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 1dcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSNFTGLKV LVMDENGVSR MVTKGLLVHL GCEVTTVSSN EECLRVVSHE DATA SEQUENCE HKVVFMDVCM PGVENYQIAL RIHEKFTXQR HQRPLLVALS GNTDKSTKEK DATA SEQUENCE CMSFGLDGVL LKPVSLDNIR DVLSDLLEPR VLYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.328 175.328 0.000 0.000 0.993 1 H CA 0.000 56.061 56.048 0.022 0.000 1.023 1 H CB 0.000 29.773 29.762 0.018 0.000 1.292 2 M N 2.476 121.904 119.600 -0.286 0.000 2.182 2 M HA 0.257 4.742 4.480 0.010 0.000 0.266 2 M C -0.864 175.019 176.300 -0.696 0.000 0.989 2 M CA -0.211 54.858 55.300 -0.384 0.000 1.003 2 M CB 1.489 33.997 32.600 -0.154 0.000 1.812 2 M HN 0.462 nan 8.290 nan 0.000 0.472 3 S N 2.363 117.692 115.700 -0.619 0.000 2.470 3 S HA 0.113 4.589 4.470 0.010 0.000 0.222 3 S C 0.046 174.352 174.600 -0.491 0.000 1.024 3 S CA 0.504 58.410 58.200 -0.489 0.000 0.931 3 S CB -0.061 62.961 63.200 -0.296 0.000 0.791 3 S HN 0.838 nan 8.310 nan 0.000 0.513 4 N N -0.410 117.890 118.700 -0.668 0.000 2.229 4 N HA 0.445 5.191 4.740 0.010 0.000 0.298 4 N C -1.315 173.700 175.510 -0.824 0.000 1.114 4 N CA -0.822 51.893 53.050 -0.559 0.000 0.776 4 N CB 0.568 38.885 38.487 -0.283 0.000 1.501 4 N HN -0.066 nan 8.380 nan 0.000 0.474 5 F N -0.559 119.366 119.950 -0.042 0.000 2.881 5 F HA 0.336 4.865 4.527 0.003 0.000 0.343 5 F C 0.196 175.986 175.800 -0.015 0.000 1.233 5 F CA -0.704 57.287 58.000 -0.016 0.000 1.262 5 F CB 0.113 39.119 39.000 0.010 0.000 0.980 5 F HN 0.329 nan 8.300 nan 0.000 0.506 6 T N 1.074 115.646 114.554 0.029 0.000 2.709 6 T HA 0.262 4.618 4.350 0.010 0.000 0.269 6 T C 1.277 176.004 174.700 0.044 0.000 1.008 6 T CA 1.511 63.623 62.100 0.019 0.000 1.194 6 T CB 0.132 68.982 68.868 -0.029 0.000 0.986 6 T HN 0.857 nan 8.240 nan 0.000 0.508 7 G N 2.284 111.115 108.800 0.051 0.000 2.175 7 G HA2 -0.223 3.743 3.960 0.010 0.000 0.244 7 G HA3 -0.223 3.743 3.960 0.010 0.000 0.244 7 G C 0.074 175.016 174.900 0.070 0.000 0.982 7 G CA -0.167 44.962 45.100 0.050 0.000 0.641 7 G HN 0.757 nan 8.290 nan 0.000 0.527 8 L N 1.634 122.921 121.223 0.106 0.000 2.534 8 L HA 0.426 4.772 4.340 0.010 0.000 0.271 8 L C 0.650 177.578 176.870 0.095 0.000 1.178 8 L CA -0.036 54.873 54.840 0.115 0.000 0.907 8 L CB 0.389 42.545 42.059 0.162 0.000 1.164 8 L HN 0.040 nan 8.230 nan 0.000 0.482 9 K N 5.596 126.048 120.400 0.086 0.000 2.262 9 K HA 0.316 4.642 4.320 0.010 0.000 0.288 9 K C -0.923 175.770 176.600 0.155 0.000 1.090 9 K CA -0.090 56.261 56.287 0.107 0.000 0.918 9 K CB 0.272 32.810 32.500 0.063 0.000 1.139 9 K HN 0.551 nan 8.250 nan 0.000 0.462 10 V N 1.496 121.508 119.914 0.162 0.000 3.001 10 V HA 0.663 4.789 4.120 0.010 0.000 0.314 10 V C -0.957 175.173 176.094 0.059 0.000 1.099 10 V CA -1.343 61.047 62.300 0.149 0.000 0.989 10 V CB 2.045 34.011 31.823 0.239 0.000 1.040 10 V HN 0.457 nan 8.190 nan 0.000 0.434 11 L N 3.139 124.331 121.223 -0.051 0.000 2.362 11 L HA 0.881 5.226 4.340 0.010 0.000 0.271 11 L C -0.830 176.030 176.870 -0.016 0.000 1.002 11 L CA -0.352 54.366 54.840 -0.202 0.000 0.818 11 L CB 2.112 43.827 42.059 -0.574 0.000 1.298 11 L HN 0.671 nan 8.230 nan 0.000 0.420 12 V N 5.636 125.530 119.914 -0.032 0.000 2.448 12 V HA 0.563 4.689 4.120 0.010 0.000 0.295 12 V C -0.287 175.790 176.094 -0.029 0.000 1.025 12 V CA -0.470 61.835 62.300 0.008 0.000 0.859 12 V CB 1.596 33.402 31.823 -0.027 0.000 0.988 12 V HN 0.758 nan 8.190 nan 0.000 0.431 13 M N 5.142 124.730 119.600 -0.019 0.000 2.078 13 M HA 0.549 5.034 4.480 0.010 0.000 0.320 13 M C -1.573 174.706 176.300 -0.035 0.000 0.969 13 M CA -0.086 55.193 55.300 -0.036 0.000 0.929 13 M CB 0.967 33.539 32.600 -0.046 0.000 1.504 13 M HN 0.810 nan 8.290 nan 0.000 0.419 14 D N 2.676 123.055 120.400 -0.035 0.000 2.966 14 D HA 0.297 4.943 4.640 0.010 0.000 0.222 14 D C 0.471 176.751 176.300 -0.033 0.000 1.292 14 D CA 0.280 54.258 54.000 -0.037 0.000 0.907 14 D CB 1.698 42.476 40.800 -0.037 0.000 1.621 14 D HN 0.643 nan 8.370 nan 0.000 0.557 15 E N 2.792 122.972 120.200 -0.033 0.000 2.204 15 E HA -0.123 4.232 4.350 0.010 0.000 0.194 15 E C 0.809 177.395 176.600 -0.024 0.000 0.989 15 E CA 0.692 57.076 56.400 -0.026 0.000 0.824 15 E CB -0.377 29.308 29.700 -0.025 0.000 0.756 15 E HN 0.554 nan 8.360 nan 0.000 0.477 16 N N -0.618 118.066 118.700 -0.026 0.000 2.444 16 N HA 0.300 5.046 4.740 0.010 0.000 0.271 16 N C 1.328 176.823 175.510 -0.025 0.000 1.069 16 N CA 0.262 53.297 53.050 -0.024 0.000 0.965 16 N CB 1.207 39.679 38.487 -0.025 