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 1wuu_1_A DATA FIRST_RESID 0 DATA SEQUENCE HHAALRQPQV AELLAEARRA FREEFGAEPE LAVSAPGRVN LIGEHTDYNQ DATA SEQUENCE GLVLPXALEL XTVLVGSPRK DGLVSLLTTS EGADEPQRLQ FPLPTAQRSL DATA SEQUENCE EPGTPRWANY VKGVIQYYPA APLPGFSAVV VSSVPLGGGL SSSASLEVAT DATA SEQUENCE YTFLQQLCPD SGTIAARAQV CQQAEHSFAG XPCGIXDQFI SLXGQKGHAL DATA SEQUENCE LIDCRSLETS LVPLSDPKLA VLITNSNVRH XXASSEYPVR RRQCEEVARA DATA SEQUENCE LGKESLREVQ LEELEAARDL VSKEGFRRAR HVVGEIRRTA QAAAALRRGD DATA SEQUENCE YRAFGRLXVE SHRSLRDDYE VSCPELDQLV EAALAVPGVY GSRXTGGGFG DATA SEQUENCE GCTVTLLEAS AAPHAXRHIQ EHYGGTATFY LSQAADGAKV LCL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.365 175.328 0.061 0.000 0.993 0 H CA 0.000 56.073 56.048 0.041 0.000 1.023 0 H CB 0.000 29.772 29.762 0.016 0.000 1.292 1 H N 1.422 120.538 119.070 0.077 0.000 2.983 1 H HA 0.142 4.697 4.556 -0.001 0.000 0.361 1 H C 1.136 176.527 175.328 0.105 0.000 1.145 1 H CA 1.266 57.360 56.048 0.077 0.000 1.404 1 H CB 1.033 30.825 29.762 0.050 0.000 1.356 1 H HN 0.749 nan 8.280 nan 0.000 0.612 2 A N 3.113 125.725 122.820 -0.347 0.000 2.123 2 A HA 0.166 4.486 4.320 -0.001 0.000 0.214 2 A C 1.938 179.536 177.584 0.024 0.000 1.152 2 A CA 0.939 52.897 52.037 -0.132 0.000 0.728 2 A CB -0.349 18.534 19.000 -0.196 0.000 0.814 2 A HN 0.698 nan 8.150 nan 0.000 0.464 3 A N -1.126 121.832 122.820 0.229 0.000 2.308 3 A HA 0.474 4.793 4.320 -0.001 0.000 0.217 3 A C 0.562 178.295 177.584 0.249 0.000 1.216 3 A CA -0.201 52.012 52.037 0.294 0.000 0.864 3 A CB -0.307 18.929 19.000 0.394 0.000 0.902 3 A HN 0.454 nan 8.150 nan 0.000 0.499 4 L N 1.732 123.116 121.223 0.268 0.000 2.315 4 L HA 0.317 4.656 4.340 -0.001 0.000 0.283 4 L C -0.091 176.801 176.870 0.037 0.000 1.089 4 L CA -0.088 54.839 54.840 0.144 0.000 0.833 4 L CB 0.349 42.508 42.059 0.167 0.000 1.170 4 L HN 0.149 nan 8.230 nan 0.000 0.442 5 R N 4.811 125.263 120.500 -0.079 0.000 2.229 5 R HA 0.268 4.608 4.340 -0.001 0.000 0.328 5 R C -0.580 175.766 176.300 0.076 0.000 1.009 5 R CA -0.297 55.779 56.100 -0.041 0.000 0.864 5 R CB 1.177 31.384 30.300 -0.156 0.000 1.085 5 R HN 0.637 nan 8.270 nan 0.000 0.453 6 Q N 2.218 122.072 119.800 0.090 0.000 2.462 6 Q HA 0.229 4.569 4.340 -0.001 0.000 0.395 6 Q C -2.236 173.820 176.000 0.092 0.000 0.911 6 Q CA -1.558 54.305 55.803 0.100 0.000 1.112 6 Q CB 1.107 29.893 28.738 0.080 0.000 1.350 6 Q HN 0.366 nan 8.270 nan 0.000 0.407 7 P HA -0.041 nan 4.420 nan 0.000 0.264 7 P C -0.584 176.756 177.300 0.067 0.000 1.193 7 P CA 0.079 63.231 63.100 0.087 0.000 0.763 7 P CB 0.740 32.500 31.700 0.099 0.000 0.810 8 Q N 1.706 121.536 119.800 0.051 0.000 2.282 8 Q HA 0.199 4.538 4.340 -0.001 0.000 0.260 8 Q C 1.133 177.153 176.000 0.033 0.000 0.964 8 Q CA -0.696 55.131 55.803 0.040 0.000 0.880 8 Q CB 1.817 30.576 28.738 0.036 0.000 1.286 8 Q HN 0.118 nan 8.270 nan 0.000 0.445 9 V N 1.636 121.567 119.914 0.028 0.000 2.515 9 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 9 V C 1.909 178.015 176.094 0.020 0.000 1.058 9 V CA 2.079 64.393 62.300 0.023 0.000 1.064 9 V CB -0.865 30.970 31.823 0.020 0.000 0.675 9 V HN 0.841 nan 8.190 nan 0.000 0.461 10 A N -0.035 122.798 122.820 0.021 0.000 1.858 10 A HA -0.252 4.068 4.320 -0.001 0.000 0.216 10 A C 2.138 179.734 177.584 0.020 0.000 1.190 10 A CA 1.972 54.020 52.037 0.018 0.000 0.617 10 A CB -0.515 18.496 19.000 0.018 0.000 0.827 10 A HN 0.595 nan 8.150 nan 0.000 0.443 11 E N -0.767 119.447 120.200 0.022 0.000 2.019 11 E HA -0.271 4.079 4.350 -0.001 0.000 0.208 11 E C 1.878 178.492 176.600 0.023 0.000 1.030 11 E CA 1.499 57.913 56.400 0.023 0.000 0.856 11 E CB -0.438 29.278 29.700 0.027 0.000 0.781 11 E HN 0.366 nan 8.360 nan 0.000 0.471 12 L N 0.527 121.764 121.223 0.024 0.000 2.085 12 L HA -0.264 4.075 4.340 -0.001 0.000 0.218 12 L C 2.317 179.200 176.870 0.021 0.000 1.080 12 L CA 1.436 56.289 54.840 0.022 0.000 0.776 12 L CB -0.686 41.385 42.059 0.020 0.000 0.891 12 L HN 0.225 nan 8.230 nan 0.000 0.437 13 L N -0.936 120.299 121.223 0.019 0.000 1.961 13 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 13 L C 2.606 179.490 176.870 0.024 0.000 1.072 13 L CA 2.149 56.999 54.840 0.017 0.000 0.749 13 L CB -1.405 40.662 42.059 0.012 0.000 0.889 13 L HN 0.277 nan 8.230 nan 0.000 0.432 14 A N -0.936 121.898 122.820 0.023 0.000 1.954 14 A HA -0.345 3.974 4.320 -0.001 0.000 0.222 14 A C 2.189 179.795 177.584 0.037 0.000 1.199 14 A CA 2.334 54.387 52.037 0.028 0.000 0.657 14 A CB -0.779 18.235 19.000 0.024 0.000 0.823 14 A HN 0.621 nan 8.150 nan 0.000 0.463 15 E N -0.787 119.433 120.200 0.034 0.000 2.017 15 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 15 E C 2.405 179.040 176.600 0.057 0.000 0.997 15 E CA 1.103 57.526 56.400 0.038 0.000 0.804 15 E CB -0.352 29.365 29.700 0.028 0.000 0.757 15 E HN 0.618 nan 8.360 nan 0.000 0.448 16 A N 1.066 123.920 122.820 0.056 0.000 1.997 16 A HA -0.278 4.042 4.320 -0.001 0.000 0.221 16 A C 2.049 179.709 177.584 0.128 0.000 1.172 16 A CA 1.705 53.793 52.037 0.085 0.000 0.645 16 A CB -0.511 18.520 19.000 0.052 0.000 0.813 16 A HN 0.097 nan 8.150 nan 0.000 0.454 17 R N -1.211 119.342 120.500 0.089 0.000 2.075 17 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 17 R C 2.567 178.960 176.300 0.155 0.000 1.126 17 R CA 1.375 57.535 56.100 0.099 0.000 0.963 17 R CB -0.208 30.125 30.300 0.055 0.000 0.858 17 R HN 0.544 nan 8.270 nan 0.000 0.435 18 R N -0.219 120.348 120.500 0.112 0.000 2.064 18 R HA -0.078 4.262 4.340 -0.001 0.000 0.228 18 R C 2.246 178.613 176.300 0.112 0.000 1.144 18 R CA 1.490 57.648 56.100 0.097 0.000 0.932 18 R CB -0.407 29.928 30.300 0.058 0.000 0.833 18 R HN 0.212 nan 8.270 nan 0.000 0.429 19 A N 0.620 123.500 122.820 0.099 0.000 1.927 19 A HA -0.259 4.060 4.320 -0.001 0.000 0.220 19 A C 2.037 179.687 177.584 0.109 0.000 1.185 19 A CA 1.722 53.801 52.037 0.071 0.000 0.639 19 A CB -0.901 18.134 19.000 0.059 0.000 0.820 19 A HN 0.512 nan 8.150 nan 0.000 0.451 20 F N 0.225 120.243 119.950 0.113 0.000 2.069 20 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 20 F C 2.522 178.460 175.800 0.229 0.000 1.113 20 F CA 2.135 60.288 58.000 0.256 0.000 1.214 20 F CB -0.205 38.925 39.000 0.217 0.000 0.978 20 F HN 0.103 nan 8.300 nan 0.000 0.474 21 R N -0.044 120.692 120.500 0.393 0.000 2.105 21 R HA -0.215 4.124 4.340 -0.001 0.000 0.239 21 R C 2.290 178.643 176.300 0.087 0.000 1.135 21 R CA 1.889 58.144 56.100 0.259 0.000 0.967 21 R CB -0.469 29.943 30.300 0.186 0.000 0.861 21 R HN 0.482 nan 8.270 nan 0.000 0.442 22 E N 0.206 120.425 120.200 0.031 0.000 2.051 22 E HA -0.184 4.166 4.350 -0.001 0.000 0.189 22 E C 1.715 178.226 176.600 -0.148 0.000 0.979 22 E CA 0.870 57.246 56.400 -0.040 0.000 0.803 22 E CB 0.216 29.899 29.700 -0.028 0.000 0.761 22 E HN 0.151 nan 8.360 nan 0.000 0.451 23 E N -0.917 119.129 120.200 -0.258 0.000 2.216 23 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 23 E C 0.992 177.138 176.600 -0.757 0.000 0.988 23 E CA 0.958 57.033 56.400 -0.542 0.000 0.834 23 E CB 0.092 29.328 29.700 -0.773 0.000 0.772 23 E HN 0.225 nan 8.360 nan 0.000 0.479 24 F N -1.740 117.981 119.950 -0.382 0.000 2.724 24 F HA 0.379 4.905 4.527 -0.001 0.000 0.306 24 F C 1.682 177.363 175.800 -0.199 0.000 1.100 24 F CA 0.459 58.205 58.000 -0.423 0.000 1.255 24 F CB 1.117 39.518 39.000 -0.998 0.000 1.072 24 F HN 0.138 nan 8.300 nan 0.000 0.589 25 G N 0.573 109.378 108.800 0.009 0.000 2.176 25 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.253 25 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.253 25 G C 0.196 175.158 174.900 0.104 0.000 0.979 25 G CA 0.084 45.210 45.100 0.043 0.000 0.641 25 G HN 0.781 nan 8.290 nan 0.000 0.530 26 A N -0.826 122.106 122.820 0.187 0.000 2.593 26 A HA 0.739 5.058 4.320 -0.001 0.000 0.290 26 A C -0.365 177.463 177.584 0.406 0.000 1.126 26 A CA -0.465 51.717 52.037 0.241 0.000 0.695 26 A CB 1.001 20.123 19.000 0.204 0.000 1.290 26 A HN 0.174 nan 8.150 nan 0.000 0.414 27 E N 1.697 122.047 120.200 0.249 0.000 2.384 27 E HA 0.273 4.623 4.350 -0.001 0.000 0.266 27 E C -2.195 174.429 176.600 0.040 0.000 1.012 27 E CA -1.105 55.390 56.400 0.159 0.000 0.901 27 E CB 0.324 30.063 29.700 0.064 0.000 0.967 27 E HN 0.365 nan 8.360 nan 0.000 0.435 28 P HA 0.118 nan 4.420 nan 0.000 0.275 28 P C 0.096 177.200 177.300 -0.328 0.000 1.228 28 P CA 0.037 62.654 63.100 -0.804 0.000 0.786 28 P CB 1.032 32.163 31.700 -0.948 0.000 0.927 29 E N 0.559 120.603 120.200 -0.261 0.000 2.166 29 E HA 0.119 4.469 4.350 -0.001 0.000 0.192 29 E C 0.269 176.799 176.600 -0.117 0.000 0.967 29 E CA 0.371 56.692 56.400 -0.132 0.000 0.840 29 E CB 0.140 29.788 29.700 -0.087 0.000 0.795 29 E HN 0.405 nan 8.360 nan 0.000 0.470 30 L N -0.009 121.147 121.223 -0.113 0.000 2.333 30 L HA 0.691 5.031 4.340 -0.001 0.000 0.269 30 L C -0.675 176.180 176.870 -0.026 0.000 1.010 30 L CA -1.076 53.725 54.840 -0.066 0.000 0.818 30 L CB 1.987 43.994 42.059 -0.087 0.000 1.306 30 L HN -0.134 nan 8.230 nan 0.000 0.430 31 A N 2.135 124.951 122.820 -0.007 0.000 2.530 31 A HA 0.656 4.975 4.320 -0.001 0.000 0.279 31 A C -0.776 176.827 177.584 0.031 0.000 1.109 31 A CA -0.490 51.552 52.037 0.009 0.000 0.763 31 A CB 1.408 20.395 19.000 -0.020 0.000 1.257 31 A HN 0.536 nan 8.150 nan 0.000 0.424 32 V N 0.560 120.516 119.914 0.070 0.000 3.204 32 V HA 1.039 5.158 4.120 -0.001 0.000 0.316 32 V C -0.239 175.882 176.094 0.046 0.000 1.160 32 V CA -0.202 62.137 62.300 0.065 0.000 1.044 32 V CB 1.884 33.769 31.823 0.103 0.000 1.136 32 V HN 1.911 nan 8.190 nan 0.000 0.455 33 S N 0.496 116.222 115.700 0.043 0.000 2.570 33 S HA 0.811 5.281 4.470 -0.001 0.000 0.286 33 S C -0.799 173.819 174.600 0.030 0.000 1.143 33 S CA -0.077 58.141 58.200 0.031 0.000 0.921 33 S CB 0.746 63.958 63.200 0.020 0.000 1.108 33 S HN 2.403 nan 8.310 nan 0.000 0.456 34 A N 3.756 126.593 122.820 0.027 0.000 2.330 34 A HA 0.958 5.277 4.320 -0.001 0.000 0.313 34 A C -2.973 174.617 177.584 0.010 0.000 1.124 34 A CA -2.006 50.045 52.037 0.023 0.000 0.774 34 A CB 1.028 20.048 19.000 0.033 0.000 1.198 34 A HN 0.595 nan 8.150 nan 0.000 0.465 35 P HA 0.450 nan 4.420 nan 0.000 0.278 35 P C 0.441 177.738 177.300 -0.006 0.000 1.258 35 P CA -0.002 63.097 63.100 -0.001 0.000 0.811 35 P CB 1.307 33.010 31.700 0.004 0.000 1.063 36 G N 0.612 109.400 108.800 -0.021 0.000 2.583 36 G HA2 0.709 4.669 3.960 -0.001 0.000 0.280 36 G HA3 0.709 4.669 3.960 -0.001 0.000 0.280 36 G C -0.705 174.185 174.900 -0.016 0.000 1.376 36 G CA -0.719 44.365 45.100 -0.026 0.000 1.043 36 G HN 0.728 nan 8.290 nan 0.000 0.538 37 R N -2.676 117.814 120.500 -0.016 0.000 2.663 37 R HA 0.621 4.961 4.340 -0.001 0.000 0.267 37 R C -2.095 174.201 176.300 -0.005 0.000 1.038 37 R CA -0.833 55.265 56.100 -0.002 0.000 0.886 37 R CB 1.525 31.838 30.300 0.022 0.000 1.249 37 R HN 0.691 nan 8.270 nan 0.000 0.463 38 V N 1.906 121.821 119.914 0.001 0.000 2.495 38 V HA 0.472 4.591 4.120 -0.001 0.000 0.298 38 V C -0.769 175.342 176.094 0.029 0.000 1.031 38 V CA -0.912 61.394 62.300 0.010 0.000 0.871 38 V CB 1.736 33.562 31.823 0.006 0.000 0.988 38 V HN 0.888 nan 8.190 nan 0.000 0.432 39 N N 5.461 124.182 118.700 0.036 0.000 2.406 39 N HA 0.266 5.005 4.740 -0.001 0.000 0.251 39 N C 1.072 176.620 175.510 0.063 0.000 1.069 39 N CA -0.489 52.588 53.050 0.044 0.000 0.947 39 N CB 0.891 39.401 38.487 0.037 0.000 1.111 39 N HN 0.750 nan 8.380 nan 0.000 0.497 40 L N 3.425 124.702 121.223 0.090 0.000 2.017 40 L HA 0.039 4.379 4.340 -0.001 0.000 0.208 40 L C 0.988 177.936 176.870 0.130 0.000 1.073 40 L CA 1.282 56.219 54.840 0.161 0.000 0.745 40 L CB -0.145 42.066 42.059 0.254 0.000 0.894 40 L HN 0.652 nan 8.230 nan 0.000 0.432 41 I N -2.638 117.980 120.570 0.080 0.000 3.021 41 I HA 0.436 4.606 4.170 -0.001 0.000 0.305 41 I C -0.813 175.299 176.117 -0.009 0.000 1.434 41 I CA -0.062 61.238 61.300 0.000 0.000 0.969 41 I CB 2.289 40.228 38.000 -0.101 0.000 1.328 41 I HN 0.091 nan 8.210 nan 0.000 0.486 42 G N 3.489 112.268 108.800 -0.035 0.000 2.580 42 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.204 42 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.204 42 G C -0.819 174.053 174.900 -0.046 0.000 1.107 42 G CA -0.417 44.648 45.100 -0.058 0.000 0.881 42 G HN 0.619 nan 8.290 nan 0.000 0.497 43 E N 0.532 120.735 120.200 0.005 0.000 2.283 43 E HA 0.576 4.926 4.350 -0.001 0.000 0.278 43 E C 1.243 177.874 176.600 0.052 0.000 1.027 43 E CA -0.249 56.178 56.400 0.044 0.000 0.843 43 E CB 0.199 29.981 29.700 0.137 0.000 1.062 43 E HN 0.435 nan 8.360 nan 0.000 0.401 44 H N 1.182 120.155 119.070 -0.161 0.000 2.899 44 H HA -0.179 4.377 4.556 -0.001 0.000 0.282 44 H C 0.767 175.736 175.328 -0.597 0.000 1.198 44 H CA 1.150 56.965 56.048 -0.388 0.000 1.140 44 H CB -1.751 27.696 29.762 -0.524 0.000 1.317 44 H HN 0.595 nan 8.280 nan 0.000 0.375 45 T N -4.373 109.942 