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 3egl_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXPVRVIVDS SACLPTHVAE DLDITVINLH VXNNXXERST SGLSSLELAA DATA SEQUENCE SYARQLERGG DDGVLALHIS XELSSTWSAA VTAAAVFDDD SVRVVDTSSL DATA SEQUENCE GXAVGAAAXA AARXAXDGAS LQECYDIAVD TLXRSETWIY LHRIDEIWXS DATA SEQUENCE GRISTATAXV STALATRPIX RFNGGRXEIA AXTRTQSXAF AXLVELAQIR DATA SEQUENCE ADGEPVFIAI GQNEAREAAX QLEELLRNAL PEGSSFXSVD IDPTLAVHSG DATA SEQUENCE PGAVSVSAVF ANQAP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.575 177.584 -0.016 0.000 1.274 0 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 0 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 V N 2.671 122.564 119.914 -0.035 0.000 2.752 3 V HA 0.012 4.107 4.120 -0.043 0.000 0.306 3 V C 0.940 177.005 176.094 -0.047 0.000 1.099 3 V CA 0.277 62.551 62.300 -0.044 0.000 1.240 3 V CB -0.201 31.599 31.823 -0.038 0.000 0.887 3 V HN 0.398 nan 8.190 nan 0.000 0.499 4 R N 3.796 124.261 120.500 -0.059 0.000 2.312 4 R HA 0.524 4.838 4.340 -0.043 0.000 0.311 4 R C -0.917 175.344 176.300 -0.065 0.000 1.004 4 R CA -0.571 55.495 56.100 -0.056 0.000 0.902 4 R CB 1.415 31.681 30.300 -0.057 0.000 1.073 4 R HN 0.464 nan 8.270 nan 0.000 0.457 5 V N 5.210 125.091 119.914 -0.055 0.000 2.398 5 V HA 0.372 4.466 4.120 -0.043 0.000 0.286 5 V C 0.026 176.088 176.094 -0.054 0.000 1.026 5 V CA -0.716 61.546 62.300 -0.064 0.000 0.868 5 V CB 1.651 33.437 31.823 -0.062 0.000 0.982 5 V HN 0.485 nan 8.190 nan 0.000 0.443 6 I N 6.168 126.699 120.570 -0.066 0.000 2.465 6 I HA 0.642 4.786 4.170 -0.043 0.000 0.291 6 I C 0.012 176.069 176.117 -0.100 0.000 1.014 6 I CA -0.650 60.632 61.300 -0.030 0.000 1.093 6 I CB 1.673 39.712 38.000 0.067 0.000 1.267 6 I HN 0.490 nan 8.210 nan 0.000 0.431 7 V N 2.249 122.128 119.914 -0.058 0.000 3.126 7 V HA 0.830 4.924 4.120 -0.043 0.000 0.314 7 V C -0.688 175.432 176.094 0.042 0.000 1.138 7 V CA -0.838 61.414 62.300 -0.080 0.000 1.034 7 V CB 2.193 33.984 31.823 -0.053 0.000 1.075 7 V HN 0.797 nan 8.190 nan 0.000 0.442 8 D N 0.305 120.772 120.400 0.113 0.000 2.478 8 D HA 0.424 5.039 4.640 -0.043 0.000 0.263 8 D C 1.169 177.509 176.300 0.066 0.000 1.153 8 D CA 0.054 54.138 54.000 0.139 0.000 1.038 8 D CB 1.257 42.185 40.800 0.212 0.000 1.120 8 D HN 0.723 nan 8.370 nan 0.000 0.564 9 S N -0.858 114.867 115.700 0.041 0.000 2.469 9 S HA -0.200 4.244 4.470 -0.043 0.000 0.238 9 S C 1.739 176.363 174.600 0.040 0.000 0.998 9 S CA 0.754 58.971 58.200 0.028 0.000 0.957 9 S CB -0.910 62.296 63.200 0.010 0.000 0.764 9 S HN 0.568 nan 8.310 nan 0.000 0.514 10 S N 1.659 117.391 115.700 0.054 0.000 2.522 10 S HA 0.303 4.747 4.470 -0.043 0.000 0.227 10 S C 1.854 176.486 174.600 0.053 0.000 0.986 10 S CA 0.320 58.556 58.200 0.061 0.000 0.929 10 S CB -0.493 62.749 63.200 0.070 0.000 0.769 10 S HN 0.664 nan 8.310 nan 0.000 0.529 11 A N 0.411 123.254 122.820 0.040 0.000 2.125 11 A HA 0.115 4.410 4.320 -0.043 0.000 0.219 11 A C 1.634 179.238 177.584 0.034 0.000 1.156 11 A CA 0.761 52.815 52.037 0.027 0.000 0.671 11 A CB -1.552 17.451 19.000 0.004 0.000 0.794 11 A HN 1.106 nan 8.150 nan 0.000 0.459 12 C N -2.069 117.253 119.300 0.036 0.000 4.331 12 C HA -0.147 4.288 4.460 -0.043 0.000 0.293 12 C C 0.681 175.687 174.990 0.026 0.000 1.436 12 C CA -0.065 58.976 59.018 0.038 0.000 1.993 12 C CB -3.055 24.717 27.740 0.054 0.000 1.266 12 C HN 0.590 nan 8.230 nan 0.000 0.795 13 L N 1.287 122.514 121.223 0.007 0.000 2.499 13 L HA 0.200 4.514 4.340 -0.043 0.000 0.273 13 L C -1.381 175.469 176.870 -0.033 0.000 1.195 13 L CA -0.778 54.049 54.840 -0.021 0.000 0.882 13 L CB 0.325 42.360 42.059 -0.040 0.000 1.133 13 L HN 0.059 nan 8.230 nan 0.000 0.483 14 P HA 0.036 nan 4.420 nan 0.000 0.268 14 P C 0.629 177.850 177.300 -0.133 0.000 1.205 14 P CA -0.123 62.932 63.100 -0.075 0.000 0.771 14 P CB 0.653 32.270 31.700 -0.139 0.000 0.858 15 T N 0.825 115.366 114.554 -0.021 0.000 2.759 15 T HA -0.211 4.114 4.350 -0.043 0.000 0.269 15 T C 1.493 176.179 174.700 -0.023 0.000 1.042 15 T CA 2.165 64.262 62.100 -0.005 0.000 1.140 15 T CB -1.009 67.887 68.868 0.046 0.000 0.864 15 T HN 0.687 nan 8.240 nan 0.000 0.455 16 H N 0.690 119.769 119.070 0.015 0.000 2.389 16 H HA 0.078 4.609 4.556 -0.042 0.000 0.299 16 H C 2.020 177.353 175.328 0.009 0.000 1.081 16 H CA 0.961 57.016 56.048 0.012 0.000 1.345 16 H CB -0.953 28.817 29.762 0.014 0.000 1.393 16 H HN 0.163 nan 8.280 nan 0.000 0.520 17 V N 1.327 120.873 119.914 -0.614 0.000 2.343 17 V HA -0.273 3.821 4.120 -0.043 0.000 0.247 17 V C 2.879 178.884 176.094 -0.148 0.000 1.051 17 V CA 1.773 63.873 62.300 -0.332 0.000 1.036 17 V CB -1.182 30.429 31.823 -0.353 0.000 0.654 17 V HN 0.772 nan 8.190 nan 0.000 0.451 18 A N -0.319 122.427 122.820 -0.124 0.000 1.902 18 A HA -0.232 4.063 4.320 -0.043 0.000 0.217 18 A C 2.185 179.747 177.584 -0.038 0.000 1.181 18 A CA 1.867 53.864 52.037 -0.066 0.000 0.623 18 A CB -0.444 18.527 19.000 -0.047 0.000 0.818 18 A HN 0.627 nan 8.150 nan 0.000 0.443 19 E N -0.139 120.047 120.200 -0.022 0.000 2.072 19 E HA -0.171 4.153 4.350 -0.043 0.000 0.191 19 E C 1.464 178.064 176.600 0.000 0.000 0.985 19 E CA 1.097 57.497 56.400 -0.000 0.000 0.801 19 E CB -0.207 29.505 29.700 0.021 0.000 0.750 19 E HN 0.504 nan 8.360 nan 0.000 0.452 20 D N 0.569 120.971 120.400 0.003 0.000 2.149 20 D HA -0.127 4.488 4.640 -0.043 0.000 0.198 20 D C 1.668 177.962 176.300 -0.010 0.000 0.990 20 D CA 0.982 54.987 54.000 0.008 0.000 0.839 20 D CB 0.054 40.870 40.800 0.027 0.000 0.948 20 D HN 0.179 nan 8.370 nan 0.000 0.460 21 L N 0.025 121.233 121.223 -0.026 0.000 2.607 21 L HA 0.051 4.365 4.340 -0.043 0.000 0.228 21 L C 0.081 176.933 176.870 -0.030 0.000 1.123 21 L CA -0.152 54.668 54.840 -0.033 0.000 0.890 21 L CB 0.125 42.154 42.059 -0.050 0.000 1.103 21 L HN -0.105 nan 8.230 nan 0.000 0.468 22 D N 1.478 121.865 120.400 -0.022 0.000 2.686 22 D HA -0.232 4.383 4.640 -0.043 0.000 0.235 22 D C -0.195 176.091 176.300 -0.023 0.000 1.160 22 D CA 0.616 54.605 54.000 -0.018 0.000 0.645 22 D CB -0.920 39.871 40.800 -0.015 0.000 1.039 22 D HN 0.245 nan 8.370 nan 0.000 0.423 23 I N 0.701 121.254 120.570 -0.028 0.000 2.342 23 I HA 0.168 4.312 4.170 -0.043 0.000 0.291 23 I C 0.958 177.065 176.117 -0.017 0.000 1.010 23 I CA -0.434 60.848 61.300 -0.030 0.000 1.308 23 I CB 1.478 39.452 38.000 -0.043 0.000 1.400 23 I HN -0.076 nan 8.210 nan 0.000 0.488 24 T N 5.952 120.502 114.554 -0.007 0.000 2.869 24 T HA 0.351 4.675 4.350 -0.043 0.000 0.295 24 T C -0.100 174.610 174.700 0.017 0.000 0.987 24 T CA -0.417 61.689 62.100 0.011 0.000 1.109 24 T CB 1.158 70.043 68.868 0.029 0.000 0.932 24 T HN 0.209 nan 8.240 nan 0.000 0.518 25 V N 4.967 124.892 119.914 0.019 0.000 2.409 25 V HA 0.438 4.532 4.120 -0.043 0.000 0.291 25 V C -0.099 176.014 176.094 0.031 0.000 1.020 25 V CA -0.837 61.477 62.300 0.023 0.000 0.848 25 V CB 1.118 32.947 31.823 0.010 0.000 0.990 25 V HN 0.769 nan 8.190 nan 0.000 0.430 26 I N 4.420 125.020 120.570 0.049 0.000 2.336 26 I HA 0.382 4.527 4.170 -0.043 0.000 0.292 26 I C 0.154 176.264 176.117 -0.012 0.000 0.991 26 I CA -0.482 60.834 61.300 0.026 0.000 1.227 26 I CB 1.098 39.128 38.000 0.050 0.000 1.366 26 I HN 0.485 nan 8.210 nan 0.000 0.466 27 N N 6.971 125.634 118.700 -0.061 0.000 2.475 27 N HA 0.263 4.978 4.740 -0.043 0.000 0.267 27 N C -0.185 175.170 175.510 -0.257 0.000 1.169 27 N CA -0.106 52.876 53.050 -0.112 0.000 0.947 27 N CB 0.776 