54.000 0.042 0.000 0.840 86 D CB -0.691 40.143 40.800 0.057 0.000 0.947 86 D HN 0.452 nan 8.370 nan 0.000 0.452 87 G N 1.266 110.070 108.800 0.006 0.000 2.480 87 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 87 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 87 G C 1.750 176.628 174.900 -0.037 0.000 1.200 87 G CA 0.399 45.490 45.100 -0.016 0.000 0.782 87 G HN 0.315 nan 8.290 nan 0.000 0.554 88 I N 0.276 120.817 120.570 -0.049 0.000 2.361 88 I HA -0.037 4.133 4.170 -0.001 0.000 0.251 88 I C 2.411 178.473 176.117 -0.091 0.000 1.133 88 I CA 0.654 61.896 61.300 -0.096 0.000 1.413 88 I CB 0.058 37.978 38.000 -0.132 0.000 1.073 88 I HN 0.117 nan 8.210 nan 0.000 0.424 89 L N 0.263 121.455 121.223 -0.051 0.000 2.362 89 L HA -0.155 4.185 4.340 -0.001 0.000 0.219 89 L C 2.137 178.987 176.870 -0.033 0.000 1.134 89 L CA 0.853 55.671 54.840 -0.037 0.000 0.807 89 L CB -0.463 41.591 42.059 -0.008 0.000 0.927 89 L HN 0.247 nan 8.230 nan 0.000 0.447 90 E N -0.017 120.163 120.200 -0.033 0.000 2.204 90 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 90 E C 2.130 178.705 176.600 -0.042 0.000 0.989 90 E CA 0.923 57.306 56.400 -0.029 0.000 0.824 90 E CB 0.104 29.790 29.700 -0.023 0.000 0.756 90 E HN 0.507 nan 8.360 nan 0.000 0.477 91 L N -0.317 120.867 121.223 -0.065 0.000 2.357 91 L HA 0.090 4.430 4.340 -0.001 0.000 0.211 91 L C 0.893 177.708 176.870 -0.092 0.000 1.075 91 L CA 0.322 55.113 54.840 -0.081 0.000 0.830 91 L CB 0.356 42.350 42.059 -0.109 0.000 0.996 91 L HN 0.038 nan 8.230 nan 0.000 0.467 92 L N 1.403 122.566 121.223 -0.101 0.000 2.825 92 L HA 0.233 4.573 4.340 -0.001 0.000 0.236 92 L C -1.549 175.290 176.870 -0.052 0.000 1.301 92 L CA -0.942 53.843 54.840 -0.091 0.000 0.977 92 L CB 0.397 42.373 42.059 -0.137 0.000 1.300 92 L HN -0.089 nan 8.230 nan 0.000 0.486 93 P HA -0.093 nan 4.420 nan 0.000 0.226 93 P C 0.535 177.830 177.300 -0.009 0.000 1.153 93 P CA 1.017 64.106 63.100 -0.018 0.000 0.777 93 P CB 0.328 32.020 31.700 -0.014 0.000 0.794 94 N N -0.246 118.448 118.700 -0.011 0.000 2.251 94 N HA 0.161 4.901 4.740 -0.001 0.000 0.217 94 N C 0.527 176.037 175.510 0.001 0.000 1.124 94 N CA -0.080 52.968 53.050 -0.003 0.000 0.843 94 N CB 0.362 38.847 38.487 -0.003 0.000 1.024 94 N HN 0.098 nan 8.380 nan 0.000 0.501 95 A N 0.557 123.376 122.820 -0.001 0.000 2.425 95 A HA 0.340 4.660 4.320 -0.001 0.000 0.242 95 A C 0.634 178.224 177.584 0.011 0.000 1.077 95 A CA -0.057 51.986 52.037 0.010 0.000 0.781 95 A CB 0.394 19.400 19.000 0.010 0.000 1.020 95 A HN 0.166 nan 8.150 nan 0.000 0.494 96 S N -0.416 115.292 115.700 0.014 0.000 2.592 96 S HA 0.465 4.935 4.470 -0.001 0.000 0.271 96 S C -0.201 174.395 174.600 -0.007 0.000 1.326 96 S CA -0.495 57.710 58.200 0.008 0.000 1.024 96 S CB 1.070 64.274 63.200 0.008 0.000 0.921 96 S HN 0.601 nan 8.310 nan 0.000 0.527 97 V N 1.602 121.501 119.914 -0.025 0.000 2.531 97 V HA 0.709 4.828 4.120 -0.001 0.000 0.301 97 V C 0.600 176.598 176.094 -0.161 0.000 1.034 97 V CA -0.631 61.606 62.300 -0.105 0.000 0.865 97 V CB 1.642 33.403 31.823 -0.103 0.000 0.995 97 V HN 0.982 nan 8.190 nan 0.000 0.424 98 G N 2.089 110.757 108.800 -0.220 0.000 2.509 98 G HA2 0.741 4.700 3.960 -0.001 0.000 0.328 98 G HA3 0.741 4.700 3.960 -0.001 0.000 0.328 98 G C -1.401 173.267 174.900 -0.388 0.000 1.194 98 G CA -0.506 44.484 45.100 -0.183 0.000 0.967 98 G HN 0.765 nan 8.290 nan 0.000 0.488 99 H N -1.082 118.048 119.070 0.101 0.000 2.759 99 H HA 0.507 5.063 4.556 -0.000 0.000 0.354 99 H C -0.639 174.766 175.328 0.128 0.000 1.074 99 H CA -0.508 55.628 56.048 0.148 0.000 1.226 99 H CB 2.253 32.158 29.762 0.239 0.000 1.648 99 H HN 0.285 nan 8.280 nan 0.000 0.529 100 I N 2.258 122.923 120.570 0.160 0.000 2.439 100 I HA 0.340 4.509 4.170 -0.001 0.000 0.285 100 I C 0.262 176.353 176.117 -0.045 0.000 1.021 100 I CA -0.674 60.647 61.300 0.034 0.000 1.091 100 I CB 1.897 39.882 38.000 -0.024 0.000 1.242 100 I HN 0.788 nan 8.210 nan 0.000 0.439 101 G N 7.857 116.516 108.800 -0.236 0.000 2.393 101 G HA2 0.669 4.629 3.960 -0.001 0.000 0.311 101 G HA3 0.669 4.629 3.960 -0.001 0.000 0.311 101 G C -0.608 173.684 174.900 -1.013 0.000 1.067 101 G CA -0.136 44.404 45.100 -0.933 0.000 1.000 101 G HN 0.494 nan 8.290 nan 0.000 0.422 102 I N 2.069 122.393 120.570 -0.409 0.000 2.582 102 I HA 0.400 4.570 4.170 -0.001 0.000 0.292 102 I C -0.685 175.567 176.117 0.224 0.000 1.066 102 I CA -1.226 60.002 61.300 -0.120 0.000 1.053 102 I CB 2.350 40.304 38.000 -0.075 0.000 1.241 102 I HN 0.651 nan 8.210 nan 0.000 0.421 103 Y N 3.213 123.678 120.300 0.276 0.000 2.598 103 Y HA 0.710 5.260 4.550 -0.000 0.000 0.340 103 Y C -0.535 175.437 175.900 0.120 0.000 1.038 103 Y CA -1.380 56.841 58.100 0.202 0.000 1.100 103 Y CB 0.953 39.533 38.460 0.201 0.000 1.281 103 Y HN 0.418 nan 8.280 nan 0.000 0.488 104 R N 2.166 122.812 120.500 0.243 0.000 2.229 104 R HA 0.135 4.474 4.340 -0.001 0.000 0.328 104 R C -0.966 175.485 176.300 0.252 0.000 1.009 104 R CA -0.656 55.521 56.100 0.128 0.000 0.864 104 R CB 0.503 30.842 30.300 0.066 0.000 1.085 104 R HN 0.895 nan 8.270 nan 0.000 0.453 105 D N 6.438 126.953 120.400 0.190 0.000 2.451 105 D HA -0.006 4.634 4.640 -0.001 0.000 0.254 105 D C -1.528 174.859 176.300 0.146 0.000 1.204 105 D CA -1.782 52.358 54.000 0.234 0.000 0.896 105 D CB 1.457 42.344 40.800 0.145 0.000 1.136 105 D HN 0.337 nan 8.370 nan 0.000 0.499 106 P HA -0.159 nan 4.420 nan 0.000 0.216 106 P C 1.133 178.505 177.300 0.121 0.000 1.153 106 P CA 0.977 64.153 63.100 0.127 0.000 0.858 106 P CB 0.436 32.220 31.700 0.141 0.000 0.789 107 E N -1.222 119.044 120.200 0.109 0.000 2.033 107 E HA -0.062 4.288 4.350 -0.001 0.000 0.189 107 E C 2.063 178.696 176.600 0.054 0.000 0.979 107 E CA 1.259 57.711 56.400 0.087 0.000 0.802 107 E CB -0.798 28.950 29.700 0.079 0.000 0.763 107 E HN 0.104 nan 8.360 nan 0.000 0.449 108 T N 0.576 115.162 114.554 0.054 0.000 2.985 108 T HA 0.045 4.394 4.350 -0.001 0.000 0.266 108 T C 1.078 175.790 174.700 0.020 0.000 1.076 108 T CA 0.306 62.426 62.100 0.033 0.000 1.135 108 T CB 0.050 68.940 68.868 0.037 0.000 0.890 108 T HN 0.219 nan 8.240 nan 0.000 0.480 109 L N 0.510 121.750 121.223 0.027 0.000 4.001 109 L HA -0.189 4.151 4.340 -0.001 0.000 0.413 109 L C -0.077 176.794 176.870 0.002 0.000 1.185 109 L CA 0.149 54.995 54.840 0.009 0.000 0.963 109 L CB -1.536 40.518 42.059 -0.008 0.000 1.976 109 L HN 0.359 nan 8.230 nan 0.000 0.939 110 Q N 0.324 120.126 119.800 0.003 0.000 2.214 110 Q HA 0.703 5.042 4.340 -0.001 0.000 0.251 110 Q C 0.379 176.354 176.000 -0.041 0.000 0.936 110 Q CA 0.224 56.018 55.803 -0.015 0.000 0.894 110 Q CB 1.892 30.620 28.738 -0.016 0.000 1.252 110 Q HN 0.296 nan 8.270 nan 0.000 0.448 111 A N 1.532 124.318 122.820 -0.055 0.000 2.409 111 A HA 0.441 4.761 4.320 -0.001 0.000 0.262 111 A C -0.331 177.152 177.584 -0.167 0.000 1.113 111 A CA -0.385 51.594 52.037 -0.097 0.000 0.790 111 A CB 0.396 19.362 19.000 -0.057 0.000 1.046 111 A HN 0.402 nan 8.150 nan 0.000 0.496 112 V N 3.412 123.125 119.914 -0.334 0.000 2.378 112 V HA 0.272 4.391 4.120 -0.001 0.000 0.288 112 V C 0.226 176.169 176.094 -0.252 0.000 1.016 112 V CA -0.583 61.495 62.300 -0.371 0.000 0.840 112 V CB 1.357 32.743 31.823 -0.729 0.000 0.994 112 V HN 1.002 nan 8.190 nan 0.000 0.431 113 E N 3.571 123.703 120.200 -0.114 0.000 2.229 113 E HA 0.235 4.585 4.350 -0.001 0.000 0.283 113 E C -0.343 176.287 176.600 0.050 0.000 1.030 113 E CA -0.283 56.066 56.400 -0.086 0.000 0.836 113 E CB 0.873 30.529 29.700 -0.072 0.000 1.068 113 E HN 0.792 nan 8.360 nan 0.000 0.401 114 Y N 3.193 123.539 120.300 0.077 0.000 2.432 114 Y HA 0.346 4.896 4.550 -0.001 0.000 0.252 114 Y C -0.758 175.274 175.900 0.221 0.000 1.097 114 Y CA -0.781 57.401 58.100 0.136 0.000 1.250 114 Y CB 0.439 39.004 38.460 0.176 0.000 1.245 114 Y HN 0.422 nan 8.280 nan 0.000 0.522 115 Y N 0.963 121.172 120.300 -0.152 0.000 2.521 115 Y HA 0.718 5.268 4.550 0.000 0.000 0.332 115 Y C -1.763 174.073 175.900 -0.106 0.000 1.121 115 Y CA -1.583 56.482 58.100 -0.058 0.000 1.037 115 Y CB 1.859 40.331 38.460 0.018 0.000 1.330 115 Y HN 0.155 nan 8.280 nan 0.000 0.452 116 A N 4.979 127.519 122.820 -0.468 0.000 2.466 116 A HA 0.676 4.995 4.320 -0.001 0.000 0.284 116 A C -1.921 175.345 177.584 -0.530 0.000 1.049 116 A CA -0.722 51.105 52.037 -0.349 0.000 0.760 116 A CB 1.250 20.138 19.000 -0.186 0.000 1.274 116 A HN 0.533 nan 8.150 nan 0.000 0.412 117 K N 2.588 122.743 120.400 -0.408 0.000 2.545 117 K HA 0.770 5.089 4.320 -0.001 0.000 0.252 117 K C -1.741 174.831 176.600 -0.048 0.000 0.948 117 K CA -0.172 55.970 56.287 -0.241 0.000 0.827 117 K CB 0.972 33.387 32.500 -0.141 0.000 1.128 