114.554 -0.398 0.000 3.042 45 T HA -0.047 4.303 4.350 -0.001 0.000 0.245 45 T C 1.532 176.004 174.700 -0.380 0.000 1.029 45 T CA 0.523 62.404 62.100 -0.364 0.000 1.120 45 T CB 0.514 69.239 68.868 -0.238 0.000 0.917 45 T HN 0.099 nan 8.240 nan 0.000 0.467 46 D N 2.383 122.600 120.400 -0.305 0.000 2.973 46 D HA -0.237 4.403 4.640 -0.001 0.000 0.203 46 D C 1.364 177.644 176.300 -0.034 0.000 1.096 46 D CA 2.340 56.264 54.000 -0.127 0.000 0.876 46 D CB -0.512 40.305 40.800 0.028 0.000 0.979 46 D HN 0.808 nan 8.370 nan 0.000 0.495 47 Y N -1.355 118.984 120.300 0.064 0.000 2.470 47 Y HA 0.384 4.934 4.550 -0.001 0.000 0.302 47 Y C 0.992 176.936 175.900 0.074 0.000 1.194 47 Y CA -0.167 57.994 58.100 0.101 0.000 1.271 47 Y CB -0.219 38.339 38.460 0.163 0.000 1.092 47 Y HN -0.146 nan 8.280 nan 0.000 0.513 48 N N 0.987 119.624 118.700 -0.106 0.000 2.194 48 N HA -0.002 4.738 4.740 -0.001 0.000 0.231 48 N C -0.396 175.081 175.510 -0.056 0.000 1.247 48 N CA 0.227 53.239 53.050 -0.064 0.000 0.884 48 N CB 0.356 38.744 38.487 -0.164 0.000 1.146 48 N HN 0.408 nan 8.380 nan 0.000 0.516 49 Q N -0.591 119.184 119.800 -0.042 0.000 2.478 49 Q HA -0.133 4.207 4.340 -0.001 0.000 0.286 49 Q C 0.371 176.326 176.000 -0.074 0.000 1.299 49 Q CA 0.898 56.677 55.803 -0.041 0.000 0.826 49 Q CB -2.081 26.645 28.738 -0.019 0.000 1.199 49 Q HN 0.399 nan 8.270 nan 0.000 0.451 50 G N -0.107 108.627 108.800 -0.110 0.000 2.642 50 G HA2 0.721 4.680 3.960 -0.001 0.000 0.291 50 G HA3 0.721 4.680 3.960 -0.001 0.000 0.291 50 G C -0.008 174.824 174.900 -0.113 0.000 1.345 50 G CA -0.960 44.066 45.100 -0.123 0.000 1.043 50 G HN 0.087 nan 8.290 nan 0.000 0.528 51 L N -0.601 120.556 121.223 -0.110 0.000 2.375 51 L HA 0.736 5.075 4.340 -0.001 0.000 0.268 51 L C 0.158 176.972 176.870 -0.093 0.000 1.058 51 L CA -0.986 53.796 54.840 -0.095 0.000 0.803 51 L CB 1.624 43.637 42.059 -0.077 0.000 1.212 51 L HN 0.453 nan 8.230 nan 0.000 0.451 52 V N 0.346 120.214 119.914 -0.077 0.000 3.049 52 V HA 0.664 4.784 4.120 -0.001 0.000 0.309 52 V C -1.269 174.809 176.094 -0.027 0.000 1.148 52 V CA -0.797 61.470 62.300 -0.054 0.000 0.990 52 V CB 2.214 34.003 31.823 -0.057 0.000 1.039 52 V HN 0.610 nan 8.190 nan 0.000 0.430 53 L N 4.507 125.735 121.223 0.007 0.000 2.475 53 L HA 0.747 5.086 4.340 -0.001 0.000 0.253 53 L C -2.814 174.087 176.870 0.051 0.000 1.483 53 L CA -1.283 53.581 54.840 0.039 0.000 0.869 53 L CB 1.287 43.400 42.059 0.090 0.000 1.086 53 L HN 0.631 nan 8.230 nan 0.000 0.514 57 L N 0.009 121.229 121.223 -0.006 0.000 2.299 57 L HA 0.609 4.949 4.340 -0.001 0.000 0.268 57 L C 1.083 177.949 176.870 -0.007 0.000 1.012 57 L CA -0.719 54.113 54.840 -0.014 0.000 0.816 57 L CB 1.120 43.150 42.059 -0.048 0.000 1.355 57 L HN 0.913 nan 8.230 nan 0.000 0.457 58 E N 0.065 120.263 120.200 -0.002 0.000 2.435 58 E HA 0.130 4.480 4.350 -0.001 0.000 0.195 58 E C 0.132 176.733 176.600 0.002 0.000 1.029 58 E CA 0.097 56.502 56.400 0.009 0.000 0.865 58 E CB 0.197 29.913 29.700 0.025 0.000 0.833 58 E HN 0.304 nan 8.360 nan 0.000 0.510 62 V N 3.991 123.905 119.914 0.001 0.000 2.417 62 V HA 0.655 4.774 4.120 -0.001 0.000 0.291 62 V C -0.571 175.522 176.094 -0.002 0.000 1.024 62 V CA -0.700 61.604 62.300 0.006 0.000 0.861 62 V CB 1.608 33.437 31.823 0.009 0.000 0.985 62 V HN 0.728 nan 8.190 nan 0.000 0.436 63 L N 5.713 126.932 121.223 -0.007 0.000 2.341 63 L HA 0.735 5.075 4.340 -0.001 0.000 0.278 63 L C -0.621 176.224 176.870 -0.041 0.000 1.005 63 L CA -0.093 54.713 54.840 -0.056 0.000 0.818 63 L CB 2.078 44.058 42.059 -0.132 0.000 1.259 63 L HN 0.437 nan 8.230 nan 0.000 0.418 64 V N 2.900 122.779 119.914 -0.058 0.000 2.709 64 V HA 1.005 5.125 4.120 -0.001 0.000 0.308 64 V C 0.108 176.087 176.094 -0.191 0.000 1.062 64 V CA -0.173 62.073 62.300 -0.090 0.000 0.901 64 V CB 1.417 33.191 31.823 -0.081 0.000 1.003 64 V HN 0.888 nan 8.190 nan 0.000 0.425 65 G N 2.685 111.332 108.800 -0.254 0.000 2.427 65 G HA2 0.679 4.638 3.960 -0.001 0.000 0.306 65 G HA3 0.679 4.638 3.960 -0.001 0.000 0.306 65 G C -1.371 173.467 174.900 -0.104 0.000 1.280 65 G CA -0.219 44.710 45.100 -0.285 0.000 0.837 65 G HN 0.754 nan 8.290 nan 0.000 0.482 66 S N 0.740 116.500 115.700 0.100 0.000 2.556 66 S HA 0.781 5.251 4.470 -0.001 0.000 0.271 66 S C -3.038 171.663 174.600 0.168 0.000 1.135 66 S CA -0.899 57.356 58.200 0.092 0.000 0.858 66 S CB 2.753 65.984 63.200 0.051 0.000 1.114 66 S HN 0.638 nan 8.310 nan 0.000 0.468 67 P HA 0.334 nan 4.420 nan 0.000 0.271 67 P C -1.030 176.320 177.300 0.084 0.000 1.244 67 P CA -0.378 62.779 63.100 0.096 0.000 0.793 67 P CB 0.410 32.116 31.700 0.010 0.000 0.984 68 R N 0.434 120.980 120.500 0.076 0.000 2.538 68 R HA 0.240 4.579 4.340 -0.001 0.000 0.292 68 R C 1.091 177.405 176.300 0.022 0.000 1.008 68 R CA -0.713 55.408 56.100 0.035 0.000 0.896 68 R CB 1.819 32.124 30.300 0.008 0.000 1.187 68 R HN 0.344 nan 8.270 nan 0.000 0.440 69 K N 0.806 121.215 120.400 0.015 0.000 2.211 69 K HA -0.176 4.144 4.320 -0.001 0.000 0.203 69 K C 1.132 177.735 176.600 0.005 0.000 1.050 69 K CA 1.174 57.467 56.287 0.010 0.000 0.945 69 K CB 0.131 32.637 32.500 0.010 0.000 0.732 69 K HN 0.525 nan 8.250 nan 0.000 0.451 70 D N 0.548 120.948 120.400 0.001 0.000 2.126 70 D HA -0.192 4.447 4.640 -0.001 0.000 0.190 70 D C 1.234 177.526 176.300 -0.014 0.000 1.001 70 D CA 2.352 56.347 54.000 -0.008 0.000 0.841 70 D CB -0.151 40.639 40.800 -0.018 0.000 0.949 70 D HN 0.401 nan 8.370 nan 0.000 0.446 71 G N -0.943 107.845 108.800 -0.019 0.000 2.138 71 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.193 71 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.193 71 G C 0.048 174.916 174.900 -0.054 0.000 0.998 71 G CA 0.251 45.339 45.100 -0.020 0.000 0.668 71 G HN 0.436 nan 8.290 nan 0.000 0.516 72 L N 0.114 121.277 121.223 -0.101 0.000 2.323 72 L HA 0.777 5.116 4.340 -0.001 0.000 0.265 72 L C -0.001 176.652 176.870 -0.362 0.000 1.012 72 L CA -1.401 53.329 54.840 -0.184 0.000 0.820 72 L CB 2.474 44.447 42.059 -0.144 0.000 1.334 72 L HN -0.073 nan 8.230 nan 0.000 0.427 73 V N 1.530 121.081 119.914 -0.605 0.000 2.370 73 V HA 0.465 4.584 4.120 -0.001 0.000 0.283 73 V C -0.173 175.420 176.094 -0.834 0.000 1.023 73 V CA -0.349 61.338 62.300 -1.021 0.000 0.857 73 V CB 1.366 32.216 31.823 -1.621 0.000 0.985 73 V HN 0.725 nan 8.190 nan 0.000 0.443 74 S N 7.093 122.460 115.700 -0.556 0.000 2.733 74 S HA 0.795 5.264 4.470 -0.001 0.000 0.294 74 S C -1.125 173.472 174.600 -0.005 0.000 1.149 74 S CA -0.619 57.454 58.200 -0.213 0.000 1.034 74 S CB 0.852 64.040 63.200 -0.020 0.000 1.015 74 S HN 0.497 nan 8.310 nan 0.000 0.486 75 L N 2.963 124.243 121.223 0.095 0.000 2.256 75 L HA 0.870 5.210 4.340 -0.001 0.000 0.261 75 L C -1.093 175.958 176.870 0.303 0.000 1.022 75 L CA -1.331 53.667 54.840 0.265 0.000 0.828 75 L CB 1.700 43.966 42.059 0.346 0.000 1.374 75 L HN 0.658 nan 8.230 nan 0.000 0.436 76 L N -0.165 121.215 121.223 0.261 0.000 2.472 76 L HA 0.666 5.006 4.340 -0.001 0.000 0.260 76 L C -1.161 175.677 176.870 -0.055 0.000 0.963 76 L CA 0.208 55.115 54.840 0.112 0.000 0.829 76 L CB 2.514 44.583 42.059 0.016 0.000 1.348 76 L HN 0.578 nan 8.230 nan 0.000 0.408 77 T N 1.368 115.761 114.554 -0.269 0.000 2.791 77 T HA 0.307 4.656 4.350 -0.001 0.000 0.288 77 T C 0.888 175.432 174.700 -0.261 0.000 0.999 77 T CA 0.226 62.063 62.100 -0.438 0.000 0.952 77 T CB 1.157 69.448 68.868 -0.961 0.000 0.938 77 T HN 0.784 nan 8.240 nan 0.000 0.444 78 T N -0.116 114.340 114.554 -0.162 0.000 3.160 78 T HA 0.048 4.397 4.350 -0.001 0.000 0.257 78 T C 0.747 175.379 174.700 -0.113 0.000 1.147 78 T CA -0.277 61.760 62.100 -0.105 0.000 1.064 78 T CB -0.262 68.574 68.868 -0.054 0.000 0.949 78 T HN 0.388 nan 8.240 nan 0.000 0.526 79 S N 1.716 117.313 115.700 -0.172 0.000 2.528 79 S HA 0.239 4.708 4.470 -0.001 0.000 0.277 79 S C 0.737 175.268 174.600 -0.115 0.000 1.297 79 S CA -0.660 57.456 58.200 -0.139 0.000 1.052 79 S CB 1.451 64.554 63.200 -0.162 0.000 0.917 79 S HN 0.489 nan 8.310 nan 0.000 0.492 80 E N 2.218 122.381 120.200 -0.063 0.000 2.371 80 E HA 0.022 4.371 4.350 -0.001 0.000 0.194 80 E C 2.009 178.595 176.600 -0.023 0.000 1.012 80 E CA 0.246 56.624 56.400 -0.037 0.000 0.860 80 E CB -0.060 29.629 29.700 -0.017 0.000 0.811 80 E HN 0.838 nan 8.360 nan 0.000 0.502 81 G N 1.088 109.872 108.800 -0.027 0.000 2.534 81 G HA2 0.017 3.976 3.960 -0.001 0.000 0.217 81 G HA3 0.017 3.976 3.960 -0.001 0.000 0.217 81 G C 0.730 175.636 174.900 0.011 0.000 1.128 81 G CA 0.442 45.541 45.100 -0.003 0.000 0.784 81 G HN 0.293 nan 8.290 nan 0.000 0.542 82 A N 0.070 122.872 122.820 -0.029 0.000 2.325 82 A HA 0.430 4.750 4.320 -0.001 0.000 0.260 82 A C -0.149 177.512 177.584 0.128 0.000 1.133 82 A CA -0.157 51.883 52.037 0.005 0.000 0.801 82 A CB 0.169 19.005 19.000 -0.273 0.000 1.092 82 A HN 0.190 nan 8.150 nan 0.000 0.504 83 D N -0.164 120.423 120.400 0.312 0.000 2.210 83 D HA 0.339 4.979 4.640 -0.001 0.000 0.249 83 D C -0.232 176.281 176.300 0.355 0.000 1.078 83 D CA 0.049 54.238 54.000 0.314 0.000 0.875 83 D CB 0.606 41.624 40.800 0.364 0.000 1.175 83 D HN 0.452 nan 8.370 nan 0.000 0.440 84 E N 2.865 123.190 120.200 0.208 0.000 2.373 84 E HA 0.223 4.572 4.350 -0.001 0.000 0.267 84 E C -1.833 174.864 176.600 0.161 0.000 1.032 84 E CA -1.355 55.154 56.400 0.180 0.000 0.889 84 E CB 0.674 30.434 29.700 0.101 0.000 0.984 84 E HN 0.370 nan 8.360 nan 0.000 0.425 85 P HA 0.065 nan 4.420 nan 0.000 0.279 85 P C -0.221 177.306 177.300 0.379 0.000 1.276 85 P CA -0.256 62.961 63.100 0.195 0.000 0.801 85 P CB 0.683 32.460 31.700 0.130 0.000 1.127 86 Q N -0.880 119.083 119.800 0.272 0.000 2.425 86 Q HA 0.057 4.396 4.340 -0.001 0.000 0.204 86 Q C 0.228 176.456 176.000 0.380 0.000 0.933 86 Q CA 0.580 56.534 55.803 0.251 0.000 0.939 86 Q CB 0.227 28.987 28.738 0.038 0.000 1.044 86 Q HN 0.336 nan 8.270 nan 0.000 0.513 87 R N -0.359 120.361 120.500 0.368 0.000 2.854 87 R HA 0.696 5.035 4.340 -0.001 0.000 0.271 87 R C -1.563 174.902 176.300 0.275 0.000 0.996 87 R CA -0.892 55.399 56.100 0.319 0.000 0.961 87 R CB 1.759 32.130 30.300 0.118 0.000 1.182 87 R HN -0.084 nan 8.270 nan 0.000 0.479 88 L N 0.937 122.288 121.223 0.214 0.000 2.591 88 L HA 0.316 4.655 4.340 -0.001 0.000 0.257 88 L C -1.964 174.946 176.870 0.067 0.000 0.935 88 L CA -0.306 54.593 54.840 0.099 0.000 0.873 88 L CB 2.492 44.538 42.059 -0.022 0.000 1.397 88 L HN 0.615 nan 8.230 nan 0.000 0.414 89 Q N 4.136 123.962 119.800 0.043 0.000 2.347 89 Q HA 0.836 5.175 4.340 -0.001 0.000 0.271 89 Q C -1.538 174.476 176.000 0.023 0.000 1.064 89 Q CA -0.298 55.462 55.803 -0.071 0.000 0.800 89 Q CB 2.536 31.238 28.738 -0.061 0.000 1.304 89 Q HN 0.471 nan 8.270 nan 0.000 0.438 90 F N -1.467 118.433 119.950 -0.084 0.000 2.678 90 F HA 0.830 5.357 4.527 -0.001 0.000 0.308 90 F C -3.172 172.578 175.800 -0.082 0.000 1.118 90 F CA -2.759 55.195 58.000 -0.077 0.000 0.959 90 F CB 0.920 39.872 39.000 -0.080 0.000 1.305 90 F HN 0.232 nan 8.300 nan 0.000 0.443 91 P HA 0.333 nan 4.420 nan 0.000 0.284 91 P C -0.230 177.197 177.300 0.212 0.000 1.253 91 P CA -0.334 62.822 63.100 0.093 0.000 0.800 91 P CB 1.308 33.049 31.700 0.067 0.000 0.961 92 L N 3.860 125.144 121.223 0.102 0.000 2.516 92 L HA 0.069 4.408 4.340 -0.001 0.000 0.288 92 L C -1.558 175.382 176.870 0.116 0.000 1.246 92 L CA -1.042 53.876 54.840 0.130 0.000 0.844 92 L CB -0.564 41.538 42.059 0.072 0.000 1.106 92 L HN 0.305 nan 8.230 nan 0.000 0.509 93 P HA 0.354 nan 4.420 nan 0.000 0.278 93 P C -0.834 176.501 177.300 0.058 0.000 1.266 93 P CA -0.402 62.739 63.100 0.069 0.000 0.807 93 P CB 1.359 33.091 31.700 0.053 0.000 1.094 94 T N -0.699 113.883 114.554 0.046 0.000 2.865 94 T HA 0.468 4.817 4.350 -0.001 0.000 0.294 94 T C 1.215 175.938 174.700 0.038 0.000 1.119 94 T CA 0.005 62.130 62.100 0.040 0.000 1.007 94 T CB 1.369 70.258 68.868 0.034 0.000 1.225 94 T HN 0.287 nan 8.240 nan 0.000 0.515 95 A N 0.173 123.014 122.820 0.035 0.000 2.076 95 A HA 0.034 4.354 4.320 -0.001 0.000 0.220 95 A C 2.247 179.848 177.584 0.029 0.000 1.160 95 A CA 2.413 54.470 52.037 0.033 0.000 0.653 95 A CB -1.163 17.855 19.000 0.029 0.000 0.801 95 A HN 0.877 nan 8.150 nan 0.000 0.455 96 Q N 0.265 120.081 119.800 0.026 0.000 2.042 96 Q HA 0.111 4.450 4.340 -0.001 0.000 0.194 96 Q C 1.549 177.562 176.000 0.021 0.000 0.978 96 Q CA 1.047 56.863 55.803 0.021 0.000 0.828 96 Q CB -0.490 28.259 28.738 0.018 0.000 0.901 96 Q HN 0.877 nan 8.270 nan 0.000 0.461 97 R N 0.893 121.407 120.500 0.023 0.000 2.221 97 R HA 0.535 4.875 4.340 -0.001 0.000 0.327 97 R C -1.337 174.981 176.300 0.029 0.000 1.033 97 R CA 0.054 56.167 56.100 0.021 0.000 0.887 97 R CB 1.198 31.510 30.300 0.020 0.000 1.057 97 R HN 0.232 nan 8.270 nan 0.000 0.455 98 S N 5.568 121.284 115.700 0.026 0.000 2.530 98 S HA 0.279 4.749 4.470 -0.001 0.000 0.322 98 S C 0.208 174.827 174.600 