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 1xcr_1_A DATA FIRST_RESID 3 DATA SEQUENCE CAEFSFHVPS LEELAGVMQK GLKDNFADVQ VSVVDCPDLT KEPFTFPVKG DATA SEQUENCE ICGKTRIAEV GGVPYLLPLV NQKKVYDLNK IAKEIKLPGA FILGAGAGPF DATA SEQUENCE QTLGFNSEFM PVIQTESEHK PPVNGSYFAH VNPADGGCLL EKYSEKCHDF DATA SEQUENCE QCALLANLFA SEGQPGKVIE VKAKRRTGPL NFVTCMRETL EKHYGNKPIG DATA SEQUENCE MGGTFIIQKG KVKSHIMPAE FSSCPLNSDE EVNKWLHFYE MKAPLVCLPV DATA SEQUENCE FVSRDPGFDL RLEHTHFFSR HGEGGHYHYD TTPDIVEYLG YFLPAEFLYR DATA SEQUENCE IDQPKETHSI GRD 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.034 174.990 0.073 0.000 1.270 3 C CA 0.000 59.059 59.018 0.069 0.000 1.963 3 C CB 0.000 27.778 27.740 0.064 0.000 2.134 4 A N 4.343 127.193 122.820 0.050 0.000 2.317 4 A HA 0.794 5.123 4.320 0.016 0.000 0.327 4 A C -0.564 176.930 177.584 -0.150 0.000 1.178 4 A CA -0.273 51.773 52.037 0.014 0.000 0.817 4 A CB 0.898 19.977 19.000 0.131 0.000 1.189 4 A HN 0.898 nan 8.150 nan 0.000 0.489 5 E N 1.495 121.593 120.200 -0.170 0.000 2.179 5 E HA 0.594 4.953 4.350 0.016 0.000 0.275 5 E C -1.877 174.575 176.600 -0.247 0.000 0.945 5 E CA -0.393 55.753 56.400 -0.423 0.000 0.792 5 E CB 1.082 30.566 29.700 -0.359 0.000 1.125 5 E HN 0.531 nan 8.360 nan 0.000 0.397 6 F N 2.333 121.965 119.950 -0.529 0.000 2.569 6 F HA 0.386 4.923 4.527 0.016 0.000 0.312 6 F C -1.170 174.438 175.800 -0.320 0.000 1.109 6 F CA -0.574 57.205 58.000 -0.370 0.000 0.919 6 F CB 2.086 40.773 39.000 -0.521 0.000 1.211 6 F HN 0.265 nan 8.300 nan 0.000 0.446 7 S N 5.989 121.102 115.700 -0.978 0.000 2.430 7 S HA 0.432 4.912 4.470 0.016 0.000 0.289 7 S C -0.467 173.598 174.600 -0.890 0.000 1.143 7 S CA -0.334 57.437 58.200 -0.715 0.000 1.067 7 S CB 0.027 62.969 63.200 -0.429 0.000 0.964 7 S HN 0.494 nan 8.310 nan 0.000 0.485 8 F N 2.601 122.319 119.950 -0.386 0.000 2.444 8 F HA 0.136 4.673 4.527 0.016 0.000 0.331 8 F C 1.548 177.247 175.800 -0.168 0.000 1.167 8 F CA -0.335 57.579 58.000 -0.143 0.000 1.262 8 F CB 0.504 39.467 39.000 -0.062 0.000 1.196 8 F HN 0.519 nan 8.300 nan 0.000 0.583 9 H N 1.702 120.840 119.070 0.114 0.000 2.764 9 H HA 0.281 4.847 4.556 0.016 0.000 0.341 9 H C -1.046 174.233 175.328 -0.082 0.000 1.072 9 H CA 0.051 56.089 56.048 -0.016 0.000 1.444 9 H CB 1.010 30.762 29.762 -0.016 0.000 1.458 9 H HN 0.293 nan 8.280 nan 0.000 0.572 10 V N 8.245 127.910 119.914 -0.414 0.000 2.443 10 V HA 0.173 4.302 4.120 0.016 0.000 0.272 10 V C -2.037 173.891 176.094 -0.278 0.000 1.002 10 V CA -1.283 60.858 62.300 -0.266 0.000 0.840 10 V CB 0.855 32.555 31.823 -0.206 0.000 1.042 10 V HN 0.735 nan 8.190 nan 0.000 0.446 11 P HA 0.254 nan 4.420 nan 0.000 0.273 11 P C 0.247 177.536 177.300 -0.018 0.000 1.250 11 P CA -0.212 62.876 63.100 -0.020 0.000 0.793 11 P CB 0.373 32.143 31.700 0.116 0.000 1.011 12 S N 0.694 116.406 115.700 0.020 0.000 2.573 12 S HA -0.060 4.420 4.470 0.016 0.000 0.297 12 S C 1.241 175.858 174.600 0.028 0.000 1.280 12 S CA -0.440 57.773 58.200 0.022 0.000 1.061 12 S CB -0.496 62.725 63.200 0.034 0.000 0.812 12 S HN 0.307 nan 8.310 nan 0.000 0.500 13 L N 2.453 123.689 121.223 0.022 0.000 2.488 13 L HA -0.378 3.972 4.340 0.016 0.000 0.235 13 L C 2.830 179.724 176.870 0.040 0.000 1.170 13 L CA 2.804 57.665 54.840 0.034 0.000 0.810 13 L CB -2.080 40.001 42.059 0.036 0.000 1.014 13 L HN 0.866 nan 8.230 nan 0.000 0.417 14 E N -1.553 118.669 120.200 0.037 0.000 2.085 14 E HA -0.267 4.093 4.350 0.016 0.000 0.194 14 E C 2.028 178.651 176.600 0.039 0.000 0.994 14 E CA 1.144 57.565 56.400 0.036 0.000 0.801 14 E CB -0.400 29.319 29.700 0.033 0.000 0.743 14 E HN 0.725 nan 8.360 nan 0.000 0.453 15 E N 0.050 120.282 120.200 0.053 0.000 2.051 15 E HA -0.164 4.195 4.350 0.016 0.000 0.192 15 E C 2.268 178.905 176.600 0.061 0.000 0.991 15 E CA 1.193 57.635 56.400 0.069 0.000 0.799 15 E CB -0.191 29.586 29.700 0.128 0.000 0.748 15 E HN 0.321 nan 8.360 nan 0.000 0.449 16 L N 0.536 121.804 121.223 0.075 0.000 2.017 16 L HA -0.195 4.155 4.340 0.016 0.000 0.208 16 L C 2.717 179.606 176.870 0.031 0.000 1.073 16 L CA 1.136 56.015 54.840 0.065 0.000 0.745 16 L CB -0.573 41.508 42.059 0.036 0.000 0.894 16 L HN 0.246 nan 8.230 nan 0.000 0.432 17 A N 0.413 123.254 122.820 0.034 0.000 1.884 17 A HA -0.243 4.086 4.320 0.016 0.000 0.219 17 A C 2.377 179.966 177.584 0.010 0.000 1.197 17 A CA 2.209 54.265 52.037 0.031 0.000 0.637 17 A CB -1.487 17.535 19.000 0.037 0.000 0.827 17 A HN 0.480 nan 8.150 nan 0.000 0.450 18 G N -1.308 107.491 108.800 -0.002 0.000 2.422 18 G HA2 0.002 3.971 3.960 0.016 0.000 0.218 18 G HA3 0.002 3.971 3.960 0.016 0.000 0.218 18 G C 1.442 176.306 174.900 -0.059 0.000 1.140 18 G CA 1.126 46.213 45.100 -0.021 0.000 0.775 18 G HN 0.352 nan 8.290 nan 0.000 0.545 19 V N 0.827 120.679 119.914 -0.103 0.000 2.407 19 V HA -0.085 4.045 4.120 0.016 0.000 0.245 19 V C 2.832 178.877 176.094 -0.081 0.000 1.041 19 V CA 1.765 63.950 62.300 -0.191 0.000 1.040 19 V CB -0.285 31.322 31.823 -0.360 0.000 0.671 19 V HN 0.354 nan 8.190 nan 0.000 0.455 20 M N -0.626 118.952 119.600 -0.036 0.000 2.175 20 M HA -0.206 4.283 4.480 0.016 0.000 0.264 20 M C 2.307 178.599 176.300 -0.014 0.000 1.063 20 M CA 1.694 56.979 55.300 -0.025 0.000 1.119 20 M CB -0.393 32.196 32.600 -0.019 0.000 1.377 20 M HN 0.334 nan 8.290 nan 0.000 0.415 21 Q N 0.366 120.164 119.800 -0.004 0.000 2.079 21 Q HA -0.195 4.155 4.340 0.016 0.000 0.200 21 Q C 2.273 178.283 176.000 0.016 0.000 0.974 21 Q CA 1.724 57.534 55.803 0.010 0.000 0.840 21 Q CB 0.112 28.857 28.738 0.011 0.000 0.898 21 Q HN 0.267 nan 8.270 nan 0.000 0.430 22 K N -0.542 119.859 120.400 0.002 0.000 2.057 22 K HA -0.072 4.258 4.320 0.016 0.000 0.206 22 K C 1.967 178.577 176.600 0.017 0.000 1.050 22 K CA 1.293 57.585 56.287 0.008 0.000 0.935 22 K CB -1.074 31.424 32.500 -0.004 0.000 0.715 22 K HN 0.628 nan 8.250 nan 0.000 0.439 23 G N 0.751 109.557 108.800 0.010 0.000 2.480 23 G HA2 -0.224 3.746 3.960 0.016 0.000 0.216 23 G HA3 -0.224 3.746 3.960 0.016 0.000 0.216 23 G C 1.605 176.534 174.900 0.047 0.000 1.200 23 G CA 1.156 46.266 45.100 0.017 0.000 0.782 23 G HN 0.440 nan 8.290 nan 0.000 0.554 24 L N 0.138 121.398 121.223 0.062 0.000 2.127 24 L HA -0.072 4.278 4.340 0.016 0.000 0.211 24 L C 2.915 179.907 176.870 0.204 0.000 1.089 24 L CA 1.026 55.962 54.840 0.159 0.000 0.757 24 L CB -0.167 41.954 42.059 0.104 0.000 0.899 24 L HN 0.065 nan 8.230 nan 0.000 0.434 25 K N -0.221 120.248 120.400 0.116 0.000 2.211 25 K HA -0.175 4.155 4.320 0.016 0.000 0.204 25 K C 1.456 178.105 176.600 0.081 0.000 1.047 25 K CA 1.124 57.471 56.287 0.100 0.000 0.935 25 K CB -0.296 32.239 32.500 0.059 0.000 0.728 25 K HN 0.354 nan 8.250 nan 0.000 0.452 26 D N -0.037 120.400 120.400 0.061 0.000 2.277 26 D HA -0.081 4.569 4.640 0.016 0.000 0.208 26 D C 1.513 177.815 176.300 0.004 0.000 0.962 26 D CA 0.860 54.876 54.000 0.027 0.000 0.865 26 D CB 0.027 40.835 40.800 0.013 0.000 0.939 26 D HN 0.151 nan 8.370 nan 0.000 0.510 27 N N -1.477 117.238 118.700 0.025 0.000 2.414 27 N HA 0.072 4.822 4.740 0.016 0.000 0.177 27 N C -0.588 174.739 175.510 -0.306 0.000 1.062 27 N CA 0.234 53.207 53.050 -0.129 0.000 0.890 27 N CB 0.580 38.997 38.487 -0.117 0.000 1.070 27 N HN -0.101 nan 8.380 nan 0.000 0.454 28 F N -1.096 118.872 119.950 0.030 0.000 2.563 28 F HA 0.571 5.106 4.527 0.014 0.000 0.316 28 F C 0.962 176.780 175.800 0.028 0.000 1.076 28 F CA -0.993 57.032 58.000 0.042 0.000 0.921 28 F CB 1.579 40.617 39.000 0.063 0.000 1.209 28 F HN -0.148 nan 8.300 nan 0.000 0.462 29 A N 0.281 123.228 122.820 0.212 0.000 1.872 29 A HA -0.042 4.288 4.320 0.016 0.000 0.214 29 A C 0.284 177.931 177.584 0.106 0.000 1.187 29 A CA 1.491 53.598 52.037 0.117 0.000 0.614 29 A CB -0.368 18.680 19.000 0.081 0.000 0.826 29 A HN 0.655 nan 8.150 nan 0.000 0.442 30 D N -0.509 119.961 120.400 0.115 0.000 2.453 30 D HA 0.504 5.154 4.640 0.016 0.000 0.238 30 D C -1.287 175.042 176.300 0.049 0.000 1.088 30 D CA -0.089 53.950 54.000 0.065 0.000 0.854 30 D CB 1.247 42.071 40.800 0.040 0.000 1.076 30 D HN -0.027 nan 8.370 nan 0.000 0.533 31 V N 3.814 123.754 119.914 0.043 0.000 2.735 31 V HA 0.560 4.690 4.120 0.016 0.000 0.310 31 V C -0.570 175.530 176.094 0.010 0.000 1.061 31 V CA -0.781 61.531 62.300 0.019 0.000 0.913 31 V CB 1.994 33.847 31.823 0.050 0.000 1.005 31 V HN 0.543 nan 8.190 nan 0.000 0.428 32 Q N 2.722 122.519 119.800 -0.004 0.000 2.263 32 Q HA 0.682 5.031 4.340 0.016 0.000 0.262 32 Q C -2.316 173.686 176.000 0.005 0.000 0.984 32 Q CA -0.356 55.449 55.803 0.003 0.000 0.813 32 Q CB 2.453 31.191 28.738 -0.000 0.000 1.299 32 Q HN 0.578 nan 8.270 nan 0.000 0.428 33 V N 2.709 122.632 119.914 0.016 0.000 2.540 33 V HA 0.781 4.910 4.120 0.016 0.000 0.302 33 V C -0.613 175.499 176.094 0.030 0.000 1.035 33 V CA -0.422 61.894 62.300 0.027 0.000 0.873 33 V CB 1.671 33.514 31.823 0.033 0.000 0.992 33 V HN 0.878 nan 8.190 nan 0.000 0.428 34 S N 2.688 118.411 115.700 0.039 0.000 2.570 34 S HA 0.723 5.203 4.470 0.016 0.000 0.270 34 S C -1.172 173.463 174.600 0.057 0.000 1.149 34 S CA -0.837 57.388 58.200 0.042 0.000 0.837 34 S CB 1.763 64.986 63.200 0.038 0.000 1.124 34 S HN 0.431 nan 8.310 nan 0.000 0.465 35 V N 2.224 122.170 119.914 0.053 0.000 2.406 35 V HA 0.655 4.785 4.120 0.016 0.000 0.272 35 V C 0.300 176.430 176.094 0.059 0.000 1.043 35 V CA -0.133 62.203 62.300 0.060 0.000 0.915 35 V CB 0.342 32.194 31.823 0.048 0.000 0.988 35 V HN 1.082 nan 8.190 nan 0.000 0.466 36 V N 1.328 121.287 119.914 0.075 0.000 3.130 36 V HA 0.668 4.798 4.120 0.016 0.000 0.310 36 V C -0.613 175.510 176.094 0.048 0.000 1.158 36 V CA -1.153 61.188 62.300 0.068 0.000 1.029 36 V CB 2.262 34.145 31.823 0.100 0.000 1.057 36 V HN 0.600 nan 8.190 nan 0.000 0.436 37 D N 1.248 121.661 120.400 0.022 0.000 2.458 37 D HA 0.112 4.761 4.640 0.016 0.000 0.243 37 D C 0.179 176.449 176.300 -0.049 0.000 1.146 37 D CA 0.227 54.222 54.000 -0.007 0.000 0.877 37 D CB 1.056 41.847 40.800 -0.015 0.000 1.176 37 D HN 0.928 nan 8.370 nan 0.000 0.461 38 C N 5.438 124.691 119.300 -0.077 0.000 2.633 38 C HA 0.121 4.591 4.460 0.016 0.000 0.415 38 C