39.204 38.487 -0.099 0.000 1.061 27 N HN 0.449 nan 8.380 nan 0.000 0.466 28 L N 2.091 123.208 121.223 -0.177 0.000 2.476 28 L HA 0.080 4.395 4.340 -0.043 0.000 0.264 28 L C 0.415 177.112 176.870 -0.288 0.000 1.224 28 L CA 0.026 54.737 54.840 -0.215 0.000 0.821 28 L CB 0.113 42.153 42.059 -0.032 0.000 1.101 28 L HN 0.483 nan 8.230 nan 0.000 0.488 29 H N -0.644 118.451 119.070 0.043 0.000 2.459 29 H HA 0.481 5.010 4.556 -0.045 0.000 0.332 29 H C -0.337 175.016 175.328 0.041 0.000 1.094 29 H CA -0.677 55.393 56.048 0.036 0.000 1.224 29 H CB 1.669 31.447 29.762 0.028 0.000 1.449 29 H HN 0.193 nan 8.280 nan 0.000 0.484 37 R N 1.058 121.556 120.500 -0.003 0.000 2.404 37 R HA 0.585 4.900 4.340 -0.043 0.000 0.291 37 R C -0.284 176.005 176.300 -0.018 0.000 1.025 37 R CA -0.127 55.965 56.100 -0.013 0.000 0.991 37 R CB 1.759 32.041 30.300 -0.031 0.000 1.053 37 R HN 0.288 nan 8.270 nan 0.000 0.479 38 S N 0.397 116.096 115.700 -0.002 0.000 2.588 38 S HA 0.596 5.040 4.470 -0.043 0.000 0.275 38 S C -1.098 173.539 174.600 0.062 0.000 1.130 38 S CA -0.592 57.630 58.200 0.037 0.000 0.855 38 S CB 1.818 65.046 63.200 0.046 0.000 1.116 38 S HN 0.669 nan 8.310 nan 0.000 0.472 39 T N -0.592 114.048 114.554 0.144 0.000 2.883 39 T HA 0.820 5.144 4.350 -0.043 0.000 0.296 39 T C -0.781 174.023 174.700 0.174 0.000 1.117 39 T CA -0.687 61.523 62.100 0.184 0.000 1.006 39 T CB 1.564 70.609 68.868 0.295 0.000 1.191 39 T HN 0.611 nan 8.240 nan 0.000 0.508 40 S N -0.347 115.461 115.700 0.179 0.000 2.546 40 S HA 0.755 5.199 4.470 -0.043 0.000 0.274 40 S C 0.367 175.078 174.600 0.185 0.000 1.121 40 S CA -0.203 58.091 58.200 0.157 0.000 0.887 40 S CB 1.170 64.439 63.200 0.114 0.000 1.094 40 S HN 1.327 nan 8.310 nan 0.000 0.474 41 G N 1.793 110.669 108.800 0.126 0.000 2.621 41 G HA2 0.494 4.428 3.960 -0.043 0.000 0.271 41 G HA3 0.494 4.428 3.960 -0.043 0.000 0.271 41 G C -0.596 174.380 174.900 0.125 0.000 1.236 41 G CA -0.756 44.401 45.100 0.096 0.000 0.958 41 G HN 0.772 nan 8.290 nan 0.000 0.512 42 L N 0.810 122.058 121.223 0.043 0.000 2.349 42 L HA 0.281 4.595 4.340 -0.043 0.000 0.275 42 L C 1.178 178.047 176.870 -0.002 0.000 1.115 42 L CA -0.526 54.333 54.840 0.032 0.000 0.820 42 L CB 1.228 43.242 42.059 -0.076 0.000 1.135 42 L HN 0.621 nan 8.230 nan 0.000 0.445 43 S N 0.443 116.153 115.700 0.017 0.000 2.592 43 S HA 0.090 4.534 4.470 -0.043 0.000 0.271 43 S C 1.208 175.763 174.600 -0.075 0.000 1.326 43 S CA -0.230 57.953 58.200 -0.028 0.000 1.024 43 S CB 1.530 64.717 63.200 -0.022 0.000 0.921 43 S HN 0.741 nan 8.310 nan 0.000 0.527 44 S N 2.144 117.794 115.700 -0.083 0.000 2.399 44 S HA -0.153 4.292 4.470 -0.043 0.000 0.231 44 S C 1.670 176.205 174.600 -0.108 0.000 1.022 44 S CA 0.959 59.094 58.200 -0.108 0.000 0.983 44 S CB -0.853 62.293 63.200 -0.089 0.000 0.803 44 S HN 0.675 nan 8.310 nan 0.000 0.480 45 L N 2.210 123.386 121.223 -0.078 0.000 2.017 45 L HA -0.054 4.260 4.340 -0.043 0.000 0.208 45 L C 2.444 179.274 176.870 -0.066 0.000 1.073 45 L CA 2.013 56.815 54.840 -0.064 0.000 0.745 45 L CB -0.833 41.198 42.059 -0.046 0.000 0.894 45 L HN 0.370 nan 8.230 nan 0.000 0.432 46 E N -0.866 119.296 120.200 -0.062 0.000 2.150 46 E HA -0.191 4.133 4.350 -0.043 0.000 0.193 46 E C 2.266 178.781 176.600 -0.141 0.000 0.985 46 E CA 1.180 57.545 56.400 -0.058 0.000 0.814 46 E CB -0.221 29.473 29.700 -0.009 0.000 0.752 46 E HN 0.491 nan 8.360 nan 0.000 0.466 47 L N 0.620 121.699 121.223 -0.241 0.000 2.109 47 L HA -0.078 4.236 4.340 -0.043 0.000 0.207 47 L C 2.590 179.104 176.870 -0.593 0.000 1.086 47 L CA 0.733 55.243 54.840 -0.549 0.000 0.760 47 L CB -0.413 41.275 42.059 -0.618 0.000 0.910 47 L HN 0.145 nan 8.230 nan 0.000 0.437 48 A N 0.325 123.010 122.820 -0.225 0.000 1.883 48 A HA -0.208 4.086 4.320 -0.043 0.000 0.217 48 A C 2.551 180.211 177.584 0.127 0.000 1.186 48 A CA 1.851 53.908 52.037 0.034 0.000 0.624 48 A CB -0.733 18.249 19.000 -0.029 0.000 0.822 48 A HN 0.392 nan 8.150 nan 0.000 0.444 49 A N -0.598 122.234 122.820 0.020 0.000 1.865 49 A HA -0.157 4.138 4.320 -0.043 0.000 0.217 49 A C 2.548 180.168 177.584 0.059 0.000 1.191 49 A CA 2.478 54.545 52.037 0.049 0.000 0.623 49 A CB -1.127 17.882 19.000 0.015 0.000 0.826 49 A HN 0.718 nan 8.150 nan 0.000 0.444 50 S N -1.625 114.070 115.700 -0.008 0.000 2.368 50 S HA -0.165 4.280 4.470 -0.043 0.000 0.225 50 S C 2.011 176.703 174.600 0.153 0.000 1.030 50 S CA 1.648 59.867 58.200 0.032 0.000 0.999 50 S CB -0.573 62.615 63.200 -0.020 0.000 0.844 50 S HN 0.545 nan 8.310 nan 0.000 0.459 51 Y N 1.824 122.151 120.300 0.046 0.000 2.181 51 Y HA 0.138 4.669 4.550 -0.031 0.000 0.288 51 Y C 2.954 178.732 175.900 -0.202 0.000 1.146 51 Y CA 0.099 58.149 58.100 -0.084 0.000 1.164 51 Y CB -1.588 36.825 38.460 -0.078 0.000 0.982 51 Y HN 0.379 nan 8.280 nan 0.000 0.515 52 A N 0.612 123.526 122.820 0.157 0.000 1.908 52 A HA -0.254 4.041 4.320 -0.043 0.000 0.218 52 A C 2.439 180.050 177.584 0.046 0.000 1.181 52 A CA 2.109 54.220 52.037 0.123 0.000 0.627 52 A CB -0.786 18.418 19.000 0.340 0.000 0.818 52 A HN 0.470 nan 8.150 nan 0.000 0.445 53 R N -1.049 119.489 120.500 0.064 0.000 2.081 53 R HA -0.160 4.154 4.340 -0.043 0.000 0.235 53 R C 2.020 178.328 176.300 0.014 0.000 1.131 53 R CA 1.781 57.905 56.100 0.040 0.000 0.960 53 R CB -0.339 29.988 30.300 0.044 0.000 0.856 53 R HN 0.398 nan 8.270 nan 0.000 0.436 54 Q N 0.687 120.494 119.800 0.012 0.000 2.167 54 Q HA -0.066 4.249 4.340 -0.043 0.000 0.202 54 Q C 2.256 178.220 176.000 -0.060 0.000 0.970 54 Q CA 1.166 56.961 55.803 -0.014 0.000 0.855 54 Q CB -0.166 28.573 28.738 0.001 0.000 0.911 54 Q HN 0.442 nan 8.270 nan 0.000 0.438 55 L N 0.481 121.639 121.223 -0.108 0.000 2.056 55 L HA -0.204 4.110 4.340 -0.043 0.000 0.207 55 L C 2.438 179.266 176.870 -0.069 0.000 1.078 55 L CA 1.240 55.998 54.840 -0.138 0.000 0.749 55 L CB -0.270 41.636 42.059 -0.256 0.000 0.901 55 L HN 0.177 nan 8.230 nan 0.000 0.433 56 E N 0.582 120.760 120.200 -0.036 0.000 2.077 56 E HA -0.255 4.069 4.350 -0.043 0.000 0.193 56 E C 2.254 178.846 176.600 -0.012 0.000 0.989 56 E CA 1.359 57.753 56.400 -0.010 0.000 0.800 56 E CB -0.083 29.623 29.700 0.010 0.000 0.746 56 E HN 0.161 nan 8.360 nan 0.000 0.452 57 R N -0.868 119.624 120.500 -0.014 0.000 2.096 57 R HA -0.037 4.277 4.340 -0.043 0.000 0.235 57 R C 1.577 177.866 176.300 -0.018 0.000 1.127 57 R CA 1.428 57.521 56.100 -0.011 0.000 0.968 57 R CB -0.403 29.892 30.300 -0.008 0.000 0.861 57 R HN 0.252 nan 8.270 nan 0.000 0.440 58 G N -1.282 107.500 108.800 -0.029 0.000 3.609 58 G HA2 0.232 4.167 3.960 -0.043 0.000 0.280 58 G HA3 0.232 4.167 3.960 -0.043 0.000 0.280 58 G C 0.505 175.386 174.900 -0.032 0.000 1.155 58 G CA 0.126 45.207 45.100 -0.032 0.000 0.876 58 G HN 0.474 nan 8.290 nan 0.000 0.535 59 G N 0.695 109.479 108.800 -0.025 0.000 2.321 59 G HA2 -0.286 3.648 3.960 -0.043 0.000 0.287 59 G HA3 -0.286 3.648 3.960 -0.043 0.000 0.287 59 G C 0.279 175.163 174.900 -0.027 0.000 1.018 59 G CA 0.544 45.632 45.100 -0.021 0.000 0.855 59 G HN 0.678 nan 8.290 nan 0.000 0.507 60 D N -1.315 119.060 120.400 -0.041 0.000 2.837 60 D HA -0.129 4.486 4.640 -0.043 0.000 0.230 60 D C 0.776 177.046 176.300 -0.051 0.000 1.152 60 D CA 1.341 55.309 54.000 -0.053 0.000 0.736 60 D CB -0.370 40.411 40.800 -0.031 0.000 1.084 60 D HN 0.506 nan 8.370 nan 0.000 0.429 61 D N -0.063 120.306 120.400 -0.051 0.000 2.339 61 D HA 0.318 4.933 4.640 -0.043 0.000 0.217 61 D C 1.221 