0.033 0.000 1.085 98 S CA -0.879 57.344 58.200 0.038 0.000 1.096 98 S CB 0.972 64.205 63.200 0.056 0.000 0.988 98 S HN 0.548 nan 8.310 nan 0.000 0.466 99 L N 2.493 123.734 121.223 0.029 0.000 2.832 99 L HA -0.149 4.190 4.340 -0.001 0.000 0.334 99 L C 0.732 177.623 176.870 0.034 0.000 1.254 99 L CA 0.828 55.670 54.840 0.003 0.000 0.844 99 L CB 0.045 42.085 42.059 -0.031 0.000 1.090 99 L HN 0.684 nan 8.230 nan 0.000 0.550 100 E N 4.163 124.310 120.200 -0.089 0.000 2.248 100 E HA 0.389 4.738 4.350 -0.001 0.000 0.267 100 E C -2.408 174.038 176.600 -0.257 0.000 0.877 100 E CA -2.077 54.199 56.400 -0.206 0.000 0.759 100 E CB 1.784 31.382 29.700 -0.171 0.000 1.182 100 E HN 0.236 nan 8.360 nan 0.000 0.418 101 P HA 0.120 nan 4.420 nan 0.000 0.264 101 P C -0.469 176.691 177.300 -0.233 0.000 1.229 101 P CA 0.167 63.067 63.100 -0.333 0.000 0.780 101 P CB 1.006 32.450 31.700 -0.427 0.000 0.808 102 G N 1.970 110.648 108.800 -0.204 0.000 3.286 102 G HA2 0.554 4.513 3.960 -0.001 0.000 0.166 102 G HA3 0.554 4.513 3.960 -0.001 0.000 0.166 102 G C -1.089 173.711 174.900 -0.166 0.000 1.155 102 G CA -0.296 44.700 45.100 -0.175 0.000 0.871 102 G HN 0.361 nan 8.290 nan 0.000 0.637 103 T N 2.052 116.511 114.554 -0.158 0.000 2.881 103 T HA 0.599 4.949 4.350 -0.001 0.000 0.290 103 T C -2.628 171.960 174.700 -0.186 0.000 1.000 103 T CA -0.551 61.460 62.100 -0.148 0.000 0.978 103 T CB 1.900 70.714 68.868 -0.090 0.000 0.997 103 T HN 0.357 nan 8.240 nan 0.000 0.443 104 P HA 0.283 nan 4.420 nan 0.000 0.271 104 P C 0.473 177.563 177.300 -0.351 0.000 1.216 104 P CA -0.427 62.490 63.100 -0.304 0.000 0.776 104 P CB 1.011 32.412 31.700 -0.498 0.000 0.881 105 R N 2.390 122.808 120.500 -0.137 0.000 2.105 105 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 105 R C 2.278 178.604 176.300 0.044 0.000 1.135 105 R CA 1.888 57.953 56.100 -0.060 0.000 0.967 105 R CB -0.742 29.570 30.300 0.020 0.000 0.861 105 R HN 0.684 nan 8.270 nan 0.000 0.442 106 W N 1.441 122.825 121.300 0.140 0.000 2.304 106 W HA -0.184 4.476 4.660 -0.001 0.000 0.315 106 W C 1.804 178.478 176.519 0.259 0.000 1.233 106 W CA 0.901 58.392 57.345 0.244 0.000 1.261 106 W CB -1.022 28.543 29.460 0.175 0.000 1.150 106 W HN 0.119 nan 8.180 nan 0.000 0.494 107 A N 2.091 124.682 122.820 -0.381 0.000 2.139 107 A HA -0.264 4.055 4.320 -0.001 0.000 0.221 107 A C 1.797 179.324 177.584 -0.095 0.000 1.159 107 A CA 1.925 53.743 52.037 -0.365 0.000 0.662 107 A CB -0.995 17.587 19.000 -0.696 0.000 0.796 107 A HN 0.427 nan 8.150 nan 0.000 0.463 108 N N -0.885 117.747 118.700 -0.114 0.000 2.205 108 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 108 N C 1.343 176.778 175.510 -0.125 0.000 1.015 108 N CA 1.665 54.633 53.050 -0.137 0.000 0.862 108 N CB -0.544 37.799 38.487 -0.240 0.000 0.986 108 N HN 0.734 nan 8.380 nan 0.000 0.429 109 Y N 0.528 120.917 120.300 0.147 0.000 2.133 109 Y HA -0.078 4.472 4.550 -0.001 0.000 0.287 109 Y C 2.503 178.479 175.900 0.127 0.000 1.134 109 Y CA 0.656 58.847 58.100 0.152 0.000 1.133 109 Y CB -0.673 37.894 38.460 0.178 0.000 0.987 109 Y HN -0.186 nan 8.280 nan 0.000 0.502 110 V N 0.609 120.715 119.914 0.318 0.000 2.261 110 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 110 V C 2.222 178.413 176.094 0.162 0.000 1.047 110 V CA 1.911 64.378 62.300 0.279 0.000 1.015 110 V CB -0.610 31.438 31.823 0.374 0.000 0.642 110 V HN 0.377 nan 8.190 nan 0.000 0.446 111 K N 0.196 120.627 120.400 0.052 0.000 2.034 111 K HA -0.208 4.112 4.320 -0.001 0.000 0.214 111 K C 2.234 178.561 176.600 -0.455 0.000 1.051 111 K CA 1.797 57.996 56.287 -0.147 0.000 0.931 111 K CB -1.001 31.371 32.500 -0.213 0.000 0.715 111 K HN 0.561 nan 8.250 nan 0.000 0.446 112 G N 1.586 110.009 108.800 -0.628 0.000 2.628 112 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 112 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 112 G C 1.592 176.237 174.900 -0.424 0.000 1.240 112 G CA 1.539 46.067 45.100 -0.953 0.000 0.792 112 G HN 0.155 nan 8.290 nan 0.000 0.593 113 V N 1.247 121.140 119.914 -0.034 0.000 2.636 113 V HA -0.217 3.903 4.120 -0.001 0.000 0.258 113 V C 2.683 178.822 176.094 0.075 0.000 1.092 113 V CA 1.695 64.082 62.300 0.145 0.000 1.110 113 V CB -0.441 31.524 31.823 0.237 0.000 0.685 113 V HN 0.437 nan 8.190 nan 0.000 0.481 114 I N -0.606 119.950 120.570 -0.022 0.000 2.339 114 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 114 I C 2.539 178.618 176.117 -0.063 0.000 1.096 114 I CA 1.273 62.587 61.300 0.024 0.000 1.408 114 I CB -0.363 37.719 38.000 0.137 0.000 1.092 114 I HN 0.288 nan 8.210 nan 0.000 0.423 115 Q N 0.739 120.340 119.800 -0.333 0.000 2.291 115 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 115 Q C 1.586 177.353 176.000 -0.390 0.000 0.976 115 Q CA 1.937 57.461 55.803 -0.465 0.000 0.875 115 Q CB -0.136 28.108 28.738 -0.824 0.000 0.927 115 Q HN 0.627 nan 8.270 nan 0.000 0.450 116 Y N -2.566 117.725 120.300 -0.015 0.000 2.535 116 Y HA 0.106 4.656 4.550 -0.001 0.000 0.266 116 Y C 0.005 175.975 175.900 0.116 0.000 1.088 116 Y CA -0.792 57.337 58.100 0.048 0.000 1.285 116 Y CB 0.165 38.650 38.460 0.041 0.000 1.166 116 Y HN -0.065 nan 8.280 nan 0.000 0.525 117 Y N 5.033 125.394 120.300 0.102 0.000 3.121 117 Y HA -0.171 4.378 4.550 -0.001 0.000 0.357 117 Y C -1.490 174.437 175.900 0.045 0.000 1.250 117 Y CA -1.817 56.279 58.100 -0.005 0.000 1.594 117 Y CB 0.480 38.849 38.460 -0.151 0.000 1.145 117 Y HN 0.034 nan 8.280 nan 0.000 0.604 118 P HA -0.074 nan 4.420 nan 0.000 0.212 118 P C 0.132 177.281 177.300 -0.253 0.000 1.180 118 P CA 1.861 64.809 63.100 -0.253 0.000 0.906 118 P CB -0.209 31.331 31.700 -0.266 0.000 0.782 119 A N -0.108 122.431 122.820 -0.468 0.000 2.256 119 A HA 0.566 4.886 4.320 -0.001 0.000 0.276 119 A C 0.341 177.927 177.584 0.003 0.000 1.259 119 A CA 0.511 52.431 52.037 -0.194 0.000 0.813 119 A CB -0.558 18.341 19.000 -0.169 0.000 1.200 119 A HN 0.456 nan 8.150 nan 0.000 0.506 120 A N -1.438 121.407 122.820 0.041 0.000 2.549 120 A HA 0.632 4.952 4.320 -0.001 0.000 0.291 120 A C -3.147 174.460 177.584 0.038 0.000 1.034 120 A CA -0.743 51.333 52.037 0.065 0.000 0.655 120 A CB -0.140 18.891 19.000 0.052 0.000 1.299 120 A HN 0.772 nan 8.150 nan 0.000 0.427 121 P HA 0.626 nan 4.420 nan 0.000 0.292 121 P C -1.278 176.050 177.300 0.046 0.000 1.283 121 P CA -0.432 62.695 63.100 0.044 0.000 0.835 121 P CB 1.036 32.754 31.700 0.030 0.000 1.017 122 L N 5.403 126.665 121.223 0.063 0.000 2.264 122 L HA 0.435 4.774 4.340 -0.001 0.000 0.289 122 L C -2.030 174.879 176.870 0.066 0.000 1.044 122 L CA -2.001 52.870 54.840 0.052 0.000 0.807 122 L CB 0.126 42.229 42.059 0.074 0.000 1.192 122 L HN 0.317 nan 8.230 nan 0.000 0.425 123 P HA 0.354 nan 4.420 nan 0.000 0.312 123 P C -0.574 176.830 177.300 0.173 0.000 1.307 123 P CA -0.511 62.639 63.100 0.082 0.000 0.738 123 P CB 0.295 32.026 31.700 0.051 0.000 1.422 124 G N -1.524 107.362 108.800 0.143 0.000 2.454 124 G HA2 0.696 4.655 3.960 -0.001 0.000 0.329 124 G HA3 0.696 4.655 3.960 -0.001 0.000 0.329 124 G C -1.418 173.611 174.900 0.214 0.000 1.177 124 G CA -0.681 44.474 45.100 0.091 0.000 0.951 124 G HN 0.482 nan 8.290 nan 0.000 0.485 125 F N -1.342 118.588 119.950 -0.033 0.000 2.686 125 F HA 0.779 5.306 4.527 -0.001 0.000 0.311 125 F C -0.438 175.305 175.800 -0.095 0.000 1.128 125 F CA -1.377 56.623 58.000 0.001 0.000 0.946 125 F CB 1.527 40.640 39.000 0.188 0.000 1.336 125 F HN 0.356 nan 8.300 nan 0.000 0.457 126 S N 1.234 116.956 115.700 0.037 0.000 2.442 126 S HA 0.860 5.329 4.470 -0.001 0.000 0.297 126 S C -0.670 173.892 174.600 -0.064 0.000 1.131 126 S CA -0.379 57.585 58.200 -0.394 0.000 1.092 126 S CB 1.113 63.806 63.200 -0.846 0.000 0.998 126 S HN 1.006 nan 8.310 nan 0.000 0.478 127 A N 3.210 126.027 122.820 -0.004 0.000 2.488 127 A HA 0.738 5.058 4.320 -0.001 0.000 0.298 127 A C -1.175 176.608 177.584 0.332 0.000 1.044 127 A CA -0.573 51.554 52.037 0.151 0.000 0.693 127 A CB 1.218 20.259 19.000 0.069 0.000 1.272 127 A HN 0.578 nan 8.150 nan 0.000 0.402 128 V N 2.166 122.284 119.914 0.340 0.000 2.495 128 V HA 0.517 4.637 4.120 -0.001 0.000 0.298 128 V C -0.475 175.680 176.094 0.102 0.000 1.031 128 V CA -0.530 61.938 62.300 0.280 0.000 0.871 128 V CB 1.756 33.809 31.823 0.383 0.000 0.988 128 V HN 0.673 nan 8.190 nan 0.000 0.432 129 V N 5.925 125.860 119.914 0.035 0.000 2.304 129 V HA 0.397 4.517 4.120 -0.001 0.000 0.278 129 V C -0.068 175.996 176.094 -0.050 0.000 1.018 129 V CA -0.432 61.853 62.300 -0.025 0.000 0.814 129 V CB 1.537 33.325 31.823 -0.059 0.000 1.021 129 V HN 0.610 nan 8.190 nan 0.000 0.440 130 V N 3.820 123.721 119.914 -0.022 0.000 2.612 130 V HA 0.782 4.901 4.120 -0.001 0.000 0.301 130 V C 0.183 176.261 176.094 -0.027 0.000 1.046 130 V CA -0.054 62.233 62.300 -0.022 0.000 0.946 130 V CB 2.047 33.873 31.823 0.004 0.000 1.003 130 V HN 0.858 nan 8.190 nan 0.000 0.459 131 S N 1.327 117.010 115.700 -0.028 0.000 2.535 131 S HA 0.377 4.847 4.470 -0.001 0.000 0.272 131 S C 0.207 174.800 174.600 -0.012 0.000 1.149 131 S CA 0.057 58.241 58.200 -0.026 0.000 0.888 131 S CB 1.968 65.142 63.200 -0.045 0.000 1.110 131 S HN 0.874 nan 8.310 nan 0.000 0.463 132 S N 1.779 117.475 115.700 -0.006 0.000 2.554 132 S HA 0.277 4.747 4.470 -0.001 0.000 0.226 132 S C -0.000 174.590 174.600 -0.016 0.000 0.980 132 S CA -0.223 57.985 58.200 0.014 0.000 0.939 132 S CB 0.160 63.380 63.200 0.033 0.000 0.832 132 S HN 0.549 nan 8.310 nan 0.000 0.486 133 V N 4.798 124.686 119.914 -0.043 0.000 2.334 133 V HA 0.354 4.474 4.120 -0.001 0.000 0.267 133 V C -2.371 173.694 176.094 -0.048 0.000 1.040 133 V CA -2.229 60.025 62.300 -0.077 0.000 0.866 133 V CB 0.351 32.127 31.823 -0.078 0.000 1.019 133 V HN 0.212 nan 8.190 nan 0.000 0.468 134 P HA -0.046 nan 4.420 nan 0.000 0.261 134 P C -0.331 176.963 177.300 -0.009 0.000 1.165 134 P CA 0.263 63.368 63.100 0.009 0.000 0.759 134 P CB 0.464 32.190 31.700 0.043 0.000 0.772 135 L N 2.459 123.682 121.223 -0.001 0.000 2.360 135 L HA 0.269 4.608 4.340 -0.001 0.000 0.276 135 L C 1.633 178.514 176.870 0.018 0.000 1.121 135 L CA 0.384 55.222 54.840 -0.003 0.000 0.845 135 L CB -0.245 41.814 42.059 -0.000 0.000 1.143 135 L HN 0.840 nan 8.230 nan 0.000 0.452 136 G N 2.865 111.676 108.800 0.019 0.000 2.221 136 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.265 136 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.265 136 G C 0.693 175.620 174.900 0.045 0.000 1.041 136 G CA 0.219 45.345 45.100 0.044 0.000 0.807 136 G HN 0.999 nan 8.290 nan 0.000 0.502 137 G N -0.999 107.817 108.800 0.027 0.000 3.337 137 G HA2 0.552 4.512 3.960 -0.001 0.000 0.246 137 G HA3 0.552 4.512 3.960 -0.001 0.000 0.246 137 G C 1.514 176.429 174.900 0.025 0.000 1.131 137 G CA 1.347 46.463 45.100 0.026 0.000 0.773 137 G HN 1.897 nan 8.290 nan 0.000 0.544 138 G N 0.187 109.011 108.800 0.040 0.000 2.184 138 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.264 138 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.264 138 G C 0.905 175.818 174.900 0.022 0.000 0.975 138 G CA 0.475 45.604 45.100 0.049 0.000 0.642 138 G HN 0.514 nan 8.290 nan 0.000 0.536 139 L N 0.357 121.574 121.223 -0.010 0.000 2.872 139 L HA 0.438 4.777 4.340 -0.001 0.000 0.245 139 L C 1.334 178.186 176.870 -0.031 0.000 1.211 139 L CA 0.398 55.216 54.840 -0.037 0.000 1.013 139 L CB 0.116 42.115 42.059 -0.101 0.000 1.326 139 L HN 0.282 nan 8.230 nan 0.000 0.525 140 S N 0.660 116.354 115.700 -0.011 0.000 3.711 140 S HA -0.162 4.307 4.470 -0.001 0.000 0.374 140 S C 1.491 176.064 174.600 -0.045 0.000 0.969 140 S CA 0.546 58.738 58.200 -0.014 0.000 1.198 140 S CB -0.633 62.572 63.200 0.007 0.000 0.903 140 S HN 0.759 nan 8.310 nan 0.000 0.493 141 S N 0.266 115.928 115.700 -0.064 0.000 2.442 141 S HA -0.160 4.309 4.470 -0.001 0.000 0.236 141 S C 2.103 176.613 174.600 -0.149 0.000 1.007 141 S CA 1.183 59.328 58.200 -0.091 0.000 0.965 141 S CB -0.507 62.641 63.200 -0.087 0.000 0.773 141 S HN 1.077 nan 8.310 nan 0.000 0.504 142 S N 3.559 119.155 115.700 -0.174 0.000 2.344 142 S HA -0.035 4.434 4.470 -0.001 0.000 0.217 142 S C 2.190 176.700 174.600 -0.149 0.000 1.033 142 S CA 0.904 58.932 58.200 -0.287 0.000 1.017 142 S CB -1.274 61.819 63.200 -0.179 0.000 0.941 142 S HN 0.737 nan 8.310 nan 0.000 0.430 143 A N 1.474 124.269 122.820 -0.041 0.000 1.902 143 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 143 A C 2.469 180.056 177.584 0.006 0.000 1.181 143 A CA 2.113 54.158 52.037 0.015 0.000 0.623 143 A CB -1.503 17.518 19.000 0.034 0.000 0.818 143 A HN 0.593 nan 8.150 nan 0.000 0.443 144 S N -0.778 114.911 115.700 -0.017 0.000 2.359 144 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 144 S C 1.941 176.540 174.600 -0.001 0.000 1.035 144 S CA 1.724 59.918 58.200 -0.010 0.000 1.018 144 S CB -0.482 62.702 63.200 -0.027 0.000 0.876 144 S HN 0.518 nan 8.310 nan 0.000 0.448 145 L N 1.707 