C -1.684 173.159 174.990 -0.245 0.000 1.393 38 C CA -1.242 57.660 59.018 -0.193 0.000 1.700 38 C CB -0.633 27.022 27.740 -0.141 0.000 2.541 38 C HN 0.480 nan 8.230 nan 0.000 0.603 39 P HA 0.089 nan 4.420 nan 0.000 0.271 39 P C -0.674 176.483 177.300 -0.238 0.000 1.233 39 P CA 0.061 62.986 63.100 -0.291 0.000 0.789 39 P CB 0.372 31.866 31.700 -0.344 0.000 0.951 40 D N 1.086 121.403 120.400 -0.137 0.000 2.348 40 D HA 0.014 4.664 4.640 0.016 0.000 0.259 40 D C 1.033 177.272 176.300 -0.102 0.000 1.296 40 D CA 0.146 54.085 54.000 -0.101 0.000 0.931 40 D CB -0.163 40.604 40.800 -0.055 0.000 1.067 40 D HN 0.219 nan 8.370 nan 0.000 0.503 41 L N 2.972 124.097 121.223 -0.163 0.000 2.622 41 L HA -0.063 4.286 4.340 0.016 0.000 0.233 41 L C 2.266 179.087 176.870 -0.082 0.000 1.156 41 L CA 0.785 55.487 54.840 -0.230 0.000 0.866 41 L CB -0.518 41.342 42.059 -0.333 0.000 0.980 41 L HN 0.449 nan 8.230 nan 0.000 0.448 42 T N -3.867 110.675 114.554 -0.021 0.000 3.055 42 T HA 0.004 4.363 4.350 0.016 0.000 0.265 42 T C 1.034 175.757 174.700 0.039 0.000 1.111 42 T CA 0.231 62.349 62.100 0.031 0.000 1.118 42 T CB 0.051 68.928 68.868 0.014 0.000 0.909 42 T HN -0.003 nan 8.240 nan 0.000 0.501 43 K N 1.876 122.292 120.400 0.028 0.000 2.109 43 K HA 0.445 4.774 4.320 0.016 0.000 0.243 43 K C 0.150 176.766 176.600 0.027 0.000 1.006 43 K CA -0.456 55.847 56.287 0.027 0.000 0.917 43 K CB 0.675 33.182 32.500 0.013 0.000 1.081 43 K HN 0.191 nan 8.250 nan 0.000 0.468 44 E N 1.712 121.906 120.200 -0.011 0.000 2.415 44 E HA 0.037 4.397 4.350 0.016 0.000 0.262 44 E C -1.538 174.960 176.600 -0.170 0.000 1.038 44 E CA -0.956 55.400 56.400 -0.074 0.000 0.921 44 E CB 0.199 29.865 29.700 -0.058 0.000 0.950 44 E HN 0.444 nan 8.360 nan 0.000 0.438 45 P HA 0.159 nan 4.420 nan 0.000 0.255 45 P C 0.615 177.659 177.300 -0.427 0.000 1.248 45 P CA 0.461 63.310 63.100 -0.420 0.000 0.807 45 P CB 0.125 31.506 31.700 -0.532 0.000 1.150 46 F N 0.677 120.516 119.950 -0.185 0.000 2.118 46 F HA -0.015 4.522 4.527 0.017 0.000 0.293 46 F C 1.215 176.958 175.800 -0.094 0.000 1.102 46 F CA 1.062 58.835 58.000 -0.379 0.000 1.247 46 F CB -1.565 36.852 39.000 -0.972 0.000 1.017 46 F HN -0.239 nan 8.300 nan 0.000 0.475 47 T N 1.722 116.349 114.554 0.122 0.000 3.852 47 T HA -0.221 4.139 4.350 0.016 0.000 0.361 47 T C -0.231 174.698 174.700 0.382 0.000 0.759 47 T CA -0.003 62.218 62.100 0.202 0.000 1.899 47 T CB -2.097 66.888 68.868 0.195 0.000 1.822 47 T HN -0.084 nan 8.240 nan 0.000 0.778 48 F N 0.903 120.993 119.950 0.234 0.000 2.440 48 F HA 0.305 4.841 4.527 0.015 0.000 0.323 48 F C -0.740 175.082 175.800 0.036 0.000 1.192 48 F CA -2.356 55.754 58.000 0.183 0.000 1.252 48 F CB -0.168 38.922 39.000 0.150 0.000 1.214 48 F HN -0.061 nan 8.300 nan 0.000 0.578 49 P HA -0.003 nan 4.420 nan 0.000 0.242 49 P C -0.231 177.012 177.300 -0.095 0.000 1.197 49 P CA 0.865 63.993 63.100 0.048 0.000 0.765 49 P CB -0.034 31.717 31.700 0.084 0.000 0.936 50 V N -4.609 115.155 119.914 -0.250 0.000 3.130 50 V HA 0.448 4.577 4.120 0.016 0.000 0.310 50 V C 1.069 177.050 176.094 -0.188 0.000 1.158 50 V CA -1.037 61.077 62.300 -0.310 0.000 1.029 50 V CB 2.334 33.783 31.823 -0.623 0.000 1.057 50 V HN -0.372 nan 8.190 nan 0.000 0.436 51 K N 1.190 121.508 120.400 -0.137 0.000 2.305 51 K HA 0.430 4.760 4.320 0.016 0.000 0.199 51 K C 0.765 177.306 176.600 -0.099 0.000 1.047 51 K CA 1.097 57.327 56.287 -0.094 0.000 0.976 51 K CB 0.322 32.780 32.500 -0.070 0.000 0.765 51 K HN 1.010 nan 8.250 nan 0.000 0.474 52 G N 0.352 109.099 108.800 -0.087 0.000 2.827 52 G HA2 0.413 4.383 3.960 0.016 0.000 0.296 52 G HA3 0.413 4.383 3.960 0.016 0.000 0.296 52 G C -0.332 174.617 174.900 0.081 0.000 1.362 52 G CA -0.758 44.324 45.100 -0.030 0.000 0.809 52 G HN 0.132 nan 8.290 nan 0.000 0.522 53 I N -2.259 118.404 120.570 0.155 0.000 3.947 53 I HA 0.417 4.597 4.170 0.016 0.000 0.327 53 I C -0.197 176.075 176.117 0.258 0.000 1.519 53 I CA -0.484 61.007 61.300 0.318 0.000 1.122 53 I CB 0.048 38.314 38.000 0.442 0.000 1.146 53 I HN 0.128 nan 8.210 nan 0.000 0.442 54 C N 2.075 121.462 119.300 0.144 0.000 2.351 54 C HA 0.877 5.347 4.460 0.016 0.000 0.359 54 C C 0.928 175.960 174.990 0.070 0.000 1.193 54 C CA 0.145 59.227 59.018 0.107 0.000 2.270 54 C CB 0.342 28.122 27.740 0.067 0.000 2.369 54 C HN 0.824 nan 8.230 nan 0.000 0.553 55 G N 2.159 110.991 108.800 0.054 0.000 3.421 55 G HA2 -0.009 3.961 3.960 0.016 0.000 0.686 55 G HA3 -0.009 3.961 3.960 0.016 0.000 0.686 55 G C -0.318 174.594 174.900 0.020 0.000 1.056 55 G CA -0.513 44.606 45.100 0.032 0.000 0.891 55 G HN 0.936 nan 8.290 nan 0.000 0.514 56 K N -0.008 120.411 120.400 0.032 0.000 3.278 56 K HA -0.213 4.117 4.320 0.016 0.000 0.270 56 K C 1.169 177.788 176.600 0.032 0.000 0.955 56 K CA 1.408 57.727 56.287 0.054 0.000 0.723 56 K CB -1.707 30.819 32.500 0.043 0.000 1.382 56 K HN 1.719 nan 8.250 nan 0.000 0.461 57 T N -0.135 114.428 114.554 0.014 0.000 2.916 57 T HA 0.367 4.726 4.350 0.016 0.000 0.303 57 T C 0.325 175.039 174.700 0.023 0.000 1.025 57 T CA -0.505 61.549 62.100 -0.077 0.000 1.142 57 T CB 1.209 70.092 68.868 0.025 0.000 0.947 57 T HN 0.514 nan 8.240 nan 0.000 0.544 58 R N 1.637 122.096 120.500 -0.070 0.000 2.663 58 R HA 0.625 4.975 4.340 0.016 0.000 0.267 58 R C -1.733 174.619 176.300 0.087 0.000 1.038 58 R CA -1.062 55.132 56.100 0.157 0.000 0.886 58 R CB 1.193 31.684 30.300 0.318 0.000 1.249 58 R HN 0.589 nan 8.270 nan 0.000 0.463 59 I N 1.282 122.010 120.570 0.263 0.000 2.460 59 I HA 0.593 4.772 4.170 0.016 0.000 0.298 59 I C -0.303 175.940 176.117 0.210 0.000 0.989 59 I CA -0.943 60.496 61.300 0.233 0.000 1.173 59 I CB 2.120 40.304 38.000 0.307 0.000 1.338 59 I HN 0.846 nan 8.210 nan 0.000 0.456 60 A N 4.655 127.549 122.820 0.124 0.000 2.331 60 A HA 0.638 4.967 4.320 0.016 0.000 0.320 60 A C -0.751 176.862 177.584 0.048 0.000 1.138 60 A CA -0.462 51.625 52.037 0.083 0.000 0.790 60 A CB 1.194 20.201 19.000 0.012 0.000 1.206 60 A HN 0.717 nan 8.150 nan 0.000 0.470 61 E N 2.199 122.415 120.200 0.026 0.000 2.145 61 E HA 0.544 4.904 4.350 0.016 0.000 0.262 61 E C -1.471 175.104 176.600 -0.042 0.000 0.883 61 E CA -0.331 56.075 56.400 0.009 0.000 0.748 61 E CB 1.334 31.048 29.700 0.023 0.000 1.140 61 E HN 0.369 nan 8.360 nan 0.000 0.417 62 V N 5.003 124.860 119.914 -0.095 0.000 2.459 62 V HA 0.723 4.853 4.120 0.016 0.000 0.295 62 V C 1.143 177.121 176.094 -0.194 0.000 1.029 62 V CA 0.103 62.266 62.300 -0.228 0.000 0.874 62 V CB 0.746 32.313 31.823 -0.428 0.000 0.985 62 V HN 1.031 nan 8.190 nan 0.000 0.438 63 G N 3.803 112.541 108.800 -0.105 0.000 2.596 63 G HA2 0.251 4.220 3.960 0.016 0.000 0.295 63 G HA3 0.251 4.220 3.960 0.016 0.000 0.295 63 G C 0.403 175.205 174.900 -0.163 0.000 1.240 63 G CA 0.185 45.324 45.100 0.065 0.000 0.985 63 G HN 2.213 nan 8.290 nan 0.000 0.555 64 G N -4.284 104.425 108.800 -0.152 0.000 2.316 64 G HA2 0.537 4.506 3.960 0.016 0.000 0.296 64 G HA3 0.537 4.506 3.960 0.016 0.000 0.296 64 G C 0.454 175.315 174.900 -0.064 0.000 1.399 64 G CA 0.388 45.402 45.100 -0.144 0.000 0.833 64 G HN 1.569 nan 8.290 nan 0.000 0.565 65 V N 0.734 120.633 119.914 -0.024 0.000 2.392 65 V HA -0.079 4.050 4.120 0.016 0.000 0.249 65 V C -0.171 175.940 176.094 0.028 0.000 1.059 65 V CA 2.563 64.898 62.300 0.057 0.000 1.051 65 V CB -0.905 30.969 31.823 0.085 0.000 0.658 65 V HN 0.572 nan 8.190 nan 0.000 0.455 66 P HA -0.123 nan 4.420 nan 0.000 0.229 66 P C 0.979 178.326 177.300 0.079 0.000 1.150 66 P CA 1.128 64.127 63.100 -0.168 0.000 0.765 66 P CB -0.111 31.327 31.700 -0.437 0.000 0.783 67 Y N -1.708 118.618 120.300 0.043 0.000 2.523 67 Y HA 0.102 4.661 4.550 0.015 0.000 0.279 67 Y C 1.903 177.812 175.900 0.015 0.000 1.139 67 Y CA -0.230 57.897 58.100 0.045 0.000 1.296 67 Y CB -0.849 37.666 38.460 0.090 0.000 1.045 67 Y HN -0.058 nan 8.280 nan 0.000 0.538 68 L N -0.933 120.406 121.223 0.193 0.000 2.253 68 L HA 0.294 4.644 4.340 0.016 0.000 0.205 68 L C 0.038 176.920 176.870 0.020 0.000 1.078 68 L CA 1.231 56.129 54.840 0.097 0.000 0.805 68 L CB 0.095 42.280 42.059 0.210 0.000 0.963 68 L HN -0.096 nan 8.230 nan 0.000 0.459 69 L N -1.004 120.279 121.223 0.100 0.000 2.371 69 L HA 0.417 4.767 4.340 0.016 0.000 0.262 69 L C -1.832 175.131 176.870 0.155 0.000 1.006 69 L CA -1.694 53.182 54.840 0.059 0.000 0.818 69 L CB 1.478 43.580 42.059 0.071 0.000 1.354 69 L HN -0.319 nan 8.230 nan 0.000 0.415 70 P HA -0.006 nan 4.420 nan 0.000 0.218 70 P C -0.216 177.017 177.300 -0.112 0.000 1.149 70 P CA 1.122 64.160 63.100 -0.103 0.000 0.817 70 P CB 0.332 31.962 31.700 -0.116 0.000 0.785 71 L N -1.530 119.645 121.223 -0.079 0.000 2.342 71 L HA 0.405 4.755 4.340 0.016 0.000 0.271 71 L C -0.024 176.769 176.870 -0.128 0.000 1.008 71 L CA -1.236 53.537 54.840 -0.113 0.000 0.818 71 L CB 2.329 44.337 42.059 -0.085 0.000 1.296 71 L HN -0.337 nan 8.230 nan 0.000 0.427 72 V N 2.244 122.017 119.914 -0.234 0.000 2.649 72 V HA 0.215 4.345 4.120 0.016 0.000 0.292 72 V C -0.184 175.743 176.094 -0.278 0.000 1.055 72 V CA -0.262 61.819 62.300 -0.364 0.000 1.023 72 V CB 1.403 32.679 31.823 -0.913 0.000 0.992 72 V HN 0.802 nan 8.190 nan 0.000 0.480 73 N N 4.836 123.411 118.700 -0.208 0.000 2.589 73 N HA 0.287 5.037 4.740 0.016 0.000 0.232 73 N C 0.640 176.038 175.510 -0.187 0.000 1.015 73 N CA -0.030 52.910 53.050 -0.183 0.000 0.931 73 N CB 1.282 39.667 38.487 -0.170 0.000 1.150 73 N HN 0.743 nan 8.380 nan 0.000 0.512 74 Q N 1.608 121.284 119.800 -0.208 0.000 2.500 74 Q HA -0.026 4.324 4.340 0.016 0.000 0.213 74 Q C 0.646 176.715 176.000 0.114 0.000 0.974 74 Q CA 0.817 56.582 55.803 -0.065 0.000 0.918 74 Q CB 0.291 28.908 28.738 -0.202 0.000 0.980 74 Q HN 0.544 nan 8.270 nan 0.000 0.505 75 K N 0.533 120.908 120.400 -0.042 0.000 2.439 75 K HA -0.005 4.325 4.320 0.016 0.000 0.197 75 K C 0.261 176.749 176.600 -0.186 0.000 1.041 75 K CA 0.447 56.680 56.287 -0.090 0.000 0.970 75 K CB 0.268 32.699 32.500 -0.115 0.000 0.773 75 K HN -0.084 nan 8.250 nan 0.000 0.479 76 K N 2.268 122.541 120.400 -0.211 0.000 2.111 76 K HA 0.082 4.411 4.320 0.016 0.000 0.249 76 K C -0.312 175.997 176.600 -0.484 0.000 1.157 76 K CA 0.016 56.071 56.287 -0.386 0.000 1.048 76 K CB 0.094 32.389 32.500 -0.343 0.000 1.498 76 K HN -0.029 nan 8.250 nan 0.000 0.344 77 V N -0.165 119.357 119.914 -0.653 0.000 2.715 77 V HA 0.655 4.785 4.120 0.016 0.000 0.310 77 V C -0.931 174.698 176.094 -0.775 0.000 1.054 77 V CA -0.991 60.957 62.300 -0.585 0.000 0.928 77 V CB 1.228 32.830 31.823 -0.367 0.000 1.007 77 V HN 0.382 nan 8.190 nan 0.000 0.437 78 Y N 0.915 121.149 120.300 -0.110 0.000 2.576 78 Y HA 0.706 5.265 4.550 0.015 0.000 0.346 78 Y C -0.444 175.412 175.900 -0.073 0.000 1.018 78 Y CA -0.948 57.110 58.100 -0.070 0.000 1.050 78 Y CB 1.983 40.418 38.460 -0.043 0.000 1.280 78 Y HN 0.781 nan 8.280 nan 0.000 0.474 79 D N 1.813 122.290 120.400 0.128 0.000 2.471 79 D HA 0.270 4.920 4.640 0.016 0.000 0.245 79 D C 0.190 176.526 176.300 0.059 0.000 1.116 79 D CA -0.195 53.858 54.000 0.087 0.000 0.853 79 D CB 1.572 42.414 40.800 0.070 0.000 1.123 79 D HN 0.652 nan 8.370 nan 0.000 0.540 80 L N 3.570 124.833 121.223 0.066 0.000 2.201 80 L HA -0.112 4.238 4.340 0.016 0.000 0.212 80 L C 2.090 178.875 176.870 -0.141 0.000 1.105 80 L CA 0.621 55.458 54.840 -0.005 0.000 0.775 80 L CB -0.310 41.785 42.059 0.059 0.000 0.913 80 L HN 0.377 nan 8.230 nan 0.000 0.440 81 N N 0.441 118.969 118.700 -0.286 0.000 2.188 81 N HA -0.176 4.574 4.740 0.016 0.000 0.184 81 N C 1.737 177.097 175.510 -0.249 0.000 1.018 81 N CA 1.385 54.134 53.050 -0.502 0.000 0.858 81 N CB 0.103 37.994 38.487 -0.994 0.000 0.989 81 N HN 0.196 nan 8.380 nan 0.000 0.426 82 K N -0.155 120.162 120.400 -0.137 0.000 2.103 82 K HA 0.036 4.365 4.320 0.016 0.000 0.204 82 K C 1.973 178.519 176.600 -0.090 0.000 1.052 82 K CA 0.858 57.093 56.287 -0.086 0.000 0.945 82 K CB -0.045 32.436 32.500 -0.031 0.000 0.722 82 K HN 0.238 nan 8.250 nan 0.000 0.443 83 I N 1.340 121.861 120.570 -0.082 0.000 2.208 83 I HA -0.305 3.875 4.170 0.016 0.000 0.245 83 I C 2.496 178.520 176.117 -0.155 0.000 1.097 83 I CA 1.084 62.324 61.300 -0.100 0.000 1.363 83 I CB -0.384 37.565 38.000 -0.085 0.000 1.051 83 I HN 0.152 nan 8.210 nan 0.000 0.413 84 A N 0.862 123.583 122.820 -0.164 0.000 1.908 84 A HA -0.251 4.079 4.320 0.016 0.000 0.218 84 A C 2.307 179.774 177.584 -0.194 0.000 1.181 84 A CA 1.812 53.738 52.037 -0.184 0.000 0.627 84 A CB -0.449 18.445 19.000 -0.177 0.000 0.818 84 A HN 0.371 nan 8.150 nan 0.000 0.445 85 K N -0.813 119.487 120.400 -0.166 0.000 2.103 85 K HA -0.103 4.226 4.320 0.016 0.000 0.204 85 K C 2.051 178.545 176.600 -0.176 0.000 1.052 85 K CA 1.260 57.456 56.287 -0.152 0.000 0.945 85 K CB -0.107 32.324 32.500 -0.114 0.000 0.722 85 K HN 0.642 nan 8.250 nan 0.000 0.443 86 E N 1.292 121.388 120.200 -0.174 0.000 2.110 86 E HA -0.148 4.212 4.350 0.016 0.000 0.193 86 E C 1.597 177.996 176.600 -0.335 0.000 0.988 86 E CA 0.914 57.205 56.400 -0.182 0.000 0.804 86 E CB 0.029 29.656 29.700 -0.121 0.000 0.745 86 E HN 0.407 nan 8.360 nan 0.000 0.458 87 I N -2.154 118.127 120.570 -0.482 0.000 3.749 87 I HA 0.139 4.319 4.170 0.016 0.000 0.314 87 I C -0.406 175.199 176.117 -0.854 0.000 1.278 87 I CA 0.031 60.715 61.300 -1.028 0.000 1.158 87 I CB -0.049 37.426 38.000 -0.874 0.000 1.018 87 I HN -0.048 nan 8.210 nan 0.000 0.435 88 K N 0.772 120.892 120.400 -0.466 0.000 3.192 88 K HA -0.168 4.162 4.320 0.016 0.000 0.278 88 K C -0.275 176.192 176.600 -0.221 0.000 1.164 88 K CA 0.491 56.600 56.287 -0.296 0.000 0.816 88 K CB -1.650 30.685 32.500 -0.274 0.000 1.256 88 K HN 0.422 nan 8.250 nan 0.000 0.497 89 L N 0.036 121.131 121.223 -0.214 0.000 2.475 89 L HA 0.336 4.685 4.340 0.016 0.000 0.253 89 L C -2.728 174.065 176.870 -0.128 0.000 1.483 89 L CA -1.692 53.060 54.840 -0.146 0.000 0.869 89 L CB 1.105 43.082 42.059 -0.136 0.000 1.086 89 L HN -0.218 nan 8.230 nan 0.000 0.514 90 P HA 0.342 nan 4.420 nan 0.000 0.268 90 P C 0.831 178.089 177.300 -0.070 0.000 1.205 90 P CA 0.844 63.887 63.100 -0.096 0.000 0.771 90 P CB 0.794 32.448 31.700 -0.077 0.000 0.858 91 G N 1.368 110.128 108.800 -0.067 0.000 2.148 91 G HA2 -0.178 3.792 3.960 0.016 0.000 0.254 91 G HA3 -0.178 3.792 3.960 0.016 0.000 0.254 91 G C 0.462 175.355 174.900 -0.012 0.000 0.981 91 G CA -0.035 45.047 45.100 -0.030 0.000 0.670 91 G HN 0.847 nan 8.290 nan 0.000 0.528 92 A N -0.301 122.493 122.820 -0.044 0.000 2.531 92 A HA 0.508 4.838 4.320 0.016 0.000 0.236 92 A C 0.102 177.714 177.584 0.046 0.000 1.062 92 A CA 0.313 52.332 52.037 -0.029 0.000 0.760 92 A CB 0.232 19.172 19.000 -0.100 0.000 0.995 92 A HN 1.432 nan 8.150 nan 0.000 0.501 93 F N 2.888 122.791 119.950 -0.078 0.000 2.411 93 F HA 0.610 5.147 4.527 0.016 0.000 0.350 93 F C -0.308 175.442 175.800 -0.083 0.000 1.114 93 F CA -1.117 56.846 58.000 -0.062 0.000 1.135 93 F CB 0.467 39.447 39.000 -0.033 0.000 1.120 93 F HN 0.396 nan 8.300 nan 0.000 0.495 94 I N 7.625 127.779 120.570 -0.693 0.000 2.406 94 I HA 0.377 4.557 4.170 0.016 0.000 0.290 94 I C -0.853 174.842 176.117 -0.704 0.000 0.999 94 I CA -0.640 60.331 61.300 -0.548 0.000 1.124 94 I CB 1.710 39.553 38.000 -0.261 0.000 1.289 94 I HN 0.486 nan 8.210 nan 0.000 0.441 95 L N 4.951 125.906 121.223 -0.447 0.000 2.301 95 L HA 0.949 5.299 4.340 0.016 0.000 0.264 95 L C 0.479 177.304 176.870 -0.074 0.000 1.016 95 L CA -0.410 54.263 54.840 -0.278 0.000 0.821 95 L CB 2.080 44.038 42.059 -0.169 0.000 1.346 95 L HN 0.845 nan 8.230 nan 0.000 0.429 96 G N 0.706 109.479 108.800 -0.044 0.000 2.384 96 G HA2 0.455 4.424 3.960 0.016 0.000 0.150 96 G HA3 0.455 4.424 3.960 0.016 0.000 0.150 96 G C -2.025 172.809 174.900 -0.111 0.000 1.269 96 G CA 0.123 45.204 45.100 -0.033 0.000 1.094 96 G HN 0.959 nan 8.290 nan 0.000 0.467 97 A N -0.974 121.702 122.820 -0.240 0.000 2.488 97 A HA 1.057 5.387 4.320 0.016 0.000 0.295 97 A C -0.001 177.313 177.584 -0.451 0.000 1.045 97 A CA 0.709 52.354 52.037 -0.654 0.000 0.703 97 A CB 1.406 19.586 19.000 -1.366 0.000 1.271 97 A HN 2.544 nan 8.150 nan 0.000 0.400 98 G N -0.385 108.294 108.800 -0.203 0.000 2.548 98 G HA2 0.756 4.725 3.960 0.016 0.000 0.301 98 G HA3 0.756 4.725 3.960 0.016 0.000 0.301 98 G C -0.538 174.593 174.900 0.385 0.000 1.349 98 G CA 0.176 45.369 45.100 0.155 0.000 0.792 98 G HN 1.864 nan 8.290 nan 0.000 0.481 99 A N -0.715 122.321 122.820 0.360 0.000 2.354 99 A HA 0.745 5.075 4.320 0.016 0.000 0.269 99 A C 0.982 178.672 177.584 0.177 0.000 1.109 99 A CA 0.521 52.782 52.037 0.375 0.000 0.800 99 A CB 0.342 19.598 19.000 0.427 0.000 1.045 99 A HN 1.840 nan 8.150 nan 0.000 0.489 100 G N 0.990 109.890 108.800 0.166 0.000 2.606 100 G HA2 0.497 4.467 3.960 0.016 0.000 0.252 100 G HA3 0.497 4.467 3.960 0.016 0.000 0.252 100 G C -2.448 172.229 174.900 -0.372 0.000 1.206 100 G CA -1.217 43.758 45.100 -0.209 0.000 0.861 100 G HN 0.568 nan 8.290 nan 0.000 0.561 101 P HA 0.096 nan 4.420 nan 0.000 0.268 101 P C 0.637 177.633 177.300 -0.507 0.000 1.541 101 P CA -0.453 62.268 63.100 -0.631 0.000 1.093 101 P CB -0.063 31.284 31.700 -0.588 0.000 1.551 102 F N 2.640 122.499 119.950 -0.152 0.000 2.250 102 F HA -0.190 4.346 4.527 0.015 0.000 0.301 102 F C 2.008 177.722 175.800 -0.144 0.000 1.077 102 F CA 0.924 58.835 58.000 -0.148 0.000 1.348 102 F CB -1.562 37.464 39.000 0.044 0.000 1.040 102 F HN 0.171 nan 8.300 nan 0.000 0.509 103 Q N 1.922 121.511 119.800 -0.352 0.000 2.436 103 Q HA -0.100 4.250 4.340 0.016 0.000 0.209 103 Q C 1.360 177.275 176.000 -0.142 0.000 0.965 103 Q CA 1.880 57.597 55.803 -0.143 0.000 0.910 103 Q CB -1.148 27.444 28.738 -0.244 0.000 0.980 103 Q HN 0.645 nan 8.270 nan 0.000 0.491 104 T N -2.965 111.466 114.554 -0.204 0.000 2.999 104 T HA 0.250 4.610 4.350 0.016 0.000 0.247 104 T C 1.983 176.536 174.700 -0.245 0.000 1.012 104 T CA -0.087 61.913 62.100 -0.168 0.000 1.048 104 T CB -0.342 68.464 68.868 -0.103 0.000 1.020 104 T HN 0.132 nan 8.240 nan 0.000 0.478 105 L N 0.989 121.974 121.223 -0.398 0.000 2.209 105 L HA 0.353 4.703 4.340 0.016 0.000 0.207 105 L C 2.249 178.659 176.870 -0.768 0.000 1.094 105 L CA 1.005 55.399 54.840 -0.744 0.000 0.790 105 L CB -0.547 40.779 42.059 -1.221 0.000 0.932 105 L HN 0.645 nan 8.230 nan 0.000 0.447 106 G N 0.246 108.782 108.800 -0.440 0.000 2.143 106 G HA2 -0.296 3.673 3.960 0.016 0.000 0.249 106 G HA3 -0.296 3.673 3.960 0.016 0.000 0.249 106 G C 0.050 174.925 174.900 -0.042 0.000 0.981 106 G CA 0.297 45.296 45.100 -0.168 0.000 0.665 106 G HN 0.347 nan 8.290 nan 0.000 0.528 107 F N -1.799 118.153 119.950 0.003 0.000 2.713 107 F HA 0.633 5.173 4.527 0.020 0.000 0.311 107 F C -0.510 175.289 175.800 -0.001 0.000 1.141 107 F CA -1.984 56.004 58.000 -0.019 0.000 0.939 107 F CB 0.429 39.405 39.000 -0.040 0.000 1.325 107 F HN 0.025 nan 8.300 nan 0.000 0.453 108 N N 0.383 119.203 118.700 0.200 0.000 2.482 108 N HA 0.596 5.345 4.740 0.016 0.000 0.260 108 N C -0.966 174.739 175.510 0.324 0.000 1.236 108 N CA 0.397 53.527 53.050 0.133 0.000 0.938 108 N CB 0.869 39.265 38.487 -0.151 0.000 1.128 108 N HN 0.889 nan 8.380 nan 0.000 0.448 109 S N 0.448 116.337 115.700 0.315 0.000 2.578 109 S HA 0.206 4.686 4.470 0.016 0.000 0.272 109 S C -1.759 173.069 174.600 0.379 0.000 1.145 109 S CA -1.107 57.331 58.200 0.397 0.000 0.835 109 S CB 1.586 65.106 63.200 0.532 0.000 1.104 109 S HN 0.373 nan 8.310 nan 0.000 0.458 110 E N 0.994 121.401 120.200 0.345 0.000 2.229 110 E HA 0.448 4.808 4.350 0.016 0.000 0.283 110 E C -1.403 175.462 176.600 0.442 0.000 1.030 110 E CA -0.173 56.416 56.400 0.315 0.000 0.836 110 E CB 0.809 30.484 29.700 -0.040 0.000 1.068 110 E HN 0.539 nan 8.360 nan 0.000 0.401 111 F N 2.279 122.432 119.950 0.338 0.000 2.443 111 F HA 0.310 4.846 4.527 0.015 0.000 0.335 111 F C -0.219 175.754 175.800 0.288 0.000 1.104 111 F CA -1.030 57.124 58.000 0.257 0.000 1.013 111 F CB 1.077 40.153 39.000 0.126 0.000 1.136 111 F HN 0.254 nan 8.300 nan 0.000 0.470 112 M N 8.279 127.750 119.600 -0.215 0.000 2.325 112 M HA 0.297 4.787 4.480 0.016 0.000 0.305 112 M C -2.475 173.638 176.300 -0.312 0.000 1.047 112 M CA -2.577 52.669 55.300 -0.089 0.000 0.981 112 M CB 0.630 33.282 32.600 0.086 0.000 1.307 112 M HN 0.142 nan 8.290 nan 0.000 0.418 