177.487 176.300 -0.057 0.000 1.050 61 D CA 1.370 55.342 54.000 -0.046 0.000 0.856 61 D CB 0.460 41.238 40.800 -0.036 0.000 0.922 61 D HN 0.498 nan 8.370 nan 0.000 0.518 62 G N -0.324 108.429 108.800 -0.079 0.000 2.521 62 G HA2 0.088 4.023 3.960 -0.043 0.000 0.589 62 G HA3 0.088 4.023 3.960 -0.043 0.000 0.589 62 G C -1.356 173.476 174.900 -0.113 0.000 1.501 62 G CA -0.905 44.139 45.100 -0.094 0.000 0.887 62 G HN -0.003 nan 8.290 nan 0.000 0.654 63 V N 2.371 122.190 119.914 -0.157 0.000 2.540 63 V HA 0.732 4.826 4.120 -0.043 0.000 0.302 63 V C -0.234 175.755 176.094 -0.174 0.000 1.035 63 V CA -0.904 61.285 62.300 -0.184 0.000 0.873 63 V CB 1.696 33.347 31.823 -0.287 0.000 0.992 63 V HN 0.927 nan 8.190 nan 0.000 0.428 64 L N 4.931 126.076 121.223 -0.130 0.000 2.276 64 L HA 0.818 5.132 4.340 -0.043 0.000 0.286 64 L C 0.274 177.062 176.870 -0.137 0.000 1.024 64 L CA -0.121 54.663 54.840 -0.093 0.000 0.826 64 L CB 1.054 43.089 42.059 -0.039 0.000 1.211 64 L HN 0.750 nan 8.230 nan 0.000 0.422 65 A N 6.674 129.397 122.820 -0.161 0.000 2.260 65 A HA 0.695 4.990 4.320 -0.043 0.000 0.314 65 A C -0.923 176.522 177.584 -0.232 0.000 1.257 65 A CA -0.432 51.477 52.037 -0.212 0.000 0.871 65 A CB 0.180 19.102 19.000 -0.131 0.000 1.166 65 A HN 0.691 nan 8.150 nan 0.000 0.522 66 L N 5.151 126.155 121.223 -0.365 0.000 2.324 66 L HA 0.410 4.724 4.340 -0.043 0.000 0.274 66 L C -0.454 176.217 176.870 -0.333 0.000 1.012 66 L CA -0.489 54.205 54.840 -0.244 0.000 0.859 66 L CB 0.668 42.636 42.059 -0.152 0.000 1.224 66 L HN 0.703 nan 8.230 nan 0.000 0.429 67 H N 2.527 121.659 119.070 0.103 0.000 2.651 67 H HA 0.379 4.914 4.556 -0.035 0.000 0.353 67 H C -0.124 175.242 175.328 0.062 0.000 1.178 67 H CA -0.966 55.147 56.048 0.107 0.000 1.224 67 H CB 3.075 32.942 29.762 0.175 0.000 1.702 67 H HN 0.480 nan 8.280 nan 0.000 0.550 68 I N 1.444 122.131 120.570 0.196 0.000 2.845 68 I HA -0.145 4.000 4.170 -0.043 0.000 0.296 68 I C 1.130 177.261 176.117 0.023 0.000 1.216 68 I CA 0.589 61.927 61.300 0.064 0.000 1.438 68 I CB 0.399 38.435 38.000 0.060 0.000 1.342 68 I HN 0.606 nan 8.210 nan 0.000 0.577 72 L N 0.151 121.331 121.223 -0.072 0.000 2.858 72 L HA 0.402 4.716 4.340 -0.043 0.000 0.251 72 L C 0.509 177.362 176.870 -0.029 0.000 1.149 72 L CA 0.066 54.877 54.840 -0.049 0.000 0.955 72 L CB 0.958 42.982 42.059 -0.059 0.000 1.289 72 L HN -0.055 nan 8.230 nan 0.000 0.542 73 S N -1.228 114.471 115.700 -0.002 0.000 2.565 73 S HA 0.148 4.593 4.470 -0.043 0.000 0.274 73 S C 0.539 175.177 174.600 0.063 0.000 1.144 73 S CA -0.018 58.198 58.200 0.026 0.000 0.849 73 S CB 1.352 64.574 63.200 0.037 0.000 1.103 73 S HN 0.121 nan 8.310 nan 0.000 0.455 74 S N 1.914 117.649 115.700 0.059 0.000 2.607 74 S HA 0.032 4.477 4.470 -0.043 0.000 0.224 74 S C 1.487 176.129 174.600 0.069 0.000 0.969 74 S CA 1.147 59.390 58.200 0.071 0.000 0.927 74 S CB -0.588 62.638 63.200 0.043 0.000 0.772 74 S HN 0.703 nan 8.310 nan 0.000 0.533 75 T N 1.264 115.855 114.554 0.062 0.000 2.652 75 T HA -0.163 4.162 4.350 -0.043 0.000 0.267 75 T C 1.104 175.803 174.700 -0.003 0.000 1.039 75 T CA 1.740 63.837 62.100 -0.005 0.000 1.153 75 T CB -0.545 68.314 68.868 -0.014 0.000 0.863 75 T HN 0.793 nan 8.240 nan 0.000 0.428 76 W N 2.285 123.555 121.300 -0.051 0.000 2.338 76 W HA -0.213 4.430 4.660 -0.028 0.000 0.304 76 W C 2.773 179.299 176.519 0.012 0.000 1.212 76 W CA 1.818 59.165 57.345 0.004 0.000 1.264 76 W CB -0.523 28.956 29.460 0.032 0.000 1.142 76 W HN 0.328 nan 8.180 nan 0.000 0.512 77 S N 0.459 116.190 115.700 0.051 0.000 2.368 77 S HA -0.130 4.315 4.470 -0.043 0.000 0.224 77 S C 2.064 176.527 174.600 -0.229 0.000 1.029 77 S CA 1.498 59.580 58.200 -0.198 0.000 0.988 77 S CB -1.207 62.034 63.200 0.069 0.000 0.838 77 S HN 0.333 nan 8.310 nan 0.000 0.462 78 A N 2.137 124.881 122.820 -0.125 0.000 1.940 78 A HA 0.225 4.520 4.320 -0.043 0.000 0.219 78 A C 2.543 180.031 177.584 -0.161 0.000 1.176 78 A CA 1.934 53.894 52.037 -0.128 0.000 0.631 78 A CB -1.504 17.438 19.000 -0.098 0.000 0.814 78 A HN 0.958 nan 8.150 nan 0.000 0.446 79 A N -0.688 122.015 122.820 -0.195 0.000 1.930 79 A HA 0.059 4.353 4.320 -0.043 0.000 0.217 79 A C 2.205 179.754 177.584 -0.059 0.000 1.175 79 A CA 1.594 53.590 52.037 -0.069 0.000 0.627 79 A CB -0.814 18.182 19.000 -0.007 0.000 0.815 79 A HN 0.366 nan 8.150 nan 0.000 0.443 80 V N -0.199 119.510 119.914 -0.341 0.000 2.295 80 V HA -0.244 3.851 4.120 -0.043 0.000 0.246 80 V C 2.758 178.756 176.094 -0.160 0.000 1.049 80 V CA 2.540 64.631 62.300 -0.349 0.000 1.024 80 V CB -1.261 30.160 31.823 -0.669 0.000 0.648 80 V HN 0.603 nan 8.190 nan 0.000 0.447 81 T N 0.338 114.800 114.554 -0.154 0.000 2.746 81 T HA -0.156 4.169 4.350 -0.043 0.000 0.267 81 T C 2.049 176.721 174.700 -0.048 0.000 1.039 81 T CA 1.640 63.683 62.100 -0.095 0.000 1.142 81 T CB -0.435 68.375 68.868 -0.097 0.000 0.866 81 T HN 0.573 nan 8.240 nan 0.000 0.444 82 A N 1.402 124.217 122.820 -0.008 0.000 1.902 82 A HA 0.201 4.495 4.320 -0.043 0.000 0.217 82 A C 2.611 180.345 177.584 0.251 0.000 1.181 82 A CA 1.708 53.782 52.037 0.062 0.000 0.623 82 A CB -1.018 17.979 19.000 -0.005 0.000 0.818 82 A HN 0.503 nan 8.150 nan 0.000 0.443 83 A N -0.350 122.663 122.820 0.321 0.000 2.015 83 A HA 0.247 4.542 4.320 -0.043 0.000 0.219 83 A C 2.280 180.001 177.584 0.228 0.000 1.163 83 A CA 1.637 53.895 52.037 0.368 0.000 0.646 83 A CB -0.698 18.403 19.000 0.168 0.000 0.806 83 A HN 1.027 nan 8.150 nan 0.000 0.448 84 A N -0.812 122.049 122.820 0.068 0.000 2.168 84 A HA 0.187 4.481 4.320 -0.043 0.000 0.215 84 A C 1.886 179.424 177.584 -0.076 0.000 1.152 84 A CA 1.134 53.170 52.037 -0.000 0.000 0.716 84 A CB -0.462 18.518 19.000 -0.034 0.000 0.794 84 A HN 0.307 nan 8.150 nan 0.000 0.465 85 V N -0.664 119.126 119.914 -0.206 0.000 2.970 85 V HA -0.022 4.072 4.120 -0.043 0.000 0.260 85 V C 0.553 176.319 176.094 -0.547 0.000 1.100 85 V CA 0.900 62.934 62.300 -0.443 0.000 1.122 85 V CB -0.903 30.545 31.823 -0.625 0.000 0.721 85 V HN 0.467 nan 8.190 nan 0.000 0.483 86 F N -0.977 118.985 119.950 0.020 0.000 2.509 86 F HA 0.472 4.980 4.527 -0.032 0.000 0.334 86 F C 0.536 176.334 175.800 -0.002 0.000 1.060 86 F CA -1.596 56.412 58.000 0.013 0.000 0.997 86 F CB 0.038 39.050 39.000 0.021 0.000 1.271 86 F HN -0.179 nan 8.300 nan 0.000 0.488 87 D N 0.550 121.075 120.400 0.208 0.000 2.478 87 D HA -0.041 4.574 4.640 -0.043 0.000 0.234 87 D C -0.573 175.774 176.300 0.080 0.000 1.154 87 D CA 0.368 54.428 54.000 0.099 0.000 0.874 87 D CB 0.253 41.096 40.800 0.072 0.000 1.198 87 D HN 0.347 nan 8.370 nan 0.000 0.455 88 D N 0.966 121.389 120.400 0.039 0.000 2.520 88 D HA -0.013 4.601 4.640 -0.043 0.000 0.243 88 D C 0.723 177.025 176.300 0.003 0.000 1.160 88 D CA 0.632 54.643 54.000 0.019 0.000 0.877 88 D CB 0.312 41.114 40.800 0.002 0.000 1.150 88 D HN 0.352 nan 8.370 nan 0.000 0.494 89 D N 0.806 121.202 120.400 -0.006 0.000 3.079 89 D HA -0.220 4.395 4.640 -0.043 0.000 0.214 89 D C 0.939 177.213 176.300 -0.043 0.000 1.145 89 D CA 1.310 55.288 54.000 -0.037 0.000 0.958 89 D CB -0.854 39.914 40.800 -0.053 0.000 1.117 89 D HN 0.279 nan 8.370 nan 0.000 0.416 90 S N -1.389 114.297 115.700 -0.024 0.000 2.383 90 S HA -0.068 4.376 4.470 -0.043 0.000 0.229 90 S C 0.984 175.506 174.600 -0.131 0.000 1.030 90 S CA 1.127 59.289 58.200 -0.063 0.000 1.002 90 S CB 0.410 63.586 63.200 -0.040 0.000 0.829 90 S HN 0.273 nan 8.310 nan 0.000 0.467 91 V N 