122.911 121.223 -0.032 0.000 1.994 145 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 145 L C 2.137 179.049 176.870 0.070 0.000 1.071 145 L CA 2.230 57.067 54.840 -0.005 0.000 0.745 145 L CB -1.117 40.897 42.059 -0.075 0.000 0.892 145 L HN 0.342 nan 8.230 nan 0.000 0.431 146 E N -0.888 119.364 120.200 0.086 0.000 2.038 146 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 146 E C 2.143 178.850 176.600 0.179 0.000 1.000 146 E CA 1.875 58.379 56.400 0.173 0.000 0.803 146 E CB -0.496 29.325 29.700 0.201 0.000 0.750 146 E HN 0.381 nan 8.360 nan 0.000 0.448 147 V N 1.448 121.434 119.914 0.120 0.000 2.287 147 V HA -0.326 3.794 4.120 -0.001 0.000 0.248 147 V C 2.354 178.538 176.094 0.150 0.000 1.053 147 V CA 1.945 64.311 62.300 0.109 0.000 1.027 147 V CB -0.933 30.913 31.823 0.039 0.000 0.646 147 V HN 0.395 nan 8.190 nan 0.000 0.447 148 A N -0.635 122.248 122.820 0.106 0.000 1.948 148 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 148 A C 2.378 180.040 177.584 0.129 0.000 1.177 148 A CA 2.764 54.860 52.037 0.098 0.000 0.636 148 A CB -0.985 18.049 19.000 0.056 0.000 0.815 148 A HN 0.528 nan 8.150 nan 0.000 0.449 149 T N -2.032 112.607 114.554 0.141 0.000 2.639 149 T HA -0.137 4.213 4.350 -0.001 0.000 0.261 149 T C 1.752 176.543 174.700 0.151 0.000 1.053 149 T CA 1.523 63.703 62.100 0.133 0.000 1.158 149 T CB -0.486 68.482 68.868 0.166 0.000 0.863 149 T HN 0.541 nan 8.240 nan 0.000 0.413 150 Y N 1.782 122.128 120.300 0.077 0.000 2.069 150 Y HA -0.275 4.275 4.550 -0.001 0.000 0.278 150 Y C 2.657 178.587 175.900 0.051 0.000 1.175 150 Y CA 2.015 60.165 58.100 0.083 0.000 1.134 150 Y CB -0.631 37.917 38.460 0.146 0.000 0.965 150 Y HN 0.175 nan 8.280 nan 0.000 0.498 151 T N 0.618 115.383 114.554 0.352 0.000 2.881 151 T HA -0.228 4.122 4.350 -0.001 0.000 0.270 151 T C 1.409 176.145 174.700 0.060 0.000 1.068 151 T CA 1.424 63.654 62.100 0.216 0.000 1.131 151 T CB -0.654 68.310 68.868 0.161 0.000 0.871 151 T HN 0.505 nan 8.240 nan 0.000 0.479 152 F N 1.655 121.532 119.950 -0.122 0.000 2.128 152 F HA 0.109 4.635 4.527 -0.001 0.000 0.295 152 F C 1.840 177.424 175.800 -0.360 0.000 1.100 152 F CA 0.849 58.717 58.000 -0.220 0.000 1.260 152 F CB -0.487 38.364 39.000 -0.250 0.000 1.009 152 F HN 0.000 nan 8.300 nan 0.000 0.476 153 L N 0.319 121.254 121.223 -0.480 0.000 2.081 153 L HA -0.290 4.050 4.340 -0.001 0.000 0.212 153 L C 2.501 178.920 176.870 -0.753 0.000 1.080 153 L CA 1.637 55.949 54.840 -0.880 0.000 0.754 153 L CB -0.923 40.336 42.059 -1.332 0.000 0.893 153 L HN 0.298 nan 8.230 nan 0.000 0.433 154 Q N -0.720 118.830 119.800 -0.416 0.000 2.181 154 Q HA -0.234 4.105 4.340 -0.001 0.000 0.205 154 Q C 2.282 178.170 176.000 -0.187 0.000 0.980 154 Q CA 1.213 56.959 55.803 -0.094 0.000 0.862 154 Q CB -0.012 28.767 28.738 0.068 0.000 0.905 154 Q HN 0.509 nan 8.270 nan 0.000 0.429 155 Q N -0.008 119.584 119.800 -0.346 0.000 2.172 155 Q HA -0.040 4.299 4.340 -0.001 0.000 0.200 155 Q C 2.115 177.868 176.000 -0.413 0.000 0.964 155 Q CA 0.824 56.409 55.803 -0.365 0.000 0.855 155 Q CB -0.029 28.430 28.738 -0.465 0.000 0.918 155 Q HN 0.434 nan 8.270 nan 0.000 0.444 156 L N -0.943 119.931 121.223 -0.581 0.000 1.973 156 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 156 L C 0.989 177.712 176.870 -0.244 0.000 1.073 156 L CA 0.786 55.347 54.840 -0.466 0.000 0.746 156 L CB -0.043 41.663 42.059 -0.588 0.000 0.891 156 L HN 0.157 nan 8.230 nan 0.000 0.433 157 C N 1.356 120.542 119.300 -0.190 0.000 2.547 157 C HA 0.438 4.897 4.460 -0.001 0.000 0.327 157 C C -2.449 172.612 174.990 0.118 0.000 1.076 157 C CA -1.952 57.064 59.018 -0.004 0.000 1.390 157 C CB 0.598 28.387 27.740 0.081 0.000 1.918 157 C HN 0.009 nan 8.230 nan 0.000 0.438 158 P HA 0.151 nan 4.420 nan 0.000 0.265 158 P C -0.498 176.820 177.300 0.031 0.000 1.193 158 P CA 0.687 63.814 63.100 0.045 0.000 0.765 158 P CB 0.641 32.343 31.700 0.003 0.000 0.823 159 D N 0.470 120.881 120.400 0.019 0.000 2.487 159 D HA 0.229 4.869 4.640 -0.001 0.000 0.262 159 D C 0.826 177.109 176.300 -0.027 0.000 1.130 159 D CA -0.657 53.304 54.000 -0.064 0.000 1.038 159 D CB 0.373 41.059 40.800 -0.190 0.000 1.142 159 D HN 0.226 nan 8.370 nan 0.000 0.575 160 S N -0.446 115.228 115.700 -0.044 0.000 2.357 160 S HA 0.266 4.735 4.470 -0.001 0.000 0.209 160 S C 1.670 176.257 174.600 -0.021 0.000 1.023 160 S CA 0.125 58.308 58.200 -0.029 0.000 0.933 160 S CB -1.480 61.698 63.200 -0.036 0.000 0.897 160 S HN 0.797 nan 8.310 nan 0.000 0.529 161 G N 1.563 110.346 108.800 -0.028 0.000 2.883 161 G HA2 0.219 4.179 3.960 -0.001 0.000 0.309 161 G HA3 0.219 4.179 3.960 -0.001 0.000 0.309 161 G C 0.107 174.990 174.900 -0.029 0.000 1.278 161 G CA 0.531 45.614 45.100 -0.028 0.000 1.103 161 G HN 0.547 nan 8.290 nan 0.000 0.676 162 T N -1.370 113.159 114.554 -0.041 0.000 2.816 162 T HA 0.264 4.613 4.350 -0.001 0.000 0.282 162 T C 2.021 176.663 174.700 -0.096 0.000 0.993 162 T CA -0.497 61.570 62.100 -0.054 0.000 0.994 162 T CB 0.305 69.146 68.868 -0.045 0.000 1.025 162 T HN 0.289 nan 8.240 nan 0.000 0.529 163 I N 1.687 122.183 120.570 -0.123 0.000 2.286 163 I HA -0.051 4.118 4.170 -0.001 0.000 0.245 163 I C 2.850 178.776 176.117 -0.318 0.000 1.104 163 I CA 1.275 62.449 61.300 -0.211 0.000 1.397 163 I CB -0.967 36.909 38.000 -0.207 0.000 1.072 163 I HN 0.758 nan 8.210 nan 0.000 0.417 164 A N 1.276 123.935 122.820 -0.268 0.000 1.948 164 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 164 A C 2.589 180.058 177.584 -0.193 0.000 1.177 164 A CA 2.131 54.009 52.037 -0.264 0.000 0.636 164 A CB -0.790 18.186 19.000 -0.039 0.000 0.815 164 A HN 0.456 nan 8.150 nan 0.000 0.449 165 A N -0.130 122.604 122.820 -0.144 0.000 1.865 165 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 165 A C 2.210 179.687 177.584 -0.177 0.000 1.191 165 A CA 1.847 53.815 52.037 -0.115 0.000 0.623 165 A CB -0.551 18.402 19.000 -0.077 0.000 0.826 165 A HN 0.579 nan 8.150 nan 0.000 0.444 166 R N -0.479 119.843 120.500 -0.296 0.000 2.094 166 R HA -0.174 4.165 4.340 -0.001 0.000 0.239 166 R C 2.498 178.545 176.300 -0.422 0.000 1.137 166 R CA 1.588 57.341 56.100 -0.579 0.000 0.943 166 R CB -0.656 29.214 30.300 -0.716 0.000 0.850 166 R HN 0.532 nan 8.270 nan 0.000 0.433 167 A N 1.283 123.896 122.820 -0.345 0.000 1.908 167 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 167 A C 2.113 179.641 177.584 -0.093 0.000 1.181 167 A CA 1.605 53.508 52.037 -0.224 0.000 0.627 167 A CB -0.542 18.274 19.000 -0.307 0.000 0.818 167 A HN 0.406 nan 8.150 nan 0.000 0.445 168 Q N -0.527 119.218 119.800 -0.092 0.000 2.096 168 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 168 Q C 2.190 178.173 176.000 -0.029 0.000 0.982 168 Q CA 1.618 57.398 55.803 -0.039 0.000 0.850 168 Q CB -0.574 28.137 28.738 -0.045 0.000 0.901 168 Q HN 0.497 nan 8.270 nan 0.000 0.422 169 V N 0.916 120.815 119.914 -0.025 0.000 2.214 169 V HA -0.350 3.769 4.120 -0.001 0.000 0.245 169 V C 2.528 178.708 176.094 0.143 0.000 1.047 169 V CA 1.957 64.304 62.300 0.078 0.000 0.998 169 V CB -0.671 31.282 31.823 0.216 0.000 0.633 169 V HN 0.537 nan 8.190 nan 0.000 0.446 170 C N -0.570 118.805 119.300 0.124 0.000 2.396 170 C HA -0.262 4.198 4.460 -0.001 0.000 0.277 170 C C 2.766 177.870 174.990 0.190 0.000 1.231 170 C CA 1.652 60.774 59.018 0.174 0.000 1.775 170 C CB -1.292 26.516 27.740 0.114 0.000 2.036 170 C HN 0.711 nan 8.230 nan 0.000 0.484 171 Q N 0.374 120.262 119.800 0.146 0.000 2.050 171 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 171 Q C 2.353 178.519 176.000 0.276 0.000 0.980 171 Q CA 1.717 57.649 55.803 0.214 0.000 0.840 171 Q CB -0.300 28.544 28.738 0.176 0.000 0.898 171 Q HN 0.735 nan 8.270 nan 0.000 0.424 172 Q N -0.445 119.419 119.800 0.106 0.000 2.030 172 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 172 Q C 2.030 178.188 176.000 0.263 0.000 0.986 172 Q CA 1.552 57.371 55.803 0.027 0.000 0.843 172 Q CB -0.243 28.308 28.738 -0.310 0.000 0.904 172 Q HN 0.521 nan 8.270 nan 0.000 0.420 173 A N 0.699 123.726 122.820 0.345 0.000 1.948 173 A HA -0.292 4.027 4.320 -0.001 0.000 0.220 173 A C 1.831 179.620 177.584 0.343 0.000 1.177 173 A CA 1.948 54.240 52.037 0.424 0.000 0.636 173 A CB -0.660 18.512 19.000 0.287 0.000 0.815 173 A HN 0.577 nan 8.150 nan 0.000 0.449 174 E N -1.415 118.968 120.200 0.305 0.000 2.072 174 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 174 E C 1.963 178.655 176.600 0.154 0.000 0.982 174 E CA 0.786 57.324 56.400 0.230 0.000 0.803 174 E CB -0.206 29.636 29.700 0.237 0.000 0.755 174 E HN 0.786 nan 8.360 nan 0.000 0.453 175 H N -0.193 118.951 119.070 0.125 0.000 2.267 175 H HA -0.096 4.460 4.556 -0.001 0.000 0.297 175 H C 2.476 177.870 175.328 0.109 0.000 1.080 175 H CA 2.008 58.110 56.048 0.089 0.000 1.278 175 H CB -0.047 29.761 29.762 0.077 0.000 1.365 175 H HN 0.226 nan 8.280 nan 0.000 0.489 176 S N 0.329 116.251 115.700 0.370 0.000 2.371 176 S HA -0.079 4.390 4.470 -0.001 0.000 0.224 176 S C 1.991 176.731 174.600 0.234 0.000 1.029 176 S CA 0.920 59.325 58.200 0.341 0.000 0.978 176 S CB -0.415 63.102 63.200 0.529 0.000 0.833 176 S HN 0.149 nan 8.310 nan 0.000 0.466 177 F N 1.717 121.700 119.950 0.055 0.000 2.317 177 F HA 0.470 4.996 4.527 -0.001 0.000 0.290 177 F C 2.553 178.246 175.800 -0.179 0.000 1.075 177 F CA 0.157 58.113 58.000 -0.072 0.000 1.380 177 F CB -0.781 38.160 39.000 -0.100 0.000 1.093 177 F HN 0.252 nan 8.300 nan 0.000 0.524 178 A N -0.201 122.581 122.820 -0.064 0.000 2.238 178 A HA 0.505 4.825 4.320 -0.001 0.000 0.210 178 A C 1.408 178.927 177.584 -0.108 0.000 1.179 178 A CA 0.682 52.581 52.037 -0.229 0.000 0.827 178 A CB -1.127 17.538 19.000 -0.557 0.000 0.856 178 A HN 0.521 nan 8.150 nan 0.000 0.488 182 C N -0.613 118.344 119.300 -0.571 0.000 2.370 182 C HA 1.004 5.463 4.460 -0.001 0.000 0.371 182 C C 0.983 176.127 174.990 0.256 0.000 2.631 182 C CA 0.327 59.268 59.018 -0.129 0.000 1.819 182 C CB 0.946 28.630 27.740 -0.093 0.000 2.131 182 C HN 0.668 nan 8.230 nan 0.000 0.400 183 G N -0.574 108.429 108.800 0.339 0.000 3.075 183 G HA2 0.686 4.646 3.960 -0.001 0.000 0.253 183 G HA3 0.686 4.646 3.960 -0.001 0.000 0.253 183 G C -0.829 174.232 174.900 0.267 0.000 1.353 183 G CA -0.823 44.498 45.100 0.368 0.000 1.051 183 G HN 0.776 nan 8.290 nan 0.000 0.553 187 Q N 0.866 120.742 119.800 0.127 0.000 2.084 187 Q HA 0.044 4.383 4.340 -0.001 0.000 0.202 187 Q C 1.941 177.973 176.000 0.054 0.000 0.978 187 Q CA 1.302 57.148 55.803 0.071 0.000 0.844 187 Q CB -0.372 28.392 28.738 0.044 0.000 0.898 187 Q HN 0.282 nan 8.270 nan 0.000 0.426 188 F N -0.007 119.945 119.950 0.004 0.000 2.075 188 F HA -0.197 4.329 4.527 -0.001 0.000 0.297 188 F C 2.002 177.800 175.800 -0.003 0.000 1.113 188 F CA 1.182 59.179 58.000 -0.004 0.000 1.218 188 F CB -0.213 38.789 39.000 0.004 0.000 0.984 188 F HN 0.121 nan 8.300 nan 0.000 0.472 189 I N -1.153 119.599 120.570 0.303 0.000 2.676 189 I HA -0.192 3.977 4.170 -0.001 0.000 0.259 189 I C 2.370 178.547 176.117 0.099 0.000 1.194 189 I CA 1.264 62.670 61.300 0.177 0.000 1.473 189 I CB -0.567 37.505 38.000 0.120 0.000 1.096 189 I HN 0.098 nan 8.210 nan 0.000 0.443 190 S N -0.088 115.658 115.700 0.077 0.000 2.383 190 S HA 0.010 4.480 4.470 -0.001 0.000 0.227 190 S C 1.129 175.736 174.600 0.012 0.000 1.026 190 S CA 0.603 58.824 58.200 0.035 0.000 0.981 190 S CB -0.408 62.806 63.200 0.023 0.000 0.818 190 S HN 0.333 nan 8.310 nan 0.000 0.472 194 Q N -0.486 119.343 119.800 0.047 0.000 2.527 194 Q HA 0.534 4.873 4.340 -0.001 0.000 0.280 194 Q C -0.933 175.121 176.000 0.090 0.000 0.977 194 Q CA -1.132 54.694 55.803 0.038 0.000 0.837 194 Q CB 1.895 30.626 28.738 -0.013 0.000 1.454 194 Q HN 0.510 nan 8.270 nan 0.000 0.387 195 K N 0.165 120.616 120.400 0.084 0.000 2.344 195 K HA 0.160 4.480 4.320 -0.001 0.000 0.260 195 K C 0.760 177.491 176.600 0.219 0.000 0.988 195 K CA 1.126 57.480 56.287 0.112 0.000 0.909 195 K CB -0.054 32.491 32.500 0.076 0.000 0.968 195 K HN 0.917 nan 8.250 nan 0.000 0.505 196 G N 2.795 111.660 108.800 0.107 0.000 2.425 196 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.290 196 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.290 196 G C -0.716 174.080 174.900 -0.173 0.000 0.863 196 G CA 0.922 46.019 45.100 -0.005 0.000 1.047 196 G HN 0.726 nan 8.290 nan 0.000 0.495 197 H N -1.254 117.806 119.070 -0.017 0.000 3.038 197 H HA 0.641 5.197 4.556 -0.001 0.000 0.362 197 H C 0.087 175.405 175.328 -0.018 0.000 1.167 197 H CA 0.145 56.182 56.048 -0.018 0.000 1.197 197 H CB 1.734 31.491 29.762 -0.008 0.000 1.840 197 H HN 0.504 nan 8.280 nan 0.000 0.540 198 A N 3.065 125.920 122.820 0.059 0.000 2.320 198 A HA 0.687 5.006 4.320 -0.001 0.000 0.334 198 A C -0.979 176.641 177.584 0.061 0.000 1.147 198 A CA -0.731 51.329 52.037 0.038 0.000 0.820 198 A CB 0.768 19.760 19.000 -0.014 0.000 1.218 198 A HN 0.571 nan 8.150 nan 