113 P HA 0.142 nan 4.420 nan 0.000 0.271 113 P C -0.760 176.434 177.300 -0.177 0.000 1.226 113 P CA -0.003 62.984 63.100 -0.188 0.000 0.765 113 P CB 0.785 32.504 31.700 0.030 0.000 0.835 114 V N 6.118 125.928 119.914 -0.173 0.000 2.443 114 V HA 0.369 4.499 4.120 0.016 0.000 0.272 114 V C 0.094 176.170 176.094 -0.031 0.000 1.002 114 V CA -0.170 62.016 62.300 -0.191 0.000 0.840 114 V CB 0.697 32.459 31.823 -0.101 0.000 1.042 114 V HN 0.440 nan 8.190 nan 0.000 0.446 115 I N 3.180 123.703 120.570 -0.077 0.000 2.512 115 I HA 0.408 4.588 4.170 0.016 0.000 0.287 115 I C -0.497 175.761 176.117 0.235 0.000 1.069 115 I CA -0.767 60.605 61.300 0.119 0.000 1.056 115 I CB 2.439 40.511 38.000 0.122 0.000 1.229 115 I HN 0.442 nan 8.210 nan 0.000 0.429 116 Q N 5.804 125.804 119.800 0.335 0.000 2.361 116 Q HA 0.256 4.605 4.340 0.016 0.000 0.250 116 Q C -0.039 176.056 176.000 0.158 0.000 1.023 116 Q CA -0.319 55.651 55.803 0.279 0.000 0.915 116 Q CB 0.642 29.500 28.738 0.199 0.000 1.238 116 Q HN 0.747 nan 8.270 nan 0.000 0.451 117 T N 0.334 114.909 114.554 0.036 0.000 2.788 117 T HA 0.261 4.621 4.350 0.016 0.000 0.287 117 T C -0.104 174.539 174.700 -0.094 0.000 1.007 117 T CA -0.655 61.351 62.100 -0.156 0.000 1.005 117 T CB 1.072 69.791 68.868 -0.248 0.000 1.012 117 T HN 0.477 nan 8.240 nan 0.000 0.530 118 E N 0.221 120.316 120.200 -0.174 0.000 2.313 118 E HA 0.498 4.858 4.350 0.016 0.000 0.276 118 E C -0.034 176.537 176.600 -0.048 0.000 1.031 118 E CA -0.223 56.145 56.400 -0.054 0.000 0.857 118 E CB 0.540 30.222 29.700 -0.030 0.000 1.040 118 E HN 1.023 nan 8.360 nan 0.000 0.408 119 S N 0.943 116.643 115.700 0.001 0.000 2.705 119 S HA 0.316 4.796 4.470 0.016 0.000 0.280 119 S C 1.158 175.790 174.600 0.053 0.000 1.174 119 S CA -0.001 58.208 58.200 0.015 0.000 0.823 119 S CB 1.223 64.432 63.200 0.015 0.000 1.162 119 S HN 0.651 nan 8.310 nan 0.000 0.487 120 E N -0.098 120.157 120.200 0.092 0.000 2.204 120 E HA -0.135 4.224 4.350 0.016 0.000 0.195 120 E C 0.773 177.451 176.600 0.130 0.000 0.990 120 E CA 1.789 58.264 56.400 0.126 0.000 0.821 120 E CB -1.128 28.680 29.700 0.179 0.000 0.750 120 E HN 0.859 nan 8.360 nan 0.000 0.477 121 H N 0.123 119.189 119.070 -0.006 0.000 2.594 121 H HA 0.474 5.039 4.556 0.016 0.000 0.279 121 H C -0.305 175.024 175.328 0.002 0.000 1.042 121 H CA -0.248 55.798 56.048 -0.002 0.000 1.177 121 H CB 0.590 30.349 29.762 -0.005 0.000 1.524 121 H HN 0.179 nan 8.280 nan 0.000 0.537 122 K N 1.294 121.751 120.400 0.094 0.000 2.640 122 K HA 0.292 4.621 4.320 0.016 0.000 0.245 122 K C -3.010 173.622 176.600 0.053 0.000 0.962 122 K CA -1.934 54.391 56.287 0.063 0.000 0.896 122 K CB 2.365 34.900 32.500 0.058 0.000 1.147 122 K HN -0.089 nan 8.250 nan 0.000 0.445 123 P HA 0.050 nan 4.420 nan 0.000 0.268 123 P C -2.402 174.955 177.300 0.095 0.000 1.204 123 P CA -0.919 62.219 63.100 0.063 0.000 0.768 123 P CB -0.063 31.666 31.700 0.048 0.000 0.842 124 P HA 0.148 nan 4.420 nan 0.000 0.274 124 P C -0.988 176.437 177.300 0.208 0.000 1.231 124 P CA 0.031 63.265 63.100 0.224 0.000 0.790 124 P CB 0.757 32.714 31.700 0.428 0.000 0.951 125 V N 2.582 122.633 119.914 0.228 0.000 2.612 125 V HA 0.256 4.386 4.120 0.016 0.000 0.301 125 V C -0.191 176.023 176.094 0.200 0.000 1.059 125 V CA -0.560 61.839 62.300 0.165 0.000 0.886 125 V CB 1.650 33.544 31.823 0.119 0.000 1.007 125 V HN 0.548 nan 8.190 nan 0.000 0.426 126 N N 3.401 122.180 118.700 0.132 0.000 2.589 126 N HA 0.319 5.068 4.740 0.016 0.000 0.232 126 N C 0.813 176.342 175.510 0.032 0.000 1.015 126 N CA 0.134 53.259 53.050 0.126 0.000 0.931 126 N CB 1.751 40.293 38.487 0.091 0.000 1.150 126 N HN 0.852 nan 8.380 nan 0.000 0.512 127 G N 1.318 110.129 108.800 0.019 0.000 3.371 127 G HA2 0.007 3.976 3.960 0.016 0.000 0.248 127 G HA3 0.007 3.976 3.960 0.016 0.000 0.248 127 G C 0.178 174.919 174.900 -0.265 0.000 1.161 127 G CA -0.229 44.816 45.100 -0.093 0.000 0.796 127 G HN 0.450 nan 8.290 nan 0.000 0.539 128 S N -0.021 115.553 115.700 -0.210 0.000 2.579 128 S HA 0.398 4.878 4.470 0.016 0.000 0.275 128 S C -0.654 173.650 174.600 -0.493 0.000 1.345 128 S CA 0.093 58.087 58.200 -0.345 0.000 1.031 128 S CB 0.552 63.455 63.200 -0.494 0.000 0.892 128 S HN 0.292 nan 8.310 nan 0.000 0.529 129 Y N 0.789 120.817 120.300 -0.453 0.000 2.528 129 Y HA 0.666 5.227 4.550 0.017 0.000 0.335 129 Y C -0.082 175.697 175.900 -0.202 0.000 1.093 129 Y CA -1.375 56.536 58.100 -0.315 0.000 1.134 129 Y CB 1.013 39.253 38.460 -0.366 0.000 1.253 129 Y HN 0.659 nan 8.280 nan 0.000 0.478 130 F N -0.428 119.588 119.950 0.110 0.000 2.578 130 F HA 0.963 5.499 4.527 0.015 0.000 0.311 130 F C -1.192 174.753 175.800 0.240 0.000 1.094 130 F CA -1.646 56.480 58.000 0.211 0.000 0.923 130 F CB 1.208 40.456 39.000 0.414 0.000 1.230 130 F HN 0.519 nan 8.300 nan 0.000 0.450 131 A N 2.560 125.582 122.820 0.337 0.000 2.331 131 A HA 0.834 5.164 4.320 0.016 0.000 0.320 131 A C -1.381 176.412 177.584 0.348 0.000 1.138 131 A CA -0.553 51.588 52.037 0.172 0.000 0.790 131 A CB 0.481 19.436 19.000 -0.076 0.000 1.206 131 A HN 1.205 nan 8.150 nan 0.000 0.470 132 H N -1.466 117.651 119.070 0.079 0.000 3.008 132 H HA 0.662 5.230 4.556 0.021 0.000 0.354 132 H C -1.315 173.951 175.328 -0.103 0.000 1.252 132 H CA -1.252 54.817 56.048 0.036 0.000 1.117 132 H CB 1.102 30.920 29.762 0.094 0.000 1.857 132 H HN 0.333 nan 8.280 nan 0.000 0.547 133 V N 2.412 122.237 119.914 -0.149 0.000 2.446 133 V HA -0.036 4.094 4.120 0.016 0.000 0.276 133 V C 0.547 176.475 176.094 -0.277 0.000 1.030 133 V CA -0.279 61.880 62.300 -0.234 0.000 1.033 133 V CB 0.153 31.750 31.823 -0.376 0.000 0.993 133 V HN 0.759 nan 8.190 nan 0.000 0.477 134 N N 8.860 127.401 118.700 -0.264 0.000 2.434 134 N HA 0.060 4.809 4.740 0.016 0.000 0.268 134 N C -1.202 174.230 175.510 -0.129 0.000 1.256 134 N CA -1.528 51.390 53.050 -0.220 0.000 0.914 134 N CB 1.384 39.774 38.487 -0.161 0.000 1.088 134 N HN 0.366 nan 8.380 nan 0.000 0.478 135 P HA 0.011 nan 4.420 nan 0.000 0.242 135 P C 0.456 177.736 177.300 -0.033 0.000 1.197 135 P CA 0.375 63.437 63.100 -0.063 0.000 0.765 135 P CB 0.280 31.951 31.700 -0.049 0.000 0.936 136 A N 1.843 124.641 122.820 -0.036 0.000 1.850 136 A HA -0.072 4.257 4.320 0.016 0.000 0.212 136 A C 1.498 179.079 177.584 -0.005 0.000 1.208 136 A CA 1.740 53.767 52.037 -0.017 0.000 0.609 136 A CB -0.721 18.267 19.000 -0.020 0.000 0.860 136 A HN 0.269 nan 8.150 nan 0.000 0.448 137 D N -3.646 116.752 120.400 -0.004 0.000 2.563 137 D HA 0.328 4.977 4.640 0.016 0.000 0.237 137 D C 0.921 177.249 176.300 0.046 0.000 1.282 137 D CA 0.690 54.702 54.000 0.020 0.000 0.816 137 D CB -0.389 40.423 40.800 0.020 0.000 1.066 137 D HN 0.860 nan 8.370 nan 0.000 0.501 138 G N -0.381 108.440 108.800 0.036 0.000 2.189 138 G HA2 -0.200 3.769 3.960 0.016 0.000 0.267 138 G HA3 -0.200 3.769 3.960 0.016 0.000 0.267 138 G C 0.729 175.736 174.900 0.179 0.000 0.975 138 G CA 0.278 45.427 45.100 0.082 0.000 0.644 138 G HN 0.815 nan 8.290 nan 0.000 0.537 139 G N -1.314 107.564 108.800 0.129 0.000 2.525 139 G HA2 0.438 4.408 3.960 0.016 0.000 0.287 139 G HA3 0.438 4.408 3.960 0.016 0.000 0.287 139 G C 0.617 175.475 174.900 -0.070 0.000 1.350 139 G CA 0.275 45.472 45.100 0.163 0.000 1.039 139 G HN 1.250 nan 8.290 nan 0.000 0.513 140 C N 0.078 119.202 119.300 -0.293 0.000 2.347 140 C HA 0.693 5.163 4.460 0.016 0.000 0.353 140 C C 0.114 174.923 174.990 -0.302 0.000 1.273 140 C CA -0.866 57.907 59.018 -0.408 0.000 1.861 140 C CB -1.500 25.916 27.740 -0.539 0.000 2.420 140 C HN 0.431 nan 8.230 nan 0.000 0.542 141 L N 6.560 127.548 121.223 -0.391 0.000 2.298 141 L HA 0.505 4.854 4.340 0.016 0.000 0.284 141 L C -0.359 176.340 176.870 -0.285 0.000 1.013 141 L CA -0.483 54.129 54.840 -0.380 0.000 0.824 141 L CB 1.340 43.039 42.059 -0.599 0.000 1.221 141 L HN 0.603 nan 8.230 nan 0.000 0.418 142 L N 4.410 125.516 121.223 -0.196 0.000 2.296 142 L HA 0.492 4.842 4.340 0.016 0.000 0.286 142 L C -0.498 176.243 176.870 -0.215 0.000 1.023 142 L CA 0.260 54.995 54.840 -0.176 0.000 0.812 142 L CB 1.257 43.246 42.059 -0.117 0.000 1.223 142 L HN 0.529 nan 8.230 nan 0.000 0.421 143 E N 3.627 123.549 120.200 -0.464 0.000 2.369 143 E HA 0.355 4.715 4.350 0.016 0.000 0.270 143 E C -1.274 175.045 176.600 -0.470 0.000 0.909 143 E CA -1.135 54.955 56.400 -0.516 0.000 0.775 143 E CB 2.265 31.513 29.700 -0.754 0.000 1.270 143 E HN 0.374 nan 8.360 nan 0.000 0.445 144 K N 1.732 121.959 120.400 -0.288 0.000 2.276 144 K HA 0.076 4.406 4.320 0.016 0.000 0.285 144 K C 0.254 176.823 176.600 -0.052 0.000 1.062 144 K CA -0.013 56.065 56.287 -0.348 0.000 0.918 144 K CB 0.497 32.778 32.500 -0.365 0.000 1.055 144 K HN 0.537 nan 8.250 nan 0.000 0.477 145 Y N 2.995 123.278 120.300 -0.028 0.000 2.207 145 Y HA -0.299 4.260 4.550 0.015 0.000 0.287 145 Y C 2.189 178.089 175.900 -0.000 0.000 1.156 145 Y CA 2.458 60.694 58.100 0.226 0.000 1.182 145 Y CB -0.074 38.533 38.460 0.245 0.000 0.979 145 Y HN 0.711 nan 8.280 nan 0.000 0.521 146 S N -0.846 114.753 115.700 -0.169 0.000 2.447 146 S HA -0.188 4.292 4.470 0.016 0.000 0.233 146 S C 1.693 176.015 174.600 -0.464 0.000 1.006 146 S CA 1.270 59.246 58.200 -0.373 0.000 0.957 146 S CB -0.480 62.569 63.200 -0.251 0.000 0.773 146 S HN 0.648 nan 8.310 nan 0.000 0.507 147 E N 1.090 121.132 120.200 -0.263 0.000 2.072 147 E HA -0.066 4.294 4.350 0.016 0.000 0.191 147 E C 2.185 178.683 176.600 -0.171 0.000 0.985 147 E CA 1.246 57.541 56.400 -0.176 0.000 0.801 147 E CB -0.011 29.642 29.700 -0.078 0.000 0.750 147 E HN 0.440 nan 8.360 nan 0.000 0.452 148 K N -0.855 119.441 120.400 -0.174 0.000 2.211 148 K HA 0.147 4.477 4.320 0.016 0.000 0.201 148 K C 0.420 176.852 176.600 -0.280 0.000 1.052 148 K CA 0.453 56.660 56.287 -0.134 0.000 0.973 148 K CB 0.322 32.835 32.500 0.021 0.000 0.766 148 K HN 0.181 nan 8.250 nan 0.000 0.466 149 C N -0.570 118.385 119.300 -0.574 0.000 3.082 149 C HA 0.456 4.925 4.460 0.016 0.000 0.324 149 C C 0.157 174.767 174.990 -0.634 0.000 1.210 149 C CA -1.062 57.616 59.018 -0.566 0.000 1.366 149 C CB 1.213 28.449 27.740 -0.841 0.000 1.756 149 C HN 0.555 