0.000 1.092 16 N HN 0.103 nan 8.380 nan 0.000 0.476 17 G N 2.294 111.081 108.800 -0.022 0.000 2.418 17 G HA2 -0.192 3.774 3.960 0.010 0.000 0.217 17 G HA3 -0.192 3.774 3.960 0.010 0.000 0.217 17 G C 1.309 176.195 174.900 -0.024 0.000 1.158 17 G CA 0.534 45.621 45.100 -0.022 0.000 0.771 17 G HN 0.480 nan 8.290 nan 0.000 0.545 18 V N 0.709 120.609 119.914 -0.023 0.000 2.295 18 V HA -0.174 3.952 4.120 0.010 0.000 0.246 18 V C 3.029 179.104 176.094 -0.031 0.000 1.049 18 V CA 2.248 64.533 62.300 -0.025 0.000 1.024 18 V CB -0.421 31.389 31.823 -0.022 0.000 0.648 18 V HN 0.479 nan 8.190 nan 0.000 0.447 19 S N -0.449 115.232 115.700 -0.032 0.000 2.356 19 S HA -0.266 4.209 4.470 0.010 0.000 0.223 19 S C 2.236 176.809 174.600 -0.046 0.000 1.032 19 S CA 2.047 60.224 58.200 -0.038 0.000 1.005 19 S CB -0.334 62.845 63.200 -0.035 0.000 0.867 19 S HN 0.535 nan 8.310 nan 0.000 0.449 20 R N 0.145 120.621 120.500 -0.041 0.000 2.081 20 R HA -0.057 4.289 4.340 0.010 0.000 0.235 20 R C 2.593 178.863 176.300 -0.050 0.000 1.131 20 R CA 1.800 57.873 56.100 -0.046 0.000 0.960 20 R CB -0.386 29.892 30.300 -0.037 0.000 0.856 20 R HN 0.562 nan 8.270 nan 0.000 0.436 21 M N 0.203 119.778 119.600 -0.041 0.000 2.086 21 M HA -0.162 4.324 4.480 0.010 0.000 0.261 21 M C 1.879 178.152 176.300 -0.046 0.000 1.067 21 M CA 1.725 57.002 55.300 -0.038 0.000 1.116 21 M CB 0.058 32.641 32.600 -0.030 0.000 1.348 21 M HN 0.115 nan 8.290 nan 0.000 0.407 22 V N 0.361 120.246 119.914 -0.049 0.000 2.295 22 V HA -0.271 3.854 4.120 0.010 0.000 0.246 22 V C 2.312 178.361 176.094 -0.075 0.000 1.049 22 V CA 2.398 64.665 62.300 -0.054 0.000 1.024 22 V CB -1.348 30.445 31.823 -0.050 0.000 0.648 22 V HN 0.570 nan 8.190 nan 0.000 0.447 23 T N -0.340 114.158 114.554 -0.094 0.000 2.720 23 T HA -0.282 4.074 4.350 0.010 0.000 0.268 23 T C 1.949 176.552 174.700 -0.161 0.000 1.037 23 T CA 2.016 64.026 62.100 -0.150 0.000 1.144 23 T CB -0.251 68.519 68.868 -0.164 0.000 0.864 23 T HN 0.489 nan 8.240 nan 0.000 0.444 24 K N 0.640 120.973 120.400 -0.112 0.000 2.057 24 K HA -0.091 4.235 4.320 0.010 0.000 0.207 24 K C 2.548 179.110 176.600 -0.063 0.000 1.049 24 K CA 1.493 57.727 56.287 -0.089 0.000 0.931 24 K CB -0.616 31.851 32.500 -0.055 0.000 0.714 24 K HN 0.355 nan 8.250 nan 0.000 0.440 25 G N 1.477 110.247 108.800 -0.050 0.000 2.440 25 G HA2 -0.238 3.728 3.960 0.010 0.000 0.218 25 G HA3 -0.238 3.728 3.960 0.010 0.000 0.218 25 G C 1.501 176.397 174.900 -0.007 0.000 1.154 25 G CA 0.960 46.045 45.100 -0.024 0.000 0.767 25 G HN 0.236 nan 8.290 nan 0.000 0.552 26 L N -0.112 121.088 121.223 -0.038 0.000 2.056 26 L HA 0.012 4.358 4.340 0.010 0.000 0.207 26 L C 2.903 179.776 176.870 0.006 0.000 1.078 26 L CA 0.558 55.389 54.840 -0.015 0.000 0.749 26 L CB -0.466 41.554 42.059 -0.066 0.000 0.901 26 L HN 0.169 nan 8.230 nan 0.000 0.433 27 L N -0.920 120.257 121.223 -0.077 0.000 2.083 27 L HA -0.169 4.177 4.340 0.010 0.000 0.209 27 L C 2.505 179.378 176.870 0.006 0.000 1.083 27 L CA 0.679 55.473 54.840 -0.076 0.000 0.752 27 L CB -0.536 41.420 42.059 -0.171 0.000 0.899 27 L HN 0.078 nan 8.230 nan 0.000 0.433 28 V N -0.720 119.202 119.914 0.014 0.000 2.515 28 V HA -0.286 3.840 4.120 0.010 0.000 0.250 28 V C 2.396 178.524 176.094 0.057 0.000 1.058 28 V CA 1.839 64.158 62.300 0.032 0.000 1.064 28 V CB -0.686 31.153 31.823 0.027 0.000 0.675 28 V HN 0.504 nan 8.190 nan 0.000 0.461 29 H N -0.209 118.860 119.070 -0.001 0.000 2.462 29 H HA 0.022 4.584 4.556 0.009 0.000 0.292 29 H C 1.804 177.147 175.328 0.024 0.000 1.049 29 H CA 1.348 57.399 56.048 0.006 0.000 1.334 29 H CB -0.049 29.713 29.762 -0.000 0.000 1.404 29 H HN 0.364 nan 8.280 nan 0.000 0.544 30 L N -1.059 120.167 121.223 0.004 0.000 2.558 30 L HA 0.187 4.533 4.340 0.010 0.000 0.225 30 L C 1.430 178.317 176.870 0.028 0.000 1.128 30 L CA 0.610 55.467 54.840 0.028 0.000 0.868 30 L CB 0.238 42.432 42.059 0.225 0.000 1.006 30 L HN 0.622 nan 8.230 nan 0.000 0.454 31 G N -0.916 107.884 108.800 0.000 0.000 2.134 31 G HA2 -0.215 3.751 3.960 0.010 0.000 0.209 31 G HA3 -0.215 3.751 3.960 0.010 0.000 0.209 31 G C 0.129 175.063 174.900 0.056 0.000 0.993 31 G CA -0.256 44.850 45.100 0.011 0.000 0.669 31 G HN 0.269 nan 8.290 nan 0.000 0.519 32 C N 0.749 120.089 119.300 0.068 0.000 2.459 32 C HA 0.570 5.036 4.460 0.010 0.000 0.374 32 C C 0.783 175.803 174.990 0.048 0.000 1.241 32 C CA -0.464 58.597 59.018 0.071 0.000 2.352 32 C CB 0.984 28.761 27.740 0.062 0.000 2.490 32 C HN 0.511 nan 8.230 nan 0.000 0.583 33 E N 1.248 121.483 