117 K HN 0.643 nan 8.250 nan 0.000 0.429 118 L N 5.159 126.350 121.223 -0.054 0.000 2.370 118 L HA 0.677 5.016 4.340 -0.001 0.000 0.266 118 L C -1.943 174.916 176.870 -0.019 0.000 1.002 118 L CA -2.085 52.734 54.840 -0.034 0.000 0.818 118 L CB 1.943 43.971 42.059 -0.052 0.000 1.325 118 L HN 0.668 nan 8.230 nan 0.000 0.418 119 P HA 0.330 nan 4.420 nan 0.000 0.276 119 P C -2.715 174.576 177.300 -0.014 0.000 1.261 119 P CA -1.548 61.548 63.100 -0.006 0.000 0.800 119 P CB -0.414 31.284 31.700 -0.003 0.000 1.066 120 P HA 0.166 nan 4.420 nan 0.000 0.265 120 P C -0.617 176.673 177.300 -0.017 0.000 1.193 120 P CA 0.609 63.701 63.100 -0.014 0.000 0.765 120 P CB 0.244 31.939 31.700 -0.008 0.000 0.823 121 L N 3.379 124.589 121.223 -0.023 0.000 2.381 121 L HA 0.598 4.938 4.340 -0.001 0.000 0.268 121 L C 0.312 177.167 176.870 -0.025 0.000 0.997 121 L CA -0.582 54.241 54.840 -0.028 0.000 0.818 121 L CB 2.015 44.051 42.059 -0.038 0.000 1.310 121 L HN 0.521 nan 8.230 nan 0.000 0.416 122 N N -0.777 117.908 118.700 -0.025 0.000 3.364 122 N HA 0.200 4.939 4.740 -0.001 0.000 0.294 122 N C -0.312 175.182 175.510 -0.025 0.000 1.562 122 N CA -0.773 52.264 53.050 -0.023 0.000 0.862 122 N CB 0.410 38.888 38.487 -0.016 0.000 1.691 122 N HN 0.323 nan 8.380 nan 0.000 0.572 123 D N -0.536 119.851 120.400 -0.021 0.000 2.218 123 D HA -0.069 4.570 4.640 -0.001 0.000 0.204 123 D C 0.358 176.647 176.300 -0.018 0.000 0.976 123 D CA 1.251 55.239 54.000 -0.021 0.000 0.853 123 D CB -0.117 40.673 40.800 -0.015 0.000 0.939 123 D HN 0.501 nan 8.370 nan 0.000 0.481 124 D N 0.268 120.660 120.400 -0.013 0.000 2.234 124 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 124 D C 0.513 176.808 176.300 -0.009 0.000 0.962 124 D CA 0.588 54.583 54.000 -0.008 0.000 0.855 124 D CB -0.010 40.788 40.800 -0.003 0.000 0.951 124 D HN 0.076 nan 8.370 nan 0.000 0.500 125 K N 1.924 122.313 120.400 -0.017 0.000 2.416 125 K HA 0.064 4.383 4.320 -0.001 0.000 0.283 125 K C 0.295 176.871 176.600 -0.040 0.000 1.037 125 K CA 0.202 56.477 56.287 -0.020 0.000 0.995 125 K CB 0.562 33.046 32.500 -0.026 0.000 0.938 125 K HN -0.116 nan 8.250 nan 0.000 0.475 126 E N 2.536 122.718 120.200 -0.030 0.000 2.089 126 E HA 0.139 4.488 4.350 -0.001 0.000 0.284 126 E C -0.723 175.773 176.600 -0.174 0.000 1.023 126 E CA -0.447 55.896 56.400 -0.095 0.000 0.819 126 E CB 1.141 30.840 29.700 -0.002 0.000 1.076 126 E HN 0.181 nan 8.360 nan 0.000 0.396 127 V N 4.697 124.439 119.914 -0.287 0.000 2.427 127 V HA 0.341 4.461 4.120 -0.001 0.000 0.286 127 V C -0.320 175.466 176.094 -0.513 0.000 1.034 127 V CA -0.578 61.570 62.300 -0.254 0.000 0.893 127 V CB 0.537 32.265 31.823 -0.159 0.000 0.982 127 V HN 0.432 nan 8.190 nan 0.000 0.452 128 F N 5.109 125.056 119.950 -0.006 0.000 2.402 128 F HA 0.580 5.106 4.527 -0.001 0.000 0.355 128 F C -0.213 175.581 175.800 -0.009 0.000 1.123 128 F CA -0.583 57.418 58.000 0.001 0.000 1.021 128 F CB 1.556 40.552 39.000 -0.006 0.000 1.160 128 F HN 0.292 nan 8.300 nan 0.000 0.451 129 L N 5.450 126.736 121.223 0.105 0.000 2.295 129 L HA 0.708 5.047 4.340 -0.001 0.000 0.285 129 L C -1.284 175.643 176.870 0.096 0.000 1.035 129 L CA -0.524 54.355 54.840 0.065 0.000 0.806 129 L CB 1.043 43.108 42.059 0.010 0.000 1.214 129 L HN 0.482 nan 8.230 nan 0.000 0.426 130 L N 4.891 126.165 121.223 0.085 0.000 2.376 130 L HA 0.652 4.991 4.340 -0.001 0.000 0.275 130 L C -1.191 175.731 176.870 0.086 0.000 0.987 130 L CA -0.400 54.494 54.840 0.090 0.000 0.828 130 L CB 1.884 43.995 42.059 0.085 0.000 1.249 130 L HN 0.474 nan 8.230 nan 0.000 0.409 131 D N 3.032 123.484 120.400 0.087 0.000 2.891 131 D HA 0.333 4.972 4.640 -0.001 0.000 0.224 131 D C -2.180 174.172 176.300 0.088 0.000 1.321 131 D CA -1.372 52.684 54.000 0.092 0.000 0.929 131 D CB 3.080 43.931 40.800 0.085 0.000 1.551 131 D HN 0.047 nan 8.370 nan 0.000 0.574 132 P HA -0.023 nan 4.420 nan 0.000 0.215 132 P C 0.192 177.542 177.300 0.083 0.000 1.153 132 P CA 1.068 64.216 63.100 0.081 0.000 0.853 132 P CB 0.226 31.979 31.700 0.088 0.000 0.788 133 M N -0.234 119.422 119.600 0.094 0.000 2.072 133 M HA 0.264 4.743 4.480 -0.001 0.000 0.331 133 M C -0.607 175.734 176.300 0.069 0.000 1.004 133 M CA -1.243 54.109 55.300 0.087 0.000 0.952 133 M CB 1.233 33.897 32.600 0.106 0.000 1.511 133 M HN -0.197 nan 8.290 nan 0.000 0.422 