nan 8.230 nan 0.000 0.485 150 H N 0.352 119.238 119.070 -0.306 0.000 2.469 150 H HA 0.169 4.735 4.556 0.017 0.000 0.286 150 H C -0.293 174.874 175.328 -0.268 0.000 1.106 150 H CA 0.154 56.056 56.048 -0.243 0.000 1.055 150 H CB 0.447 30.104 29.762 -0.176 0.000 1.618 150 H HN 0.849 nan 8.280 nan 0.000 0.559 151 D N -1.104 119.216 120.400 -0.133 0.000 2.627 151 D HA 0.168 4.818 4.640 0.016 0.000 0.259 151 D C -0.057 176.057 176.300 -0.310 0.000 1.164 151 D CA -0.856 53.029 54.000 -0.193 0.000 1.087 151 D CB 0.197 40.992 40.800 -0.009 0.000 1.217 151 D HN -0.081 nan 8.370 nan 0.000 0.630 152 F N -0.812 119.208 119.950 0.118 0.000 2.805 152 F HA 0.248 4.784 4.527 0.016 0.000 0.317 152 F C 0.389 176.172 175.800 -0.028 0.000 1.146 152 F CA -0.701 57.342 58.000 0.071 0.000 1.265 152 F CB 0.447 39.474 39.000 0.045 0.000 0.992 152 F HN -0.079 nan 8.300 nan 0.000 0.511 153 Q N 1.186 121.001 119.800 0.025 0.000 2.340 153 Q HA 0.393 4.742 4.340 0.016 0.000 0.249 153 Q C 0.286 176.036 176.000 -0.416 0.000 0.957 153 Q CA 0.045 55.762 55.803 -0.142 0.000 0.882 153 Q CB 2.195 30.836 28.738 -0.162 0.000 1.235 153 Q HN 0.556 nan 8.270 nan 0.000 0.439 154 C N -1.309 117.787 119.300 -0.341 0.000 3.275 154 C HA 1.015 5.485 4.460 0.016 0.000 0.373 154 C C -1.086 173.762 174.990 -0.237 0.000 1.934 154 C CA -0.548 58.186 59.018 -0.473 0.000 1.228 154 C CB 1.267 28.779 27.740 -0.380 0.000 2.317 154 C HN 0.927 nan 8.230 nan 0.000 0.437 155 A N -0.513 122.249 122.820 -0.097 0.000 2.604 155 A HA 0.809 5.138 4.320 0.016 0.000 0.295 155 A C 0.068 177.833 177.584 0.301 0.000 1.067 155 A CA 0.050 52.095 52.037 0.014 0.000 0.683 155 A CB 0.415 19.223 19.000 -0.320 0.000 1.281 155 A HN 2.154 nan 8.150 nan 0.000 0.407 156 L N -1.639 119.838 121.223 0.424 0.000 3.159 156 L HA -0.293 4.057 4.340 0.016 0.000 0.370 156 L C -0.011 177.170 176.870 0.519 0.000 1.458 156 L CA 2.040 57.173 54.840 0.489 0.000 3.093 156 L CB -1.652 40.660 42.059 0.422 0.000 1.152 156 L HN 1.485 nan 8.230 nan 0.000 0.779 157 L N -3.529 117.907 121.223 0.354 0.000 2.591 157 L HA 0.950 5.299 4.340 0.016 0.000 0.257 157 L C -0.994 175.962 176.870 0.143 0.000 0.935 157 L CA 0.117 55.079 54.840 0.202 0.000 0.873 157 L CB 2.037 44.224 42.059 0.213 0.000 1.397 157 L HN 0.158 nan 8.230 nan 0.000 0.414 158 A N 1.914 124.762 122.820 0.047 0.000 2.517 158 A HA 0.841 5.171 4.320 0.016 0.000 0.297 158 A C -1.538 176.074 177.584 0.048 0.000 1.050 158 A CA -0.560 51.503 52.037 0.044 0.000 0.694 158 A CB 1.472 20.462 19.000 -0.017 0.000 1.277 158 A HN 0.858 nan 8.150 nan 0.000 0.400 159 N N 0.983 119.726 118.700 0.072 0.000 2.443 159 N HA 0.654 5.403 4.740 0.016 0.000 0.269 159 N C -1.276 174.261 175.510 0.044 0.000 0.985 159 N CA -0.260 52.843 53.050 0.088 0.000 0.921 159 N CB 1.675 40.277 38.487 0.191 0.000 1.195 159 N HN 0.558 nan 8.380 nan 0.000 0.492 160 L N 1.768 123.026 121.223 0.057 0.000 2.381 160 L HA 0.596 4.946 4.340 0.016 0.000 0.268 160 L C -1.261 175.680 176.870 0.118 0.000 0.997 160 L CA -1.045 53.823 54.840 0.046 0.000 0.818 160 L CB 1.766 43.818 42.059 -0.011 0.000 1.310 160 L HN 0.438 nan 8.230 nan 0.000 0.416 161 F N 2.407 122.327 119.950 -0.050 0.000 2.449 161 F HA 0.793 5.330 4.527 0.016 0.000 0.342 161 F C -0.324 175.432 175.800 -0.073 0.000 1.127 161 F CA -0.510 57.470 58.000 -0.034 0.000 0.975 161 F CB 1.306 40.294 39.000 -0.020 0.000 1.146 161 F HN 0.469 nan 8.300 nan 0.000 0.444 162 A N 4.310 126.749 122.820 -0.635 0.000 2.350 162 A HA 0.868 5.198 4.320 0.016 0.000 0.324 162 A C -0.865 176.364 177.584 -0.593 0.000 1.118 162 A CA 0.078 51.827 52.037 -0.479 0.000 0.783 162 A CB 1.246 20.093 19.000 -0.256 0.000 1.236 162 A HN 1.096 nan 8.150 nan 0.000 0.457 163 S N 0.512 116.026 115.700 -0.311 0.000 2.688 163 S HA 0.452 4.931 4.470 0.016 0.000 0.275 163 S C -0.083 174.515 174.600 -0.002 0.000 1.175 163 S CA -0.443 57.662 58.200 -0.158 0.000 0.818 163 S CB 0.768 63.913 63.200 -0.092 0.000 1.157 163 S HN 0.579 nan 8.310 nan 0.000 0.482 164 E N 0.133 120.347 120.200 0.023 0.000 2.502 164 E HA 0.265 4.625 4.350 0.016 0.000 0.194 164 E C 1.057 177.692 176.600 0.058 0.000 1.062 164 E CA 0.338 56.760 56.400 0.035 0.000 0.867 164 E CB -0.348 29.360 29.700 0.014 0.000 0.888 164 E HN 1.144 nan 8.360 nan 0.000 0.510 165 G N 1.786 110.649 108.800 0.106 0.000 2.179 165 G HA2 -0.260 3.709 3.960 0.016 0.000 0.257 165 G HA3 -0.260 3.709 3.960 0.016 0.000 0.257 165 G C 0.091 174.979 174.900 -0.020 0.000 1.010 165 G CA 0.106 45.230 45.100 0.040 0.000 0.736 165 G HN 0.104 nan 8.290 nan 0.000 0.513 166 Q N -0.205 119.604 119.800 0.016 0.000 2.227 166 Q HA 0.477 4.826 4.340 0.016 0.000 0.245 166 Q C -2.147 173.852 176.000 -0.002 0.000 0.926 166 Q CA -1.944 53.858 55.803 -0.002 0.000 0.895 166 Q CB 1.187 29.929 28.738 0.007 0.000 1.230 166 Q HN 0.208 nan 8.270 nan 0.000 0.450 167 P HA 0.343 nan 4.420 nan 0.000 0.271 167 P C -0.183 177.114 177.300 -0.006 0.000 1.244 167 P CA 0.190 63.277 63.100 -0.023 0.000 0.793 167 P CB 0.512 32.195 31.700 -0.029 0.000 0.984 168 G N -0.580 108.215 108.800 -0.008 0.000 2.362 168 G HA2 0.108 4.078 3.960 0.016 0.000 0.288 168 G HA3 0.108 4.078 3.960 0.016 0.000 0.288 168 G C -1.618 173.289 174.900 0.012 0.000 1.305 168 G CA -0.825 44.279 45.100 0.006 0.000 0.910 168 G HN 0.320 nan 8.290 nan 0.000 0.518 169 K N 0.366 120.780 120.400 0.024 0.000 2.298 169 K HA 0.571 4.900 4.320 0.016 0.000 0.280 169 K C 0.530 177.162 176.600 0.054 0.000 1.032 169 K CA -0.079 56.229 56.287 0.035 0.000 0.958 169 K CB 1.201 33.722 32.500 0.034 0.000 0.978 169 K HN 1.418 nan 8.250 nan 0.000 0.472 170 V N -0.477 119.478 119.914 0.070 0.000 3.160 170 V HA 0.563 4.693 4.120 0.016 0.000 0.310 170 V C -0.156 176.011 176.094 0.122 0.000 1.181 170 V CA -1.281 61.081 62.300 0.103 0.000 1.047 170 V CB 1.675 33.567 31.823 0.115 0.000 1.068 170 V HN 0.560 nan 8.190 nan 0.000 0.441 171 I N 1.918 122.570 120.570 0.137 0.000 2.312 171 I HA 0.406 4.586 4.170 0.016 0.000 0.291 171 I C 0.305 176.493 176.117 0.118 0.000 1.031 171 I CA 0.137 61.517 61.300 0.133 0.000 1.293 171 I CB 1.001 39.093 38.000 0.153 0.000 1.403 171 I HN 0.823 nan 8.210 nan 0.000 0.484 172 E N 6.663 126.913 120.200 0.083 0.000 2.146 172 E HA 0.399 4.759 4.350 0.016 0.000 0.282 172 E C -1.387 175.183 176.600 -0.051 0.000 0.989 172 E CA -0.588 55.775 56.400 -0.061 0.000 0.799 172 E CB 1.401 31.124 29.700 0.039 0.000 1.088 172 E HN 0.357 nan 8.360 nan 0.000 0.397 173 V N 5.576 125.435 119.914 -0.091 0.000 2.384 173 V HA 0.297 4.427 4.120 0.016 0.000 0.287 173 V C -0.385 175.673 176.094 -0.061 0.000 1.020 173 V CA -0.724 61.595 62.300 0.032 0.000 0.850 173 V CB 1.401 33.393 31.823 0.281 0.000 0.987 173 V HN 0.619 nan 8.190 nan 0.000 0.436 174 K N 3.822 124.182 120.400 -0.066 0.000 2.307 174 K HA 0.822 5.151 4.320 0.016 0.000 0.263 174 K C -0.512 176.007 176.600 -0.136 0.000 0.973 174 K CA -0.317 55.904 56.287 -0.109 0.000 0.846 174 K CB 2.121 34.576 32.500 -0.075 0.000 1.100 174 K HN 0.772 nan 8.250 nan 0.000 0.438 175 A N 2.131 124.797 122.820 -0.257 0.000 2.385 175 A HA 0.673 5.003 4.320 0.016 0.000 0.290 175 A C -0.890 176.520 177.584 -0.290 0.000 1.094 175 A CA -0.769 51.026 52.037 -0.404 0.000 0.729 175 A CB 1.071 19.516 19.000 -0.925 0.000 1.194 175 A HN 0.634 nan 8.150 nan 0.000 0.442 176 K N 0.473 120.835 120.400 -0.063 0.000 2.371 176 K HA 0.974 5.303 4.320 0.016 0.000 0.251 176 K C 0.311 177.042 176.600 0.219 0.000 0.934 176 K CA 0.107 56.424 56.287 0.050 0.000 0.798 176 K CB 1.159 33.659 32.500 0.001 0.000 1.204 176 K HN 2.632 nan 8.250 nan 0.000 0.427 177 R N 1.029 121.667 120.500 0.231 0.000 2.233 177 R HA -0.111 4.238 4.340 0.016 0.000 0.355 177 R C -0.041 176.414 176.300 0.258 0.000 1.099 177 R CA 0.991 57.209 56.100 0.197 0.000 0.867 177 R CB -2.381 27.985 30.300 0.110 0.000 2.603 177 R HN 1.315 nan 8.270 nan 0.000 0.487 178 R N 1.958 122.562 120.500 0.174 0.000 2.401 178 R HA 0.382 4.731 4.340 0.016 0.000 0.299 178 R C 1.432 177.628 176.300 -0.174 0.000 1.064 178 R CA 0.788 56.745 56.100 -0.238 0.000 1.000 178 R CB 0.651 30.787 30.300 -0.274 0.000 0.973 178 R HN 0.993 nan 8.270 nan 0.000 0.438 179 T N 0.172 114.586 114.554 -0.233 0.000 3.091 179 T HA 0.349 4.709 4.350 0.016 0.000 0.277 179 T C 0.356 174.969 174.700 -0.144 0.000 0.996 179 T CA -0.062 61.962 62.100 -0.127 0.000 0.897 179 T CB 0.875 69.706 68.868 -0.062 0.000 1.109 179 T HN 0.568 nan 8.240 nan 0.000 0.534 180 G N 1.563 110.232 108.800 -0.218 0.000 2.695 180 G HA2 0.607 4.577 3.960 0.016 0.000 0.290 180 G HA3 0.607 4.577 3.960 0.016 0.000 0.290 180 G C -2.486 172.302 174.900 -0.185 0.000 1.410 180 G CA -1.444 43.553 45.100 -0.172 0.000 0.844 180 G HN -0.159 nan 8.290 nan 0.000 0.478 181 P HA 0.102 nan 4.420 nan 0.000 0.241 181 P C 0.448 177.675 177.300 -0.121 0.000 1.191 181 P CA 0.154 63.176 63.100 -0.130 0.000 0.771 181 P CB 0.320 31.959 31.700 -0.101 0.000 0.929 182 L N 1.311 122.466 121.223 -0.114 0.000 2.371 182 L HA 0.175 4.525 4.340 0.016 0.000 0.272 182 L C 1.229 178.090 176.870 -0.015 0.000 1.124 182 L CA -0.904 53.900 54.840 -0.060 0.000 0.816 182 L CB -0.024 42.002 42.059 -0.055 0.000 1.129 182 L HN -0.027 nan 8.230 nan 0.000 0.448 183 N N 1.304 120.055 118.700 0.085 0.000 2.288 183 N HA -0.103 4.647 4.740 0.016 0.000 0.237 183 N C 0.610 176.243 175.510 0.204 0.000 1.311 183 N CA -0.047 53.143 53.050 0.234 0.000 0.909 183 N CB 0.288 38.974 38.487 0.333 0.000 1.167 183 N HN 0.522 nan 8.380 nan 0.000 0.476 184 F N 0.417 120.366 119.950 -0.002 0.000 2.102 184 F HA -0.076 4.460 4.527 0.015 0.000 0.298 184 F C 1.812 177.351 175.800 -0.436 0.000 1.105 184 F CA 1.215 58.969 58.000 -0.410 0.000 1.239 184 F CB -0.460 37.694 39.000 -1.410 0.000 0.991 184 F HN 0.266 nan 8.300 nan 0.000 0.474 185 V N -0.414 119.227 119.914 -0.456 0.000 2.323 185 V HA -0.252 3.878 4.120 0.016 0.000 0.244 185 V C 2.308 178.039 176.094 -0.606 0.000 1.041 185 V CA 2.230 64.090 62.300 -0.734 0.000 1.025 185 V CB -1.200 30.415 31.823 -0.346 0.000 0.656 185 V HN 0.369 nan 8.190 nan 0.000 0.451 186 T N -0.961 113.447 114.554 -0.244 0.000 