0.000 0.482 199 L N 1.960 123.210 121.223 0.045 0.000 2.287 199 L HA 0.402 4.742 4.340 -0.001 0.000 0.287 199 L C -0.857 176.018 176.870 0.008 0.000 1.022 199 L CA -0.699 54.160 54.840 0.032 0.000 0.814 199 L CB 1.326 43.404 42.059 0.031 0.000 1.217 199 L HN 0.653 nan 8.230 nan 0.000 0.420 200 L N 5.729 126.951 121.223 -0.001 0.000 2.270 200 L HA 0.500 4.839 4.340 -0.001 0.000 0.286 200 L C -0.422 176.412 176.870 -0.060 0.000 1.059 200 L CA 0.257 55.086 54.840 -0.018 0.000 0.839 200 L CB 0.454 42.512 42.059 -0.003 0.000 1.221 200 L HN 0.388 nan 8.230 nan 0.000 0.431 201 I N 3.759 124.268 120.570 -0.102 0.000 2.437 201 I HA 0.293 4.463 4.170 -0.001 0.000 0.298 201 I C -0.293 175.723 176.117 -0.170 0.000 0.984 201 I CA -0.574 60.612 61.300 -0.189 0.000 1.214 201 I CB 1.594 39.412 38.000 -0.302 0.000 1.365 201 I HN 0.488 nan 8.210 nan 0.000 0.469 202 D N 4.876 125.171 120.400 -0.176 0.000 2.443 202 D HA 0.186 4.826 4.640 -0.001 0.000 0.221 202 D C 0.587 176.800 176.300 -0.145 0.000 1.097 202 D CA -0.340 53.582 54.000 -0.130 0.000 0.865 202 D CB 1.148 41.895 40.800 -0.089 0.000 1.034 202 D HN 0.555 nan 8.370 nan 0.000 0.511 203 C N 3.534 122.757 119.300 -0.128 0.000 2.422 203 C HA -0.026 4.434 4.460 -0.001 0.000 0.286 203 C C 2.412 177.370 174.990 -0.053 0.000 1.412 203 C CA 0.182 59.139 59.018 -0.101 0.000 1.786 203 C CB -0.685 27.010 27.740 -0.075 0.000 1.835 203 C HN 0.639 nan 8.230 nan 0.000 0.533 204 R N 1.207 121.677 120.500 -0.051 0.000 2.057 204 R HA -0.080 4.259 4.340 -0.001 0.000 0.224 204 R C 2.410 178.698 176.300 -0.019 0.000 1.136 204 R CA 1.982 58.066 56.100 -0.026 0.000 0.968 204 R CB -0.402 29.881 30.300 -0.028 0.000 0.863 204 R HN 0.572 nan 8.270 nan 0.000 0.433 205 S N -0.121 115.560 115.700 -0.032 0.000 2.439 205 S HA 0.002 4.471 4.470 -0.001 0.000 0.224 205 S C 1.230 175.818 174.600 -0.020 0.000 1.029 205 S CA 0.731 58.918 58.200 -0.022 0.000 0.946 205 S CB 0.132 63.316 63.200 -0.027 0.000 0.797 205 S HN 0.410 nan 8.310 nan 0.000 0.504 206 L N 0.044 121.231 121.223 -0.060 0.000 4.613 206 L HA -0.121 4.218 4.340 -0.001 0.000 0.409 206 L C 0.087 176.912 176.870 -0.075 0.000 1.100 206 L CA 0.616 55.405 54.840 -0.086 0.000 1.029 206 L CB -1.959 40.128 42.059 0.046 0.000 2.137 206 L HN 0.420 nan 8.230 nan 0.000 0.713 207 E N -0.744 119.413 120.200 -0.072 0.000 2.373 207 E HA 0.567 4.917 4.350 -0.001 0.000 0.263 207 E C 0.042 176.593 176.600 -0.081 0.000 1.073 207 E CA 0.190 56.562 56.400 -0.048 0.000 0.894 207 E CB 0.870 30.551 29.700 -0.032 0.000 1.008 207 E HN 0.096 nan 8.360 nan 0.000 0.420 208 T N 1.275 115.802 114.554 -0.044 0.000 2.952 208 T HA 0.403 4.753 4.350 -0.001 0.000 0.305 208 T C -1.352 173.338 174.700 -0.017 0.000 1.064 208 T CA -0.693 61.378 62.100 -0.049 0.000 1.008 208 T CB 1.544 70.389 68.868 -0.038 0.000 1.078 208 T HN 0.325 nan 8.240 nan 0.000 0.459 209 S N 2.592 118.283 115.700 -0.016 0.000 2.548 209 S HA 0.775 5.245 4.470 -0.001 0.000 0.286 209 S C -1.416 173.197 174.600 0.021 0.000 1.098 209 S CA -0.803 57.398 58.200 0.002 0.000 0.930 209 S CB 0.669 63.869 63.200 -0.001 0.000 1.070 209 S HN 0.569 nan 8.310 nan 0.000 0.480 210 L N 3.624 124.870 121.223 0.039 0.000 2.265 210 L HA 0.602 4.941 4.340 -0.001 0.000 0.289 210 L C -0.895 176.049 176.870 0.124 0.000 1.033 210 L CA -0.960 53.937 54.840 0.094 0.000 0.814 210 L CB 1.616 43.736 42.059 0.102 0.000 1.203 210 L HN 0.402 nan 8.230 nan 0.000 0.423 211 V N 4.443 124.415 119.914 0.097 0.000 2.370 211 V HA 0.358 4.477 4.120 -0.001 0.000 0.283 211 V C -2.021 174.059 176.094 -0.024 0.000 1.023 211 V CA -1.872 60.449 62.300 0.034 0.000 0.857 211 V CB 1.279 33.099 31.823 -0.006 0.000 0.985 211 V HN 0.560 nan 8.190 nan 0.000 0.443 212 P HA 0.310 nan 4.420 nan 0.000 0.272 212 P C -0.676 176.467 177.300 -0.263 0.000 1.223 212 P CA -0.266 62.604 63.100 -0.383 0.000 0.784 212 P CB 0.904 32.408 31.700 -0.327 0.000 0.923 213 L N 1.757 122.795 121.223 -0.309 0.000 2.448 213 L HA 0.206 4.546 4.340 -0.001 0.000 0.257 213 L C 0.021 176.781 176.870 -0.184 0.000 1.504 213 L CA 0.336 55.048 54.840 -0.214 0.000 0.852 213 L CB 0.499 42.448 42.059 -0.183 0.000 1.051 213 L HN 0.391 nan 8.230 nan 0.000 0.518 214 S N -2.035 113.574 115.700 -0.152 0.000 2.474 214 S HA 0.400 4.870 4.470 -0.001 0.000 0.224 214 S C -0.542 174.021 174.600 -0.061 0.000 1.209 214 S CA -0.686 57.451 58.200 -0.106 0.000 1.212 214 S CB 0.140 63.275 63.200 -0.108 0.000 1.137 214 S HN 0.260 nan 8.310 nan 0.000 0.446 215 D N 2.346 122.707 120.400 -0.066 0.000 2.308 215 D HA 0.467 5.107 4.640 -0.001 0.000 0.242 215 D C -1.863 174.416 176.300 -0.036 0.000 1.059 215 D CA -2.088 51.896 54.000 -0.027 0.000 0.830 215 D CB 2.387 43.203 40.800 0.027 0.000 1.161 215 D HN 0.095 nan 8.370 nan 0.000 0.494 216 P HA 0.091 nan 4.420 nan 0.000 0.236 216 P C 0.465 177.765 177.300 -0.000 0.000 1.177 216 P CA 0.610 63.704 63.100 -0.009 0.000 0.773 216 P CB 0.581 32.280 31.700 -0.002 0.000 0.878 217 K N -1.474 118.936 120.400 0.018 0.000 2.355 217 K HA 0.163 4.482 4.320 -0.001 0.000 0.198 217 K C 0.350 176.976 176.600 0.044 0.000 1.039 217 K CA -0.295 56.019 56.287 0.046 0.000 1.075 217 K CB 0.328 32.879 32.500 0.085 0.000 0.870 217 K HN 0.036 nan 8.250 nan 0.000 0.540 218 L N 0.606 121.803 121.223 -0.043 0.000 2.334 218 L HA 0.595 4.934 4.340 -0.001 0.000 0.275 218 L C -1.316 175.487 176.870 -0.111 0.000 1.036 218 L CA -0.568 54.174 54.840 -0.164 0.000 0.807 218 L CB 1.570 43.303 42.059 -0.542 0.000 1.231 218 L HN -0.007 nan 8.230 nan 0.000 0.438 219 A N 3.940 126.715 122.820 -0.075 0.000 2.427 219 A HA 0.698 5.017 4.320 -0.001 0.000 0.298 219 A C -1.590 175.971 177.584 -0.040 0.000 1.036 219 A CA -0.533 51.473 52.037 -0.051 0.000 0.701 219 A CB 1.612 20.596 19.000 -0.027 0.000 1.250 219 A HN 0.441 nan 8.150 nan 0.000 0.412 220 V N 3.218 123.110 119.914 -0.036 0.000 2.318 220 V HA 0.373 4.493 4.120 -0.001 0.000 0.271 220 V C -0.567 175.543 176.094 0.026 0.000 1.030 220 V CA -0.217 62.077 62.300 -0.010 0.000 0.844 220 V CB 0.839 32.649 31.823 -0.022 0.000 1.015 220 V HN 0.741 nan 8.190 nan 0.000 0.460 221 L N 7.697 128.944 121.223 0.039 0.000 2.280 221 L HA 0.641 4.981 4.340 -0.001 0.000 0.287 221 L C -0.457 176.479 176.870 0.110 0.000 1.023 221 L CA 0.215 55.096 54.840 0.069 0.000 0.819 221 L CB 1.110 43.184 42.059 0.026 0.000 1.212 221 L HN 0.505 nan 8.230 nan 0.000 0.420 222 I N 4.190 124.864 120.570 0.173 0.000 2.354 222 I HA 0.410 4.579 4.170 -0.001 0.000 0.292 222 I C -0.343 175.926 176.117 0.255 0.000 0.989 222 I CA -0.371 61.041 61.300 0.188 0.000 1.188 222 I CB 1.706 39.823 38.000 0.194 0.000 1.342 222 I HN 0.525 nan 8.210 nan 0.000 0.457 223 T N 3.987 118.627 114.554 0.142 0.000 2.791 223 T HA 0.245 4.594 4.350 -0.001 0.000 0.288 223 T C -0.245 174.419 174.700 -0.061 0.000 0.999 223 T CA -0.688 61.424 62.100 0.020 0.000 0.952 223 T CB 0.886 69.722 68.868 -0.052 0.000 0.938 223 T HN 0.404 nan 8.240 nan 0.000 0.444 224 N N 1.804 120.472 118.700 -0.053 0.000 2.422 224 N HA 0.127 4.867 4.740 -0.001 0.000 0.264 224 N C 1.363 176.794 175.510 -0.133 0.000 1.063 224 N CA -0.386 52.647 53.050 -0.028 0.000 0.959 224 N CB 1.315 39.866 38.487 0.107 0.000 1.087 224 N HN 0.579 nan 8.380 nan 0.000 0.483 225 S N 3.070 118.695 115.700 -0.126 0.000 2.453 225 S HA -0.072 4.398 4.470 -0.001 0.000 0.231 225 S C 0.488 175.146 174.600 0.096 0.000 1.005 225 S CA 0.421 58.556 58.200 -0.108 0.000 0.949 225 S CB -0.304 62.859 63.200 -0.061 0.000 0.774 225 S HN 0.741 nan 8.310 nan 0.000 0.510 226 N N 0.091 118.815 118.700 0.041 0.000 2.753 226 N HA -0.125 4.614 4.740 -0.001 0.000 0.251 226 N C -0.676 174.857 175.510 0.038 0.000 1.097 226 N CA 0.896 53.975 53.050 0.049 0.000 0.786 226 N CB -1.654 36.865 38.487 0.054 0.000 1.137 226 N HN 0.402 nan 8.380 nan 0.000 0.566 227 V N 0.328 120.252 119.914 0.017 0.000 2.881 227 V HA 0.555 4.674 4.120 -0.001 0.000 0.316 227 V C 0.683 176.729 176.094 -0.079 0.000 1.070 227 V CA -0.544 61.724 62.300 -0.052 0.000 0.976 227 V CB 2.534 34.289 31.823 -0.114 0.000 1.038 227 V HN 0.173 nan 8.190 nan 0.000 0.446 228 R N 1.888 122.326 120.500 -0.102 0.000 3.033 228 R HA 0.269 4.608 4.340 -0.001 0.000 0.236 228 R C -0.399 175.925 176.300 0.039 0.000 1.774 228 R CA -0.520 55.568 56.100 -0.020 0.000 1.401 228 R CB 0.047 30.371 30.300 0.040 0.000 1.539 228 R HN 0.921 nan 8.270 nan 0.000 0.618 233 S N -0.674 114.908 115.700 -0.197 0.000 2.556 233 S HA 0.054 4.524 4.470 -0.001 0.000 0.216 233 S C 1.271 175.861 174.600 -0.017 0.000 0.970 233 S CA 1.112 59.303 58.200 -0.016 0.000 0.912 233 S CB -0.258 62.957 63.200 0.025 0.000 0.790 233 S HN 0.638 nan 8.310 nan 0.000 0.504 234 S N 1.375 117.026 115.700 -0.082 0.000 2.527 234 S HA 0.185 4.655 4.470 -0.001 0.000 0.222 234 S C 1.422 175.990 174.600 -0.054 0.000 0.985 234 S CA 0.085 58.249 58.200 -0.060 0.000 0.921 234 S CB -0.079 63.072 63.200 -0.081 0.000 0.772 234 S HN 0.408 nan 8.310 nan 0.000 0.529 235 E N 0.993 121.135 120.200 -0.097 0.000 2.075 235 E HA 0.074 4.423 4.350 -0.001 0.000 0.190 235 E C 1.514 178.182 176.600 0.113 0.000 0.969 235 E CA 0.478 56.839 56.400 -0.065 0.000 0.815 235 E CB -0.621 28.899 29.700 -0.299 0.000 0.776 235 E HN 0.625 nan 8.360 nan 0.000 0.457 236 Y N 2.716 123.067 120.300 0.085 0.000 1.977 236 Y HA -0.237 4.313 4.550 -0.001 0.000 0.264 236 Y C -0.736 175.173 175.900 0.016 0.000 1.167 236 Y CA 2.879 61.063 58.100 0.140 0.000 1.102 236 Y CB -1.191 37.350 38.460 0.136 0.000 0.948 236 Y HN 0.099 nan 8.280 nan 0.000 0.489 237 P HA -0.218 nan 4.420 nan 0.000 0.218 237 P C 1.721 179.055 177.300 0.056 0.000 1.146 237 P CA 2.123 65.320 63.100 0.161 0.000 0.820 237 P CB -0.293 31.459 31.700 0.087 0.000 0.778 238 V N 0.575 120.512 119.914 0.039 0.000 2.270 238 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 238 V C 2.775 178.853 176.094 -0.027 0.000 1.043 238 V CA 1.772 64.072 62.300 0.000 0.000 1.014 238 V CB -0.961 30.852 31.823 -0.015 0.000 0.645 238 V HN 0.044 nan 8.190 nan 0.000 0.447 239 R N 0.117 120.574 120.500 -0.073 0.000 2.080 239 R HA -0.193 4.146 4.340 -0.001 0.000 0.236 239 R C 2.362 178.681 176.300 0.031 0.000 1.137 239 R CA 1.811 57.829 56.100 -0.136 0.000 0.943 239 R CB -0.845 29.220 30.300 -0.393 0.000 0.846 239 R HN 0.444 nan 8.270 nan 0.000 0.431 240 R N 0.855 121.351 120.500 -0.006 0.000 2.133 240 R HA -0.192 4.148 4.340 -0.001 0.000 0.245 240 R C 2.483 178.840 176.300 0.094 0.000 1.137 240 R CA 2.035 58.140 56.100 0.009 0.000 0.947 240 R CB -0.161 30.009 30.300 -0.217 0.000 0.865 240 R HN 0.201 nan 8.270 nan 0.000 0.437 241 R N -0.062 120.468 120.500 0.051 0.000 2.083 241 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 241 R C 2.516 178.854 176.300 0.063 0.000 1.137 241 R CA 2.006 58.140 56.100 0.056 0.000 0.951 241 R CB -0.358 29.963 30.300 0.036 0.000 0.851 241 R HN 0.454 nan 8.270 nan 0.000 0.434 242 Q N -0.147 119.682 119.800 0.048 0.000 2.062 242 Q HA -0.257 4.082 4.340 -0.001 0.000 0.209 242 Q C 2.349 178.397 176.000 0.080 0.000 0.996 242 Q CA 2.172 58.001 55.803 0.044 0.000 0.859 242 Q CB -0.176 28.560 28.738 -0.003 0.000 0.920 242 Q HN 0.425 nan 8.270 nan 0.000 0.415 243 C N 0.220 119.596 119.300 0.128 0.000 2.581 243 C HA -0.138 4.322 4.460 -0.001 0.000 0.287 243 C C 2.226 177.286 174.990 0.116 0.000 1.241 243 C CA 0.821 59.928 59.018 0.148 0.000 1.747 243 C CB -1.102 26.776 27.740 0.230 0.000 2.090 243 C HN 0.613 nan 8.230 nan 0.000 0.460 244 E N 0.253 120.532 120.200 0.132 0.000 2.276 244 E HA -0.385 3.965 4.350 -0.001 0.000 0.226 244 E C 1.960 178.606 176.600 0.078 0.000 1.090 244 E CA 2.328 58.792 56.400 0.106 0.000 0.930 244 E CB -0.323 29.440 29.700 0.104 0.000 0.791 244 E HN 0.710 nan 8.360 nan 0.000 0.467 245 E N -0.012 120.230 120.200 0.071 0.000 2.047 245 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 245 E C 2.114 178.749 176.600 0.058 0.000 0.987 245 E CA 1.166 57.601 56.400 0.058 0.000 0.799 245 E CB 0.135 29.866 29.700 0.052 0.000 0.752 245 E HN 0.061 nan 8.360 nan 0.000 0.449 246 V N 1.411 121.365 119.914 0.066 0.000 2.214 246 V HA -0.353 3.766 4.120 -0.001 0.000 0.247 246 V C 2.461 178.590 176.094 0.058 0.000 1.051 246 V CA 2.112 64.452 62.300 0.067 0.000 1.003 246 V CB -1.048 30.818 31.823 0.072 0.000 0.635 246 V HN 0.526 nan 8.190 nan 0.000 0.447 247 A N -0.368 122.486 122.820 0.056 0.000 1.985 247 A HA -0.370 3.949 4.320 -0.001 0.000 0.223 247 A C 2.382 179.991 177.584 0.043 0.000 1.189 247 A CA 2.594 54.659 52.037 0.046 0.000 0.658 247 A CB -0.754 18.276 19.000 0.049 0.000 0.820 247 A HN 0.483 nan 8.150 nan 0.000 0.464 248 R N -0.522 120.006 120.500 0.046 0.000 2.082 248 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 248 R C 2.472 178.793 176.300 0.036 0.000 1.136 248 R CA 1.814 57.938 56.100 0.040 0.000 0.935 248 R CB -0.777 29.547 30.300 0.041 0.000 0.842 248 R HN 0.485 nan 