134 L N 3.919 125.178 121.223 0.061 0.000 2.287 134 L HA 0.644 4.984 4.340 -0.001 0.000 0.280 134 L C 0.343 177.238 176.870 0.041 0.000 1.055 134 L CA 0.258 55.128 54.840 0.050 0.000 0.863 134 L CB 0.305 42.395 42.059 0.052 0.000 1.245 134 L HN 0.815 nan 8.230 nan 0.000 0.432 135 A N 2.816 125.653 122.820 0.028 0.000 2.383 135 A HA 0.149 4.469 4.320 -0.001 0.000 0.225 135 A C 1.689 179.280 177.584 0.012 0.000 1.946 135 A CA 0.924 52.971 52.037 0.016 0.000 0.739 135 A CB -0.660 18.330 19.000 -0.016 0.000 1.405 135 A HN 0.677 nan 8.150 nan 0.000 0.548 136 T N -3.771 110.783 114.554 -0.000 0.000 3.023 136 T HA 0.364 4.714 4.350 -0.001 0.000 0.266 136 T C 1.481 176.188 174.700 0.013 0.000 1.093 136 T CA 1.414 63.516 62.100 0.003 0.000 1.129 136 T CB 0.097 68.961 68.868 -0.007 0.000 0.899 136 T HN 2.016 nan 8.240 nan 0.000 0.491 137 G N 0.650 109.462 108.800 0.020 0.000 2.195 137 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.246 137 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.246 137 G C 1.121 176.041 174.900 0.033 0.000 0.984 137 G CA 0.623 45.743 45.100 0.032 0.000 0.633 137 G HN 1.259 nan 8.290 nan 0.000 0.525 138 V N -1.262 118.664 119.914 0.020 0.000 2.407 138 V HA -0.035 4.084 4.120 -0.001 0.000 0.248 138 V C 2.513 178.619 176.094 0.019 0.000 1.055 138 V CA 2.817 65.127 62.300 0.017 0.000 1.049 138 V CB -0.998 30.826 31.823 0.002 0.000 0.662 138 V HN 0.337 nan 8.190 nan 0.000 0.455 139 S N 1.913 117.624 115.700 0.018 0.000 2.345 139 S HA -0.165 4.304 4.470 -0.001 0.000 0.220 139 S C 2.235 176.848 174.600 0.023 0.000 1.031 139 S CA 1.901 60.112 58.200 0.017 0.000 0.996 139 S CB -0.558 62.661 63.200 0.032 0.000 0.882 139 S HN 0.927 nan 8.310 nan 0.000 0.445 140 S N 1.645 117.366 115.700 0.036 0.000 2.402 140 S HA 0.040 4.510 4.470 -0.001 0.000 0.229 140 S C 1.768 176.395 174.600 0.045 0.000 1.021 140 S CA 0.752 58.973 58.200 0.034 0.000 0.974 140 S CB -0.635 62.591 63.200 0.043 0.000 0.800 140 S HN 0.422 nan 8.310 nan 0.000 0.484 141 I N 1.495 122.117 120.570 0.088 0.000 2.315 141 I HA -0.113 4.056 4.170 -0.001 0.000 0.248 141 I C 2.677 178.884 176.117 0.149 0.000 1.117 141 I CA 1.318 62.731 61.300 0.188 0.000 1.404 141 I CB -0.184 37.914 38.000 0.164 0.000 1.071 141 I HN 0.242 nan 8.210 nan 0.000 0.419 142 K N 1.558 121.998 120.400 0.066 0.000 2.057 142 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 142 K C 2.068 178.665 176.600 -0.007 0.000 1.050 142 K CA 1.663 57.967 56.287 0.029 0.000 0.935 142 K CB -0.327 32.172 32.500 -0.003 0.000 0.715 142 K HN 0.246 nan 8.250 nan 0.000 0.439 143 A N 0.687 123.494 122.820 -0.022 0.000 1.902 143 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 143 A C 2.230 179.759 177.584 -0.090 0.000 1.181 143 A CA 1.781 53.789 52.037 -0.049 0.000 0.623 143 A CB -0.714 18.265 19.000 -0.035 0.000 0.818 143 A HN 0.358 nan 8.150 nan 0.000 0.443 144 I N -0.543 119.946 120.570 -0.135 0.000 2.226 144 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 144 I C 2.564 178.497 176.117 -0.307 0.000 1.100 144 I CA 1.752 62.864 61.300 -0.313 0.000 1.374 144 I CB -0.332 37.311 38.000 -0.595 0.000 1.057 144 I HN 0.526 nan 8.210 nan 0.000 0.413 145 E N 1.479 121.601 120.200 -0.129 0.000 2.070 145 E HA -0.259 4.091 4.350 -0.001 0.000 0.197 145 E C 2.304 178.881 176.600 -0.038 0.000 1.004 145 E CA 1.714 58.119 56.400 0.007 0.000 0.805 145 E CB -0.092 29.666 29.700 0.096 0.000 0.744 145 E HN 0.491 nan 8.360 nan 0.000 0.451 146 I N 0.775 121.314 120.570 -0.053 0.000 2.315 146 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 146 I C 2.415 178.488 176.117 -0.073 0.000 1.117 146 I CA 0.654 61.919 61.300 -0.058 0.000 1.404 146 I CB -0.141 37.821 38.000 -0.064 0.000 1.071 146 I HN 0.168 nan 8.210 nan 0.000 0.419 147 L N 0.406 121.571 121.223 -0.097 0.000 1.994 147 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 147 L C 2.670 179.482 176.870 -0.097 0.000 1.071 147 L CA 1.424 56.202 54.840 -0.103 0.000 0.745 147 L CB -0.687 41.295 42.059 -0.129 0.000 0.892 147 L HN 0.163 nan 8.230 nan 0.000 0.431 148 K N 0.137 120.468 120.400 -0.115 0.000 2.032 148 K HA -0.250 4.070 4.320 -0.001 0.000 0.209 148 K C 1.967 178.539 176.600 -0.047 0.000 1.048 148 K CA 1.524 57.760 56.287 -0.085 0.000 0.927 148 K CB -0.371 32.083 32.500 -0.076 0.000 0.712 148 K HN 0.348 nan 