2.720 186 T HA -0.296 4.064 4.350 0.016 0.000 0.268 186 T C 1.971 176.557 174.700 -0.190 0.000 1.037 186 T CA 1.864 63.869 62.100 -0.158 0.000 1.144 186 T CB -0.695 68.158 68.868 -0.025 0.000 0.864 186 T HN 0.603 nan 8.240 nan 0.000 0.444 187 C N 1.244 120.433 119.300 -0.186 0.000 2.429 187 C HA -0.022 4.448 4.460 0.016 0.000 0.277 187 C C 2.703 177.568 174.990 -0.207 0.000 1.262 187 C CA 0.760 59.701 59.018 -0.129 0.000 1.733 187 C CB -1.270 26.471 27.740 0.001 0.000 2.010 187 C HN 0.542 nan 8.230 nan 0.000 0.483 188 M N -0.227 119.116 119.600 -0.428 0.000 2.077 188 M HA -0.115 4.374 4.480 0.016 0.000 0.261 188 M C 2.589 178.729 176.300 -0.266 0.000 1.070 188 M CA 1.856 56.892 55.300 -0.440 0.000 1.125 188 M CB -0.797 31.318 32.600 -0.808 0.000 1.339 188 M HN 0.388 nan 8.290 nan 0.000 0.409 189 R N 0.862 121.138 120.500 -0.373 0.000 2.083 189 R HA -0.173 4.177 4.340 0.016 0.000 0.237 189 R C 1.805 178.100 176.300 -0.009 0.000 1.137 189 R CA 1.824 57.879 56.100 -0.075 0.000 0.951 189 R CB -0.154 30.105 30.300 -0.069 0.000 0.851 189 R HN 0.461 nan 8.270 nan 0.000 0.434 190 E N -0.897 119.274 120.200 -0.048 0.000 2.204 190 E HA -0.111 4.249 4.350 0.016 0.000 0.194 190 E C 1.805 178.415 176.600 0.016 0.000 0.989 190 E CA 1.457 57.854 56.400 -0.005 0.000 0.824 190 E CB 0.067 29.756 29.700 -0.018 0.000 0.756 190 E HN 0.388 nan 8.360 nan 0.000 0.477 191 T N 1.551 116.105 114.554 -0.001 0.000 2.777 191 T HA -0.090 4.270 4.350 0.016 0.000 0.266 191 T C 1.970 176.724 174.700 0.091 0.000 1.040 191 T CA 0.738 62.854 62.100 0.027 0.000 1.141 191 T CB -0.118 68.746 68.868 -0.007 0.000 0.868 191 T HN 0.084 nan 8.240 nan 0.000 0.444 192 L N 0.679 121.969 121.223 0.112 0.000 2.046 192 L HA -0.082 4.268 4.340 0.016 0.000 0.208 192 L C 2.770 179.806 176.870 0.276 0.000 1.077 192 L CA 1.440 56.420 54.840 0.233 0.000 0.747 192 L CB -0.477 41.678 42.059 0.159 0.000 0.896 192 L HN 0.336 nan 8.230 nan 0.000 0.432 193 E N 0.633 120.930 120.200 0.162 0.000 2.047 193 E HA -0.240 4.120 4.350 0.016 0.000 0.191 193 E C 2.170 178.835 176.600 0.108 0.000 0.987 193 E CA 1.182 57.663 56.400 0.134 0.000 0.799 193 E CB 0.143 29.896 29.700 0.088 0.000 0.752 193 E HN 0.361 nan 8.360 nan 0.000 0.449 194 K N -0.329 120.122 120.400 0.085 0.000 2.063 194 K HA -0.199 4.130 4.320 0.016 0.000 0.208 194 K C 2.418 179.038 176.600 0.033 0.000 1.048 194 K CA 1.539 57.856 56.287 0.050 0.000 0.928 194 K CB -0.304 32.221 32.500 0.042 0.000 0.713 194 K HN 0.296 nan 8.250 nan 0.000 0.442 195 H N -0.868 118.177 119.070 -0.042 0.000 2.343 195 H HA -0.072 4.494 4.556 0.016 0.000 0.303 195 H C 1.213 176.377 175.328 -0.272 0.000 1.068 195 H CA 1.633 57.568 56.048 -0.189 0.000 1.359 195 H CB 0.302 29.894 29.762 -0.285 0.000 1.402 195 H HN 0.225 nan 8.280 nan 0.000 0.515 196 Y N -0.129 120.199 120.300 0.047 0.000 2.481 196 Y HA 0.158 4.718 4.550 0.016 0.000 0.258 196 Y C 2.010 177.874 175.900 -0.060 0.000 1.103 196 Y CA 0.465 58.548 58.100 -0.029 0.000 1.287 196 Y CB 0.346 38.820 38.460 0.023 0.000 1.108 196 Y HN 0.443 nan 8.280 nan 0.000 0.529 197 G N 2.121 110.981 108.800 0.100 0.000 2.665 197 G HA2 -0.505 3.465 3.960 0.016 0.000 0.326 197 G HA3 -0.505 3.465 3.960 0.016 0.000 0.326 197 G C 1.349 176.293 174.900 0.075 0.000 1.231 197 G CA 0.923 46.057 45.100 0.056 0.000 0.992 197 G HN 0.481 nan 8.290 nan 0.000 0.549 198 N N 1.403 120.134 118.700 0.052 0.000 2.443 198 N HA -0.069 4.680 4.740 0.016 0.000 0.184 198 N C 0.579 176.148 175.510 0.099 0.000 1.037 198 N CA 1.347 54.437 53.050 0.067 0.000 0.896 198 N CB -0.048 38.468 38.487 0.048 0.000 0.959 198 N HN 0.635 nan 8.380 nan 0.000 0.442 199 K N 2.675 123.120 120.400 0.076 0.000 2.257 199 K HA 0.308 4.638 4.320 0.016 0.000 0.270 199 K C -2.345 174.339 176.600 0.139 0.000 1.098 199 K CA -1.779 54.548 56.287 0.067 0.000 0.943 199 K CB 1.232 33.605 32.500 -0.211 0.000 1.316 199 K HN 0.188 nan 8.250 nan 0.000 0.447 200 P HA 0.088 nan 4.420 nan 0.000 0.271 200 P C -0.486 177.003 177.300 0.315 0.000 1.216 200 P CA 0.103 63.414 63.100 0.350 0.000 0.776 200 P CB 0.853 32.887 31.700 0.556 0.000 0.881 201 I N 1.294 121.890 120.570 0.043 0.000 2.509 201 I HA 0.546 4.725 4.170 0.016 0.000 0.293 201 I C 0.668 176.410 176.117 -0.626 0.000 1.020 201 I CA -0.610 60.509 61.300 -0.301 0.000 1.088 201 I CB 2.391 40.222 38.000 -0.281 0.000 1.267 201 I HN 0.326 nan 8.210 nan 0.000 0.430 202 G N 5.472 113.501 108.800 -1.285 0.000 2.448 202 G HA2 0.797 4.767 3.960 0.016 0.000 0.324 202 G HA3 0.797 4.767 3.960 0.016 0.000 0.324 202 G C -1.287 173.181 174.900 -0.719 0.000 1.203 202 G CA -0.563 43.872 45.100 -1.108 0.000 0.954 202 G HN 0.533 nan 8.290 nan 0.000 0.480 203 M N 1.589 120.740 119.600 -0.748 0.000 2.421 203 M HA 0.687 5.177 4.480 0.016 0.000 0.287 203 M C -0.262 175.489 176.300 -0.916 0.000 1.183 203 M CA -0.290 54.489 55.300 -0.869 0.000 0.916 203 M CB 2.296 34.152 32.600 -1.239 0.000 1.701 203 M HN 0.887 nan 8.290 nan 0.000 0.470 204 G N 0.743 109.046 108.800 -0.827 0.000 2.749 204 G HA2 0.883 4.853 3.960 0.016 0.000 0.300 204 G HA3 0.883 4.853 3.960 0.016 0.000 0.300 204 G C -0.703 173.680 174.900 -0.862 0.000 1.352 204 G CA -0.144 44.424 45.100 -0.886 0.000 0.789 204 G HN 1.314 nan 8.290 nan 0.000 0.509 205 G N -1.889 106.564 108.800 -0.578 0.000 2.233 205 G HA2 0.503 4.472 3.960 0.016 0.000 0.162 205 G HA3 0.503 4.472 3.960 0.016 0.000 0.162 205 G C -0.555 174.437 174.900 0.152 0.000 1.327 205 G CA 1.033 46.037 45.100 -0.160 0.000 1.187 205 G HN 1.830 nan 8.290 nan 0.000 0.479 206 T N -0.150 114.490 114.554 0.143 0.000 2.889 206 T HA 0.741 5.101 4.350 0.016 0.000 0.315 206 T C -1.704 173.133 174.700 0.228 0.000 1.291 206 T CA 0.218 62.468 62.100 0.250 0.000 1.028 206 T CB 1.238 70.339 68.868 0.388 0.000 1.235 206 T HN 1.750 nan 8.240 nan 0.000 0.491 207 F N 2.136 122.216 119.950 0.217 0.000 2.613 207 F HA 0.854 5.389 4.527 0.014 0.000 0.310 207 F C -1.630 174.238 175.800 0.114 0.000 1.085 207 F CA -1.454 56.640 58.000 0.157 0.000 0.945 207 F CB 1.020 40.190 39.000 0.283 0.000 1.298 207 F HN 0.437 nan 8.300 nan 0.000 0.455 208 I N 3.374 124.070 120.570 0.211 0.000 2.359 208 I HA 0.362 4.541 4.170 0.016 0.000 0.294 208 I C -0.420 175.722 176.117 0.041 0.000 0.987 208 I CA -0.728 60.555 61.300 -0.027 0.000 1.225 208 I CB 1.702 39.618 38.000 -0.140 0.000 1.366 208 I HN 0.533 nan 8.210 nan 0.000 0.466 209 I N 6.420 126.946 120.570 -0.075 0.000 2.308 209 I HA 0.108 4.288 4.170 0.016 0.000 0.293 209 I C 0.975 176.961 176.117 -0.218 0.000 1.078 209 I CA 0.074 61.246 61.300 -0.214 0.000 1.292 209 I CB 0.660 38.522 38.000 -0.230 0.000 1.423 209 I HN 0.746 nan 8.210 nan 0.000 0.493 210 Q N 4.066 123.730 119.800 -0.227 0.000 2.250 210 Q HA 0.113 4.463 4.340 0.016 0.000 0.200 210 Q C 0.075 175.982 176.000 -0.156 0.000 0.941 210 Q CA 0.773 56.473 55.803 -0.171 0.000 0.872 210 Q CB 0.450 29.099 28.738 -0.149 0.000 0.965 210 Q HN 0.430 nan 8.270 nan 0.000 0.480 211 K N -0.558 119.732 120.400 -0.184 0.000 2.508 211 K HA 0.624 4.954 4.320 0.016 0.000 0.260 211 K C -0.250 176.254 176.600 -0.161 0.000 0.949 211 K CA 0.110 56.311 56.287 -0.144 0.000 0.834 211 K CB 2.106 34.537 32.500 -0.116 0.000 1.365 211 K HN 0.220 nan 8.250 nan 0.000 0.437 212 G N 1.368 110.104 108.800 -0.106 0.000 2.498 212 G HA2 -0.112 3.858 3.960 0.016 0.000 0.651 212 G HA3 -0.112 3.858 3.960 0.016 0.000 0.651 212 G C -1.389 173.482 174.900 -0.048 0.000 1.284 212 G CA -0.867 44.189 45.100 -0.074 0.000 0.950 212 G HN 0.397 nan 8.290 nan 0.000 0.511 213 K N -1.055 119.345 120.400 0.000 0.000 2.400 213 K HA 0.802 5.132 4.320 0.016 0.000 0.246 213 K C -0.156 176.493 176.600 0.082 0.000 0.995 213 K CA -0.577 55.730 56.287 0.033 0.000 0.840 213 K CB 2.693 35.222 32.500 0.048 0.000 1.293 213 K HN 1.398 nan 8.250 nan 0.000 0.445 214 V N -1.947 118.023 119.914 0.093 0.000 3.040 214 V HA 0.530 4.660 4.120 0.016 0.000 0.312 214 V C -1.017 175.148 176.094 0.119 0.000 1.115 214 V CA -1.076 61.303 62.300 0.132 0.000 0.998 214 V CB 1.794 33.706 31.823 0.148 0.000 1.042 214 V HN 0.739 nan 8.190 nan 0.000 0.433 215 K N 2.331 122.745 120.400 0.024 0.000 2.258 215 K HA 0.686 5.016 4.320 0.016 0.000 0.284 215 K C 0.036 176.732 176.600 0.161 0.000 1.051 215 K CA 0.211 56.498 56.287 -0.001 0.000 0.923 215 K CB 1.056 33.337 32.500 -0.363 0.000 1.046 215 K HN 1.221 nan 8.250 nan 0.000 0.474 216 S N 3.034 118.956 115.700 0.369 0.000 2.745 216 S HA 0.524 5.004 4.470 0.016 0.000 0.306 216 S C -0.907 173.961 174.600 0.447 0.000 1.137 216 S CA -0.895 57.617 58.200 0.521 0.000 0.900 216 S CB 1.135 64.700 63.200 0.607 0.000 1.176 216 S HN 0.877 nan 8.310 nan 0.000 0.520 217 H N -1.279 117.963 119.070 0.286 0.000 2.980 217 H HA 0.736 5.298 4.556 0.010 0.000 0.367 217 H C -1.814 173.539 175.328 0.043 0.000 1.206 217 H CA -1.233 54.774 56.048 -0.068 0.000 1.126 217 H CB 1.246 30.569 29.762 -0.731 0.000 1.838 217 H HN 0.640 nan 8.280 nan 0.000 0.552 218 I N 2.463 123.215 120.570 0.304 0.000 2.582 218 I HA 0.219 4.399 4.170 0.016 0.000 0.292 218 I C 0.119 176.295 176.117 0.098 0.000 1.066 218 I CA -0.928 60.497 61.300 0.208 0.000 1.053 218 I CB 2.460 40.542 38.000 0.137 0.000 1.241 218 I HN 0.437 nan 8.210 nan 0.000 0.421 219 M N 5.992 125.625 119.600 0.056 0.000 2.248 219 M HA 0.245 4.734 4.480 0.016 0.000 0.337 219 M C -2.266 173.821 176.300 -0.354 0.000 1.121 219 M CA -1.207 53.943 55.300 -0.250 0.000 1.155 219 M CB 0.070 32.652 32.600 -0.029 0.000 1.514 219 M HN 0.163 nan 8.290 nan 0.000 0.452 220 P HA 0.009 nan 4.420 nan 0.000 0.269 220 P C -0.215 176.936 177.300 -0.248 0.000 1.217 220 P CA 0.053 62.864 63.100 -0.482 0.000 0.783 220 P CB 0.435 31.795 31.700 -0.565 0.000 0.898 221 A N 1.138 123.870 122.820 -0.147 0.000 2.019 221 A HA -0.098 4.232 4.320 0.016 0.000 0.219 221 A C 0.797 178.339 177.584 -0.071 0.000 1.164 221 A CA 1.315 53.332 52.037 -0.034 0.000 0.644 221 A CB -0.660 18.339 19.000 -0.002 0.000 0.805 221 A HN 0.639 nan 8.150 nan 0.000 0.449 222 E N -1.106 119.057 120.200 -0.062 0.000 2.288 222 E HA 0.537 4.897 4.350 0.016 0.000 0.268 222 E C -1.460 175.195 