2.073 121.915 119.914 -0.120 0.000 2.409 91 V HA 0.517 4.611 4.120 -0.043 0.000 0.291 91 V C -0.294 175.723 176.094 -0.128 0.000 1.020 91 V CA -0.833 61.345 62.300 -0.203 0.000 0.848 91 V CB 1.465 33.121 31.823 -0.278 0.000 0.990 91 V HN 0.098 nan 8.190 nan 0.000 0.430 92 R N 4.014 124.443 120.500 -0.119 0.000 2.265 92 R HA 0.614 4.928 4.340 -0.043 0.000 0.328 92 R C -1.231 175.078 176.300 0.015 0.000 0.969 92 R CA -0.263 55.814 56.100 -0.039 0.000 0.832 92 R CB 1.441 31.728 30.300 -0.021 0.000 1.139 92 R HN 0.520 nan 8.270 nan 0.000 0.457 93 V N 6.045 125.998 119.914 0.064 0.000 2.364 93 V HA 0.275 4.370 4.120 -0.043 0.000 0.272 93 V C -0.083 176.179 176.094 0.280 0.000 1.036 93 V CA -0.746 61.638 62.300 0.140 0.000 0.880 93 V CB 1.432 33.315 31.823 0.101 0.000 0.991 93 V HN 0.518 nan 8.190 nan 0.000 0.460 94 V N 3.746 123.811 119.914 0.251 0.000 2.546 94 V HA 0.208 4.302 4.120 -0.043 0.000 0.284 94 V C 0.376 176.644 176.094 0.291 0.000 1.050 94 V CA -0.449 61.989 62.300 0.230 0.000 0.981 94 V CB 1.638 33.467 31.823 0.010 0.000 0.990 94 V HN 0.881 nan 8.190 nan 0.000 0.474 95 D N 3.283 123.812 120.400 0.214 0.000 2.453 95 D HA 0.087 4.702 4.640 -0.043 0.000 0.223 95 D C 1.405 177.630 176.300 -0.124 0.000 1.183 95 D CA 0.245 54.220 54.000 -0.042 0.000 0.933 95 D CB 1.047 41.776 40.800 -0.119 0.000 1.038 95 D HN 0.766 nan 8.370 nan 0.000 0.513 96 T N -0.570 113.918 114.554 -0.110 0.000 3.023 96 T HA -0.122 4.202 4.350 -0.043 0.000 0.266 96 T C 1.288 175.880 174.700 -0.180 0.000 1.093 96 T CA 0.682 62.708 62.100 -0.124 0.000 1.129 96 T CB -0.495 68.318 68.868 -0.092 0.000 0.899 96 T HN 0.481 nan 8.240 nan 0.000 0.491 97 S N -0.169 115.386 115.700 -0.242 0.000 3.405 97 S HA -0.184 4.261 4.470 -0.043 0.000 0.378 97 S C 0.172 174.560 174.600 -0.353 0.000 1.012 97 S CA 0.686 58.711 58.200 -0.292 0.000 1.144 97 S CB -2.347 60.707 63.200 -0.243 0.000 0.903 97 S HN 0.975 nan 8.310 nan 0.000 0.470 98 S N -0.517 114.975 115.700 -0.346 0.000 2.929 98 S HA 0.930 5.374 4.470 -0.043 0.000 0.311 98 S C -1.527 172.881 174.600 -0.319 0.000 1.213 98 S CA -0.301 57.650 58.200 -0.415 0.000 0.908 98 S CB 0.959 64.046 63.200 -0.189 0.000 1.287 98 S HN 1.887 nan 8.310 nan 0.000 0.594 99 L N -1.479 119.651 121.223 -0.155 0.000 2.940 99 L HA 0.941 5.256 4.340 -0.043 0.000 0.270 99 L C 0.011 176.918 176.870 0.061 0.000 1.030 99 L CA 0.166 54.990 54.840 -0.027 0.000 0.928 99 L CB 0.356 42.413 42.059 -0.003 0.000 1.506 99 L HN 1.572 nan 8.230 nan 0.000 0.405 103 V N 1.307 121.214 119.914 -0.012 0.000 2.358 103 V HA -0.044 4.050 4.120 -0.043 0.000 0.246 103 V C 2.790 178.860 176.094 -0.039 0.000 1.047 103 V CA 2.482 64.759 62.300 -0.037 0.000 1.035 103 V CB -1.313 30.489 31.823 -0.035 0.000 0.658 103 V HN 0.677 nan 8.190 nan 0.000 0.452 104 G N 0.040 108.831 108.800 -0.014 0.000 2.476 104 G HA2 -0.260 3.674 3.960 -0.043 0.000 0.218 104 G HA3 -0.260 3.674 3.960 -0.043 0.000 0.218 104 G C 1.734 176.601 174.900 -0.055 0.000 1.164 104 G CA 1.197 46.284 45.100 -0.021 0.000 0.768 104 G HN 0.620 nan 8.290 nan 0.000 0.560 105 A N 0.890 123.678 122.820 -0.052 0.000 1.968 105 A HA 0.397 4.691 4.320 -0.043 0.000 0.217 105 A C 2.778 180.281 177.584 -0.136 0.000 1.169 105 A CA 1.943 53.894 52.037 -0.143 0.000 0.638 105 A CB -0.611 18.286 19.000 -0.170 0.000 0.812 105 A HN 0.768 nan 8.150 nan 0.000 0.446 106 A N 0.085 122.845 122.820 -0.099 0.000 1.933 106 A HA 0.366 4.660 4.320 -0.043 0.000 0.218 106 A C 1.726 179.247 177.584 -0.106 0.000 1.175 106 A CA 1.298 53.271 52.037 -0.106 0.000 0.628 106 A CB -0.993 17.944 19.000 -0.105 0.000 0.814 106 A HN 0.988 nan 8.150 nan 0.000 0.444 110 A N 0.548 123.319 122.820 -0.082 0.000 1.897 110 A HA 0.375 4.669 4.320 -0.043 0.000 0.215 110 A C 2.332 179.882 177.584 -0.057 0.000 1.181 110 A CA 2.331 54.329 52.037 -0.065 0.000 0.620 110 A CB -0.886 18.073 19.000 -0.069 0.000 0.821 110 A HN 1.574 nan 8.150 nan 0.000 0.443 111 A N -0.355 122.427 122.820 -0.063 0.000 1.930 111 A HA 0.033 4.327 4.320 -0.043 0.000 0.217 111 A C 1.654 179.209 177.584 -0.049 0.000 1.175 111 A CA 1.212 53.216 52.037 -0.054 0.000 0.627 111 A CB -0.327 18.638 19.000 -0.057 0.000 0.815 111 A HN 0.478 nan 8.150 nan 0.000 0.443 117 G N 1.185 109.975 108.800 -0.017 0.000 2.176 117 G HA2 -0.087 3.848 3.960 -0.043 0.000 0.252 117 G HA3 -0.087 3.848 3.960 -0.043 0.000 0.252 117 G C 0.556 175.447 174.900 -0.015 0.000 1.024 117 G CA 0.209 45.300 45.100 -0.016 0.000 0.755 117 G HN 0.728 nan 8.290 nan 0.000 0.507 118 A N 0.064 122.874 122.820 -0.016 0.000 2.386 118 A HA 0.743 5.037 4.320 -0.043 0.000 0.248 118 A C 1.176 178.752 177.584 -0.013 0.000 1.082 118 A CA 0.854 52.883 52.037 -0.013 0.000 0.789 118 A CB 0.378 19.370 19.000 -0.013 0.000 1.025 118 A HN 2.072 nan 8.150 nan 0.000 0.490 119 S N 1.423 117.117 115.700 -0.010 0.000 2.593 119 S HA 0.209 4.654 4.470 -0.043 0.000 0.269 119 S C 1.089 175.685 174.600 -0.007 0.000 1.334 119 S CA -0.064 58.129 58.200 -0.012 0.000 1.015 119 S CB 0.485 63.678 63.200 -0.011 0.000 0.912 119 S HN 1.100 nan 8.310 nan 0.000 0.541 120 L N 1.179 122.393 121.223 -0.015 0.000 2.013 120 L HA -0.135 4.179 4.340 -0.043 0.000 0.212 120 L C 2.746 179.629 176.870 0.021 0.000 1.073 120 L CA 2.421 57.255 54.840 -0.009 0.000 0.753 120 L CB -1.377 40.663 42.059 -0.033 0.000 0.890 120 L HN 0.988 nan 8.230 nan 0.000 0.432 121 Q N -0.056 119.744 119.800 0.000 0.000 2.096 121 Q HA -0.247 4.068 4.340 -0.043 0.000 0.204 121 Q C 2.145 178.193 176.000 0.081 0.000 0.982 121 Q CA 2.250 58.060 55.803 0.011 0.000 0.850 121 Q CB -0.248 28.474 28.738 -0.026 0.000 0.901 121 Q HN 0.664 nan 8.270 nan 0.000 0.422 122 E N -1.224 119.004 120.200 0.046 0.000 2.077 122 E HA -0.159 4.165 4.350 -0.043 0.000 0.193 122 E C 2.135 178.762 176.600 0.044 0.000 0.989 122 E CA 1.245 57.670 56.400 0.042 0.000 0.800 122 E CB -0.143 29.566 29.700 0.014 0.000 0.746 122 E HN 0.426 nan 8.360 nan 0.000 0.452 123 C N 0.170 119.494 119.300 0.039 0.000 2.432 123 C HA -0.167 4.267 4.460 -0.043 0.000 0.277 123 C C 2.467 177.480 174.990 0.037 0.000 1.249 123 C CA 0.767 59.797 59.018 0.020 0.000 1.725 123 C CB -0.955 26.789 27.740 0.008 0.000 2.028 123 C HN 0.526 nan 8.230 nan 0.000 0.477 124 Y N 2.272 122.548 120.300 -0.040 0.000 2.128 124 Y HA -0.233 4.291 4.550 -0.045 0.000 0.284 124 Y C 2.162 178.046 175.900 -0.028 0.000 1.154 124 Y CA 2.201 60.280 58.100 -0.034 0.000 1.149 124 Y CB -0.441 38.002 38.460 -0.028 0.000 0.976 124 Y HN 0.310 nan 8.280 nan 0.000 0.505 125 D N 0.134 120.631 120.400 0.162 0.000 2.144 125 D HA -0.181 4.433 4.640 -0.043 0.000 0.199 125 D C 2.068 178.342 176.300 -0.043 0.000 0.984 125 D CA 1.454 55.494 54.000 0.067 0.000 0.834 125 D CB -0.364 40.496 40.800 0.100 0.000 0.955 125 D HN 0.429 nan 8.370 nan 0.000 0.465 126 I N 0.769 121.314 120.570 -0.042 0.000 2.439 126 I HA -0.097 4.047 4.170 -0.043 0.000 0.251 126 I C 2.048 178.105 176.117 -0.100 0.000 1.139 126 I CA 0.582 61.846 61.300 -0.061 0.000 1.438 126 I CB -0.458 37.513 38.000 -0.048 0.000 1.085 126 I HN -0.099 nan 8.210 nan 0.000 0.427 127 A N -0.460 122.276 122.820 -0.139 0.000 1.877 127 A HA -0.142 4.153 4.320 -0.043 0.000 0.216 127 A C 2.395 179.860 177.584 -0.197 0.000 1.186 127 A CA 2.058 53.992 52.037 -0.171 0.000 0.620 127 A CB -1.175 17.706 19.000 -0.198 0.000 0.822 127 A HN 0.261 nan 8.150 nan 0.000 0.443 128 V N 0.436 120.183 119.914 -0.278 0.000 2.343 128 V HA -0.278 3.816 