120.200 0.058 0.000 2.014 33 E HA 0.339 4.695 4.350 0.010 0.000 0.275 33 E C -0.995 175.642 176.600 0.062 0.000 0.997 33 E CA -0.124 56.307 56.400 0.052 0.000 0.804 33 E CB 0.858 30.590 29.700 0.053 0.000 1.090 33 E HN 0.439 nan 8.360 nan 0.000 0.401 34 V N 3.297 123.235 119.914 0.039 0.000 2.407 34 V HA 0.245 4.371 4.120 0.010 0.000 0.278 34 V C 0.339 176.447 176.094 0.023 0.000 1.037 34 V CA -0.511 61.804 62.300 0.026 0.000 0.900 34 V CB 1.493 33.311 31.823 -0.009 0.000 0.983 34 V HN 0.567 nan 8.190 nan 0.000 0.459 35 T N 3.735 118.299 114.554 0.018 0.000 2.855 35 T HA 0.668 5.023 4.350 0.010 0.000 0.281 35 T C 0.130 174.805 174.700 -0.042 0.000 1.007 35 T CA -0.451 61.653 62.100 0.007 0.000 1.009 35 T CB 1.636 70.531 68.868 0.045 0.000 0.983 35 T HN 0.929 nan 8.240 nan 0.000 0.455 36 T N -0.681 113.854 114.554 -0.031 0.000 2.907 36 T HA 0.855 5.210 4.350 0.010 0.000 0.292 36 T C -0.419 174.260 174.700 -0.034 0.000 1.043 36 T CA -0.857 61.219 62.100 -0.039 0.000 1.003 36 T CB 1.423 70.272 68.868 -0.031 0.000 1.084 36 T HN 0.665 nan 8.240 nan 0.000 0.483 37 V N -1.249 118.643 119.914 -0.037 0.000 3.147 37 V HA 0.847 4.972 4.120 0.010 0.000 0.306 37 V C 0.073 176.151 176.094 -0.027 0.000 1.209 37 V CA -0.522 61.761 62.300 -0.029 0.000 1.023 37 V CB 1.767 33.571 31.823 -0.031 0.000 1.059 37 V HN 1.188 nan 8.190 nan 0.000 0.435 38 S N -0.317 115.371 115.700 -0.021 0.000 2.749 38 S HA 0.575 5.050 4.470 0.010 0.000 0.246 38 S C 0.281 174.870 174.600 -0.018 0.000 1.023 38 S CA 0.246 58.433 58.200 -0.021 0.000 1.012 38 S CB -0.443 62.746 63.200 -0.018 0.000 0.942 38 S HN 1.914 nan 8.310 nan 0.000 0.531 39 S N 0.224 115.914 115.700 -0.017 0.000 2.570 39 S HA 0.494 4.970 4.470 0.010 0.000 0.270 39 S C 0.027 174.620 174.600 -0.011 0.000 1.149 39 S CA -0.834 57.358 58.200 -0.013 0.000 0.837 39 S CB 0.837 64.032 63.200 -0.007 0.000 1.124 39 S HN -0.027 nan 8.310 nan 0.000 0.465 40 N N 1.344 120.039 118.700 -0.008 0.000 2.080 40 N HA -0.057 4.688 4.740 0.010 0.000 0.189 40 N C 2.152 177.666 175.510 0.006 0.000 1.036 40 N CA 1.771 54.820 53.050 -0.002 0.000 0.846 40 N CB -1.068 37.421 38.487 0.003 0.000 1.015 40 N HN 0.940 nan 8.380 nan 0.000 0.423 41 E N 1.768 121.973 120.200 0.007 0.000 2.097 41 E HA -0.246 4.110 4.350 0.010 0.000 0.196 41 E C 1.776 178.382 176.600 0.010 0.000 1.000 41 E CA 1.693 58.099 56.400 0.010 0.000 0.804 41 E CB -0.900 28.806 29.700 0.009 0.000 0.740 41 E HN 0.667 nan 8.360 nan 0.000 0.454 42 E N -0.904 119.298 120.200 0.005 0.000 2.072 42 E HA -0.137 4.219 4.350 0.010 0.000 0.191 42 E C 2.274 178.878 176.600 0.006 0.000 0.985 42 E CA 1.030 57.432 56.400 0.004 0.000 0.801 42 E CB -0.389 29.310 29.700 -0.002 0.000 0.750 42 E HN 0.616 nan 8.360 nan 0.000 0.452 43 C N 0.500 119.801 119.300 0.001 0.000 2.429 43 C HA -0.072 4.394 4.460 0.010 0.000 0.277 43 C C 2.542 177.548 174.990 0.026 0.000 1.262 43 C CA 0.621 59.639 59.018 -0.001 0.000 1.733 43 C CB -1.099 26.634 27.740 -0.013 0.000 2.010 43 C HN 0.484 nan 8.230 nan 0.000 0.483 44 L N -0.031 121.211 121.223 0.031 0.000 2.141 44 L HA -0.089 4.257 4.340 0.010 0.000 0.209 44 L C 2.878 179.772 176.870 0.040 0.000 1.094 44 L CA 1.426 56.294 54.840 0.046 0.000 0.763 44 L CB -0.575 41.506 42.059 0.037 0.000 0.908 44 L HN 0.368 nan 8.230 nan 0.000 0.437 45 R N -1.152 119.365 120.500 0.029 0.000 2.140 45 R HA 0.003 4.349 4.340 0.010 0.000 0.213 45 R C 2.150 178.471 176.300 0.036 0.000 1.059 45 R CA 0.509 56.622 56.100 0.021 0.000 1.000 45 R CB 0.001 30.309 30.300 0.014 0.000 0.910 45 R HN 0.141 nan 8.270 nan 0.000 0.455 46 V N 0.774 120.719 119.914 0.052 0.000 2.535 46 V HA -0.033 4.093 4.120 0.010 0.000 0.246 46 V C 1.183 177.387 176.094 0.183 0.000 1.045 46 V CA 0.540 62.892 62.300 0.088 0.000 1.058 46 V CB 0.146 32.005 31.823 0.061 0.000 0.689 46 V HN 0.080 nan 8.190 nan 0.000 0.461 47 V N 2.954 122.972 119.914 0.175 0.000 2.475 47 V HA 0.214 4.339 4.120 0.010 0.000 0.292 47 V C 0.380 176.733 176.094 0.430 0.000 1.003 47 V CA 0.670 63.175 62.300 0.343 0.000 1.120 47 V CB 0.228 32.204 31.823 0.255 0.000 0.937 47 V HN 0.676 nan 8.190 nan 0.000 0.476 48 S N 3.808 119.773 115.700 0.441 0.000 2.709 48 S HA 0.474 4.949 4.470 0.010 0.000 0.302 48 S C 0.779 175.445 174.600 0.111 0.000 1.127 48 S CA -0.076 58.194 58.200 0.116 0.000 0.905 48 S CB 1.333 64.332 63.200 -0.334 0.000 1.151 48 S HN 1.004 nan 8.310 nan 0.000 0.510 49 H N 0.037 119.285 119.070 0.296 0.000 2.489 49 H HA 0.040 4.602 4.556 0.010 0.000 0.295 49 H C 1.330 176.598 175.328 -0.099 0.000 1.082 49 H CA 1.714 57.855 56.048 0.155 0.000 1.295 49 H CB -0.394 29.310 29.762 -0.096 0.000 1.380 49 H HN 0.596 nan 8.280 nan 0.000 0.548 50 E N 1.168 121.042 120.200 -0.543 0.000 2.085 50 E HA -0.147 4.208 4.350 0.010 0.000 0.194 50 E C 0.202 176.656 176.600 -0.244 0.000 0.994 50 E CA 0.862 57.036 56.400 -0.377 0.000 0.801 50 E CB -0.346 28.990 29.700 -0.607 0.000 0.743 50 E HN 0.740 nan 8.360 nan 0.000 0.453 51 H N 1.596 120.631 119.070 -0.059 0.000 3.017 51 H HA 0.085 4.642 4.556 0.003 0.000 0.276 51 H C 1.209 176.486 175.328 -0.085 0.000 1.062 51 H CA 0.111 56.126 56.048 -0.055 0.000 1.486 51 H CB 0.718 30.445 29.762 -0.058 0.000 1.507 51 H HN -0.081 nan 8.280 nan 0.000 0.508 52 K N 2.168 122.596 120.400 0.048 0.000 2.305 52 K HA 0.102 4.428 4.320 0.010 0.000 0.199 52 K C 0.395 176.946 176.600 -0.082 0.000 1.047 52 K CA 0.321 56.597 56.287 -0.018 0.000 0.976 52 K CB 0.709 33.212 32.500 0.005 0.000 0.765 52 K HN 0.243 nan 8.250 nan 0.000 0.474 53 V N 0.701 120.566 119.914 -0.082 0.000 2.932 53 V HA 0.303 4.429 4.120 0.010 0.000 0.307 53 V C -0.838 175.117 176.094 -0.233 0.000 1.147 53 V CA -1.078 61.084 62.300 -0.230 0.000 0.951 53 V CB 2.624 34.245 31.823 -0.338 0.000 1.031 53 V HN -0.316 nan 8.190 nan 0.000 0.426 54 V N 4.090 123.800 119.914 -0.341 0.000 2.407 54 V HA 0.521 4.646 4.120 0.010 0.000 0.291 54 V C -0.935 174.968 176.094 -0.319 0.000 1.018 54 V CA -0.370 61.785 62.300 -0.242 0.000 0.842 54 V CB 1.406 33.112 31.823 -0.196 0.000 0.996 54 V HN 0.679 nan 8.190 nan 0.000 0.426 55 F N 5.990 125.869 119.950 -0.118 0.000 2.405 55 F HA 0.687 5.219 4.527 0.008 0.000 0.355 55 F C 0.462 176.196 175.800 -0.109 0.000 1.121 55 F CA -0.512 57.426 58.000 -0.105 0.000 1.112 55 F CB 1.277 40.220 39.000 -0.095 0.000 1.126 55 F HN 0.421 nan 8.300 nan 0.000 0.481 56 M N 0.799 120.408 119.600 0.015 0.000 2.464 56 M HA 0.556 5.042 4.480 0.010 0.000 0.308 56 M C -1.545 174.709 176.300 -0.077 0.000 1.127 56 M CA -0.981 54.291 55.300 -0.047 0.000 0.913 56 M CB 2.121 34.662 32.600 -0.099 0.000 1.689 56 M HN 0.368 nan 8.290 nan 0.000 0.445 57 D N 1.740 122.089 120.400 -0.085 0.000 2.308 57 D HA 0.387 5.033 4.640 0.010 0.000 0.251 57 D C 0.266 176.458 176.300 -0.181 0.000 1.127 57 D CA -0.359 53.580 54.000 -0.102 0.000 0.876 57 D CB 1.405 42.162 40.800 -0.072 0.000 1.176 57 D HN 0.611 nan 8.370 nan 0.000 0.446 58 V N 1.185 120.967 119.914 -0.219 0.000 2.909 58 V HA 0.223 4.349 4.120 0.010 0.000 0.362 58 V C 0.755 176.753 176.094 -0.160 0.000 1.356 58 V CA -0.500 61.593 62.300 -0.345 0.000 1.195 58 V CB -0.469 30.910 31.823 -0.740 0.000 1.256 58 V HN 0.676 nan 8.190 nan 0.000 0.567 59 C N 0.859 120.104 119.300 -0.092 0.000 2.576 59 C HA 0.351 4.817 4.460 0.010 0.000 0.267 59 C C 1.359 176.336 174.990 -0.022 0.000 1.364 59 C CA -0.247 58.748 59.018 -0.039 0.000 1.723 59 C CB -1.107 26.614 27.740 -0.032 0.000 1.778 59 C HN 0.593 nan 8.230 nan 0.000 0.572 60 M N 2.679 122.259 119.600 -0.032 0.000 2.245 60 M HA 0.202 4.688 4.480 0.010 0.000 0.330 60 M C -1.828 174.478 176.300 0.011 0.000 1.098 60 M CA -1.970 53.322 55.300 -0.014 0.000 1.172 60 M CB -0.334 32.254 32.600 -0.021 0.000 1.467 60 M HN 0.031 nan 8.290 nan 0.000 0.454 61 P HA 0.211 nan 4.420 nan 0.000 0.269 61 P C 0.421 177.736 177.300 0.026 0.000 1.215 61 P CA 0.322 63.434 63.100 0.019 0.000 0.780 61 P CB 0.445 32.151 31.700 0.011 0.000 0.898 62 G N 1.385 110.199 108.800 0.024 0.000 2.547 62 G HA2 -0.254 3.712 3.960 0.010 0.000 0.271 62 G HA3 -0.254 3.712 3.960 0.010 0.000 0.271 62 G C 0.454 175.362 174.900 0.013 0.000 1.209 62 G CA 0.418 45.522 45.100 0.006 0.000 0.959 62 G HN 0.801 nan 8.290 nan 0.000 0.563 63 V N -2.388 117.503 119.914 -0.038 0.000 3.085 63 V HA 0.494 4.620 4.120 0.010 0.000 0.345 63 V C 1.542 177.630 176.094 -0.010 0.000 1.397 63 V CA 1.274 63.520 62.300 -0.091 0.000 1.165 63 V CB 0.183 31.706 31.823 -0.499 0.000 1.153 63 V HN 0.744 nan 8.190 nan 0.000 0.495 64 E N 1.470 121.682 120.200 0.020 0.000 2.085 64 E HA -0.223 4.132 4.350 0.010 0.000 0.194 64 E C 1.484 178.077 176.600 -0.012 0.000 0.994 64 E CA 2.004 58.409 56.400 0.009 0.000 0.801 64 E CB -0.250 29.453 29.700 0.005 0.000 0.743 64 E HN 0.792 nan 8.360 nan 0.000 0.453 65 N N -0.620 118.052 118.700 -0.048 0.000 2.461 65 N HA -0.044 4.701 4.740 0.010 0.000 0.188 65 N C 0.803 176.162 175.510 -0.252 0.000 1.134 65 N CA 0.103 53.060 53.050 -0.156 0.000 0.878 65 N CB 0.191 38.538 38.487 -0.234 0.000 0.972 65 N HN 0.173 nan 8.380 nan 0.000 0.456 66 Y N 0.926 121.088 