8.270 nan 0.000 0.430 249 A N 1.682 124.526 122.820 0.040 0.000 1.869 249 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 249 A C 2.116 179.721 177.584 0.036 0.000 1.203 249 A CA 1.472 53.532 52.037 0.038 0.000 0.638 249 A CB -0.884 18.144 19.000 0.046 0.000 0.831 249 A HN 0.405 nan 8.150 nan 0.000 0.450 250 L N 0.183 121.430 121.223 0.040 0.000 2.834 250 L HA -0.034 4.306 4.340 -0.001 0.000 0.252 250 L C 1.579 178.466 176.870 0.028 0.000 1.152 250 L CA 0.596 55.458 54.840 0.035 0.000 0.898 250 L CB -1.754 40.327 42.059 0.036 0.000 1.078 250 L HN 0.691 nan 8.230 nan 0.000 0.439 251 G N 1.224 110.040 108.800 0.026 0.000 2.422 251 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.301 251 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.301 251 G C 0.165 175.078 174.900 0.020 0.000 0.981 251 G CA 0.631 45.745 45.100 0.022 0.000 0.994 251 G HN 0.399 nan 8.290 nan 0.000 0.514 252 K N -1.145 119.269 120.400 0.023 0.000 2.371 252 K HA 0.513 4.832 4.320 -0.001 0.000 0.251 252 K C 0.984 177.598 176.600 0.023 0.000 0.934 252 K CA -0.621 55.678 56.287 0.020 0.000 0.798 252 K CB 1.610 34.120 32.500 0.016 0.000 1.204 252 K HN 0.091 nan 8.250 nan 0.000 0.427 253 E N 0.599 120.811 120.200 0.020 0.000 2.085 253 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 253 E C 0.082 176.700 176.600 0.030 0.000 0.994 253 E CA 1.241 57.655 56.400 0.024 0.000 0.801 253 E CB 0.275 29.986 29.700 0.019 0.000 0.743 253 E HN 0.521 nan 8.360 nan 0.000 0.453 254 S N -2.257 113.457 115.700 0.023 0.000 2.720 254 S HA 0.285 4.754 4.470 -0.001 0.000 0.287 254 S C 0.312 174.920 174.600 0.013 0.000 1.168 254 S CA -0.895 57.319 58.200 0.024 0.000 0.832 254 S CB 0.730 63.938 63.200 0.014 0.000 1.166 254 S HN 0.143 nan 8.310 nan 0.000 0.493 255 L N 0.822 122.048 121.223 0.006 0.000 2.591 255 L HA 0.332 4.671 4.340 -0.001 0.000 0.228 255 L C 2.511 179.358 176.870 -0.038 0.000 1.133 255 L CA 0.174 55.006 54.840 -0.012 0.000 0.880 255 L CB -0.378 41.673 42.059 -0.013 0.000 1.033 255 L HN 0.755 nan 8.230 nan 0.000 0.450 256 R N 0.435 120.915 120.500 -0.034 0.000 2.119 256 R HA -0.101 4.238 4.340 -0.001 0.000 0.222 256 R C 1.505 177.784 176.300 -0.034 0.000 1.088 256 R CA 0.873 56.946 56.100 -0.045 0.000 0.984 256 R CB 0.313 30.586 30.300 -0.044 0.000 0.884 256 R HN 0.098 nan 8.270 nan 0.000 0.447 257 E N -0.058 120.130 120.200 -0.020 0.000 2.502 257 E HA 0.065 4.415 4.350 -0.001 0.000 0.194 257 E C -0.516 176.075 176.600 -0.014 0.000 1.062 257 E CA 0.119 56.510 56.400 -0.014 0.000 0.867 257 E CB 0.565 30.263 29.700 -0.005 0.000 0.888 257 E HN 0.053 nan 8.360 nan 0.000 0.510 258 V N 1.033 120.934 119.914 -0.021 0.000 2.617 258 V HA 0.315 4.435 4.120 -0.001 0.000 0.298 258 V C 0.130 176.203 176.094 -0.035 0.000 1.048 258 V CA -0.689 61.599 62.300 -0.021 0.000 0.964 258 V CB 1.778 33.591 31.823 -0.018 0.000 1.004 258 V HN -0.021 nan 8.190 nan 0.000 0.466 259 Q N 2.004 121.788 119.800 -0.026 0.000 2.337 259 Q HA 0.437 4.776 4.340 -0.001 0.000 0.270 259 Q C 0.545 176.526 176.000 -0.031 0.000 1.043 259 Q CA -0.753 55.031 55.803 -0.033 0.000 0.794 259 Q CB 2.354 31.079 28.738 -0.022 0.000 1.281 259 Q HN 0.607 nan 8.270 nan 0.000 0.446 260 L N 1.776 122.968 121.223 -0.051 0.000 2.143 260 L HA -0.385 3.954 4.340 -0.001 0.000 0.231 260 L C 1.733 178.599 176.870 -0.006 0.000 1.106 260 L CA 2.032 56.841 54.840 -0.052 0.000 0.827 260 L CB -0.461 41.567 42.059 -0.051 0.000 0.915 260 L HN 0.680 nan 8.230 nan 0.000 0.448 261 E N -0.852 119.351 120.200 0.004 0.000 2.110 261 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 261 E C 2.153 178.776 176.600 0.039 0.000 0.988 261 E CA 1.287 57.701 56.400 0.024 0.000 0.804 261 E CB -0.126 29.581 29.700 0.011 0.000 0.745 261 E HN 0.563 nan 8.360 nan 0.000 0.458 262 E N 0.116 120.334 120.200 0.029 0.000 2.216 262 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 262 E C 1.881 178.519 176.600 0.064 0.000 0.988 262 E CA 0.246 56.667 56.400 0.036 0.000 0.834 262 E CB 0.068 29.778 29.700 0.018 0.000 0.772 262 E HN 0.191 nan 8.360 nan 0.000 0.479 263 L N 1.463 122.731 121.223 0.075 0.000 2.141 263 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 263 L C 1.592 178.646 176.870 0.306 0.000 1.094 263 L CA 1.683 56.606 54.840 0.138 0.000 0.763 263 L CB -0.044 42.026 42.059 0.018 0.000 0.908 263 L HN 0.046 nan 8.230 nan 0.000 0.437 264 E N -0.515 119.845 120.200 0.268 0.000 2.472 264 E HA -0.108 4.241 4.350 -0.001 0.000 0.200 264 E C 2.049 178.713 176.600 0.107 0.000 1.046 264 E CA 0.641 57.188 56.400 0.245 0.000 0.871 264 E CB -0.135 29.678 29.700 0.188 0.000 0.806 264 E HN 0.674 nan 8.360 nan 0.000 0.533 265 A N 1.313 124.192 122.820 0.098 0.000 1.832 265 A HA 0.049 4.368 4.320 -0.001 0.000 0.214 265 A C 2.216 179.831 177.584 0.051 0.000 1.204 265 A CA 1.228 53.298 52.037 0.056 0.000 0.606 265 A CB -0.563 18.466 19.000 0.048 0.000 0.849 265 A HN 0.278 nan 8.150 nan 0.000 0.445 266 A N -0.767 122.100 122.820 0.079 0.000 2.250 266 A HA 0.140 4.459 4.320 -0.001 0.000 0.208 266 A C 1.749 179.370 177.584 0.060 0.000 1.254 266 A CA 0.849 52.926 52.037 0.068 0.000 0.858 266 A CB -0.733 18.313 19.000 0.077 0.000 0.820 266 A HN 0.560 nan 8.150 nan 0.000 0.484 267 R N 0.184 120.698 120.500 0.024 0.000 2.159 267 R HA -0.227 4.112 4.340 -0.001 0.000 0.252 267 R C 0.613 176.859 176.300 -0.089 0.000 1.144 267 R CA 2.294 58.317 56.100 -0.128 0.000 0.961 267 R CB -0.152 29.970 30.300 -0.296 0.000 0.877 267 R HN 0.402 nan 8.270 nan 0.000 0.444 268 D N -0.650 119.719 120.400 -0.052 0.000 2.340 268 D HA 0.036 4.676 4.640 -0.001 0.000 0.220 268 D C 0.786 177.083 176.300 -0.006 0.000 1.039 268 D CA 0.493 54.472 54.000 -0.035 0.000 0.866 268 D CB 0.340 41.118 40.800 -0.036 0.000 0.913 268 D HN 0.313 nan 8.370 nan 0.000 0.523 269 L N -0.653 120.578 121.223 0.014 0.000 2.693 269 L HA 0.228 4.567 4.340 -0.001 0.000 0.235 269 L C -0.297 176.600 176.870 0.045 0.000 1.127 269 L CA -0.032 54.825 54.840 0.028 0.000 0.914 269 L CB 0.794 42.873 42.059 0.034 0.000 1.193 269 L HN -0.260 nan 8.230 nan 0.000 0.502 270 V N -1.687 118.261 119.914 0.057 0.000 2.752 270 V HA 0.248 4.367 4.120 -0.001 0.000 0.302 270 V C 0.151 176.295 176.094 0.083 0.000 1.133 270 V CA -1.208 61.141 62.300 0.082 0.000 0.919 270 V CB 1.536 33.430 31.823 0.117 0.000 1.026 270 V HN 0.220 nan 8.190 nan 0.000 0.429 271 S N 2.861 118.600 115.700 0.066 0.000 2.516 271 S HA -0.097 4.372 4.470 -0.001 0.000 0.285 271 S C 1.042 175.695 174.600 0.087 0.000 1.312 271 S CA 0.356 58.589 58.200 0.056 0.000 1.026 271 S CB 0.493 63.722 63.200 0.049 0.000 0.801 271 S HN 0.823 nan 8.310 nan 0.000 0.504 272 K N 1.556 121.990 120.400 0.058 0.000 1.965 272 K HA -0.161 4.158 4.320 -0.001 0.000 0.218 272 K C 2.291 178.973 176.600 0.138 0.000 1.048 272 K CA 1.700 58.036 56.287 0.081 0.000 0.960 272 K CB -0.429 32.093 32.500 0.035 0.000 0.732 272 K HN 0.748 nan 8.250 nan 0.000 0.444 273 E N -0.310 119.938 120.200 0.081 0.000 2.132 273 E HA -0.288 4.061 4.350 -0.001 0.000 0.218 273 E C 2.064 178.711 176.600 0.079 0.000 1.058 273 E CA 1.862 58.299 56.400 0.060 0.000 0.882 273 E CB -0.450 29.262 29.700 0.021 0.000 0.774 273 E HN 0.508 nan 8.360 nan 0.000 0.467 274 G N -0.376 108.475 108.800 0.085 0.000 2.450 274 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.220 274 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.220 274 G C 1.303 176.283 174.900 0.134 0.000 1.130 274 G CA 0.740 45.895 45.100 0.092 0.000 0.760 274 G HN 0.312 nan 8.290 nan 0.000 0.557 275 F N 1.381 121.349 119.950 0.030 0.000 2.075 275 F HA 0.012 4.539 4.527 -0.001 0.000 0.297 275 F C 2.839 178.668 175.800 0.049 0.000 1.113 275 F CA 1.594 59.614 58.000 0.034 0.000 1.218 275 F CB -0.208 38.806 39.000 0.023 0.000 0.984 275 F HN -0.009 nan 8.300 nan 0.000 0.472 276 R N -0.061 120.510 120.500 0.117 0.000 2.083 276 R HA -0.174 4.165 4.340 -0.001 0.000 0.237 276 R C 2.360 178.675 176.300 0.024 0.000 1.137 276 R CA 1.629 57.748 56.100 0.032 0.000 0.951 276 R CB -0.312 30.045 30.300 0.095 0.000 0.851 276 R HN 0.220 nan 8.270 nan 0.000 0.434 277 R N 0.411 120.956 120.500 0.075 0.000 2.080 277 R HA -0.101 4.238 4.340 -0.001 0.000 0.236 277 R C 2.256 178.689 176.300 0.220 0.000 1.137 277 R CA 1.681 57.910 56.100 0.215 0.000 0.943 277 R CB -1.245 29.117 30.300 0.103 0.000 0.846 277 R HN 0.269 nan 8.270 nan 0.000 0.431 278 A N 1.553 124.406 122.820 0.055 0.000 1.873 278 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 278 A C 2.381 179.887 177.584 -0.130 0.000 1.193 278 A CA 1.943 53.963 52.037 -0.029 0.000 0.629 278 A CB -0.615 18.344 19.000 -0.068 0.000 0.826 278 A HN 0.334 nan 8.150 nan 0.000 0.447 279 R N -1.216 119.125 120.500 -0.266 0.000 2.096 279 R HA -0.278 4.062 4.340 -0.001 0.000 0.240 279 R C 2.224 178.420 176.300 -0.173 0.000 1.139 279 R CA 2.335 58.250 56.100 -0.308 0.000 0.952 279 R CB -0.528 29.506 30.300 -0.444 0.000 0.854 279 R HN 0.844 nan 8.270 nan 0.000 0.436 280 H N -0.355 118.632 119.070 -0.139 0.000 2.321 280 H HA -0.077 4.479 4.556 -0.001 0.000 0.300 280 H C 1.846 177.058 175.328 -0.194 0.000 1.087 280 H CA 2.152 58.115 56.048 -0.142 0.000 1.319 280 H CB -0.395 29.299 29.762 -0.114 0.000 1.379 280 H HN 0.042 nan 8.280 nan 0.000 0.501 281 V N 0.139 119.764 119.914 -0.482 0.000 2.255 281 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 281 V C 2.678 178.539 176.094 -0.388 0.000 1.051 281 V CA 1.698 63.708 62.300 -0.484 0.000 1.018 281 V CB -0.643 31.078 31.823 -0.171 0.000 0.641 281 V HN 0.405 nan 8.190 nan 0.000 0.445 282 V N 0.662 120.418 119.914 -0.264 0.000 2.255 282 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 282 V C 2.631 178.594 176.094 -0.218 0.000 1.051 282 V CA 2.368 64.547 62.300 -0.201 0.000 1.018 282 V CB -1.464 30.268 31.823 -0.152 0.000 0.641 282 V HN 0.622 nan 8.190 nan 0.000 0.445 283 G N -0.673 107.983 108.800 -0.240 0.000 2.422 283 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 283 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 283 G C 1.499 176.247 174.900 -0.254 0.000 1.146 283 G CA 1.007 45.982 45.100 -0.208 0.000 0.769 283 G HN 0.551 nan 8.290 nan 0.000 0.547 284 E N 0.503 120.453 120.200 -0.416 0.000 2.110 284 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 284 E C 2.385 178.824 176.600 -0.269 0.000 0.988 284 E CA 0.697 56.853 56.400 -0.406 0.000 0.804 284 E CB -0.306 28.973 29.700 -0.701 0.000 0.745 284 E HN 0.524 nan 8.360 nan 0.000 0.458 285 I N 0.041 120.457 120.570 -0.256 0.000 2.226 285 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 285 I C 2.616 178.653 176.117 -0.133 0.000 1.100 285 I CA 1.445 62.638 61.300 -0.178 0.000 1.374 285 I CB -0.260 37.643 38.000 -0.162 0.000 1.057 285 I HN 0.113 nan 8.210 nan 0.000 0.413 286 R N 1.283 121.705 120.500 -0.130 0.000 2.066 286 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 286 R C 2.412 178.657 176.300 -0.092 0.000 1.131 286 R CA 1.297 57.339 56.100 -0.097 0.000 0.955 286 R CB -0.342 29.906 30.300 -0.087 0.000 0.851 286 R HN 0.091 nan 8.270 nan 0.000 0.432 287 R N -0.482 119.949 120.500 -0.114 0.000 2.154 287 R HA -0.132 4.208 4.340 -0.001 0.000 0.248 287 R C 1.728 177.962 176.300 -0.111 0.000 1.155 287 R CA 2.168 58.199 56.100 -0.115 0.000 0.979 287 R CB -0.250 29.968 30.300 -0.136 0.000 0.869 287 R HN 0.370 nan 8.270 nan 0.000 0.452 288 T N -0.163 114.329 114.554 -0.103 0.000 2.812 288 T HA -0.035 4.315 4.350 -0.001 0.000 0.264 288 T C 1.784 176.464 174.700 -0.033 0.000 1.042 288 T CA 1.121 63.178 62.100 -0.072 0.000 1.140 288 T CB -0.136 68.686 68.868 -0.076 0.000 0.870 288 T HN 0.366 nan 8.240 nan 0.000 0.445 289 A N 1.130 123.924 122.820 -0.042 0.000 1.972 289 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 289 A C 2.258 179.839 177.584 -0.006 0.000 1.169 289 A CA 1.547 53.570 52.037 -0.024 0.000 0.635 289 A CB -0.612 18.367 19.000 -0.035 0.000 0.810 289 A HN 0.485 nan 8.150 nan 0.000 0.446 290 Q N -0.781 119.007 119.800 -0.019 0.000 2.016 290 Q HA -0.037 4.303 4.340 -0.001 0.000 0.200 290 Q C 2.398 178.418 176.000 0.032 0.000 0.978 290 Q CA 1.603 57.401 55.803 -0.009 0.000 0.833 290 Q CB -0.360 28.355 28.738 -0.037 0.000 0.895 290 Q HN 0.655 nan 8.270 nan 0.000 0.427 291 A N 0.398 123.231 122.820 0.021 0.000 2.019 291 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 291 A C 2.152 179.976 177.584 0.399 0.000 1.164 291 A CA 1.522 53.642 52.037 0.138 0.000 0.644 291 A CB -0.730 18.113 19.000 -0.263 0.000 0.805 291 A HN 0.439 nan 8.150 nan 0.000 0.449 292 A N -0.016 122.934 122.820 0.217 0.000 1.873 292 A HA 0.205 4.525 4.320 -0.001 0.000 0.215 292 A C 2.517 180.158 177.584 0.094 0.000 1.186 292 A CA 1.915 54.044 52.037 0.154 0.000 0.616 292 A CB -1.059 17.989 19.000 0.080 0.000 0.823 292 A HN 0.999 nan 8.150 nan 0.000 0.442 293 A N 0.125 122.988 122.820 0.073 0.000 1.865 293 