4.120 -0.043 0.000 0.247 128 V C 2.303 178.318 176.094 -0.133 0.000 1.051 128 V CA 2.525 64.676 62.300 -0.249 0.000 1.036 128 V CB -0.867 30.763 31.823 -0.322 0.000 0.654 128 V HN 0.765 nan 8.190 nan 0.000 0.451 129 D N -0.294 120.045 120.400 -0.102 0.000 2.116 129 D HA -0.200 4.415 4.640 -0.043 0.000 0.193 129 D C 2.136 178.406 176.300 -0.051 0.000 0.998 129 D CA 2.079 56.044 54.000 -0.059 0.000 0.836 129 D CB -0.066 40.707 40.800 -0.045 0.000 0.951 129 D HN 0.424 nan 8.370 nan 0.000 0.449 130 T N 0.378 114.892 114.554 -0.067 0.000 2.708 130 T HA -0.070 4.255 4.350 -0.043 0.000 0.266 130 T C 1.132 175.805 174.700 -0.045 0.000 1.037 130 T CA 0.455 62.521 62.100 -0.058 0.000 1.146 130 T CB -0.294 68.524 68.868 -0.083 0.000 0.865 130 T HN 0.091 nan 8.240 nan 0.000 0.435 134 S N 0.200 115.959 115.700 0.098 0.000 2.687 134 S HA 0.613 5.057 4.470 -0.043 0.000 0.283 134 S C -0.156 174.485 174.600 0.068 0.000 1.170 134 S CA -0.590 57.668 58.200 0.097 0.000 1.008 134 S CB 2.392 65.604 63.200 0.019 0.000 1.026 134 S HN 0.012 nan 8.310 nan 0.000 0.541 135 E N 0.190 120.393 120.200 0.005 0.000 2.393 135 E HA 0.555 4.879 4.350 -0.043 0.000 0.273 135 E C -1.316 175.060 176.600 -0.373 0.000 0.918 135 E CA -0.736 55.473 56.400 -0.318 0.000 0.773 135 E CB 2.249 31.523 29.700 -0.711 0.000 1.275 135 E HN 0.723 nan 8.360 nan 0.000 0.451 136 T N 1.210 115.469 114.554 -0.491 0.000 2.937 136 T HA 0.432 4.757 4.350 -0.043 0.000 0.297 136 T C -1.016 173.430 174.700 -0.423 0.000 0.991 136 T CA -0.712 61.236 62.100 -0.253 0.000 0.990 136 T CB 0.793 69.703 68.868 0.071 0.000 0.991 136 T HN 0.190 nan 8.240 nan 0.000 0.440 137 W N 3.620 124.932 121.300 0.019 0.000 2.632 137 W HA 0.594 5.229 4.660 -0.041 0.000 0.328 137 W C -0.859 175.660 176.519 -0.001 0.000 1.044 137 W CA -1.100 56.237 57.345 -0.014 0.000 1.225 137 W CB 1.432 30.915 29.460 0.038 0.000 1.396 137 W HN 0.356 nan 8.180 nan 0.000 0.499 138 I N 3.551 124.240 120.570 0.198 0.000 2.418 138 I HA 0.144 4.289 4.170 -0.043 0.000 0.287 138 I C -0.787 175.461 176.117 0.218 0.000 1.008 138 I CA -1.218 60.178 61.300 0.159 0.000 1.104 138 I CB 1.187 39.212 38.000 0.042 0.000 1.264 138 I HN 0.316 nan 8.210 nan 0.000 0.438 139 Y N 7.185 127.587 120.300 0.169 0.000 2.365 139 Y HA 0.487 5.012 4.550 -0.042 0.000 0.340 139 Y C -0.897 175.101 175.900 0.164 0.000 1.016 139 Y CA -0.380 57.836 58.100 0.194 0.000 1.196 139 Y CB 0.934 39.590 38.460 0.327 0.000 1.167 139 Y HN 0.448 nan 8.280 nan 0.000 0.509 140 L N 7.417 128.338 121.223 -0.503 0.000 2.280 140 L HA 0.204 4.518 4.340 -0.043 0.000 0.287 140 L C 0.578 176.996 176.870 -0.753 0.000 1.023 140 L CA -0.577 54.008 54.840 -0.425 0.000 0.819 140 L CB 1.040 42.994 42.059 -0.174 0.000 1.212 140 L HN 0.808 nan 8.230 nan 0.000 0.420 141 H N 3.323 122.028 119.070 -0.608 0.000 2.436 141 H HA 0.154 4.684 4.556 -0.043 0.000 0.294 141 H C 0.338 175.572 175.328 -0.157 0.000 1.048 141 H CA 1.180 57.017 56.048 -0.351 0.000 1.353 141 H CB 0.429 30.171 29.762 -0.033 0.000 1.414 141 H HN 0.444 nan 8.280 nan 0.000 0.536 142 R N -0.665 119.778 120.500 -0.095 0.000 2.778 142 R HA 0.333 4.648 4.340 -0.043 0.000 0.277 142 R C -0.105 176.178 176.300 -0.028 0.000 0.977 142 R CA -0.620 55.440 56.100 -0.067 0.000 0.950 142 R CB 1.601 31.910 30.300 0.014 0.000 1.165 142 R HN 0.091 nan 8.270 nan 0.000 0.474 143 I N 0.495 121.069 120.570 0.006 0.000 4.187 143 I HA -0.051 4.093 4.170 -0.043 0.000 0.326 143 I C 1.553 177.770 176.117 0.168 0.000 1.302 143 I CA 0.546 61.916 61.300 0.116 0.000 1.196 143 I CB 0.157 38.257 38.000 0.167 0.000 1.095 143 I HN 0.655 nan 8.210 nan 0.000 0.411 144 D N 1.192 121.623 120.400 0.052 0.000 2.116 144 D HA -0.250 4.364 4.640 -0.043 0.000 0.193 144 D C 1.798 178.172 176.300 0.124 0.000 0.998 144 D CA 1.720 55.737 54.000 0.029 0.000 0.836 144 D CB 0.364 41.154 40.800 -0.017 0.000 0.951 144 D HN 0.274 nan 8.370 nan 0.000 0.449 145 E N -0.279 119.991 120.200 0.117 0.000 2.076 145 E HA -0.026 4.298 4.350 -0.043 0.000 0.190 145 E C 1.975 178.696 176.600 0.202 0.000 0.979 145 E CA 0.201 56.684 56.400 0.138 0.000 0.807 145 E CB -0.206 29.551 29.700 0.094 0.000 0.761 145 E HN 0.270 nan 8.360 nan 0.000 0.454 146 I N 0.138 120.822 120.570 0.189 0.000 2.315 146 I HA -0.130 4.014 4.170 -0.043 0.000 0.248 146 I C 0.901 177.127 176.117 0.182 0.000 1.117 146 I CA 0.632 62.032 61.300 0.166 0.000 1.404 146 I CB -0.061 38.006 38.000 0.111 0.000 1.071 146 I HN 0.155 nan 8.210 nan 0.000 0.419 150 G N 2.404 111.198 108.800 -0.011 0.000 2.184 150 G HA2 -0.304 3.630 3.960 -0.043 0.000 0.264 150 G HA3 -0.304 3.630 3.960 -0.043 0.000 0.264 150 G C 0.764 175.628 174.900 -0.060 0.000 0.975 150 G CA 0.508 45.584 45.100 -0.041 0.000 0.642 150 G HN 0.565 nan 8.290 nan 0.000 0.536 151 R N 0.291 120.756 120.500 -0.059 0.000 2.310 151 R HA 0.358 4.673 4.340 -0.043 0.000 0.202 151 R C 1.402 177.685 176.300 -0.029 0.000 0.933 151 R CA 0.693 56.771 56.100 -0.037 0.000 1.054 151 R CB -0.824 29.466 30.300 -0.017 0.000 0.985 151 R HN 0.845 nan 8.270 nan 0.000 0.489 152 I N -2.391 118.136 120.570 -0.073 0.000 2.646 152 I HA 0.494 4.638 4.170 -0.043 0.000 0.299 152 I C 0.354 176.385 176.117 -0.142 0.000 1.036 152 I CA -1.250 59.991 61.300 -0.099 0.000 1.074 152 I CB 2.203 40.128 38.000 -0.126 0.000 1.258 152 I HN -0.091 nan 8.210 nan 0.000 0.430 153 S N 2.293 117.920 115.700 -0.121 0.000 2.587 153 S HA 0.095 4.540 4.470 -0.043 0.000 0.260 153 S C 1.183 175.662 174.600 -0.202 0.000 1.353 153 S CA 0.287 58.410 58.200 -0.129 0.000 0.995 153 S CB 0.869 64.016 63.200 -0.089 0.000 0.912 153 S HN 0.878 nan 8.310 nan 0.000 0.568 154 T N -1.780 112.667 114.554 -0.177 0.000 3.014 154 T HA 0.170 4.495 4.350 -0.043 0.000 0.263 154 T C 1.924 176.518 174.700 -0.176 0.000 1.078 154 T CA 0.558 62.525 62.100 -0.221 0.000 1.135 154 T CB -0.769 68.015 68.868 -0.140 0.000 0.895 154 T HN 0.843 nan 8.240 nan 0.000 0.480 155 A N 1.947 124.698 122.820 -0.115 0.000 1.898 155 A HA -0.017 4.278 4.320 -0.043 0.000 0.216 155 A C 2.569 180.099 177.584 -0.090 0.000 1.181 155 A CA 1.931 53.921 52.037 -0.078 0.000 0.620 155 A CB -1.418 17.551 19.000 -0.052 0.000 0.819 155 A HN 0.504 nan 8.150 nan 0.000 0.442 156 T N 0.717 115.202 114.554 -0.116 0.000 2.708 156 T HA 0.169 4.493 4.350 -0.043 0.000 0.266 156 T C 1.452 176.055 174.700 -0.162 0.000 1.037 156 T CA 0.867 62.899 62.100 -0.113 0.000 1.146 156 T CB -0.698 68.107 68.868 -0.105 0.000 0.865 156 T HN 0.703 nan 8.240 nan 0.000 0.435 160 S N -0.689 115.046 115.700 0.059 0.000 2.603 160 S HA -0.060 4.385 4.470 -0.043 0.000 0.229 160 S C 1.341 176.018 174.600 0.129 0.000 0.972 160 S CA 1.573 59.825 58.200 0.087 0.000 0.935 160 S CB 0.090 63.349 63.200 0.098 0.000 0.769 160 S HN 0.518 nan 8.310 nan 0.000 0.536 161 T N 0.501 115.139 114.554 0.139 0.000 3.031 161 T HA 0.516 4.840 4.350 -0.043 0.000 0.254 161 T C 1.567 176.301 174.700 0.057 0.000 1.060 161 T CA 0.867 63.040 62.100 0.121 0.000 1.135 161 T CB 0.004 68.971 68.868 0.165 0.000 0.896 161 T HN 0.620 nan 8.240 nan 0.000 0.472 162 A N -0.501 122.347 122.820 0.047 0.000 1.780 162 A HA 0.443 4.737 4.320 -0.043 0.000 0.208 162 A C 1.744 179.342 177.584 0.023 0.000 1.761 162 A CA -0.155 51.899 52.037 0.028 0.000 1.183 162 A CB -0.354 18.660 19.000 0.025 0.000 1.162 162 A HN 0.306 nan 8.150 nan 0.000 0.472 163 L N -0.188 121.051 121.223 0.026 0.000 2.109 163 L HA 0.104 4.418 4.340 -0.043 0.000 0.207 163 