120.300 -0.229 0.000 2.503 66 Y HA 0.089 4.646 4.550 0.011 0.000 0.278 66 Y C 2.321 178.172 175.900 -0.083 0.000 1.111 66 Y CA 0.202 58.135 58.100 -0.278 0.000 1.270 66 Y CB 0.121 38.111 38.460 -0.784 0.000 1.063 66 Y HN -0.019 nan 8.280 nan 0.000 0.548 67 Q N 0.239 120.096 119.800 0.095 0.000 2.133 67 Q HA -0.238 4.108 4.340 0.010 0.000 0.208 67 Q C 2.338 178.434 176.000 0.159 0.000 0.991 67 Q CA 1.614 57.534 55.803 0.194 0.000 0.867 67 Q CB -0.787 28.030 28.738 0.132 0.000 0.911 67 Q HN 0.540 nan 8.270 nan 0.000 0.417 68 I N 0.932 121.549 120.570 0.079 0.000 2.315 68 I HA -0.240 3.936 4.170 0.010 0.000 0.251 68 I C 1.988 178.147 176.117 0.071 0.000 1.125 68 I CA 1.560 62.893 61.300 0.055 0.000 1.392 68 I CB -0.450 37.551 38.000 0.002 0.000 1.065 68 I HN 0.114 nan 8.210 nan 0.000 0.424 69 A N 0.097 122.975 122.820 0.096 0.000 1.930 69 A HA -0.100 4.225 4.320 0.010 0.000 0.217 69 A C 2.294 180.004 177.584 0.210 0.000 1.175 69 A CA 1.630 53.724 52.037 0.094 0.000 0.627 69 A CB -0.842 18.253 19.000 0.158 0.000 0.815 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 L N -1.084 120.323 121.223 0.307 0.000 2.027 70 L HA -0.166 4.180 4.340 0.010 0.000 0.206 70 L C 2.822 179.827 176.870 0.224 0.000 1.074 70 L CA 1.400 56.430 54.840 0.316 0.000 0.745 70 L CB -0.511 41.707 42.059 0.264 0.000 0.898 70 L HN 0.345 nan 8.230 nan 0.000 0.433 71 R N 0.087 120.685 120.500 0.163 0.000 2.127 71 R HA -0.146 4.199 4.340 0.010 0.000 0.238 71 R C 2.179 178.555 176.300 0.128 0.000 1.134 71 R CA 1.266 57.440 56.100 0.123 0.000 0.975 71 R CB -0.369 29.987 30.300 0.093 0.000 0.865 71 R HN 0.386 nan 8.270 nan 0.000 0.447 72 I N -0.375 120.259 120.570 0.106 0.000 2.439 72 I HA -0.210 3.966 4.170 0.010 0.000 0.251 72 I C 2.087 178.287 176.117 0.137 0.000 1.139 72 I CA 0.933 62.294 61.300 0.102 0.000 1.438 72 I CB -0.306 37.676 38.000 -0.030 0.000 1.085 72 I HN 0.228 nan 8.210 nan 0.000 0.427 73 H N 0.903 120.061 119.070 0.147 0.000 2.395 73 H HA -0.064 4.499 4.556 0.011 0.000 0.299 73 H C 2.074 177.490 175.328 0.146 0.000 1.070 73 H CA 0.988 57.117 56.048 0.134 0.000 1.356 73 H CB 0.095 29.907 29.762 0.082 0.000 1.401 73 H HN 0.305 nan 8.280 nan 0.000 0.524 74 E N 1.234 121.578 120.200 0.240 0.000 2.038 74 E HA -0.176 4.180 4.350 0.010 0.000 0.195 74 E C 2.207 178.884 176.600 0.128 0.000 1.000 74 E CA 0.713 57.203 56.400 0.151 0.000 0.803 74 E CB -0.184 29.582 29.700 0.110 0.000 0.750 74 E HN 0.416 nan 8.360 nan 0.000 0.448 75 K N 0.148 120.627 120.400 0.130 0.000 2.020 75 K HA -0.150 4.175 4.320 0.010 0.000 0.212 75 K C 1.891 178.456 176.600 -0.058 0.000 1.050 75 K CA 1.458 57.759 56.287 0.024 0.000 0.929 75 K CB -0.261 32.243 32.500 0.007 0.000 0.714 75 K HN 0.002 nan 8.250 nan 0.000 0.443 76 F N 1.287 121.275 119.950 0.063 0.000 2.802 76 F HA 0.043 4.574 4.527 0.007 0.000 0.300 76 F C 1.195 177.038 175.800 0.072 0.000 1.168 76 F CA 0.282 58.327 58.000 0.075 0.000 1.433 76 F CB -0.218 38.828 39.000 0.076 0.000 1.115 76 F HN -0.058 nan 8.300 nan 0.000 0.582 80 R N 0.045 120.528 120.500 -0.029 0.000 2.189 80 R HA -0.172 4.173 4.340 0.010 0.000 0.252 80 R C 0.562 176.817 176.300 -0.076 0.000 1.134 80 R CA 1.585 57.630 56.100 -0.092 0.000 0.954 80 R CB -0.455 29.715 30.300 -0.216 0.000 0.890 80 R HN 0.448 nan 8.270 nan 0.000 0.443 81 H N 1.530 120.655 119.070 0.092 0.000 2.790 81 H HA 0.040 4.605 4.556 0.014 0.000 0.358 81 H C 0.590 176.087 175.328 0.281 0.000 1.103 81 H CA 0.121 56.265 56.048 0.161 0.000 1.426 81 H CB 0.489 30.369 29.762 0.198 0.000 1.424 81 H HN 0.118 nan 8.280 nan 0.000 0.599 82 Q N 1.940 121.941 119.800 0.335 0.000 2.349 82 Q HA -0.047 4.299 4.340 0.010 0.000 0.287 82 Q C 0.576 176.627 176.000 0.085 0.000 1.044 82 Q CA 0.274 56.192 55.803 0.192 0.000 0.918 82 Q CB 0.596 29.396 28.738 0.103 0.000 1.242 82 Q HN 0.610 nan 8.270 nan 0.000 0.405 83 R N 3.453 123.926 120.500 -0.045 0.000 2.543 83 R HA 0.353 4.699 4.340 0.010 0.000 0.277 83 R C -2.168 173.847 176.300 -0.476 0.000 1.074 83 R CA -1.211 54.594 56.100 -0.491 0.000 1.076 83 R CB -0.011 30.190 30.300 -0.166 0.000 0.993 83 R HN 0.266 nan 8.270 nan 0.000 0.459 84 P HA 0.035 nan 4.420 nan 0.000 0.272 84 P C -0.455 176.672 177.300 -0.289 0.000 1.240 84 P CA -0.372 62.498 63.100 -0.384 0.000 0.791 84 P CB 0.752 32.229 31.700 -0.372 0.000 0.978 85 L N 1.079 122.170 121.223 -0.220 0.000 2.380 85 L HA 0.229 4.575 4.340 0.010 0.000 0.273 85 L C 0.559 177.274 176.870 -0.259 0.000 1.138 85 L CA -0.383 54.338 54.840 -0.198 0.000 0.832 85 L CB -0.045 