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 293 A C 2.553 180.168 177.584 0.051 0.000 1.191 293 A CA 2.512 54.574 52.037 0.042 0.000 0.623 293 A CB -1.265 17.750 19.000 0.025 0.000 0.826 293 A HN 1.189 nan 8.150 nan 0.000 0.444 294 A N -0.801 122.080 122.820 0.101 0.000 1.948 294 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 294 A C 2.150 179.778 177.584 0.073 0.000 1.177 294 A CA 2.006 54.111 52.037 0.112 0.000 0.636 294 A CB -0.605 18.515 19.000 0.200 0.000 0.815 294 A HN 0.698 nan 8.150 nan 0.000 0.449 295 L N -0.332 120.940 121.223 0.081 0.000 2.023 295 L HA -0.049 4.291 4.340 -0.001 0.000 0.205 295 L C 2.390 179.225 176.870 -0.058 0.000 1.073 295 L CA 1.955 56.751 54.840 -0.075 0.000 0.745 295 L CB -0.994 40.890 42.059 -0.292 0.000 0.900 295 L HN 0.373 nan 8.230 nan 0.000 0.435 296 R N -0.475 120.004 120.500 -0.035 0.000 2.103 296 R HA -0.223 4.116 4.340 -0.001 0.000 0.242 296 R C 2.366 178.631 176.300 -0.058 0.000 1.142 296 R CA 1.968 58.046 56.100 -0.037 0.000 0.960 296 R CB -0.542 29.748 30.300 -0.016 0.000 0.858 296 R HN 0.445 nan 8.270 nan 0.000 0.439 297 R N 0.139 120.603 120.500 -0.060 0.000 2.189 297 R HA -0.063 4.276 4.340 -0.001 0.000 0.218 297 R C 0.859 177.063 176.300 -0.160 0.000 1.074 297 R CA 1.420 57.470 56.100 -0.084 0.000 0.991 297 R CB 0.121 30.386 30.300 -0.057 0.000 0.883 297 R HN 0.344 nan 8.270 nan 0.000 0.457 298 G N 0.817 109.478 108.800 -0.232 0.000 2.132 298 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.234 298 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.234 298 G C -0.451 174.037 174.900 -0.685 0.000 0.989 298 G CA 0.183 44.950 45.100 -0.554 0.000 0.676 298 G HN 0.478 nan 8.290 nan 0.000 0.522 299 D N 0.173 120.387 120.400 -0.310 0.000 2.619 299 D HA 0.342 4.981 4.640 -0.001 0.000 0.224 299 D C 1.470 177.746 176.300 -0.040 0.000 1.133 299 D CA -0.637 53.262 54.000 -0.168 0.000 1.017 299 D CB -0.594 40.181 40.800 -0.042 0.000 1.077 299 D HN 0.551 nan 8.370 nan 0.000 0.503 300 Y N 0.494 120.674 120.300 -0.200 0.000 2.315 300 Y HA -0.186 4.363 4.550 -0.001 0.000 0.288 300 Y C 2.529 178.315 175.900 -0.190 0.000 1.154 300 Y CA 0.267 58.100 58.100 -0.445 0.000 1.229 300 Y CB 0.242 38.024 38.460 -1.131 0.000 0.980 300 Y HN 0.184 nan 8.280 nan 0.000 0.540 301 R N 0.396 120.997 120.500 0.169 0.000 2.064 301 R HA -0.135 4.205 4.340 -0.001 0.000 0.228 301 R C 2.632 179.048 176.300 0.193 0.000 1.144 301 R CA 1.143 57.413 56.100 0.282 0.000 0.932 301 R CB -0.626 29.796 30.300 0.203 0.000 0.833 301 R HN 0.266 nan 8.270 nan 0.000 0.429 302 A N 0.061 122.958 122.820 0.128 0.000 2.084 302 A HA -0.222 4.097 4.320 -0.001 0.000 0.221 302 A C 1.907 179.563 177.584 0.120 0.000 1.161 302 A CA 1.317 53.412 52.037 0.096 0.000 0.653 302 A CB -0.612 18.429 19.000 0.068 0.000 0.802 302 A HN 0.448 nan 8.150 nan 0.000 0.457 303 F N 0.291 120.262 119.950 0.034 0.000 2.179 303 F HA 0.162 4.688 4.527 -0.001 0.000 0.292 303 F C 2.380 178.211 175.800 0.053 0.000 1.089 303 F CA 1.284 59.303 58.000 0.030 0.000 1.295 303 F CB -0.557 38.458 39.000 0.024 0.000 1.041 303 F HN 0.234 nan 8.300 nan 0.000 0.487 304 G N 0.223 109.202 108.800 0.298 0.000 2.485 304 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.221 304 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.221 304 G C 1.802 176.751 174.900 0.081 0.000 1.115 304 G CA 0.817 46.062 45.100 0.241 0.000 0.751 304 G HN 0.286 nan 8.290 nan 0.000 0.567 305 R N -0.781 119.750 120.500 0.051 0.000 2.073 305 R HA 0.177 4.517 4.340 -0.001 0.000 0.229 305 R C 1.207 177.474 176.300 -0.055 0.000 1.120 305 R CA -0.131 55.974 56.100 0.008 0.000 0.967 305 R CB -0.359 29.953 30.300 0.020 0.000 0.862 305 R HN 0.274 nan 8.270 nan 0.000 0.436 309 E N 0.897 121.100 120.200 0.005 0.000 2.065 309 E HA -0.291 4.058 4.350 -0.001 0.000 0.201 309 E C 2.118 178.725 176.600 0.011 0.000 1.016 309 E CA 1.998 58.398 56.400 0.000 0.000 0.818 309 E CB -0.217 29.465 29.700 -0.030 0.000 0.749 309 E HN 0.527 nan 8.360 nan 0.000 0.453 310 S N 0.259 115.955 115.700 -0.007 0.000 2.368 310 S HA -0.330 4.140 4.470 -0.001 0.000 0.226 310 S C 1.963 176.591 174.600 0.046 0.000 1.044 310 S CA 2.110 60.318 58.200 0.013 0.000 1.062 310 S CB -0.440 62.750 63.200 -0.017 0.000 0.931 310 S HN 0.397 nan 8.310 nan 0.000 0.440 311 H N 2.192 121.250 119.070 -0.020 0.000 2.255 311 H HA -0.121 4.434 4.556 -0.001 0.000 0.290 311 H C 2.375 177.692 175.328 -0.019 0.000 1.087 311 H CA 2.690 58.726 56.048 -0.019 0.000 1.213 311 H CB -0.358 29.395 29.762 -0.015 0.000 1.349 311 H HN 0.393 nan 8.280 nan 0.000 0.487 312 R N -0.381 120.108 120.500 -0.018 0.000 2.119 312 R HA -0.164 4.176 4.340 -0.001 0.000 0.246 312 R C 2.692 178.939 176.300 -0.088 0.000 1.146 312 R CA 1.446 57.508 56.100 -0.064 0.000 0.962 312 R CB -1.011 29.299 30.300 0.017 0.000 0.863 312 R HN 0.290 nan 8.270 nan 0.000 0.442 313 S N 1.108 116.789 115.700 -0.032 0.000 2.359 313 S HA -0.061 4.408 4.470 -0.001 0.000 0.224 313 S C 2.025 176.568 174.600 -0.095 0.000 1.035 313 S CA 0.969 59.187 58.200 0.030 0.000 1.018 313 S CB -0.148 63.181 63.200 0.215 0.000 0.876 313 S HN 0.235 nan 8.310 nan 0.000 0.448 314 L N 0.555 121.646 121.223 -0.221 0.000 2.265 314 L HA -0.051 4.288 4.340 -0.001 0.000 0.215 314 L C 2.693 179.369 176.870 -0.324 0.000 1.117 314 L CA 1.080 55.693 54.840 -0.379 0.000 0.782 314 L CB -0.254 41.611 42.059 -0.322 0.000 0.914 314 L HN 0.296 nan 8.230 nan 0.000 0.441 315 R N -0.362 119.942 120.500 -0.326 0.000 2.064 315 R HA -0.087 4.252 4.340 -0.001 0.000 0.221 315 R C 1.727 177.943 176.300 -0.141 0.000 1.136 315 R CA 1.340 57.280 56.100 -0.267 0.000 0.980 315 R CB 0.109 30.238 30.300 -0.286 0.000 0.876 315 R HN 0.239 nan 8.270 nan 0.000 0.437 316 D N 0.320 120.659 120.400 -0.103 0.000 2.144 316 D HA -0.082 4.558 4.640 -0.001 0.000 0.207 316 D C 1.337 177.621 176.300 -0.026 0.000 0.970 316 D CA 1.061 55.034 54.000 -0.045 0.000 0.853 316 D CB -0.227 40.562 40.800 -0.019 0.000 1.007 316 D HN 0.185 nan 8.370 nan 0.000 0.469 317 D N -0.796 119.597 120.400 -0.013 0.000 2.162 317 D HA -0.072 4.567 4.640 -0.001 0.000 0.205 317 D C 1.773 178.094 176.300 0.035 0.000 0.964 317 D CA 0.543 54.560 54.000 0.029 0.000 0.847 317 D CB -0.098 40.743 40.800 0.068 0.000 0.988 317 D HN 0.144 nan 8.370 nan 0.000 0.480 318 Y N 1.047 121.202 120.300 -0.241 0.000 2.448 318 Y HA 0.053 4.603 4.550 -0.001 0.000 0.289 318 Y C 0.133 175.881 175.900 -0.254 0.000 1.114 318 Y CA 0.567 58.472 58.100 -0.325 0.000 1.235 318 Y CB 0.371 38.431 38.460 -0.666 0.000 1.045 318 Y HN -0.093 nan 8.280 nan 0.000 0.554 319 E N -0.556 119.557 120.200 -0.146 0.000 2.271 319 E HA -0.169 4.181 4.350 -0.001 0.000 0.223 319 E C 0.218 176.695 176.600 -0.205 0.000 1.223 319 E CA 0.544 56.864 56.400 -0.133 0.000 0.704 319 E CB -1.647 28.011 29.700 -0.070 0.000 1.194 319 E HN 0.375 nan 8.360 nan 0.000 0.375 320 V N -3.305 116.373 119.914 -0.393 0.000 3.330 320 V HA 0.295 4.415 4.120 -0.001 0.000 0.309 320 V C 0.750 176.376 176.094 -0.780 0.000 1.481 320 V CA 0.432 62.180 62.300 -0.921 0.000 1.068 320 V CB 1.301 32.624 31.823 -0.834 0.000 0.935 320 V HN 0.220 nan 8.190 nan 0.000 0.453 321 S N 0.531 116.016 115.700 -0.359 0.000 2.397 321 S HA 0.727 5.196 4.470 -0.001 0.000 0.261 321 S C 0.160 174.769 174.600 0.015 0.000 1.187 321 S CA 0.453 58.564 58.200 -0.149 0.000 1.023 321 S CB 1.380 64.505 63.200 -0.124 0.000 1.103 321 S HN 1.713 nan 8.310 nan 0.000 0.474 322 C N -0.951 118.416 119.300 0.112 0.000 3.279 322 C HA 0.493 4.952 4.460 -0.001 0.000 0.386 322 C C -2.264 172.841 174.990 0.192 0.000 1.081 322 C CA -1.148 57.996 59.018 0.211 0.000 1.192 322 C CB 0.371 28.350 27.740 0.398 0.000 1.552 322 C HN 0.570 nan 8.230 nan 0.000 0.559 323 P HA -0.213 nan 4.420 nan 0.000 0.219 323 P C 1.246 178.656 177.300 0.183 0.000 1.158 323 P CA 2.455 65.655 63.100 0.166 0.000 0.895 323 P CB 0.236 32.030 31.700 0.157 0.000 0.792 324 E N -0.451 119.878 120.200 0.215 0.000 2.038 324 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 324 E C 2.197 178.875 176.600 0.131 0.000 1.000 324 E CA 1.040 57.592 56.400 0.253 0.000 0.803 324 E CB -1.265 28.583 29.700 0.246 0.000 0.750 324 E HN 0.207 nan 8.360 nan 0.000 0.448 325 L N 1.127 122.411 121.223 0.101 0.000 1.971 325 L HA -0.267 4.073 4.340 -0.001 0.000 0.215 325 L C 2.004 178.913 176.870 0.064 0.000 1.072 325 L CA 1.631 56.508 54.840 0.063 0.000 0.758 325 L CB -0.817 41.326 42.059 0.140 0.000 0.889 325 L HN 0.178 nan 8.230 nan 0.000 0.433 326 D N -0.402 120.099 120.400 0.168 0.000 2.133 326 D HA -0.276 4.364 4.640 -0.001 0.000 0.195 326 D C 2.067 178.416 176.300 0.083 0.000 0.997 326 D CA 1.361 55.471 54.000 0.183 0.000 0.840 326 D CB -0.353 40.566 40.800 0.197 0.000 0.947 326 D HN 0.426 nan 8.370 nan 0.000 0.452 327 Q N 0.159 120.023 119.800 0.106 0.000 2.030 327 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 327 Q C 2.532 178.572 176.000 0.066 0.000 0.986 327 Q CA 0.904 56.779 55.803 0.121 0.000 0.843 327 Q CB -0.189 28.678 28.738 0.214 0.000 0.904 327 Q HN 0.276 nan 8.270 nan 0.000 0.420 328 L N -0.169 121.043 121.223 -0.019 0.000 2.043 328 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 328 L C 2.448 179.259 176.870 -0.097 0.000 1.075 328 L CA 1.078 55.839 54.840 -0.131 0.000 0.752 328 L CB -0.516 41.375 42.059 -0.281 0.000 0.891 328 L HN 0.205 nan 8.230 nan 0.000 0.432 329 V N -0.093 119.736 119.914 -0.142 0.000 2.220 329 V HA -0.350 3.769 4.120 -0.001 0.000 0.246 329 V C 2.434 178.472 176.094 -0.094 0.000 1.049 329 V CA 2.154 64.335 62.300 -0.198 0.000 1.003 329 V CB -0.445 31.101 31.823 -0.461 0.000 0.634 329 V HN 0.494 nan 8.190 nan 0.000 0.444 330 E N -0.151 120.023 120.200 -0.044 0.000 2.113 330 E HA -0.348 4.001 4.350 -0.001 0.000 0.210 330 E C 2.168 178.775 176.600 0.010 0.000 1.040 330 E CA 2.088 58.489 56.400 0.001 0.000 0.847 330 E CB -0.403 29.322 29.700 0.042 0.000 0.755 330 E HN 0.574 nan 8.360 nan 0.000 0.459 331 A N 0.891 123.739 122.820 0.047 0.000 1.873 331 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 331 A C 2.441 180.044 177.584 0.031 0.000 1.193 331 A CA 2.513 54.611 52.037 0.102 0.000 0.629 331 A CB -1.229 17.869 19.000 0.162 0.000 0.826 331 A HN 0.475 nan 8.150 nan 0.000 0.447 332 A N -0.186 122.631 122.820 -0.006 0.000 1.859 332 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 332 A C 2.120 179.646 177.584 -0.098 0.000 1.198 332 A CA 1.741 53.747 52.037 -0.052 0.000 0.629 332 A CB -0.931 18.041 19.000 -0.046 0.000 0.830 332 A HN 0.525 nan 8.150 nan 0.000 0.446 333 L N -0.893 120.284 121.223 -0.078 0.000 2.357 333 L HA -0.266 4.073 4.340 -0.001 0.000 0.220 333 L C 2.819 179.623 176.870 -0.109 0.000 1.123 333 L CA 0.864 55.657 54.840 -0.077 0.000 0.782 333 L CB -0.496 41.534 42.059 -0.049 0.000 0.910 333 L HN 0.522 nan 8.230 nan 0.000 0.442 334 A N -0.790 121.937 122.820 -0.154 0.000 2.119 334 A HA 0.094 4.413 4.320 -0.001 0.000 0.216 334 A C 1.057 178.430 177.584 -0.351 0.000 1.152 334 A CA 0.222 52.112 52.037 -0.245 0.000 0.708 334 A CB -0.154 18.663 19.000 -0.305 0.000 0.805 334 A HN 0.133 nan 8.150 nan 0.000 0.460 335 V N 1.219 120.934 119.914 -0.330 0.000 2.785 335 V HA 0.300 4.419 4.120 -0.001 0.000 0.300 335 V C -2.497 173.511 176.094 -0.143 0.000 1.062 335 V CA -1.703 60.422 62.300 -0.291 0.000 1.029 335 V CB 1.138 32.751 31.823 -0.351 0.000 1.024 335 V HN 0.196 nan 8.190 nan 0.000 0.477 336 P HA 0.468 nan 4.420 nan 0.000 0.293 336 P C 0.591 177.841 177.300 -0.082 0.000 1.313 336 P CA 0.284 63.346 63.100 -0.062 0.000 0.787 336 P CB 1.246 32.925 31.700 -0.034 0.000 0.910 337 G N 1.776 110.472 108.800 -0.173 0.000 2.255 337 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.196 337 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.196 337 G C -0.232 174.422 174.900 -0.410 0.000 0.998 337 G CA -0.445 44.506 45.100 -0.248 0.000 0.656 337 G HN 0.467 nan 8.290 nan 0.000 0.490 338 V N 2.134 121.861 119.914 -0.313 0.000 2.432 338 V HA 0.404 4.524 4.120 -0.001 0.000 0.271 338 V C 1.313 177.239 176.094 -0.280 0.000 1.046 338 V CA -0.135 62.013 62.300 -0.253 0.000 0.945 338 V CB 0.664 32.403 31.823 -0.140 0.000 0.992 338 V HN 0.331 nan 8.190 nan 0.000 0.471 339 Y N 3.650 123.963 120.300 0.023 0.000 2.243 339 Y HA 0.366 4.915 4.550 -0.001 0.000 0.293 339 Y C 1.519 177.449 175.900 0.049 0.000 1.124 339 Y CA 1.109 59.244 58.100 0.059 0.000 1.159 339 Y CB 0.225 38.751 38.460 0.109 0.000 1.008 339 Y HN 0.723 nan 8.280 nan 0.000 0.527 340 G N -1.549 107.365 108.800 0.190 0.000 2.451 340 G HA2 0.444 4.403 3.960 -0.001 0.000 0.292 340 G HA3 0.444 4.403 3.960 -0.001 0.000 0.292 340 G C -1.687 173.250 174.900 0.062 0.000 1.427 340 G CA -0.477 44.683 45.100 0.100 0.000 0.792 340 G HN -0.087 nan 8.290 nan 0.000 0.498 341 S N -1.345 114.360 115.700 0.008 0.000 2.537 341 S HA 0.865 5.334 4.470 -0.001 0.000 0.271 341 S C -0.492 174.061 