L C 1.520 178.405 176.870 0.024 0.000 1.086 163 L CA 1.362 56.215 54.840 0.022 0.000 0.760 163 L CB -0.083 41.988 42.059 0.021 0.000 0.910 163 L HN 0.422 nan 8.230 nan 0.000 0.437 164 A N -0.925 121.912 122.820 0.029 0.000 3.297 164 A HA 0.321 4.616 4.320 -0.043 0.000 0.304 164 A C 1.081 178.681 177.584 0.026 0.000 0.963 164 A CA -0.150 51.906 52.037 0.031 0.000 0.935 164 A CB -0.325 18.694 19.000 0.032 0.000 1.093 164 A HN 0.283 nan 8.150 nan 0.000 0.480 165 T N -1.539 113.025 114.554 0.018 0.000 2.995 165 T HA 0.025 4.349 4.350 -0.043 0.000 0.269 165 T C 0.817 175.496 174.700 -0.034 0.000 1.091 165 T CA 0.726 62.826 62.100 -0.000 0.000 1.128 165 T CB -0.033 68.829 68.868 -0.010 0.000 0.891 165 T HN 0.363 nan 8.240 nan 0.000 0.492 166 R N 2.247 122.740 120.500 -0.012 0.000 2.564 166 R HA 0.359 4.674 4.340 -0.043 0.000 0.282 166 R C -3.026 173.299 176.300 0.040 0.000 1.573 166 R CA -1.817 54.266 56.100 -0.029 0.000 1.588 166 R CB 1.166 31.534 30.300 0.112 0.000 1.154 166 R HN 0.384 nan 8.270 nan 0.000 0.606 167 P HA 0.325 nan 4.420 nan 0.000 0.281 167 P C 0.110 177.471 177.300 0.101 0.000 1.264 167 P CA -0.508 62.620 63.100 0.047 0.000 0.824 167 P CB 1.236 32.947 31.700 0.017 0.000 1.092 171 F N 2.468 122.351 119.950 -0.111 0.000 2.402 171 F HA 0.463 4.966 4.527 -0.041 0.000 0.355 171 F C 0.061 175.807 175.800 -0.089 0.000 1.123 171 F CA -0.657 57.289 58.000 -0.091 0.000 1.021 171 F CB 1.432 40.371 39.000 -0.102 0.000 1.160 171 F HN 0.302 nan 8.300 nan 0.000 0.451 172 N N 1.058 119.841 118.700 0.139 0.000 2.269 172 N HA 0.468 5.183 4.740 -0.043 0.000 0.304 172 N C 0.616 176.148 175.510 0.037 0.000 1.072 172 N CA -0.650 52.436 53.050 0.060 0.000 0.802 172 N CB 2.188 40.690 38.487 0.025 0.000 1.348 172 N HN 0.748 nan 8.380 nan 0.000 0.484 173 G N 0.347 109.142 108.800 -0.008 0.000 2.187 173 G HA2 -0.217 3.717 3.960 -0.043 0.000 0.261 173 G HA3 -0.217 3.717 3.960 -0.043 0.000 0.261 173 G C 1.012 175.866 174.900 -0.077 0.000 1.000 173 G CA 0.907 45.981 45.100 -0.043 0.000 0.718 173 G HN 1.612 nan 8.290 nan 0.000 0.519 174 G N -1.695 107.053 108.800 -0.088 0.000 2.225 174 G HA2 -0.271 3.664 3.960 -0.043 0.000 0.254 174 G HA3 -0.271 3.664 3.960 -0.043 0.000 0.254 174 G C 0.643 175.479 174.900 -0.107 0.000 0.988 174 G CA 1.237 46.221 45.100 -0.194 0.000 0.625 174 G HN 1.030 nan 8.290 nan 0.000 0.527 178 I N 1.513 122.080 120.570 -0.004 0.000 2.588 178 I HA 0.124 4.268 4.170 -0.043 0.000 0.283 178 I C 0.878 177.024 176.117 0.048 0.000 1.119 178 I CA 0.760 62.072 61.300 0.019 0.000 1.419 178 I CB 1.126 39.137 38.000 0.018 0.000 1.394 178 I HN 0.748 nan 8.210 nan 0.000 0.562 179 A N 4.977 127.849 122.820 0.086 0.000 2.167 179 A HA 0.796 5.091 4.320 -0.043 0.000 0.208 179 A C 0.696 178.341 177.584 0.101 0.000 1.198 179 A CA 0.768 52.885 52.037 0.134 0.000 0.863 179 A CB 0.162 19.327 19.000 0.275 0.000 0.904 179 A HN 0.747 nan 8.150 nan 0.000 0.484 183 R N -0.016 120.507 120.500 0.039 0.000 2.487 183 R HA 0.325 4.640 4.340 -0.043 0.000 0.272 183 R C 0.484 176.800 176.300 0.026 0.000 0.928 183 R CA 0.246 56.362 56.100 0.026 0.000 1.077 183 R CB 1.023 31.330 30.300 0.012 0.000 1.265 183 R HN 0.891 nan 8.270 nan 0.000 0.537 184 T N -3.385 111.186 114.554 0.029 0.000 2.906 184 T HA 0.139 4.464 4.350 -0.043 0.000 0.295 184 T C 0.680 175.370 174.700 -0.017 0.000 1.075 184 T CA -0.847 61.260 62.100 0.012 0.000 1.005 184 T CB 2.671 71.526 68.868 -0.022 0.000 1.136 184 T HN -0.063 nan 8.240 nan 0.000 0.498 185 Q N 0.933 120.673 119.800 -0.101 0.000 2.084 185 Q HA -0.001 4.313 4.340 -0.043 0.000 0.202 185 Q C 1.057 176.668 176.000 -0.649 0.000 0.978 185 Q CA 1.012 56.503 55.803 -0.521 0.000 0.844 185 Q CB -0.203 28.145 28.738 -0.649 0.000 0.898 185 Q HN 0.754 nan 8.270 nan 0.000 0.426 189 F N 1.913 121.763 119.950 -0.167 0.000 2.134 189 F HA 0.312 4.813 4.527 -0.043 0.000 0.299 189 F C 2.077 177.800 175.800 -0.127 0.000 1.097 189 F CA 0.555 58.454 58.000 -0.169 0.000 1.264 189 F CB -1.110 37.775 39.000 -0.192 0.000 1.001 189 F HN 0.362 nan 8.300 nan 0.000 0.479 193 V N 1.461 121.238 119.914 -0.229 0.000 2.332 193 V HA -0.281 3.814 4.120 -0.043 0.000 0.248 193 V C 2.442 178.450 176.094 -0.143 0.000 1.055 193 V CA 2.535 64.737 62.300 -0.164 0.000 1.038 193 V CB -0.560 31.205 31.823 -0.098 0.000 0.651 193 V HN 0.655 nan 8.190 nan 0.000 0.450 194 E N -0.031 120.090 120.200 -0.130 0.000 2.072 194 E HA -0.202 4.123 4.350 -0.043 0.000 0.191 194 E C 2.233 178.761 176.600 -0.120 0.000 0.985 194 E CA 1.260 57.602 56.400 -0.095 0.000 0.801 194 E CB -0.150 29.509 29.700 -0.069 0.000 0.750 194 E HN 0.586 nan 8.360 nan 0.000 0.452 195 L N 0.629 121.727 121.223 -0.209 0.000 2.046 195 L HA -0.161 4.154 4.340 -0.043 0.000 0.208 195 L C 2.737 179.482 176.870 -0.209 0.000 1.077 195 L CA 1.167 55.875 54.840 -0.219 0.000 0.747 195 L CB -0.490 41.346 42.059 -0.371 0.000 0.896 195 L HN 0.236 nan 8.230 nan 0.000 0.432 196 A N -0.786 121.823 122.820 -0.352 0.000 1.877 196 A HA -0.256 4.038 4.320 -0.043 0.000 0.216 196 A C 2.250 179.896 177.584 0.105 0.000 1.186 196 A CA 1.548 53.571 52.037 -0.025 0.000 0.620 196 A CB -0.555 18.424 19.000 -0.034 0.000 0.822 196 A HN 0.430 nan 8.150 nan 0.000 0.443 197 Q N -0.647 119.167 119.800 0.024 0.000 2.045 197 Q HA -0.211 4.103 4.340 -0.043 0.000 0.206 197 Q C 2.152 178.167 176.000 0.024 0.000 0.991 197 Q CA 2.008 57.835 55.803 0.041 0.000 0.851 197 Q CB -0.338 28.403 28.738 0.006 0.000 0.911 197 Q HN 0.769 nan 8.270 nan 0.000 0.418 198 I N -0.076 120.487 120.570 -0.011 0.000 2.202 198 I HA -0.273 3.871 4.170 -0.043 0.000 0.242 198 I C 2.545 178.628 176.117 -0.057 0.000 1.091 198 I CA 0.910 62.196 61.300 -0.023 0.000 1.368 198 I CB -0.214 37.772 38.000 -0.024 0.000 1.058 198 I HN 0.088 nan 8.210 nan 0.000 0.410 199 R N 1.651 122.091 120.500 -0.100 0.000 2.091 199 R HA -0.152 4.163 4.340 -0.043 0.000 0.238 199 R C 2.173 178.240 176.300 -0.389 0.000 1.136 199 R CA 1.897 57.805 56.100 -0.320 0.000 0.959 199 R CB -0.771 29.242 30.300 -0.478 0.000 0.856 199 R HN 0.376 nan 8.270 nan 0.000 0.437 200 A N 0.116 122.894 122.820 -0.071 0.000 1.972 200 A HA -0.122 4.172 4.320 -0.043 0.000 0.219 200 A C 0.823 178.465 177.584 0.097 0.000 1.169 200 A CA 1.494 53.657 52.037 0.210 0.000 0.635 200 A CB -0.468 18.731 19.000 0.332 0.000 0.810 200 A HN 0.592 nan 8.150 nan 0.000 0.446 201 D N -3.595 116.823 120.400 0.031 0.000 2.772 201 D HA -0.118 4.496 4.640 -0.043 0.000 0.233 201 D C 0.884 177.210 176.300 0.043 0.000 1.143 201 D CA 1.884 55.896 54.000 0.020 0.000 0.700 201 D CB -1.616 39.184 40.800 0.000 0.000 1.076 201 D HN 1.524 nan 8.370 nan 0.000 0.430 202 G N -0.994 107.840 108.800 0.057 0.000 2.184 202 G HA2 -0.312 3.622 3.960 -0.043 0.000 0.264 202 G HA3 -0.312 3.622 3.960 -0.043 0.000 0.264 202 G C 0.047 174.986 174.900 0.064 0.000 0.975 202 G CA 0.605 45.738 45.100 0.054 0.000 0.642 202 G HN 0.599 nan 8.290 nan 0.000 0.536 203 E N 0.612 120.864 120.200 0.086 0.000 2.221 203 E HA 0.453 4.777 4.350 -0.043 0.000 0.268 203 E C -2.737 173.923 176.600 0.100 0.000 0.933 203 E CA -2.285 54.167 56.400 0.086 0.000 0.809 203 E CB 1.672 31.425 29.700 0.088 0.000 1.190 203 E HN 0.050 nan 8.360 nan 0.000 0.406 204 P HA -0.025 nan 4.420 nan 0.000 0.266 204 P C -0.769 176.545 177.300 0.023 0.000 1.193 204 P CA 0.163 63.287 63.100 0.040 0.000 0.770 204 P CB 0.470 32.185 31.700 0.025 0.000 0.836 205 V N 3.402 123.278 119.914 -0.064 0.000 