41.905 42.059 -0.182 0.000 1.124 85 L HN 0.201 nan 8.230 nan 0.000 0.454 86 L N 4.263 125.358 121.223 -0.214 0.000 2.296 86 L HA 0.540 4.886 4.340 0.010 0.000 0.286 86 L C -0.615 176.126 176.870 -0.215 0.000 1.023 86 L CA -0.688 54.020 54.840 -0.222 0.000 0.812 86 L CB 1.741 43.707 42.059 -0.155 0.000 1.223 86 L HN 0.270 nan 8.230 nan 0.000 0.421 87 V N 2.305 122.032 119.914 -0.311 0.000 2.540 87 V HA 0.649 4.775 4.120 0.010 0.000 0.302 87 V C 0.238 176.260 176.094 -0.121 0.000 1.035 87 V CA -0.595 61.554 62.300 -0.252 0.000 0.873 87 V CB 1.773 33.312 31.823 -0.474 0.000 0.992 87 V HN 0.864 nan 8.190 nan 0.000 0.428 88 A N 5.661 128.451 122.820 -0.051 0.000 2.306 88 A HA 0.864 5.189 4.320 0.010 0.000 0.314 88 A C -0.671 176.911 177.584 -0.004 0.000 1.164 88 A CA -0.497 51.506 52.037 -0.057 0.000 0.822 88 A CB 0.560 19.520 19.000 -0.066 0.000 1.130 88 A HN 0.817 nan 8.150 nan 0.000 0.496 89 L N 2.904 124.113 121.223 -0.023 0.000 2.294 89 L HA 0.538 4.883 4.340 0.010 0.000 0.283 89 L C 0.255 177.107 176.870 -0.029 0.000 1.015 89 L CA -0.236 54.605 54.840 0.001 0.000 0.831 89 L CB 1.249 43.312 42.059 0.008 0.000 1.217 89 L HN 0.872 nan 8.230 nan 0.000 0.420 90 S N 0.503 116.199 115.700 -0.007 0.000 2.685 90 S HA 0.582 5.058 4.470 0.010 0.000 0.282 90 S C 0.531 175.135 174.600 0.006 0.000 1.159 90 S CA -0.165 58.032 58.200 -0.004 0.000 0.833 90 S CB 1.725 64.935 63.200 0.017 0.000 1.151 90 S HN 0.568 nan 8.310 nan 0.000 0.485 91 G N 0.605 109.410 108.800 0.008 0.000 2.985 91 G HA2 0.225 4.191 3.960 0.010 0.000 0.209 91 G HA3 0.225 4.191 3.960 0.010 0.000 0.209 91 G C 0.297 175.206 174.900 0.015 0.000 1.165 91 G CA 0.026 45.131 45.100 0.008 0.000 0.776 91 G HN 0.999 nan 8.290 nan 0.000 0.541 92 N N -1.496 117.218 118.700 0.023 0.000 2.825 92 N HA 0.248 4.994 4.740 0.010 0.000 0.253 92 N C -0.225 175.306 175.510 0.035 0.000 1.426 92 N CA 0.056 53.122 53.050 0.026 0.000 0.851 92 N CB 1.090 39.593 38.487 0.026 0.000 1.470 92 N HN -0.049 nan 8.380 nan 0.000 0.517 93 T N -4.117 110.457 114.554 0.032 0.000 3.262 93 T HA 0.162 4.518 4.350 0.010 0.000 0.300 93 T C -0.239 174.480 174.700 0.032 0.000 0.959 93 T CA -0.202 61.921 62.100 0.037 0.000 0.936 93 T CB -0.622 68.265 68.868 0.033 0.000 1.169 93 T HN 0.605 nan 8.240 nan 0.000 0.532 94 D N 1.657 122.073 120.400 0.027 0.000 2.325 94 D HA 0.074 4.720 4.640 0.010 0.000 0.237 94 D C 1.444 177.756 176.300 0.020 0.000 1.328 94 D CA -0.523 53.489 54.000 0.020 0.000 0.918 94 D CB 0.837 41.647 40.800 0.016 0.000 1.156 94 D HN 0.112 nan 8.370 nan 0.000 0.485 95 K N -0.257 120.151 120.400 0.014 0.000 2.089 95 K HA -0.300 4.026 4.320 0.010 0.000 0.210 95 K C 1.991 178.595 176.600 0.007 0.000 1.048 95 K CA 1.731 58.025 56.287 0.011 0.000 0.926 95 K CB -0.392 32.111 32.500 0.006 0.000 0.714 95 K HN 0.421 nan 8.250 nan 0.000 0.448 96 S N -0.159 115.544 115.700 0.006 0.000 2.404 96 S HA -0.242 4.234 4.470 0.010 0.000 0.230 96 S C 1.859 176.453 174.600 -0.010 0.000 1.046 96 S CA 2.607 60.805 58.200 -0.004 0.000 1.135 96 S CB -0.888 62.315 63.200 0.005 0.000 1.056 96 S HN 0.555 nan 8.310 nan 0.000 0.426 97 T N 2.000 116.569 114.554 0.025 0.000 2.622 97 T HA -0.107 4.249 4.350 0.010 0.000 0.266 97 T C 2.342 177.072 174.700 0.051 0.000 1.047 97 T CA 2.686 64.825 62.100 0.065 0.000 1.159 97 T CB -1.115 67.811 68.868 0.097 0.000 0.863 97 T HN 0.730 nan 8.240 nan 0.000 0.422 98 K N 1.993 122.419 120.400 0.044 0.000 2.059 98 K HA -0.222 4.104 4.320 0.010 0.000 0.212 98 K C 2.087 178.704 176.600 0.029 0.000 1.050 98 K CA 1.939 58.252 56.287 0.043 0.000 0.927 98 K CB -1.115 31.404 32.500 0.031 0.000 0.714 98 K HN 0.450 nan 8.250 nan 0.000 0.447 99 E N 0.460 120.664 120.200 0.007 0.000 2.049 99 E HA -0.201 4.155 4.350 0.010 0.000 0.198 99 E C 2.222 178.824 176.600 0.002 0.000 1.007 99 E CA 1.771 58.171 56.400 0.000 0.000 0.809 99 E CB -0.182 29.512 29.700 -0.010 0.000 0.749 99 E HN 0.698 nan 8.360 nan 0.000 0.450 100 K N 0.133 120.485 120.400 -0.080 0.000 2.032 100 K HA -0.134 4.191 4.320 0.010 0.000 0.209 100 K C 2.459 179.049 176.600 -0.017 0.000 1.048 100 K CA 1.607 57.759 56.287 -0.225 0.000 0.927 100 K CB -0.344 31.604 32.500 -0.919 0.000 0.712 100 K HN 0.149 nan 8.250 nan 0.000 0.441 101 C N 1.037 120.383 119.300 0.077 0.000 2.413 101 C HA -0.124 4.342 4.460 0.010 0.000 0.276 101 C C 2.695 177.802 174.990 0.195 0.000 1.248 101 C CA 0.777 59.941 59.018 0.243 0.000 1.742 101 C CB -0.704 27.157 27.740 0.202 0.000 2.017 101 C HN 0.462 nan 8.230 nan 0.000 0.481 102 M N 0.545 