174.600 -0.078 0.000 1.148 341 S CA -0.511 57.672 58.200 -0.028 0.000 0.868 341 S CB 1.474 64.634 63.200 -0.066 0.000 1.115 341 S HN 1.280 nan 8.310 nan 0.000 0.461 345 G N 0.987 109.832 108.800 0.075 0.000 2.645 345 G HA2 0.093 4.052 3.960 -0.001 0.000 0.239 345 G HA3 0.093 4.052 3.960 -0.001 0.000 0.239 345 G C 1.182 176.172 174.900 0.150 0.000 1.331 345 G CA 0.762 45.917 45.100 0.092 0.000 0.890 345 G HN 1.961 nan 8.290 nan 0.000 0.572 346 G N -0.375 108.547 108.800 0.203 0.000 2.513 346 G HA2 0.389 4.349 3.960 -0.001 0.000 0.219 346 G HA3 0.389 4.349 3.960 -0.001 0.000 0.219 346 G C 1.972 177.089 174.900 0.362 0.000 1.160 346 G CA 2.266 47.581 45.100 0.359 0.000 0.767 346 G HN 2.853 nan 8.290 nan 0.000 0.571 347 G N -2.729 106.175 108.800 0.174 0.000 2.566 347 G HA2 0.215 4.174 3.960 -0.001 0.000 0.599 347 G HA3 0.215 4.174 3.960 -0.001 0.000 0.599 347 G C 0.244 175.159 174.900 0.025 0.000 1.292 347 G CA -0.139 44.927 45.100 -0.057 0.000 0.922 347 G HN 1.124 nan 8.290 nan 0.000 0.514 348 F N -1.304 118.744 119.950 0.163 0.000 2.926 348 F HA 0.063 4.589 4.527 -0.001 0.000 0.288 348 F C 1.672 177.572 175.800 0.166 0.000 0.756 348 F CA 2.095 60.220 58.000 0.209 0.000 1.292 348 F CB -1.368 37.750 39.000 0.197 0.000 1.482 348 F HN 2.395 nan 8.300 nan 0.000 0.400 349 G N -1.510 107.401 108.800 0.184 0.000 2.334 349 G HA2 0.577 4.536 3.960 -0.001 0.000 0.315 349 G HA3 0.577 4.536 3.960 -0.001 0.000 0.315 349 G C 0.238 175.171 174.900 0.056 0.000 1.284 349 G CA 0.289 45.413 45.100 0.041 0.000 0.985 349 G HN 1.761 nan 8.290 nan 0.000 0.504 350 G N -1.967 106.848 108.800 0.026 0.000 2.709 350 G HA2 0.228 4.188 3.960 -0.001 0.000 0.228 350 G HA3 0.228 4.188 3.960 -0.001 0.000 0.228 350 G C 0.359 175.265 174.900 0.010 0.000 1.215 350 G CA 0.742 45.862 45.100 0.033 0.000 1.003 350 G HN 2.112 nan 8.290 nan 0.000 0.584 351 C N 0.495 119.805 119.300 0.018 0.000 2.668 351 C HA 0.994 5.453 4.460 -0.001 0.000 0.355 351 C C 0.615 175.606 174.990 0.002 0.000 1.277 351 C CA 0.520 59.542 59.018 0.006 0.000 1.787 351 C CB 1.326 29.082 27.740 0.027 0.000 2.233 351 C HN 1.386 nan 8.230 nan 0.000 0.495 352 T N -1.304 113.245 114.554 -0.009 0.000 2.906 352 T HA 0.696 5.045 4.350 -0.001 0.000 0.295 352 T C -1.126 173.585 174.700 0.018 0.000 1.061 352 T CA -0.602 61.491 62.100 -0.012 0.000 1.000 352 T CB 1.469 70.298 68.868 -0.065 0.000 1.103 352 T HN 0.712 nan 8.240 nan 0.000 0.486 353 V N 1.168 121.096 119.914 0.023 0.000 2.628 353 V HA 0.815 4.934 4.120 -0.001 0.000 0.306 353 V C -1.037 175.083 176.094 0.043 0.000 1.045 353 V CA -0.167 62.160 62.300 0.045 0.000 0.905 353 V CB 2.088 33.944 31.823 0.056 0.000 0.997 353 V HN 1.244 nan 8.190 nan 0.000 0.436 354 T N 7.094 121.681 114.554 0.054 0.000 2.921 354 T HA 0.519 4.869 4.350 -0.001 0.000 0.297 354 T C -1.097 173.645 174.700 0.071 0.000 1.013 354 T CA -0.295 61.837 62.100 0.053 0.000 0.990 354 T CB 1.430 70.316 68.868 0.030 0.000 1.023 354 T HN 0.524 nan 8.240 nan 0.000 0.447 355 L N 5.407 126.702 121.223 0.121 0.000 2.282 355 L HA 0.747 5.086 4.340 -0.001 0.000 0.288 355 L C -1.032 175.999 176.870 0.270 0.000 1.033 355 L CA -0.344 54.596 54.840 0.166 0.000 0.807 355 L CB 0.734 42.943 42.059 0.249 0.000 1.209 355 L HN 0.575 nan 8.230 nan 0.000 0.423 356 L N 1.079 122.437 121.223 0.226 0.000 2.828 356 L HA 0.582 4.921 4.340 -0.001 0.000 0.264 356 L C -0.602 176.360 176.870 0.154 0.000 1.106 356 L CA -1.141 53.772 54.840 0.122 0.000 0.955 356 L CB 0.802 42.825 42.059 -0.059 0.000 1.558 356 L HN 0.386 nan 8.230 nan 0.000 0.386 357 E N 0.394 120.582 120.200 -0.021 0.000 2.290 357 E HA 0.440 4.789 4.350 -0.001 0.000 0.277 357 E C 0.846 177.449 176.600 0.005 0.000 1.035 357 E CA 0.331 56.754 56.400 0.039 0.000 0.873 357 E CB 1.622 31.302 29.700 -0.033 0.000 1.029 357 E HN 0.762 nan 8.360 nan 0.000 0.419 358 A N 3.200 126.028 122.820 0.014 0.000 1.892 358 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 358 A C 2.138 179.708 177.584 -0.024 0.000 1.188 358 A CA 2.221 54.251 52.037 -0.013 0.000 0.631 358 A CB -0.670 18.322 19.000 -0.013 0.000 0.822 358 A HN 0.670 nan 8.150 nan 0.000 0.447 359 S N -0.131 115.560 115.700 -0.016 0.000 2.465 359 S HA 0.097 4.566 4.470 -0.001 0.000 0.241 359 S C 1.759 176.343 174.600 -0.025 0.000 1.000 359 S CA 1.141 59.328 58.200 -0.022 0.000 0.964 359 S CB -0.453 62.736 63.200 -0.017 0.000 0.763 359 S HN 0.921 nan 8.310 nan 0.000 0.512 360 A N 1.326 124.129 122.820 -0.029 0.000 2.132 360 A HA 0.635 4.954 4.320 -0.001 0.000 0.213 360 A C 2.351 179.914 177.584 -0.034 0.000 1.154 360 A CA 0.838 52.865 52.037 -0.017 0.000 0.753 360 A CB -1.065 17.913 19.000 -0.037 0.000 0.826 360 A HN 0.678 nan 8.150 nan 0.000 0.469 361 A N 1.519 124.303 122.820 -0.061 0.000 1.894 361 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 361 A C 0.323 177.819 177.584 -0.148 0.000 1.237 361 A CA 2.393 54.368 52.037 -0.104 0.000 0.660 361 A CB -1.927 17.019 19.000 -0.091 0.000 0.835 361 A HN 0.473 nan 8.150 nan 0.000 0.461 362 P HA -0.196 nan 4.420 nan 0.000 0.215 362 P C 1.588 178.852 177.300 -0.061 0.000 1.157 362 P CA 1.691 64.735 63.100 -0.092 0.000 0.868 362 P CB -0.458 31.223 31.700 -0.031 0.000 0.788 363 H N 0.235 119.247 119.070 -0.097 0.000 2.319 363 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 363 H C 0.888 176.169 175.328 -0.079 0.000 1.092 363 H CA 0.858 56.870 56.048 -0.061 0.000 1.302 363 H CB -0.330 29.400 29.762 -0.054 0.000 1.373 363 H HN -0.013 nan 8.280 nan 0.000 0.497 367 H N 1.392 120.431 119.070 -0.052 0.000 2.267 367 H HA -0.182 4.374 4.556 -0.001 0.000 0.291 367 H C 1.885 177.321 175.328 0.180 0.000 1.094 367 H CA 2.681 58.733 56.048 0.005 0.000 1.227 367 H CB -0.054 29.521 29.762 -0.312 0.000 1.351 367 H HN 0.179 nan 8.280 nan 0.000 0.483 368 I N 0.751 121.445 120.570 0.206 0.000 2.069 368 I HA -0.377 3.793 4.170 -0.001 0.000 0.237 368 I C 3.030 179.333 176.117 0.310 0.000 1.053 368 I CA 1.734 63.195 61.300 0.269 0.000 1.311 368 I CB -0.507 37.703 38.000 0.349 0.000 1.030 368 I HN 0.407 nan 8.210 nan 0.000 0.398 369 Q N 0.580 120.621 119.800 0.402 0.000 2.028 369 Q HA -0.319 4.021 4.340 -0.001 0.000 0.213 369 Q C 2.078 178.192 176.000 0.190 0.000 1.017 369 Q CA 2.586 58.585 55.803 0.327 0.000 0.875 369 Q CB -0.178 28.795 28.738 0.391 0.000 0.962 369 Q HN 0.537 nan 8.270 nan 0.000 0.413 370 E N -0.862 119.412 120.200 0.123 0.000 2.209 370 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 370 E C 1.470 177.917 176.600 -0.255 0.000 0.993 370 E CA 1.007 57.370 56.400 -0.061 0.000 0.819 370 E CB -0.211 29.432 29.700 -0.096 0.000 0.745 370 E HN 0.665 nan 8.360 nan 0.000 0.477 371 H N -1.367 117.647 119.070 -0.093 0.000 2.586 371 H HA 0.055 4.611 4.556 -0.001 0.000 0.273 371 H C -0.289 175.084 175.328 0.074 0.000 0.997 371 H CA -0.139 55.861 56.048 -0.078 0.000 1.177 371 H CB 0.286 29.920 29.762 -0.212 0.000 1.471 371 H HN 0.063 nan 8.280 nan 0.000 0.538 372 Y N 1.451 121.774 120.300 0.039 0.000 2.417 372 Y HA 0.380 4.930 4.550 -0.001 0.000 0.336 372 Y C 0.843 176.739 175.900 -0.007 0.000 0.961 372 Y CA -1.528 56.584 58.100 0.021 0.000 1.215 372 Y CB 0.914 39.379 38.460 0.008 0.000 1.120 372 Y HN 0.039 nan 8.280 nan 0.000 0.499 373 G N 3.865 112.449 108.800 -0.360 0.000 3.325 373 G HA2 0.412 4.371 3.960 -0.001 0.000 0.242 373 G HA3 0.412 4.371 3.960 -0.001 0.000 0.242 373 G C 0.285 174.784 174.900 -0.668 0.000 1.120 373 G CA 0.494 45.362 45.100 -0.386 0.000 1.778 373 G HN 1.008 nan 8.290 nan 0.000 0.610 374 G N -0.979 107.164 108.800 -1.095 0.000 2.706 374 G HA2 0.516 4.475 3.960 -0.001 0.000 0.307 374 G HA3 0.516 4.475 3.960 -0.001 0.000 0.307 374 G C -0.960 173.699 174.900 -0.402 0.000 1.307 374 G CA -0.512 44.052 45.100 -0.893 0.000 0.790 374 G HN 0.096 nan 8.290 nan 0.000 0.503 375 T N 1.079 115.582 114.554 -0.084 0.000 2.738 375 T HA 0.627 4.976 4.350 -0.001 0.000 0.298 375 T C 0.228 175.024 174.700 0.161 0.000 0.962 375 T CA 0.197 62.319 62.100 0.037 0.000 0.972 375 T CB 1.001 69.872 68.868 0.005 0.000 0.928 375 T HN 0.955 nan 8.240 nan 0.000 0.474 376 A N 3.530 126.401 122.820 0.085 0.000 2.317 376 A HA 0.726 5.045 4.320 -0.001 0.000 0.327 376 A C 0.320 177.667 177.584 -0.395 0.000 1.178 376 A CA -0.747 51.190 52.037 -0.168 0.000 0.817 376 A CB 0.675 19.450 19.000 -0.375 0.000 1.189 376 A HN 0.675 nan 8.150 nan 0.000 0.489 377 T N 1.977 116.291 114.554 -0.399 0.000 2.797 377 T HA 0.619 4.969 4.350 -0.001 0.000 0.279 377 T C -0.846 173.579 174.700 -0.459 0.000 0.991 377 T CA 0.092 61.966 62.100 -0.377 0.000 0.979 377 T CB 0.393 69.135 68.868 -0.210 0.000 0.943 377 T HN 0.360 nan 8.240 nan 0.000 0.444 378 F N 1.996 121.771 119.950 -0.292 0.000 2.482 378 F HA 0.575 5.102 4.527 -0.001 0.000 0.331 378 F C -0.709 174.839 175.800 -0.419 0.000 1.115 378 F CA -1.110 56.748 58.000 -0.236 0.000 0.955 378 F CB 1.559 40.474 39.000 -0.143 0.000 1.136 378 F HN 0.504 nan 8.300 nan 0.000 0.452 379 Y N 3.286 123.702 120.300 0.193 0.000 2.338 379 Y HA 0.458 5.007 4.550 -0.001 0.000 0.333 379 Y C -0.522 175.425 175.900 0.078 0.000 0.968 379 Y CA -0.891 57.275 58.100 0.110 0.000 1.123 379 Y CB 1.629 40.130 38.460 0.069 0.000 1.165 379 Y HN 0.398 nan 8.280 nan 0.000 0.452 380 L N 4.309 125.641 121.223 0.181 0.000 2.358 380 L HA 0.357 4.696 4.340 -0.001 0.000 0.274 380 L C -0.299 176.625 176.870 0.090 0.000 1.136 380 L CA -0.122 54.775 54.840 0.095 0.000 0.970 380 L CB -0.025 42.056 42.059 0.036 0.000 1.314 380 L HN 0.643 nan 8.230 nan 0.000 0.427 381 S N 2.286 118.037 115.700 0.085 0.000 2.616 381 S HA 0.543 5.013 4.470 -0.001 0.000 0.277 381 S C -0.376 174.233 174.600 0.016 0.000 1.234 381 S CA -0.710 57.523 58.200 0.055 0.000 1.028 381 S CB 1.894 65.123 63.200 0.048 0.000 0.988 381 S HN 0.486 nan 8.310 nan 0.000 0.522 382 Q N 0.401 120.207 119.800 0.010 0.000 2.331 382 Q HA 0.585 4.925 4.340 -0.001 0.000 0.272 382 Q C -0.951 175.047 176.000 -0.003 0.000 1.062 382 Q CA -0.756 55.043 55.803 -0.007 0.000 0.806 382 Q CB 2.110 30.845 28.738 -0.005 0.000 1.312 382 Q HN 0.855 nan 8.270 nan 0.000 0.431 383 A N 1.519 124.333 122.820 -0.011 0.000 2.548 383 A HA 0.452 4.771 4.320 -0.001 0.000 0.247 383 A C -0.190 177.407 177.584 0.021 0.000 1.067 383 A CA 0.649 52.689 52.037 0.005 0.000 0.757 383 A CB -0.106 18.897 19.000 0.005 0.000 0.996 383 A HN 0.695 nan 8.150 nan 0.000 0.504 384 A N 2.743 125.577 122.820 0.023 0.000 2.284 384 A HA 0.687 5.006 4.320 -0.001 0.000 0.317 384 A C -0.102 177.501 177.584 0.032 0.000 1.120 384 A CA -0.738 51.315 52.037 0.026 0.000 0.900 384 A CB 0.463 19.473 19.000 0.017 0.000 1.319 384 A HN 0.775 nan 8.150 nan 0.000 0.494 385 D N -0.497 119.919 120.400 0.027 0.000 2.354 385 D HA 0.458 5.098 4.640 -0.001 0.000 0.247 385 D C 0.840 177.152 176.300 0.021 0.000 1.138 385 D CA 0.573 54.588 54.000 0.024 0.000 0.958 385 D CB 1.238 42.049 40.800 0.019 0.000 1.144 385 D HN 0.651 nan 8.370 nan 0.000 0.458 386 G N -0.537 108.274 108.800 0.018 0.000 2.516 386 G HA2 0.412 4.371 3.960 -0.001 0.000 0.276 386 G HA3 0.412 4.371 3.960 -0.001 0.000 0.276 386 G C -0.301 174.606 174.900 0.012 0.000 1.390 386 G CA -0.156 44.954 45.100 0.016 0.000 1.050 386 G HN 0.543 nan 8.290 nan 0.000 0.519 387 A N -0.363 122.463 122.820 0.009 0.000 2.567 387 A HA 0.493 4.812 4.320 -0.001 0.000 0.240 387 A C 0.522 178.116 177.584 0.018 0.000 1.053 387 A CA 0.852 52.899 52.037 0.017 0.000 0.755 387 A CB -0.294 18.717 19.000 0.018 0.000 0.978 387 A HN 0.982 nan 8.150 nan 0.000 0.507 388 K N 1.158 121.572 120.400 0.023 0.000 2.562 388 K HA 0.557 4.877 4.320 -0.001 0.000 0.267 388 K C -1.622 174.989 176.600 0.019 0.000 0.938 388 K CA -0.922 55.376 56.287 0.018 0.000 0.840 388 K CB 1.301 33.808 32.500 0.012 0.000 1.390 388 K HN 0.272 nan 8.250 nan 0.000 0.428 389 V N 3.221 123.142 119.914 0.012 0.000 2.614 389 V HA 0.219 4.339 4.120 -0.001 0.000 0.291 389 V C -0.349 175.746 176.094 0.001 0.000 1.049 389 V CA -0.354 61.949 62.300 0.005 0.000 1.038 389 V CB 0.550 32.368 31.823 -0.008 0.000 0.980 389 V HN 0.553 nan 8.190 nan 0.000 0.481 390 L N 5.233 126.457 121.223 0.001 0.000 2.319 390 L HA 0.504 4.844 4.340 -0.001 0.000 0.281 390 L C -0.224 176.639 176.870 -0.013 0.000 1.005 390 L CA -0.414 54.424 54.840 -0.003 0.000 0.828 390 L CB 1.154 43.214 42.059 0.002 0.000 1.227 390 L HN 0.612 nan 8.230 nan 0.000 0.415 391 C N 3.035 122.326 119.300 -0.015 0.000 2.499 391 C HA 0.595 5.055 4.460 -0.001 0.000 0.386 391 C C 0.807 175.784 174.990 -0.021 0.000 1.293 391 C CA -1.242 57.763 59.018 -0.022 0.000 1.884 391 C CB -1.007 26.721 27.740 -0.021 0.000 2.509 391 C HN 0.640 nan 8.230 nan 0.000 0.566 392 L N 0.000 121.205 121.223 -0.030 0.000 2.949 392 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 392 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 392 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502