8.250 nan 0.000 0.441 149 E N 0.939 121.116 120.200 -0.038 0.000 2.147 149 E HA -0.165 4.185 4.350 -0.001 0.000 0.199 149 E C 1.266 177.847 176.600 -0.032 0.000 1.005 149 E CA 1.006 57.390 56.400 -0.026 0.000 0.810 149 E CB 0.093 29.778 29.700 -0.025 0.000 0.736 149 E HN 0.263 nan 8.360 nan 0.000 0.460 150 N N -1.373 117.301 118.700 -0.043 0.000 2.270 150 N HA 0.040 4.779 4.740 -0.001 0.000 0.198 150 N C 0.596 176.082 175.510 -0.039 0.000 1.117 150 N CA 0.820 53.845 53.050 -0.041 0.000 0.845 150 N CB 1.556 40.014 38.487 -0.049 0.000 0.980 150 N HN 0.296 nan 8.380 nan 0.000 0.486 151 G N 0.146 108.922 108.800 -0.040 0.000 2.192 151 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.193 151 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.193 151 G C 0.248 175.121 174.900 -0.044 0.000 0.999 151 G CA -0.054 45.024 45.100 -0.036 0.000 0.659 151 G HN 0.506 nan 8.290 nan 0.000 0.503 152 A N 0.245 123.030 122.820 -0.058 0.000 2.498 152 A HA 0.658 4.977 4.320 -0.001 0.000 0.239 152 A C 1.190 178.729 177.584 -0.074 0.000 1.068 152 A CA 1.448 53.441 52.037 -0.073 0.000 0.766 152 A CB 0.698 19.641 19.000 -0.095 0.000 1.003 152 A HN 0.267 nan 8.150 nan 0.000 0.497 153 K N 0.617 120.974 120.400 -0.073 0.000 2.363 153 K HA 0.120 4.439 4.320 -0.001 0.000 0.215 153 K C 0.219 176.767 176.600 -0.086 0.000 1.179 153 K CA 0.334 56.581 56.287 -0.067 0.000 0.856 153 K CB 0.108 32.581 32.500 -0.045 0.000 1.371 153 K HN 0.584 nan 8.250 nan 0.000 0.455 154 K N 2.182 122.528 120.400 -0.091 0.000 2.285 154 K HA 0.297 4.616 4.320 -0.001 0.000 0.286 154 K C -0.933 175.564 176.600 -0.172 0.000 1.072 154 K CA 0.112 56.329 56.287 -0.117 0.000 0.913 154 K CB 0.114 32.558 32.500 -0.094 0.000 1.067 154 K HN 0.115 nan 8.250 nan 0.000 0.479 155 I N 3.537 123.996 120.570 -0.185 0.000 2.533 155 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 155 I C -0.673 175.326 176.117 -0.197 0.000 1.056 155 I CA -0.750 60.423 61.300 -0.212 0.000 1.057 155 I CB 2.618 40.507 38.000 -0.185 0.000 1.240 155 I HN 0.506 nan 8.210 nan 0.000 0.423 156 T N 6.328 120.741 114.554 -0.235 0.000 2.824 156 T HA 0.482 4.832 4.350 -0.001 0.000 0.282 156 T C -0.761 173.959 174.700 0.033 0.000 0.993 156 T CA -0.411 61.637 62.100 -0.087 0.000 0.967 156 T CB 1.670 70.471 68.868 -0.112 0.000 0.960 156 T HN 0.215 nan 8.240 nan 0.000 0.441 157 L N 5.002 126.286 121.223 0.102 0.000 2.275 157 L HA 0.666 5.006 4.340 -0.001 0.000 0.288 157 L C -0.936 176.061 176.870 0.212 0.000 1.046 157 L CA -0.373 54.540 54.840 0.121 0.000 0.805 157 L CB 0.999 43.101 42.059 0.072 0.000 1.193 157 L HN 0.438 nan 8.230 nan 0.000 0.426 158 V N 5.536 125.566 119.914 0.194 0.000 2.378 158 V HA 0.897 5.017 4.120 -0.001 0.000 0.288 158 V C 0.175 176.348 176.094 0.131 0.000 1.016 158 V CA -0.169 62.247 62.300 0.193 0.000 0.840 158 V CB 0.667 32.589 31.823 0.165 0.000 0.994 158 V HN 1.003 nan 8.190 nan 0.000 0.431 159 A N 3.429 126.322 122.820 0.122 0.000 2.486 159 A HA 0.874 5.193 4.320 -0.001 0.000 0.289 159 A C 0.029 177.660 177.584 0.077 0.000 1.176 159 A CA -0.464 51.627 52.037 0.090 0.000 0.757 159 A CB 1.729 20.778 19.000 0.081 0.000 1.337 159 A HN 0.644 nan 8.150 nan 0.000 0.423 160 L N 0.106 121.364 121.223 0.058 0.000 2.185 160 L HA 0.477 4.816 4.340 -0.001 0.000 0.198 160 L C 0.090 176.986 176.870 0.045 0.000 1.079 160 L CA 1.443 56.306 54.840 0.038 0.000 0.780 160 L CB -0.080 41.986 42.059 0.012 0.000 0.955 160 L HN 0.622 nan 8.230 nan 0.000 0.462 161 I N -0.202 120.399 120.570 0.052 0.000 2.545 161 I HA 0.565 4.734 4.170 -0.001 0.000 0.292 161 I C -0.618 175.533 176.117 0.057 0.000 1.040 161 I CA -0.627 60.705 61.300 0.054 0.000 1.068 161 I CB 1.792 39.828 38.000 0.059 0.000 1.251 161 I HN 0.070 nan 8.210 nan 0.000 0.424 162 A N 4.147 126.997 122.820 0.050 0.000 2.356 162 A HA 0.951 5.270 4.320 -0.001 0.000 0.323 162 A C -0.618 176.991 177.584 0.042 0.000 1.119 162 A CA -0.627 51.438 52.037 0.046 0.000 0.790 162 A CB 1.536 20.561 19.000 0.041 0.000 1.273 162 A HN 0.783 nan 8.150 nan 0.000 0.452 163 A N 1.949 124.793 122.820 0.039 0.000 2.312 163 A HA 0.729 5.049 4.320 -0.001 0.000 0.328 163 A C -1.824 175.777 177.584 0.029 0.000 1.158 163 A CA -1.780 50.277 52.037 0.033 0.000 0.821 163 A CB 0.358 19.378 19.000 0.034 0.000 1.170 163 A HN 0.488 nan 8.150 nan 0.000 0.490 164 P HA -0.293 nan 4.420 nan 0.000 0.217 164 P C 1.305 178.623 177.300 0.030 0.000 1.162 164 P CA 2.218 65.329 63.100 0.019 0.000 0.901 164 P CB 0.064 31.757 31.700 -0.012 0.000 0.793 165 E N -0.761 119.451 120.200 0.020 0.000 2.153 165 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 165 E C 2.239 178.856 176.600 0.028 0.000 0.988 165 E CA 1.573 57.987 56.400 0.023 0.000 0.811 165 E CB -1.520 28.188 29.700 0.013 0.000 0.746 165 E HN 0.190 nan 8.360 nan 0.000 0.466 166 G N 1.613 110.429 108.800 0.028 0.000 2.418 166 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 166 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 166 G C 1.750 176.672 174.900 0.037 0.000 1.158 166 G CA 1.071 46.189 45.100 0.031 0.000 0.771 166 G HN 0.218 nan 8.290 nan 0.000 0.545 167 V N 1.451 121.389 119.914 0.040 0.000 2.343 167 V HA -0.078 4.042 4.120 -0.001 0.000 0.247 167 V C 3.293 179.413 176.094 0.043 0.000 1.051 167 V CA 2.675 65.000 62.300 0.041 0.000 1.036 167 V CB -1.006 30.842 31.823 0.042 0.000 0.654 167 V HN 0.632 nan 8.190 nan 0.000 0.451 168 E N 0.184 120.420 120.200 0.059 0.000 2.077 168 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 168 E C 2.232 178.848 176.600 0.026 0.000 0.989 168 E CA 1.851 58.288 56.400 0.061 0.000 0.800 168 E CB -0.899 28.866 29.700 0.108 0.000 0.746 168 E HN 0.709 nan 8.360 nan 0.000 0.452 169 A N 0.392 123.226 122.820 0.024 0.000 1.877 169 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 169 A C 2.747 180.333 177.584 0.004 0.000 1.186 169 A CA 1.971 54.011 52.037 0.006 0.000 0.620 169 A CB -0.626 18.381 19.000 0.012 0.000 0.822 169 A HN 0.508 nan 8.150 nan 0.000 0.443 170 V N 0.058 119.994 119.914 0.036 0.000 2.343 170 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 170 V C 2.519 178.645 176.094 0.053 0.000 1.051 170 V CA 2.229 64.575 62.300 0.077 0.000 1.036 170 V CB -0.756 31.122 31.823 0.092 0.000 0.654 170 V HN 0.689 nan 8.190 nan 0.000 0.451 171 E N 0.196 120.407 120.200 0.018 0.000 2.077 171 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 171 E C 2.376 178.953 176.600 -0.038 0.000 0.989 171 E CA 1.249 57.645 56.400 -0.006 0.000 0.800 171 E CB -0.058 29.626 29.700 -0.026 0.000 0.746 171 E HN 0.504 nan 8.360 nan 0.000 0.452 172 K N 0.574 120.943 120.400 -0.051 0.000 2.063 172 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 172 K C 2.174 178.690 176.600 -0.139 0.000 1.048 172 K CA 1.597 57.837 56.287 -0.079 0.000 0.928 172 K CB -0.005 32.455 32.500 -0.066 0.000 0.713 172 K HN -0.140 nan 8.250 nan 0.000 0.442 173 K N -0.512 119.760 120.400 -0.212 0.000 2.098 173 K HA -0.046 4.274 4.320 -0.001 0.000 0.203 173 K C -0.114 176.115 176.600 -0.617 0.000 1.051 173 K CA 1.123 57.118 56.287 -0.486 0.000 0.957 173 K CB 0.252 32.358 32.500 -0.656 0.000 0.738 173 K HN 0.036 nan 8.250 nan 0.000 0.447 174 Y N 1.456 121.740 120.300 -0.026 0.000 2.662 174 Y HA 0.205 4.755 4.550 -0.001 0.000 0.358 174 Y C 0.102 175.981 175.900 -0.036 0.000 1.041 174 Y CA -1.013 57.069 58.100 -0.030 0.000 1.184 174 Y CB 0.590 39.032 38.460 -0.030 0.000 1.114 174 Y HN 0.212 nan 8.280 nan 0.000 0.650 175 E N -1.390 118.849 120.200 0.064 0.000 2.333 175 E HA -0.174 4.176 4.350 -0.001 0.000 0.198 175 E C 0.056 176.666 176.600 0.017 0.000 1.007 175 E CA 1.578 57.989 56.400 0.019 0.000 0.845 175 E CB 0.179 29.873 29.700 -0.010 0.000 0.766 175 E HN 0.386 nan 8.360 nan 0.000 0.507 176 D N 0.830 121.251 120.400 0.035 0.000 2.369 176 D HA 0.073 4.712 4.640 -0.001 0.000 0.211 176 D C -0.249 176.040 176.300 -0.018 0.000 1.077 176 D CA 0.051 54.050 54.000 -0.001 0.000 0.842 176 D CB 0.865 41.662 40.800 -0.005 0.000 0.947 176 D HN 0.029 nan 8.370 nan 0.000 0.509 177 V N 2.634 122.551 119.914 0.005 0.000 2.408 177 V HA 0.075 4.194 4.120 -0.001 0.000 0.267 177 V C 0.581 176.660 176.094 -0.025 0.000 1.047 177 V CA -0.556 61.731 62.300 -0.021 0.000 0.937 177 V CB 1.120 32.939 31.823 -0.008 0.000 0.999 177 V HN -0.171 nan 8.190 nan 0.000 0.472 178 K N 5.271 125.648 120.400 -0.040 0.000 2.270 178 K HA 0.547 4.867 4.320 -0.001 0.000 0.276 178 K C -0.468 176.123 176.600 -0.014 0.000 1.023 178 K CA -0.090 56.165 56.287 -0.053 0.000 0.955 178 K CB 1.357 33.841 32.500 -0.025 0.000 0.975 178 K HN 0.535 nan 8.250 nan 0.000 0.471 179 I N 3.387 123.886 120.570 -0.119 0.000 2.447 179 I HA 0.227 4.397 4.170 -0.001 0.000 0.287 179 I C -0.872 175.114 176.117 -0.219 0.000 1.023 179 I CA -1.005 60.266 61.300 -0.048 0.000 1.083 179 I CB 1.067 39.055 38.000 -0.021 0.000 1.245 179 I HN 0.354 nan 8.210 nan 0.000 0.434 180 Y N 5.737 126.072 120.300 0.058 0.000 2.331 180 Y HA 0.627 5.177 4.550 -0.001 0.000 0.338 180 Y C 0.155 176.090 175.900 0.058 0.000 0.992 180 Y CA -0.765 57.374 58.100 0.065 0.000 1.121 180 Y CB 1.910 40.422 38.460 0.087 0.000 1.184 180 Y HN 0.345 nan 8.280 nan 0.000 0.469 181 V N -0.666 119.337 119.914 0.147 0.000 3.159 181 V HA 0.875 4.994 4.120 -0.001 0.000 0.308 181 V C 0.077 176.228 176.094 0.096 0.000 1.190 181 V CA -0.625 61.738 62.300 0.106 0.000 1.037 181 V CB 1.629 33.491 31.823 0.064 0.000 1.060 181 V HN 0.716 nan 8.190 nan 0.000 0.437 182 A N 1.171 124.035 122.820 0.073 0.000 2.081 182 A HA 0.888 5.207 4.320 -0.001 0.000 0.214 182 A C 1.091 178.705 177.584 0.051 0.000 1.158 182 A CA 0.903 52.977 52.037 0.061 0.000 0.724 182 A CB -0.243 18.781 19.000 0.040 0.000 0.826 182 A HN 2.414 nan 8.150 nan 0.000 0.463 183 A N -1.300 121.548 122.820 0.046 0.000 2.594 183 A HA 0.570 4.889 4.320 -0.001 0.000 0.296 183 A C -1.590 176.016 177.584 0.037 0.000 1.061 183 A CA -0.457 51.603 52.037 0.039 0.000 0.689 183 A CB 0.577 19.598 19.000 0.035 0.000 1.280 183 A HN 0.808 nan 8.150 nan 0.000 0.406 184 L N 1.763 123.005 121.223 0.031 0.000 2.280 184 L HA 0.657 4.997 4.340 -0.001 0.000 0.287 184 L C -0.654 176.232 176.870 0.027 0.000 1.023 184 L CA -0.070 54.787 54.840 0.029 0.000 0.819 184 L CB 0.838 42.911 42.059 0.023 0.000 1.212 184 L HN 0.726 nan 8.230 nan 0.000 0.420 185 D N 2.164 122.583 120.400 0.031 0.000 2.507 185 D HA 0.223 4.862 4.640 -0.001 0.000 0.280 185 D C 0.753 177.068 176.300 0.024 0.000 1.219 185 D CA -0.208 53.810 54.000 0.031 0.000 1.085 185 D CB 0.731 41.556 40.800 0.042 0.000 1.134 185 D HN 0.635 nan 8.370 nan 0.000 0.583 186 E N -0.495 119.720 120.200 0.025 0.000 2.075 186 E HA 0.101 4.451 4.350 -0.001 0.000 0.190 186 E C 0.385 176.994 176.600 0.015 0.000 0.969 186 E CA 0.459 56.868 56.400 0.016 0.000 0.815 186 E CB 0.572 30.282 29.700 0.017 0.000 0.776 186 E HN 0.329 nan 8.360 nan 0.000 0.457 187 R N -0.836 119.679 120.500 0.026 0.000 2.888 187 R HA 0.338 4.677 4.340 -0.001 0.000 0.277 187 R C -1.603 174.722 176.300 0.043 0.000 0.981 187 R CA -0.779 55.336 56.100 0.026 0.000 0.841 187 R CB 0.353 30.664 30.300 0.018 0.000 1.405 187 R HN -0.104 nan 8.270 nan 0.000 0.472 188 L N 1.741 122.989 121.223 0.042 0.000 2.344 188 L HA 0.461 4.800 4.340 -0.001 0.000 0.272 188 L C 0.026 176.939 176.870 0.071 0.000 1.035 188 L CA -1.203 53.672 54.840 0.060 0.000 0.807 188 L CB 1.446 43.528 42.059 0.038 0.000 1.237 188 L HN 0.772 nan 8.230 nan 0.000 0.442 189 N N -0.269 118.500 118.700 0.115 0.000 2.431 189 N HA 0.036 4.776 4.740 -0.001 0.000 0.289 189 N C 0.210 175.781 175.510 0.102 0.000 1.277 189 N CA -0.446 52.678 53.050 0.123 0.000 0.972 189 N CB 0.286 38.876 38.487 0.171 0.000 1.143 189 N HN 0.415 nan 8.380 nan 0.000 0.578 190 D N -1.716 118.737 120.400 0.088 0.000 2.309 190 D HA -0.092 4.547 4.640 -0.001 0.000 0.212 190 D C 0.378 176.564 176.300 -0.190 0.000 0.968 190 D CA 1.352 55.319 54.000 -0.054 0.000 0.882 190 D CB -0.287 40.446 40.800 -0.113 0.000 0.918 190 D HN 0.610 nan 8.370 nan 0.000 0.503 191 H N -1.553 117.589 119.070 0.119 0.000 2.520 191 H HA 0.388 4.943 4.556 -0.001 0.000 0.284 191 H C 1.383 176.751 175.328 0.065 0.000 1.037 191 H CA 0.369 56.503 56.048 0.144 0.000 1.168 191 H CB 0.663 30.578 29.762 0.256 0.000 1.497 191 H HN 0.079 nan 8.280 nan 0.000 0.547 192 G N -0.120 108.733 108.800 0.087 0.000 2.143 192 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.249 192 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.249 192 G C -0.407 174.417 174.900 -0.126 0.000 0.981 192 G CA -0.276 44.800 45.100 -0.041 0.000 0.665 192 G HN 0.347 nan 8.290 nan 0.000 0.528 193 Y N -0.012 120.343 120.300 0.091 0.000 2.299 193 Y HA 0.588 5.137 4.550 -0.001 0.000 0.326 193 Y C 1.491 177.428 175.900 0.062 0.000 1.164 193 Y CA -0.866 57.280 58.100 0.076 0.000 1.234 193 Y CB 0.748 39.252 38.460 0.074 0.000 1.219 193 Y HN 0.148 nan 8.280 nan 0.000 0.497 194 I N 4.743 125.437 120.570 0.206 0.000 2.556 194 I HA 0.049 4.218 4.170 -0.001 0.000 0.284 194 I C -0.228 175.967 176.117 0.129 