120.213 119.600 0.113 0.000 2.059 102 M HA -0.142 4.344 4.480 0.010 0.000 0.259 102 M C 2.379 178.701 176.300 0.036 0.000 1.072 102 M CA 1.830 57.169 55.300 0.064 0.000 1.117 102 M CB -0.709 31.908 32.600 0.028 0.000 1.320 102 M HN 0.293 nan 8.290 nan 0.000 0.408 103 S N -0.151 115.560 115.700 0.018 0.000 2.442 103 S HA -0.065 4.411 4.470 0.010 0.000 0.236 103 S C 1.221 175.651 174.600 -0.284 0.000 1.007 103 S CA 1.085 59.199 58.200 -0.144 0.000 0.965 103 S CB -0.301 62.783 63.200 -0.193 0.000 0.773 103 S HN 0.312 nan 8.310 nan 0.000 0.504 104 F N 0.520 120.475 119.950 0.009 0.000 2.664 104 F HA 0.368 4.901 4.527 0.009 0.000 0.303 104 F C 1.713 177.607 175.800 0.156 0.000 1.092 104 F CA 0.013 58.064 58.000 0.085 0.000 1.305 104 F CB 0.076 39.166 39.000 0.149 0.000 1.054 104 F HN 0.249 nan 8.300 nan 0.000 0.565 105 G N 0.377 109.306 108.800 0.214 0.000 2.159 105 G HA2 -0.243 3.722 3.960 0.010 0.000 0.256 105 G HA3 -0.243 3.722 3.960 0.010 0.000 0.256 105 G C 0.164 175.265 174.900 0.335 0.000 0.977 105 G CA -0.402 44.866 45.100 0.279 0.000 0.652 105 G HN 0.102 nan 8.290 nan 0.000 0.531 106 L N 1.298 122.670 121.223 0.250 0.000 2.410 106 L HA 0.239 4.585 4.340 0.010 0.000 0.273 106 L C 1.037 177.963 176.870 0.093 0.000 1.152 106 L CA 0.575 55.503 54.840 0.147 0.000 0.855 106 L CB 0.701 42.855 42.059 0.157 0.000 1.129 106 L HN 0.146 nan 8.230 nan 0.000 0.463 107 D N 1.915 122.334 120.400 0.032 0.000 2.305 107 D HA 0.109 4.754 4.640 0.010 0.000 0.206 107 D C 0.945 177.244 176.300 -0.002 0.000 0.974 107 D CA 0.542 54.549 54.000 0.011 0.000 0.871 107 D CB 1.271 42.057 40.800 -0.022 0.000 0.947 107 D HN 0.688 nan 8.370 nan 0.000 0.516 108 G N -0.131 108.659 108.800 -0.017 0.000 2.684 108 G HA2 0.478 4.444 3.960 0.010 0.000 0.290 108 G HA3 0.478 4.444 3.960 0.010 0.000 0.290 108 G C -1.910 172.993 174.900 0.005 0.000 1.425 108 G CA -0.459 44.635 45.100 -0.010 0.000 0.822 108 G HN 0.010 nan 8.290 nan 0.000 0.482 109 V N 0.232 120.161 119.914 0.026 0.000 2.777 109 V HA 0.712 4.838 4.120 0.010 0.000 0.306 109 V C -1.285 174.838 176.094 0.049 0.000 1.112 109 V CA -0.756 61.568 62.300 0.040 0.000 0.917 109 V CB 1.617 33.475 31.823 0.058 0.000 1.018 109 V HN 0.705 nan 8.190 nan 0.000 0.426 110 L N 6.334 127.593 121.223 0.059 0.000 2.317 110 L HA 0.746 5.091 4.340 0.010 0.000 0.281 110 L C 0.237 177.132 176.870 0.041 0.000 1.024 110 L CA -0.487 54.390 54.840 0.062 0.000 0.810 110 L CB 1.608 43.724 42.059 0.094 0.000 1.240 110 L HN 0.770 nan 8.230 nan 0.000 0.427 111 L N 2.971 124.214 121.223 0.033 0.000 2.326 111 L HA 0.537 4.883 4.340 0.010 0.000 0.278 111 L C 0.041 176.919 176.870 0.014 0.000 1.092 111 L CA -0.626 54.228 54.840 0.022 0.000 0.810 111 L CB 0.315 42.387 42.059 0.021 0.000 1.153 111 L HN 0.633 nan 8.230 nan 0.000 0.439 112 K N 3.823 124.227 120.400 0.006 0.000 2.118 112 K HA 0.669 4.995 4.320 0.010 0.000 0.254 112 K C -2.195 174.403 176.600 -0.003 0.000 0.961 112 K CA -1.384 54.902 56.287 -0.003 0.000 0.876 112 K CB 1.373 33.868 32.500 -0.009 0.000 1.077 112 K HN 0.851 nan 8.250 nan 0.000 0.440 113 P HA 0.033 nan 4.420 nan 0.000 0.272 113 P C -0.350 176.942 177.300 -0.013 0.000 1.230 113 P CA -0.446 62.645 63.100 -0.014 0.000 0.788 113 P CB 0.640 32.330 31.700 -0.016 0.000 0.949 114 V N -0.779 119.122 119.914 -0.023 0.000 2.863 114 V HA 0.744 4.870 4.120 0.010 0.000 0.307 114 V C 0.155 176.234 176.094 -0.024 0.000 1.061 114 V CA -0.556 61.730 62.300 -0.023 0.000 1.024 114 V CB 0.934 32.730 31.823 -0.045 0.000 1.049 114 V HN 0.865 nan 8.190 nan 0.000 0.471 115 S N 1.767 117.460 115.700 -0.011 0.000 2.588 115 S HA 0.578 5.054 4.470 0.010 0.000 0.275 115 S C 0.433 175.044 174.600 0.017 0.000 1.130 115 S CA -0.869 57.329 58.200 -0.002 0.000 0.855 115 S CB 1.579 64.783 63.200 0.007 0.000 1.116 115 S HN 0.698 nan 8.310 nan 0.000 0.472 116 L N 0.799 122.041 121.223 0.031 0.000 2.051 116 L HA -0.213 4.133 4.340 0.010 0.000 0.214 116 L C 1.997 178.929 176.870 0.102 0.000 1.076 116 L CA 1.803 56.689 54.840 0.077 0.000 0.758 116 L CB -0.758 41.364 42.059 0.105 0.000 0.890 116 L HN 0.722 nan 8.230 nan 0.000 0.433 117 D N 0.418 120.870 120.400 0.086 0.000 2.108 117 D HA -0.198 4.448 4.640 0.010 0.000 0.190 117 D C 1.761 178.124 176.300 0.106 0.000 0.995 117 D CA 2.023 56.084 54.000 0.102 0.000 0.834 117 D CB -0.577 40.264 40.800 0.069 0.000 0.967 117 D HN 0.539 nan 8.370 nan 0.000 0.446 118 N N 0.582 119.325 118.700 0.072 0.000 2.381 118 N HA -0.090 4.656 4.740 0.010 0.000 0.182 118 N C 1.887 177.448 