2.680 205 V HA 0.405 4.499 4.120 -0.043 0.000 0.309 205 V C -0.406 175.538 176.094 -0.249 0.000 1.052 205 V CA -0.683 61.498 62.300 -0.198 0.000 0.908 205 V CB 1.660 33.298 31.823 -0.309 0.000 1.001 205 V HN 0.378 nan 8.190 nan 0.000 0.431 206 F N 5.421 125.154 119.950 -0.361 0.000 2.411 206 F HA 0.662 5.163 4.527 -0.043 0.000 0.350 206 F C -0.477 175.096 175.800 -0.379 0.000 1.114 206 F CA -0.489 57.307 58.000 -0.340 0.000 1.135 206 F CB 0.541 39.404 39.000 -0.227 0.000 1.120 206 F HN 0.235 nan 8.300 nan 0.000 0.495 207 I N 6.267 126.070 120.570 -1.279 0.000 2.436 207 I HA 0.455 4.599 4.170 -0.043 0.000 0.289 207 I C -0.418 175.122 176.117 -0.963 0.000 1.010 207 I CA -0.750 59.989 61.300 -0.934 0.000 1.098 207 I CB 1.206 38.816 38.000 -0.648 0.000 1.266 207 I HN 0.761 nan 8.210 nan 0.000 0.434 208 A N 7.927 130.393 122.820 -0.590 0.000 2.303 208 A HA 0.804 5.098 4.320 -0.043 0.000 0.320 208 A C -0.556 176.970 177.584 -0.097 0.000 1.192 208 A CA -0.472 51.398 52.037 -0.278 0.000 0.821 208 A CB 0.845 19.783 19.000 -0.104 0.000 1.188 208 A HN 0.653 nan 8.150 nan 0.000 0.492 209 I N 2.516 123.062 120.570 -0.041 0.000 2.354 209 I HA 0.541 4.685 4.170 -0.043 0.000 0.292 209 I C 0.822 176.954 176.117 0.024 0.000 0.989 209 I CA -0.238 61.063 61.300 0.001 0.000 1.188 209 I CB 2.104 40.101 38.000 -0.004 0.000 1.342 209 I HN 0.726 nan 8.210 nan 0.000 0.457 210 G N 4.664 113.492 108.800 0.047 0.000 2.568 210 G HA2 0.679 4.613 3.960 -0.043 0.000 0.313 210 G HA3 0.679 4.613 3.960 -0.043 0.000 0.313 210 G C -1.551 173.393 174.900 0.074 0.000 1.227 210 G CA -0.222 44.914 45.100 0.061 0.000 0.979 210 G HN 0.445 nan 8.290 nan 0.000 0.486 211 Q N 0.258 120.103 119.800 0.076 0.000 2.479 211 Q HA 0.203 4.517 4.340 -0.043 0.000 0.276 211 Q C -2.221 173.825 176.000 0.077 0.000 0.989 211 Q CA -0.677 55.176 55.803 0.083 0.000 0.864 211 Q CB 1.918 30.694 28.738 0.064 0.000 1.444 211 Q HN 0.598 nan 8.270 nan 0.000 0.388 212 N N 2.679 121.429 118.700 0.083 0.000 2.576 212 N HA 0.152 4.866 4.740 -0.043 0.000 0.269 212 N C -1.007 174.539 175.510 0.060 0.000 1.058 212 N CA 0.065 53.157 53.050 0.070 0.000 0.860 212 N CB 0.825 39.359 38.487 0.078 0.000 1.249 212 N HN 0.746 nan 8.380 nan 0.000 0.525 213 E N 0.937 121.164 120.200 0.045 0.000 2.294 213 E HA -0.236 4.088 4.350 -0.043 0.000 0.228 213 E C -0.479 176.140 176.600 0.031 0.000 1.253 213 E CA 0.451 56.871 56.400 0.033 0.000 0.716 213 E CB -0.848 28.869 29.700 0.029 0.000 1.184 213 E HN 0.535 nan 8.360 nan 0.000 0.374 214 A N 0.552 123.399 122.820 0.044 0.000 3.365 214 A HA 0.277 4.571 4.320 -0.043 0.000 0.258 214 A C 0.966 178.581 177.584 0.051 0.000 0.964 214 A CA -0.571 51.494 52.037 0.046 0.000 0.988 214 A CB 0.432 19.480 19.000 0.081 0.000 1.193 214 A HN 0.193 nan 8.150 nan 0.000 0.508 215 R N 0.325 120.845 120.500 0.033 0.000 2.073 215 R HA -0.153 4.161 4.340 -0.043 0.000 0.234 215 R C 1.413 177.725 176.300 0.021 0.000 1.134 215 R CA 1.936 58.051 56.100 0.025 0.000 0.952 215 R CB -0.006 30.304 30.300 0.017 0.000 0.850 215 R HN 0.720 nan 8.270 nan 0.000 0.433 216 E N 0.739 120.950 120.200 0.019 0.000 2.051 216 E HA -0.178 4.146 4.350 -0.043 0.000 0.192 216 E C 2.139 178.762 176.600 0.038 0.000 0.991 216 E CA 1.187 57.596 56.400 0.016 0.000 0.799 216 E CB -0.143 29.562 29.700 0.008 0.000 0.748 216 E HN 0.367 nan 8.360 nan 0.000 0.449 217 A N 1.712 124.574 122.820 0.070 0.000 1.908 217 A HA -0.052 4.242 4.320 -0.043 0.000 0.218 217 A C 1.588 179.251 177.584 0.132 0.000 1.181 217 A CA 1.282 53.424 52.037 0.175 0.000 0.627 217 A CB -0.604 18.512 19.000 0.195 0.000 0.818 217 A HN 0.295 nan 8.150 nan 0.000 0.445 221 L N 2.419 123.459 121.223 -0.306 0.000 2.093 221 L HA -0.052 4.262 4.340 -0.043 0.000 0.208 221 L C 2.075 178.741 176.870 -0.340 0.000 1.085 221 L CA 2.393 56.885 54.840 -0.580 0.000 0.755 221 L CB -0.243 41.136 42.059 -1.134 0.000 0.904 221 L HN 0.322 nan 8.230 nan 0.000 0.435 222 E N -0.688 119.355 120.200 -0.261 0.000 2.070 222 E HA -0.266 4.058 4.350 -0.043 0.000 0.197 222 E C 1.965 178.354 176.600 -0.353 0.000 1.004 222 E CA 1.476 57.719 56.400 -0.262 0.000 0.805 222 E CB -0.032 29.538 29.700 -0.217 0.000 0.744 222 E HN 0.506 nan 8.360 nan 0.000 0.451 223 E N 0.508 120.551 120.200 -0.262 0.000 2.058 223 E HA -0.190 4.134 4.350 -0.043 0.000 0.194 223 E C 2.337 178.817 176.600 -0.200 0.000 0.997 223 E CA 0.885 57.146 56.400 -0.231 0.000 0.801 223 E CB -0.316 29.296 29.700 -0.147 0.000 0.746 223 E HN 0.393 nan 8.360 nan 0.000 0.450 224 L N 0.297 121.422 121.223 -0.164 0.000 2.079 224 L HA -0.192 4.123 4.340 -0.043 0.000 0.210 224 L C 2.611 179.410 176.870 -0.119 0.000 1.081 224 L CA 0.817 55.584 54.840 -0.121 0.000 0.752 224 L CB -0.439 41.559 42.059 -0.102 0.000 0.896 224 L HN 0.097 nan 8.230 nan 0.000 0.433 225 L N -0.934 120.201 121.223 -0.146 0.000 2.044 225 L HA -0.152 4.162 4.340 -0.043 0.000 0.205 225 L C 2.857 179.705 176.870 -0.035 0.000 1.075 225 L CA 1.045 55.862 54.840 -0.039 0.000 0.747 225 L CB -0.432 41.680 42.059 0.089 0.000 0.903 225 L HN 0.141 nan 8.230 nan 0.000 0.435 226 R N 0.065 120.342 120.500 -0.371 0.000 2.113 226 R HA -0.209 4.105 4.340 -0.043 0.000 0.244 226 R C 2.014 178.254 176.300 -0.100 0.000 1.142 226 R CA 1.861 57.735 56.100 -0.377 0.000 0.953 226 R CB -0.487 29.497 30.300 -0.526 0.000 0.860 226 R HN 0.439 nan 8.270 nan 0.000 0.438 227 N N -0.278 118.365 118.700 -0.095 0.000 2.331 227 N HA -0.069 4.645 4.740 -0.043 0.000 0.180 227 N C 1.335 176.839 175.510 -0.009 0.000 1.019 227 N CA 1.262 54.284 53.050 -0.046 0.000 0.881 227 N CB 0.032 38.487 38.487 -0.053 0.000 0.972 227 N HN 0.250 nan 8.380 nan 0.000 0.435 228 A N 0.229 123.050 122.820 0.002 0.000 2.044 228 A HA 0.245 4.539 4.320 -0.043 0.000 0.213 228 A C 1.012 178.628 177.584 0.054 0.000 1.169 228 A CA 0.023 52.071 52.037 0.018 0.000 0.724 228 A CB 0.081 19.083 19.000 0.002 0.000 0.840 228 A HN 0.085 nan 8.150 nan 0.000 0.463 229 L N 0.811 122.092 121.223 0.098 0.000 2.379 229 L HA 0.335 4.650 4.340 -0.043 0.000 0.269 229 L C -2.298 174.641 176.870 0.115 0.000 1.084 229 L CA -2.237 52.682 54.840 0.130 0.000 0.802 229 L CB 0.901 43.079 42.059 0.198 0.000 1.175 229 L HN 0.039 nan 8.230 nan 0.000 0.448 230 P HA -0.003 nan 4.420 nan 0.000 0.268 230 P C -0.780 176.569 177.300 0.081 0.000 1.208 230 P CA -0.325 62.821 63.100 0.078 0.000 0.777 230 P CB 0.324 32.068 31.700 0.074 0.000 0.875 231 E N 1.039 121.279 120.200 0.066 0.000 2.442 231 E HA 0.196 4.520 4.350 -0.043 0.000 0.262 231 E C 1.521 178.155 176.600 0.058 0.000 1.004 231 E CA 1.334 57.772 56.400 0.064 0.000 0.928 231 E CB -0.266 29.462 29.700 0.046 0.000 0.937 231 E HN 0.796 nan 8.360 nan 0.000 0.446 232 G N 2.216 111.053 108.800 0.062 0.000 2.175 232 G HA2 -0.261 3.674 3.960 -0.043 0.000 0.244 232 G HA3 -0.261 3.674 3.960 -0.043 0.000 0.244 232 G C 0.483 175.401 174.900 0.030 0.000 0.982 232 G CA 0.310 45.438 45.100 0.046 0.000 0.641 232 G HN 0.444 nan 8.290 nan 0.000 0.527 233 S N -0.502 115.216 115.700 0.031 0.000 2.608 233 S HA 0.673 5.117 4.470 -0.043 0.000 0.261 233 S C 0.442 174.954 174.600 -0.147 0.000 1.314 233 S CA 0.532 58.676 58.200 -0.093 0.000 0.992 233 S CB 1.663 64.778 63.200 -0.142 0.000 0.935 233 S HN 0.655 nan 8.310 nan 0.000 0.564 234 S N -0.109 115.346 115.700 -0.408 0.000 2.542 234 S HA 0.831 5.276 4.470 -0.043 0.000 0.293 234 S C -1.490 172.607 174.600 -0.839 0.000 1.089 234 S CA -0.578 57.432 