0.000 1.114 194 I CA 0.423 61.803 61.300 0.133 0.000 1.418 194 I CB 0.239 38.303 38.000 0.108 0.000 1.394 194 I HN 0.387 nan 8.210 nan 0.000 0.552 195 I N 8.660 129.286 120.570 0.093 0.000 2.377 195 I HA 0.242 4.412 4.170 -0.001 0.000 0.293 195 I C -1.448 174.701 176.117 0.053 0.000 0.987 195 I CA -1.693 59.649 61.300 0.071 0.000 1.185 195 I CB 2.066 40.102 38.000 0.060 0.000 1.341 195 I HN 0.407 nan 8.210 nan 0.000 0.455 196 P HA 0.029 nan 4.420 nan 0.000 0.231 196 P C 0.931 178.266 177.300 0.058 0.000 1.168 196 P CA 0.743 63.870 63.100 0.045 0.000 0.779 196 P CB 0.428 32.147 31.700 0.032 0.000 0.844 197 G N 1.640 110.482 108.800 0.069 0.000 2.594 197 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.297 197 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.297 197 G C 0.084 175.038 174.900 0.090 0.000 1.273 197 G CA 0.826 45.980 45.100 0.090 0.000 0.974 197 G HN 0.462 nan 8.290 nan 0.000 0.552 198 L N -2.756 118.539 121.223 0.120 0.000 3.695 198 L HA 0.681 5.021 4.340 -0.001 0.000 0.349 198 L C 1.119 178.054 176.870 0.109 0.000 1.304 198 L CA 0.847 55.768 54.840 0.135 0.000 1.078 198 L CB 0.062 42.248 42.059 0.212 0.000 1.440 198 L HN 2.746 nan 8.230 nan 0.000 0.620 199 G N 0.109 108.950 108.800 0.069 0.000 2.488 199 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.237 199 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.237 199 G C -1.045 173.914 174.900 0.097 0.000 1.209 199 G CA 0.204 45.285 45.100 -0.032 0.000 0.929 199 G HN 0.473 nan 8.290 nan 0.000 0.578 200 D N 1.595 122.014 120.400 0.032 0.000 2.359 200 D HA 0.589 5.229 4.640 -0.001 0.000 0.230 200 D C 1.365 177.710 176.300 0.076 0.000 1.118 200 D CA 0.614 54.721 54.000 0.179 0.000 0.844 200 D CB 1.117 42.018 40.800 0.168 0.000 1.059 200 D HN 0.773 nan 8.370 nan 0.000 0.493 201 A N 3.688 126.604 122.820 0.161 0.000 1.873 201 A HA -0.051 4.268 4.320 -0.001 0.000 0.215 201 A C 2.017 179.654 177.584 0.089 0.000 1.186 201 A CA 1.734 53.883 52.037 0.186 0.000 0.616 201 A CB -0.821 18.331 19.000 0.253 0.000 0.823 201 A HN 0.634 nan 8.150 nan 0.000 0.442 202 G N -0.030 108.853 108.800 0.138 0.000 2.476 202 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 202 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 202 G C 1.104 176.085 174.900 0.136 0.000 1.164 202 G CA 1.403 46.623 45.100 0.201 0.000 0.768 202 G HN 0.474 nan 8.290 nan 0.000 0.560 203 D N 0.197 120.629 120.400 0.054 0.000 2.117 203 D HA -0.021 4.619 4.640 -0.001 0.000 0.198 203 D C 2.671 178.884 176.300 -0.145 0.000 0.982 203 D CA 0.536 54.533 54.000 -0.005 0.000 0.828 203 D CB -0.228 40.561 40.800 -0.020 0.000 0.967 203 D HN 0.258 nan 8.370 nan 0.000 0.464 204 R N -0.029 120.276 120.500 -0.327 0.000 2.148 204 R HA 0.070 4.410 4.340 -0.001 0.000 0.223 204 R C 2.300 178.215 176.300 -0.641 0.000 1.088 204 R CA 0.366 56.065 56.100 -0.667 0.000 0.985 204 R CB -0.111 29.402 30.300 -1.313 0.000 0.880 204 R HN 0.241 nan 8.270 nan 0.000 0.451 205 L N -0.937 120.009 121.223 -0.462 0.000 2.131 205 L HA -0.036 4.304 4.340 -0.001 0.000 0.206 205 L C 1.068 177.619 176.870 -0.533 0.000 1.087 205 L CA 1.091 55.638 54.840 -0.489 0.000 0.767 205 L CB 0.059 41.554 42.059 -0.940 0.000 0.917 205 L HN 0.103 nan 8.230 nan 0.000 0.441 206 F N -1.790 118.159 119.950 -0.002 0.000 2.746 206 F HA 0.308 4.834 4.527 -0.001 0.000 0.320 206 F C 0.920 176.706 175.800 -0.024 0.000 1.097 206 F CA -0.686 57.314 58.000 0.000 0.000 1.195 206 F CB 0.061 39.068 39.000 0.011 0.000 1.056 206 F HN -0.139 nan 8.300 nan 0.000 0.562 207 R N 2.036 122.573 120.500 0.061 0.000 3.336 207 R HA -0.151 4.188 4.340 -0.001 0.000 0.260 207 R C -0.737 175.582 176.300 0.032 0.000 1.032 207 R CA 0.796 56.904 56.100 0.014 0.000 0.693 207 R CB -1.706 28.600 30.300 0.011 0.000 1.134 207 R HN 0.395 nan 8.270 nan 0.000 0.433 208 T N -1.957 112.625 114.554 0.046 0.000 2.944 208 T HA 0.669 5.019 4.350 -0.001 0.000 0.284 208 T C 0.211 174.911 174.700 0.000 0.000 1.010 208 T CA -0.940 61.177 62.100 0.028 0.000 1.025 208 T CB 2.645 71.543 68.868 0.049 0.000 1.079 208 T HN 0.218 nan 8.240 nan 0.000 0.516 209 K N 0.000 120.394 120.400 -0.011 0.000 2.780 209 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 209 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 209 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543