175.510 0.085 0.000 1.025 118 N CA 0.593 53.685 53.050 0.071 0.000 0.888 118 N CB -0.612 37.904 38.487 0.049 0.000 0.965 118 N HN 0.286 nan 8.380 nan 0.000 0.438 119 I N 0.205 120.820 120.570 0.076 0.000 2.233 119 I HA -0.139 4.037 4.170 0.010 0.000 0.243 119 I C 2.564 178.738 176.117 0.096 0.000 1.093 119 I CA 0.782 62.120 61.300 0.063 0.000 1.380 119 I CB -0.164 37.830 38.000 -0.010 0.000 1.067 119 I HN 0.101 nan 8.210 nan 0.000 0.413 120 R N 0.616 121.234 120.500 0.198 0.000 2.082 120 R HA -0.252 4.094 4.340 0.010 0.000 0.234 120 R C 2.039 178.552 176.300 0.356 0.000 1.136 120 R CA 2.334 58.656 56.100 0.370 0.000 0.935 120 R CB -0.734 29.785 30.300 0.365 0.000 0.842 120 R HN 0.339 nan 8.270 nan 0.000 0.430 121 D N 0.260 120.845 120.400 0.307 0.000 2.126 121 D HA -0.169 4.477 4.640 0.010 0.000 0.190 121 D C 1.799 178.196 176.300 0.162 0.000 1.001 121 D CA 1.645 55.785 54.000 0.233 0.000 0.841 121 D CB 0.036 40.910 40.800 0.124 0.000 0.949 121 D HN -0.010 nan 8.370 nan 0.000 0.446 122 V N 0.306 120.287 119.914 0.113 0.000 2.270 122 V HA -0.206 3.920 4.120 0.010 0.000 0.245 122 V C 2.742 178.851 176.094 0.026 0.000 1.043 122 V CA 1.503 63.841 62.300 0.064 0.000 1.014 122 V CB -0.626 31.234 31.823 0.061 0.000 0.645 122 V HN 0.329 nan 8.190 nan 0.000 0.447 123 L N -0.074 121.122 121.223 -0.044 0.000 2.079 123 L HA -0.197 4.149 4.340 0.010 0.000 0.210 123 L C 2.631 179.517 176.870 0.027 0.000 1.081 123 L CA 1.674 56.383 54.840 -0.218 0.000 0.752 123 L CB -0.614 40.894 42.059 -0.918 0.000 0.896 123 L HN 0.340 nan 8.230 nan 0.000 0.433 124 S N -0.343 115.504 115.700 0.245 0.000 2.348 124 S HA -0.181 4.295 4.470 0.010 0.000 0.221 124 S C 1.521 176.229 174.600 0.181 0.000 1.033 124 S CA 1.431 59.827 58.200 0.326 0.000 1.010 124 S CB -0.276 63.151 63.200 0.377 0.000 0.891 124 S HN 0.441 nan 8.310 nan 0.000 0.442 125 D N 1.704 122.184 120.400 0.133 0.000 2.092 125 D HA -0.067 4.579 4.640 0.010 0.000 0.193 125 D C 1.993 178.327 176.300 0.056 0.000 0.994 125 D CA 0.897 54.947 54.000 0.083 0.000 0.828 125 D CB -0.598 40.239 40.800 0.063 0.000 0.963 125 D HN 0.274 nan 8.370 nan 0.000 0.450 126 L N 0.114 121.356 121.223 0.032 0.000 2.012 126 L HA -0.169 4.176 4.340 0.010 0.000 0.210 126 L C 2.551 179.431 176.870 0.016 0.000 1.073 126 L CA 0.948 55.789 54.840 0.001 0.000 0.748 126 L CB -0.464 41.565 42.059 -0.050 0.000 0.891 126 L HN 0.058 nan 8.230 nan 0.000 0.431 127 L N -1.083 120.166 121.223 0.044 0.000 2.240 127 L HA -0.015 4.331 4.340 0.010 0.000 0.211 127 L C 0.916 177.834 176.870 0.080 0.000 1.106 127 L CA 0.280 55.162 54.840 0.070 0.000 0.793 127 L CB -0.245 41.891 42.059 0.129 0.000 0.927 127 L HN 0.234 nan 8.230 nan 0.000 0.446 128 E N 0.602 120.856 120.200 0.090 0.000 2.366 128 E HA 0.180 4.536 4.350 0.010 0.000 0.266 128 E C -2.103 174.529 176.600 0.052 0.000 1.051 128 E CA -2.030 54.415 56.400 0.075 0.000 0.884 128 E CB 0.343 30.095 29.700 0.087 0.000 1.006 128 E HN -0.037 nan 8.360 nan 0.000 0.417 129 P HA 0.003 nan 4.420 nan 0.000 0.263 129 P C -0.880 176.438 177.300 0.030 0.000 1.195 129 P CA 0.464 63.583 63.100 0.032 0.000 0.762 129 P CB 0.453 32.170 31.700 0.028 0.000 0.799 130 R N 2.290 122.806 120.500 0.026 0.000 2.686 130 R HA 0.668 5.013 4.340 0.010 0.000 0.283 130 R C -1.903 174.407 176.300 0.018 0.000 0.978 130 R CA -0.809 55.304 56.100 0.022 0.000 0.897 130 R CB 1.553 31.866 30.300 0.023 0.000 1.192 130 R HN 0.225 nan 8.270 nan 0.000 0.457 131 V N 5.702 125.625 119.914 0.016 0.000 2.623 131 V HA 0.331 4.457 4.120 0.010 0.000 0.304 131 V C -0.383 175.718 176.094 0.011 0.000 1.054 131 V CA -0.783 61.525 62.300 0.013 0.000 0.882 131 V CB 1.975 33.805 31.823 0.012 0.000 1.002 131 V HN 0.674 nan 8.190 nan 0.000 0.424 132 L N 5.753 126.982 121.223 0.010 0.000 2.312 132 L HA 0.507 4.853 4.340 0.010 0.000 0.287 132 L C 0.563 177.438 176.870 0.007 0.000 1.091 132 L CA 0.012 54.857 54.840 0.008 0.000 0.846 132 L CB -0.192 41.871 42.059 0.007 0.000 1.219 132 L HN 0.899 nan 8.230 nan 0.000 0.439 133 Y N 1.890 122.194 120.300 0.007 0.000 2.282 133 Y HA 0.737 5.293 4.550 0.010 0.000 0.335 133 Y C 0.672 176.575 175.900 0.005 0.000 1.335 133 Y CA -0.751 57.352 58.100 0.006 0.000 1.529 133 Y CB 0.669 nan 38.460 nan 0.000 1.429 133 Y HN 0.660 nan 8.280 nan 0.000 0.563 134 E N 0.000 120.203 120.200 0.004 0.000 2.725 134 E HA 0.000 4.356 4.350 0.010 0.000 0.291 134 E CA 0.000 56.402 56.400 0.003 0.000 0.976 134 E CB 0.000 29.702 29.700 0.003 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440