58.200 -0.317 0.000 0.961 234 S CB 0.314 63.513 63.200 -0.003 0.000 1.062 234 S HN 0.470 nan 8.310 nan 0.000 0.483 238 V N -0.548 119.397 119.914 0.051 0.000 3.078 238 V HA 0.754 4.848 4.120 -0.043 0.000 0.311 238 V C -1.292 174.835 176.094 0.055 0.000 1.138 238 V CA -1.046 61.289 62.300 0.059 0.000 1.007 238 V CB 2.027 33.886 31.823 0.058 0.000 1.045 238 V HN 0.729 nan 8.190 nan 0.000 0.432 239 D N 2.318 122.752 120.400 0.056 0.000 2.277 239 D HA 0.454 5.068 4.640 -0.043 0.000 0.249 239 D C 0.023 176.356 176.300 0.055 0.000 1.134 239 D CA 0.120 54.152 54.000 0.053 0.000 0.863 239 D CB 2.037 42.866 40.800 0.049 0.000 1.143 239 D HN 0.570 nan 8.370 nan 0.000 0.458 240 I N 2.112 122.718 120.570 0.059 0.000 2.517 240 I HA -0.101 4.043 4.170 -0.043 0.000 0.285 240 I C 0.913 177.065 176.117 0.059 0.000 1.106 240 I CA -0.323 61.017 61.300 0.066 0.000 1.402 240 I CB 0.450 38.495 38.000 0.075 0.000 1.399 240 I HN 0.239 nan 8.210 nan 0.000 0.535 241 D N 9.924 130.359 120.400 0.059 0.000 2.658 241 D HA -0.082 4.532 4.640 -0.043 0.000 0.230 241 D C -1.596 174.735 176.300 0.053 0.000 1.118 241 D CA -1.086 52.945 54.000 0.052 0.000 0.848 241 D CB 1.085 41.919 40.800 0.056 0.000 1.160 241 D HN 0.232 nan 8.370 nan 0.000 0.497 242 P HA -0.186 nan 4.420 nan 0.000 0.216 242 P C 1.276 178.596 177.300 0.033 0.000 1.150 242 P CA 2.256 65.377 63.100 0.034 0.000 0.843 242 P CB -0.132 31.584 31.700 0.027 0.000 0.787 243 T N -2.614 111.970 114.554 0.049 0.000 2.788 243 T HA -0.129 4.195 4.350 -0.043 0.000 0.268 243 T C 1.786 176.559 174.700 0.121 0.000 1.044 243 T CA 1.132 63.276 62.100 0.075 0.000 1.139 243 T CB -1.323 67.606 68.868 0.101 0.000 0.867 243 T HN 0.066 nan 8.240 nan 0.000 0.454 244 L N 0.816 122.110 121.223 0.119 0.000 2.156 244 L HA 0.166 4.480 4.340 -0.043 0.000 0.208 244 L C 3.307 180.247 176.870 0.116 0.000 1.095 244 L CA 0.884 55.814 54.840 0.150 0.000 0.770 244 L CB -0.770 41.367 42.059 0.130 0.000 0.914 244 L HN 0.342 nan 8.230 nan 0.000 0.439 245 A N 0.051 122.913 122.820 0.070 0.000 1.902 245 A HA -0.145 4.149 4.320 -0.043 0.000 0.217 245 A C 2.369 179.958 177.584 0.008 0.000 1.181 245 A CA 1.638 53.704 52.037 0.048 0.000 0.623 245 A CB -0.818 18.205 19.000 0.038 0.000 0.818 245 A HN 0.167 nan 8.150 nan 0.000 0.443 246 V N 0.074 119.949 119.914 -0.064 0.000 2.324 246 V HA -0.276 3.819 4.120 -0.043 0.000 0.250 246 V C 2.095 178.050 176.094 -0.233 0.000 1.060 246 V CA 2.157 64.337 62.300 -0.200 0.000 1.042 246 V CB -1.006 30.585 31.823 -0.386 0.000 0.650 246 V HN 0.697 nan 8.190 nan 0.000 0.450 247 H N -0.791 118.318 119.070 0.064 0.000 2.539 247 H HA 0.183 4.713 4.556 -0.044 0.000 0.269 247 H C 2.051 177.421 175.328 0.070 0.000 0.980 247 H CA 1.016 57.106 56.048 0.069 0.000 1.152 247 H CB 0.341 30.146 29.762 0.072 0.000 1.407 247 H HN 0.654 nan 8.280 nan 0.000 0.564 248 S N -1.277 114.504 115.700 0.135 0.000 2.619 248 S HA 0.344 4.788 4.470 -0.043 0.000 0.238 248 S C 1.212 175.859 174.600 0.079 0.000 1.068 248 S CA 0.223 58.487 58.200 0.107 0.000 0.926 248 S CB 1.507 64.769 63.200 0.105 0.000 0.864 248 S HN 0.531 nan 8.310 nan 0.000 0.493 249 G N 2.405 111.244 108.800 0.065 0.000 2.787 249 G HA2 -0.028 3.906 3.960 -0.043 0.000 0.685 249 G HA3 -0.028 3.906 3.960 -0.043 0.000 0.685 249 G C -3.209 171.732 174.900 0.068 0.000 1.437 249 G CA -0.681 44.453 45.100 0.057 0.000 0.872 249 G HN 0.356 nan 8.290 nan 0.000 0.566 250 P HA 0.300 nan 4.420 nan 0.000 0.264 250 P C 1.223 178.580 177.300 0.096 0.000 1.179 250 P CA 2.057 65.198 63.100 0.069 0.000 0.763 250 P CB 0.439 32.175 31.700 0.060 0.000 0.806 251 G N 0.908 109.754 108.800 0.078 0.000 2.194 251 G HA2 -0.134 3.800 3.960 -0.043 0.000 0.236 251 G HA3 -0.134 3.800 3.960 -0.043 0.000 0.236 251 G C 0.374 175.396 174.900 0.202 0.000 0.987 251 G CA 0.048 45.191 45.100 0.072 0.000 0.635 251 G HN 0.863 nan 8.290 nan 0.000 0.520 252 A N -0.245 122.675 122.820 0.167 0.000 2.407 252 A HA 0.709 5.004 4.320 -0.043 0.000 0.248 252 A C 0.145 177.875 177.584 0.244 0.000 1.082 252 A CA 0.604 52.755 52.037 0.191 0.000 0.785 252 A CB 1.143 20.214 19.000 0.118 0.000 1.020 252 A HN 1.253 nan 8.150 nan 0.000 0.489 253 V N 2.084 122.191 119.914 0.322 0.000 2.623 253 V HA 0.516 4.610 4.120 -0.043 0.000 0.304 253 V C -0.066 176.162 176.094 0.222 0.000 1.054 253 V CA -0.341 62.115 62.300 0.259 0.000 0.882 253 V CB 1.982 33.982 31.823 0.296 0.000 1.002 253 V HN 1.132 nan 8.190 nan 0.000 0.424 254 S N 3.466 119.257 115.700 0.151 0.000 2.537 254 S HA 0.873 5.317 4.470 -0.043 0.000 0.301 254 S C -0.825 173.850 174.600 0.124 0.000 1.092 254 S CA -0.834 57.454 58.200 0.148 0.000 1.048 254 S CB 2.110 65.387 63.200 0.128 0.000 1.053 254 S HN 0.460 nan 8.310 nan 0.000 0.501 255 V N 2.237 122.255 119.914 0.173 0.000 2.409 255 V HA 0.469 4.564 4.120 -0.043 0.000 0.290 255 V C -0.426 175.778 176.094 0.184 0.000 1.017 255 V CA -0.574 61.829 62.300 0.173 0.000 0.841 255 V CB 1.411 33.381 31.823 0.245 0.000 1.003 255 V HN 0.992 nan 8.190 nan 0.000 0.426 256 S N 3.793 119.540 115.700 0.079 0.000 2.442 256 S HA 0.838 5.283 4.470 -0.043 0.000 0.297 256 S C 0.067 174.646 174.600 -0.033 0.000 1.131 256 S CA -0.438 57.787 58.200 0.041 0.000 1.092 256 S CB 1.623 64.854 63.200 0.052 0.000 0.998 256 S HN 1.046 nan 8.310 nan 0.000 0.478 257 A N 2.970 125.758 122.820 -0.053 0.000 2.359 257 A HA 0.716 5.010 4.320 -0.043 0.000 0.303 257 A C -0.885 176.527 177.584 -0.286 0.000 1.066 257 A CA -0.673 51.211 52.037 -0.256 0.000 0.730 257 A CB 1.029 19.859 19.000 -0.285 0.000 1.211 257 A HN 0.608 nan 8.150 nan 0.000 0.439 258 V N 2.915 122.677 119.914 -0.253 0.000 2.370 258 V HA 0.527 4.622 4.120 -0.043 0.000 0.283 258 V C -0.642 175.273 176.094 -0.299 0.000 1.023 258 V CA -0.205 62.012 62.300 -0.137 0.000 0.857 258 V CB 0.524 32.362 31.823 0.025 0.000 0.985 258 V HN 0.733 nan 8.190 nan 0.000 0.443 259 F N 1.713 121.695 119.950 0.053 0.000 2.457 259 F HA 0.639 5.140 4.527 -0.043 0.000 0.330 259 F C 1.436 177.252 175.800 0.027 0.000 1.069 259 F CA -0.225 57.802 58.000 0.045 0.000 1.009 259 F CB 1.453 40.483 39.000 0.051 0.000 1.276 259 F HN 0.484 nan 8.300 nan 0.000 0.492 260 A N 0.726 123.691 122.820 0.242 0.000 1.968 260 A HA 0.029 4.323 4.320 -0.043 0.000 0.217 260 A C 0.278 177.923 177.584 0.101 0.000 1.169 260 A CA 1.200 53.312 52.037 0.125 0.000 0.638 260 A CB -0.708 18.351 19.000 0.098 0.000 0.812 260 A HN 0.835 nan 8.150 nan 0.000 0.446 261 N N -1.957 116.813 118.700 0.118 0.000 2.697 261 N HA 0.392 5.106 4.740 -0.043 0.000 0.272 261 N C -1.077 174.468 175.510 0.058 0.000 1.381 261 N CA -0.724 52.365 53.050 0.066 0.000 0.797 261 N CB 0.841 39.351 38.487 0.038 0.000 1.523 261 N HN 0.232 nan 8.380 nan 0.000 0.518 262 Q N 0.218 120.034 119.800 0.026 0.000 2.417 262 Q HA 0.267 4.581 4.340 -0.043 0.000 0.241 262 Q C 0.679 176.668 176.000 -0.019 0.000 1.008 262 Q CA -0.168 55.641 55.803 0.009 0.000 0.901 262 Q CB 0.816 29.555 28.738 0.002 0.000 1.259 262 Q HN 0.781 nan 8.270 nan 0.000 0.489 263 A N 2.943 125.744 122.820 -0.032 0.000 1.851 263 A HA -0.090 4.204 4.320 -0.043 0.000 0.216 263 A C -0.803 176.757 177.584 -0.041 0.000 1.195 263 A CA 0.870 52.873 52.037 -0.057 0.000 0.622 263 A CB -1.919 17.051 19.000 -0.049 0.000 0.831 263 A HN 0.657 nan 8.150 nan 0.000 0.444 264 P HA 0.000 nan 4.420 nan 0.000 0.216 264 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 264 P CB 0.000 31.693 31.700 -0.012 0.000 0.726