176.600 0.091 0.000 0.885 222 E CA -0.998 55.375 56.400 -0.045 0.000 0.767 222 E CB 0.757 30.496 29.700 0.066 0.000 1.220 222 E HN 0.068 nan 8.360 nan 0.000 0.427 223 F N 0.766 120.852 119.950 0.227 0.000 2.410 223 F HA 0.176 4.714 4.527 0.018 0.000 0.334 223 F C 1.573 177.431 175.800 0.097 0.000 1.134 223 F CA -0.284 57.835 58.000 0.198 0.000 1.227 223 F CB 1.155 40.144 39.000 -0.018 0.000 1.194 223 F HN 0.358 nan 8.300 nan 0.000 0.571 224 S N 0.688 116.432 115.700 0.074 0.000 2.560 224 S HA 0.036 4.516 4.470 0.016 0.000 0.284 224 S C 1.141 175.733 174.600 -0.013 0.000 1.327 224 S CA -0.364 57.804 58.200 -0.054 0.000 1.055 224 S CB 0.608 63.576 63.200 -0.387 0.000 0.868 224 S HN 0.677 nan 8.310 nan 0.000 0.506 225 S N 2.152 117.862 115.700 0.016 0.000 2.395 225 S HA 0.008 4.488 4.470 0.016 0.000 0.225 225 S C 0.911 175.495 174.600 -0.026 0.000 1.027 225 S CA 0.627 58.829 58.200 0.005 0.000 0.965 225 S CB -0.410 62.804 63.200 0.023 0.000 0.812 225 S HN 0.935 nan 8.310 nan 0.000 0.482 226 C N 2.277 121.556 119.300 -0.035 0.000 2.364 226 C HA 0.697 5.167 4.460 0.016 0.000 0.356 226 C C -2.902 172.038 174.990 -0.085 0.000 1.201 226 C CA -3.071 55.919 59.018 -0.046 0.000 2.227 226 C CB 0.345 28.069 27.740 -0.026 0.000 2.387 226 C HN 0.145 nan 8.230 nan 0.000 0.546 227 P HA 0.277 nan 4.420 nan 0.000 0.271 227 P C -0.775 176.460 177.300 -0.108 0.000 1.216 227 P CA 0.179 63.220 63.100 -0.098 0.000 0.771 227 P CB 0.243 31.899 31.700 -0.073 0.000 0.864 228 L N 4.035 125.170 121.223 -0.147 0.000 2.282 228 L HA 0.256 4.606 4.340 0.016 0.000 0.287 228 L C 1.072 177.871 176.870 -0.118 0.000 1.075 228 L CA -0.103 54.659 54.840 -0.130 0.000 0.839 228 L CB 0.064 42.011 42.059 -0.186 0.000 1.219 228 L HN 0.292 nan 8.230 nan 0.000 0.434 229 N N 0.594 119.239 118.700 -0.093 0.000 2.299 229 N HA 0.029 4.778 4.740 0.016 0.000 0.187 229 N C 0.099 175.553 175.510 -0.094 0.000 1.099 229 N CA 0.096 53.080 53.050 -0.109 0.000 0.867 229 N CB 0.679 39.119 38.487 -0.078 0.000 0.974 229 N HN 0.639 nan 8.380 nan 0.000 0.477 230 S N -1.653 114.014 115.700 -0.055 0.000 2.607 230 S HA 0.379 4.859 4.470 0.016 0.000 0.273 230 S C -0.004 174.603 174.600 0.011 0.000 1.148 230 S CA -0.740 57.446 58.200 -0.023 0.000 0.833 230 S CB 1.823 65.018 63.200 -0.009 0.000 1.130 230 S HN -0.259 nan 8.310 nan 0.000 0.470 231 D N 1.045 121.465 120.400 0.034 0.000 2.149 231 D HA -0.090 4.559 4.640 0.016 0.000 0.198 231 D C 1.573 177.917 176.300 0.073 0.000 0.990 231 D CA 1.567 55.608 54.000 0.069 0.000 0.839 231 D CB -0.124 40.724 40.800 0.080 0.000 0.948 231 D HN 0.797 nan 8.370 nan 0.000 0.460 232 E N 0.475 120.704 120.200 0.048 0.000 2.077 232 E HA -0.188 4.171 4.350 0.016 0.000 0.193 232 E C 1.714 178.348 176.600 0.056 0.000 0.989 232 E CA 0.919 57.343 56.400 0.041 0.000 0.800 232 E CB 0.147 29.860 29.700 0.021 0.000 0.746 232 E HN 0.344 nan 8.360 nan 0.000 0.452 233 E N -0.253 119.977 120.200 0.049 0.000 2.072 233 E HA -0.149 4.211 4.350 0.016 0.000 0.191 233 E C 2.190 178.858 176.600 0.114 0.000 0.985 233 E CA 1.124 57.560 56.400 0.060 0.000 0.801 233 E CB 0.147 29.858 29.700 0.020 0.000 0.750 233 E HN 0.126 nan 8.360 nan 0.000 0.452 234 V N 2.236 122.218 119.914 0.113 0.000 2.295 234 V HA -0.252 3.877 4.120 0.016 0.000 0.246 234 V C 1.784 178.033 176.094 0.259 0.000 1.049 234 V CA 1.710 64.123 62.300 0.188 0.000 1.024 234 V CB -0.489 31.423 31.823 0.147 0.000 0.648 234 V HN 0.272 nan 8.190 nan 0.000 0.447 235 N N -0.057 118.770 118.700 0.213 0.000 2.381 235 N HA -0.120 4.630 4.740 0.016 0.000 0.182 235 N C 1.878 177.542 175.510 0.256 0.000 1.025 235 N CA 0.942 54.168 53.050 0.293 0.000 0.888 235 N CB -0.250 38.357 38.487 0.199 0.000 0.965 235 N HN 0.365 nan 8.380 nan 0.000 0.438 236 K N -0.557 119.946 120.400 0.172 0.000 2.155 236 K HA -0.067 4.263 4.320 0.016 0.000 0.203 236 K C 1.560 178.255 176.600 0.158 0.000 1.052 236 K CA 0.520 56.882 56.287 0.124 0.000 0.948 236 K CB -0.490 32.067 32.500 0.094 0.000 0.728 236 K HN 0.526 nan 8.250 nan 0.000 0.448 237 W N 1.063 122.382 121.300 0.032 0.000 2.443 237 W HA 0.226 4.902 4.660 0.027 0.000 0.296 237 W C 0.301 176.855 176.519 0.059 0.000 1.202 237 W CA 0.399 57.770 57.345 0.043 0.000 1.312 237 W CB -0.130 29.363 29.460 0.055 0.000 1.120 237 W HN 0.033 nan 8.180 nan 0.000 0.536 238 L N 1.868 123.065 121.223 -0.044 0.000 2.483 238 L HA -0.004 4.345 4.340 0.016 0.000 0.275 238 L C 0.521 177.247 176.870 -0.240 0.000 1.220 238 L CA 0.196 54.848 54.840 -0.313 0.000 0.833 238 L CB 0.018 41.799 42.059 -0.464 0.000 1.102 238 L HN -0.034 nan 8.230 nan 0.000 0.490 239 H N 2.476 121.323 119.070 -0.372 0.000 2.552 239 H HA 0.306 4.870 4.556 0.013 0.000 0.311 239 H C -0.873 174.189 175.328 -0.443 0.000 1.071 239 H CA -0.385 55.473 56.048 -0.317 0.000 1.307 239 H CB 1.094 30.705 29.762 -0.253 0.000 1.416 239 H HN 0.283 nan 8.280 nan 0.000 0.464 240 F N 2.604 122.365 119.950 -0.315 0.000 2.425 240 F HA 0.320 4.843 4.527 -0.008 0.000 0.331 240 F C -0.388 175.131 175.800 -0.468 0.000 1.085 240 F CA -0.422 57.444 58.000 -0.223 0.000 1.028 240 F CB 1.038 39.942 39.000 -0.161 0.000 1.177 240 F HN 0.440 nan 8.300 nan 0.000 0.487 241 Y N -0.248 120.200 120.300 0.247 0.000 2.581 241 Y HA 0.371 4.941 4.550 0.032 0.000 0.345 241 Y C -0.687 175.312 175.900 0.165 0.000 1.036 241 Y CA -1.291 56.913 58.100 0.174 0.000 1.042 241 Y CB 1.738 40.286 38.460 0.148 0.000 1.289 241 Y HN 0.443 nan 8.280 nan 0.000 0.471 242 E N 2.430 122.810 120.200 0.300 0.000 2.113 242 E HA 0.546 4.906 4.350 0.016 0.000 0.273 242 E C -1.404 175.321 176.600 0.208 0.000 0.924 242 E CA -0.380 56.148 56.400 0.213 0.000 0.764 242 E CB 0.812 30.598 29.700 0.143 0.000 1.104 242 E HN 0.608 nan 8.360 nan 0.000 0.406 243 M N 3.459 123.175 119.600 0.193 0.000 2.664 243 M HA 0.399 4.888 4.480 0.016 0.000 0.314 243 M C -0.632 175.729 176.300 0.101 0.000 1.200 243 M CA -0.848 54.554 55.300 0.170 0.000 0.916 243 M CB 2.137 34.882 32.600 0.242 0.000 1.717 243 M HN 0.341 nan 8.290 nan 0.000 0.470 244 K N 0.827 121.291 120.400 0.106 0.000 2.267 244 K HA 0.860 5.190 4.320 0.016 0.000 0.246 244 K C -0.836 175.783 176.600 0.031 0.000 0.954 244 K CA -0.975 55.326 56.287 0.023 0.000 0.824 244 K CB 1.757 34.228 32.500 -0.049 0.000 1.167 244 K HN 0.671 nan 8.250 nan 0.000 0.431 245 A N 2.393 125.186 122.820 -0.045 0.000 2.448 245 A HA 0.296 4.625 4.320 0.016 0.000 0.239 245 A C -2.073 175.481 177.584 -0.049 0.000 1.080 245 A CA -0.998 51.009 52.037 -0.051 0.000 0.779 245 A CB -0.656 18.279 19.000 -0.110 0.000 1.026 245 A HN 0.699 nan 8.150 nan 0.000 0.499 246 P HA 0.524 nan 4.420 nan 0.000 0.284 246 P C -1.191 176.107 177.300 -0.004 0.000 1.253 246 P CA -0.053 63.034 63.100 -0.021 0.000 0.800 246 P CB 0.876 32.535 31.700 -0.067 0.000 0.961 247 L N 2.391 123.519 121.223 -0.159 0.000 2.386 247 L HA 0.475 4.825 4.340 0.016 0.000 0.271 247 L C -0.337 176.308 176.870 -0.375 0.000 0.993 247 L CA -1.278 53.406 54.840 -0.259 0.000 0.819 247 L CB 2.507 44.350 42.059 -0.360 0.000 1.294 247 L HN 0.046 nan 8.230 nan 0.000 0.414 248 V N 1.819 121.403 119.914 -0.550 0.000 2.350 248 V HA 0.324 4.454 4.120 0.016 0.000 0.276 248 V C -0.200 175.546 176.094 -0.581 0.000 1.028 248 V CA -0.357 61.545 62.300 -0.663 0.000 0.860 248 V CB 1.270 32.482 31.823 -1.019 0.000 0.990 248 V HN 0.818 nan 8.190 nan 0.000 0.453 249 C N 6.141 125.140 119.300 -0.501 0.000 2.411 249 C HA 0.679 5.148 4.460 0.016 0.000 0.330 249 C C 0.055 174.859 174.990 -0.311 0.000 1.224 249 C CA -0.893 57.788 59.018 -0.560 0.000 1.770 249 C CB 0.948 27.791 27.740 -1.494 0.000 2.297 249 C HN 0.751 nan 8.230 nan 0.000 0.507 250 L N 4.818 125.996 121.223 -0.075 0.000 2.417 250 L HA 0.382 4.732 4.340 0.016 0.000 0.259 250 L C -2.401 174.539 176.870 0.117 0.000 1.023 250 L CA -1.195 53.695 54.840 0.082 0.000 0.901 250 L CB 1.077 43.202 42.059 0.110 0.000 1.227 250 L HN 0.431 nan 8.230 nan 0.000 0.454 251 P HA 0.404 nan 4.420 nan 0.000 0.290 251 P C -0.890 176.557 177.300 0.245 0.000 1.275 251 P CA -0.565 62.728 63.100 0.322 0.000 0.841 251 P CB 2.869 34.904 31.700 0.559 0.000 1.042 252 V N 3.760 123.817 119.914 0.239 0.000 2.577 252 V HA 0.575 4.705 4.120 0.016 0.000 0.303 252 V C -0.340 175.897 176.094 0.239 0.000 1.042 252 V CA -0.362 62.019 62.300 0.134 0.000 0.872 252 V CB 0.999 32.897 31.823 0.125 0.000 0.998 252 V HN 0.572 nan 8.190 nan 0.000 0.423 253 F N 3.105 123.043 119.950 -0.020 0.000 2.631 253 F HA 0.960 5.497 4.527 0.017 0.000 0.308 253 F C -1.178 174.588 175.800 -0.057 0.000 1.097 253 F CA -1.252 56.728 58.000 -0.033 0.000 0.952 253 F CB 1.934 40.880 39.000 -0.089 0.000 1.307 253 F HN 0.160 nan 8.300 nan 0.000 0.450 254 V N 1.773 121.775 119.914 0.147 0.000 2.623 254 V HA 0.265 4.395 4.120 0.016 0.000 0.304 254 V C 0.582 176.748 176.094 0.121 0.000 1.054 254 V CA -0.053 62.289 62.300 0.070 0.000 0.882 254 V CB 1.607 33.520 31.823 0.151 0.000 1.002 254 V HN 1.087 nan 8.190 nan 0.000 0.424 255 S N 3.373 119.127 115.700 0.090 0.000 2.383 255 S HA 0.082 4.562 4.470 0.016 0.000 0.227 255 S C 0.913 175.577 174.600 0.107 0.000 1.026 255 S CA 1.055 59.319 58.200 0.107 0.000 0.981 255 S CB -0.083 63.177 63.200 0.100 0.000 0.818 255 S HN 1.319 nan 8.310 nan 0.000 0.472 256 R N 0.767 121.340 120.500 0.123 0.000 2.548 256 R HA 0.533 4.883 4.340 0.016 0.000 0.280 256 R C -1.660 174.702 176.300 0.102 0.000 1.061 256 R CA -0.357 55.805 56.100 0.104 0.000 0.915 256 R CB 0.140 30.500 30.300 0.100 0.000 1.210 256 R HN 0.327 nan 8.270 nan 0.000 0.442 257 D N 4.274 124.712 120.400 0.063 0.000 2.338 257 D HA 0.178 4.828 4.640 0.016 0.000 0.255 257 D C -1.041 175.239 176.300 -0.034 0.000 1.237 257 D CA -1.729 52.288 54.000 0.029 0.000 0.883 257 D CB 1.744 42.558 40.800 0.024 0.000 1.087 257 D HN 0.398 nan 8.370 nan 0.000 0.485 258 P HA 0.163 nan 4.420 nan 0.000 0.241 258 P C 0.399 177.531 177.300 -0.280 0.000 1.191 258 P CA 0.240 63.223 63.100 -0.194 0.000 0.771 258 P CB 0.543 31.965 31.700 -0.464 0.000 0.929 259 G N -0.891 107.723 108.800 -0.310 0.000 2.325 259 G HA2 -0.090 3.880 3.960 0.016 0.000 0.214 259 G HA3 -0.090 3.880 3.960 0.016 0.000 0.214 259 G C -0.193 174.317 174.900 -0.649 0.000 1.087 259 G CA -0.636 44.215 45.100 -0.414 0.000 0.811 259 G HN 0.170 nan 8.290 nan 0.000 0.486 260 F N 0.560 120.419 119.950 -0.151 0.000 2.735 260 F HA 0.338 4.875 4.527 0.016 0.000 0.308 260 F C 1.017 176.763 175.800 -0.090 0.000 1.112 260 F CA -0.142 57.783 58.000 -0.124 0.000 1.235 260 F CB 0.905 39.810 39.000 -0.158 0.000 1.027 260 F HN 0.215 nan 8.300 nan 0.000 0.528 261 D N 2.073 122.487 120.400 0.023 0.000 2.746 261 D HA -0.201 4.448 4.640 0.016 0.000 0.241 261 D C -0.535 175.776 176.300 0.019 0.000 1.140 261 D CA 0.469 54.467 54.000 -0.002 0.000 0.707 261 D CB -0.844 39.934 40.800 -0.037 0.000 1.034 261 D HN 0.232 nan 8.370 nan 0.000 0.423 262 L N 0.066 121.316 121.223 0.045 0.000 2.399 262 L HA 0.426 4.776 4.340 0.016 0.000 0.266 262 L C 1.186 178.087 176.870 0.051 0.000 1.114 262 L CA -0.924 53.951 54.840 0.060 0.000 0.804 262 L CB 0.905 43.017 42.059 0.088 0.000 1.146 262 L HN 0.011 nan 8.230 nan 0.000 0.451 263 R N 1.452 121.989 120.500 0.061 0.000 2.242 263 R HA 0.211 4.561 4.340 0.016 0.000 0.334 263 R C 0.558 176.924 176.300 0.109 0.000 1.071 263 R CA 0.097 56.239 56.100 0.070 0.000 0.922 263 R CB 0.264 30.602 30.300 0.064 0.000 1.023 263 R HN 0.604 nan 8.270 nan 0.000 0.458 264 L N 2.342 123.630 121.223 0.108 0.000 2.217 264 L HA 0.068 4.417 4.340 0.016 0.000 0.211 264 L C 0.002 176.976 176.870 0.174 0.000 1.107 264 L CA 1.144 56.062 54.840 0.131 0.000 0.783 264 L CB -0.075 42.049 42.059 0.108 0.000 0.919 264 L HN 0.608 nan 8.230 nan 0.000 0.442 265 E N -1.323 118.981 120.200 0.173 0.000 2.278 265 E HA 0.385 4.745 4.350 0.016 0.000 0.272 265 E C -1.154 175.601 176.600 0.258 0.000 0.890 265 E CA -0.409 56.118 56.400 0.212 0.000 0.770 265 E CB 2.146 31.935 29.700 0.148 0.000 1.212 265 E HN 0.084 nan 8.360 nan 0.000 0.415 266 H N 1.491 120.653 119.070 0.152 0.000 3.083 266 H HA 0.344 4.909 4.556 0.014 0.000 0.339 266 H C -1.533 173.847 175.328 0.087 0.000 1.020 266 H CA -0.569 55.534 56.048 0.091 0.000 1.360 266 H CB 1.636 31.441 29.762 0.071 0.000 1.811 266 H HN 0.412 nan 8.280 nan 0.000 0.493 267 T N 4.567 119.229 114.554 0.181 0.000 2.881 267 T HA 0.259 4.619 4.350 0.016 0.000 0.291 267 T C -0.812 174.011 174.700 0.206 0.000 0.990 267 T CA -0.615 61.583 62.100 0.162 0.000 0.976 267 T CB 1.109 70.161 68.868 0.307 0.000 0.970 267 T HN 0.547 nan 8.240 nan 0.000 0.438 268 H N 1.680 120.717 119.070 -0.054 0.000 2.616 268 H HA 0.744 5.312 4.556 0.020 0.000 0.353 268 H C -0.861 174.490 175.328 0.039 0.000 1.170 268 H CA -1.097 54.916 56.048 -0.058 0.000 1.212 268 H CB 1.848 31.539 29.762 -0.118 0.000 1.653 268 H HN 0.632 nan 8.280 nan 0.000 0.537 269 F N 0.206 120.170 119.950 0.023 0.000 2.662 269 F HA 0.580 5.111 4.527 0.006 0.000 0.312 269 F C -1.656 174.103 175.800 -0.068 0.000 1.113 269 F CA -1.273 56.658 58.000 -0.114 0.000 0.951 269 F CB 1.067 39.941 39.000 -0.211 0.000 1.344 269 F HN 0.395 nan 8.300 nan 0.000 0.462 270 F N -0.125 119.785 119.950 -0.068 0.000 2.706 270 F HA 0.955 5.491 4.527 0.015 0.000 0.328 270 F C -0.711 174.946 175.800 -0.239 0.000 1.123 270 F CA -0.720 57.101 58.000 -0.297 0.000 0.978 270 F CB 1.544 40.094 39.000 -0.749 0.000 1.404 270 F HN 0.925 nan 8.300 nan 0.000 0.497 271 S N -0.427 115.188 115.700 -0.141 0.000 2.636 271 S HA 0.497 4.976 4.470 0.016 0.000 0.268 271 S C -0.526 173.981 174.600 -0.155 0.000 1.159 271 S CA -1.121 56.910 58.200 -0.282 0.000 0.815 271 S CB 1.897 64.716 63.200 -0.636 0.000 1.130 271 S HN 0.714 nan 8.310 nan 0.000 0.471 272 R N 0.585 121.010 120.500 -0.125 0.000 2.317 272 R HA 0.179 4.529 4.340 0.016 0.000 0.208 272 R C 0.466 176.781 176.300 0.024 0.000 0.914 272 R CA 0.709 56.811 56.100 0.002 0.000 1.060 272 R CB -1.262 29.068 30.300 0.049 0.000 1.015 272 R HN 0.948 nan 8.270 nan 0.000 0.498 273 H N -2.978 116.095 119.070 0.005 0.000 2.492 273 H HA 0.436 4.999 4.556 0.012 0.000 0.264 273 H C 0.814 176.136 175.328 -0.009 0.000 1.150 273 H CA -0.012 56.033 56.048 -0.005 0.000 0.962 273 H CB 0.237 29.990 29.762 -0.016 0.000 1.766 273 H HN 0.131 nan 8.280 nan 0.000 0.589 274 G N 0.105 108.851 108.800 -0.091 0.000 2.148 274 G HA2 -0.289 3.681 3.960 0.016 0.000 0.254 274 G HA3 -0.289 3.681 3.960 0.016 0.000 0.254 274 G C -0.237 174.596 174.900 -0.111 0.000 0.981 274 G CA 0.175 45.231 45.100 -0.073 0.000 0.670 274 G HN 0.588 nan 8.290 nan 0.000 0.528 275 E N -0.418 119.677 120.200 -0.175 0.000 2.199 275 E HA 0.640 5.000 4.350 0.016 0.000 0.269 275 E C 0.381 176.928 176.600 -0.088 0.000 0.899 275 E CA -0.142 56.197 56.400 -0.102 0.000 0.772 275 E CB 1.955 31.677 29.700 0.037 0.000 1.155 275 E HN 0.693 nan 8.360 nan 0.000 0.408 276 G N 0.582 109.268 108.800 -0.189 0.000 2.559 276 G HA2 0.683 4.653 3.960 0.016 0.000 0.291 276 G HA3 0.683 4.653 3.960 0.016 0.000 0.291 276 G C -0.574 173.845 174.900 -0.801 0.000 1.424 276 G CA 0.011 44.790 45.100 -0.536 0.000 0.786 276 G HN 0.788 nan 8.290 nan 0.000 0.485 277 G N -1.335 106.731 108.800 -1.224 0.000 2.334 277 G HA2 0.413 4.382 3.960 0.016 0.000 0.249 277 G HA3 0.413 4.382 3.960 0.016 0.000 0.249 277 G C -1.237 173.095 174.900 -0.946 0.000 1.327 277 G CA -0.067 44.526 45.100 -0.845 0.000 0.979 277 G HN 1.466 nan 8.290 nan 0.000 0.471 278 H N -0.513 118.157 119.070 -0.666 0.000 2.552 278 H HA 0.632 5.197 4.556 0.014 0.000 0.311 278 H C -0.645 174.745 175.328 0.105 0.000 1.071 278 H CA -0.688 55.137 56.048 -0.371 0.000 1.307 278 H CB 0.909 30.233 29.762 -0.731 0.000 1.416 278 H HN 0.659 nan 8.280 nan 0.000 0.464 279 Y N 6.061 126.467 120.300 0.177 0.000 2.402 279 Y HA 0.080 4.641 4.550 0.018 0.000 0.333 279 Y C 0.204 176.195 175.900 0.150 0.000 1.076 279 Y CA 0.307 58.606 58.100 0.331 0.000 1.299 279 Y CB 0.448 39.114 38.460 0.342 0.000 1.197 279 Y HN 0.799 nan 8.280 nan 0.000 0.517 280 H N 5.183 124.089 119.070 -0.273 0.000 2.368 280 H HA 0.112 4.683 4.556 0.025 0.000 0.311 280 H C -0.874 174.068 175.328 -0.642 0.000 1.042 280 H CA 1.446 57.289 56.048 -0.342 0.000 1.377 280 H CB 0.662 30.221 29.762 -0.339 0.000 1.473 280 H HN 0.660 nan 8.280 nan 0.000 0.593 281 Y N -0.457 119.574 120.300 -0.448 0.000 2.814 281 Y HA 0.237 4.796 4.550 0.015 0.000 0.348 281 Y C -1.614 174.284 175.900 -0.004 0.000 1.245 281 Y CA -1.845 56.078 58.100 -0.294 0.000 1.086 281 Y CB 0.166 38.619 38.460 -0.012 0.000 1.373 281 Y HN 0.048 nan 8.280 nan 0.000 0.451 282 D N -0.986 119.710 120.400 0.493 0.000 2.283 282 D HA 0.456 5.106 4.640 0.016 0.000 0.248 282 D C 0.566 177.081 176.300 0.358 0.000 1.072 282 D CA -0.103 54.135 54.000 0.398 0.000 0.929 282 D CB 1.819 42.851 40.800 0.386 0.000 1.182 282 D HN 0.817 nan 8.370 nan 0.000 0.433 283 T N -3.094 111.607 114.554 0.246 0.000 3.129 283 T HA 0.169 4.528 4.350 0.016 0.000 0.267 283 T C 0.543 175.311 174.700 0.114 0.000 1.018 283 T CA -0.048 62.171 62.100 0.198 0.000 0.903 283 T CB -0.479 68.498 68.868 0.181 0.000 1.067 283 T HN 0.574 nan 8.240 nan 0.000 0.549 284 T N -0.586 114.028 114.554 0.100 0.000 3.418 284 T HA 0.430 4.789 4.350 0.016 0.000 0.315 284 T C -2.478 172.258 174.700 0.059 0.000 1.447 284 T CA -1.290 60.845 62.100 0.058 0.000 1.641 284 T CB 1.343 70.232 68.868 0.035 0.000 0.904 284 T HN -0.133 nan 8.240 nan 0.000 0.640 285 P HA -0.054 nan 4.420 nan 0.000 0.219 285 P C 1.113 178.445 177.300 0.054 0.000 1.150 285 P CA 1.183 64.319 63.100 0.060 0.000 0.814 285 P CB 0.091 31.796 31.700 0.009 0.000 0.787 286 D N 0.309 120.728 120.400 0.031 0.000 2.264 286 D HA -0.133 4.516 4.640 0.016 0.000 0.208 286 D C 1.723 178.041 176.300 0.029 0.000 0.966 286 D CA 0.936 54.952 54.000 0.027 0.000 0.864 286 D CB -1.145 39.663 40.800 0.013 0.000 0.933 286 D HN 0.373 nan 8.370 nan 0.000 0.499 287 I N -2.792 117.791 120.570 0.021 0.000 4.227 287 I HA 0.261 4.441 4.170 0.016 0.000 0.334 287 I C 0.441 176.544 176.117 -0.023 0.000 1.341 287 I CA -0.590 60.710 61.300 -0.001 0.000 1.123 287 I CB 0.680 38.672 38.000 -0.013 0.000 1.097 287 I HN -0.191 nan 8.210 nan 0.000 0.399 288 V N 3.089 122.998 119.914 -0.008 0.000 2.673 288 V HA 0.135 4.265 4.120 0.016 0.000 0.303 288 V C -0.209 175.796 176.094 -0.148 0.000 1.046 288 V CA 0.675 62.916 62.300 -0.098 0.000 1.126 288 V CB 0.641 32.443 31.823 -0.034 0.000 0.934 288 V HN 0.448 nan 8.190 nan 0.000 0.487 289 E N 5.586 125.592 120.200 -0.322 0.000 2.241 289 E HA 0.401 4.760 4.350 0.016 0.000 0.263 289 E C -1.876 174.422 176.600 -0.503 0.000 0.882 289 E CA -0.422 55.799 56.400 -0.298 0.000 0.769 289 E CB 2.033 31.623 29.700 -0.184 0.000 1.185 289 E HN 0.718 nan 8.360 nan 0.000 0.415 290 Y N 1.701 121.754 120.300 -0.412 0.000 2.377 290 Y HA 0.487 5.046 4.550 0.015 0.000 0.339 290 Y C -0.425 175.192 175.900 -0.473 0.000 1.011 290 Y CA -1.107 56.627 58.100 -0.610 0.000 1.093 290 Y CB 1.488 39.046 38.460 -1.503 0.000 1.201 290 Y HN 0.360 nan 8.280 nan 0.000 0.455 291 L N 2.975 124.112 121.223 -0.144 0.000 2.406 291 L HA 0.858 5.208 4.340 0.016 0.000 0.270 291 L C -0.517 176.269 176.870 -0.141 0.000 0.982 291 L CA -0.118 54.629 54.840 -0.156 0.000 0.843 291 L CB 1.252 43.247 42.059 -0.107 0.000 1.225 291 L HN 0.671 nan 8.230 nan 0.000 0.412 292 G N 3.144 111.767 108.800 -0.296 0.000 2.453 292 G HA2 0.586 4.556 3.960 0.016 0.000 0.323 292 G HA3 0.586 4.556 3.960 0.016 0.000 0.323 292 G C -2.020 172.192 174.900 -1.147 0.000 1.198 292 G CA -0.380 44.408 45.100 -0.520 0.000 0.959 292 G HN 0.387 nan 8.290 nan 0.000 0.482 293 Y N 0.348 120.174 120.300 -0.790 0.000 2.326 293 Y HA 0.595 5.155 4.550 0.016 0.000 0.329 293 Y C -0.512 174.966 175.900 -0.702 0.000 0.973 293 Y CA -0.808 56.958 58.100 -0.556 0.000 1.162 293 Y CB 1.677 39.952 38.460 -0.309 0.000 1.147 293 Y HN 0.417 nan 8.280 nan 0.000 0.456 294 F N 2.978 122.989 119.950 0.100 0.000 2.603 294 F HA 0.780 5.315 4.527 0.015 0.000 0.317 294 F C -0.749 175.026 175.800 -0.041 0.000 1.066 294 F CA -1.115 56.863 58.000 -0.036 0.000 0.941 294 F CB 2.055 41.030 39.000 -0.042 0.000 1.291 294 F HN 0.121 nan 8.300 nan 0.000 0.472 295 L N 2.600 123.868 121.223 0.075 0.000 2.434 295 L HA 0.513 4.863 4.340 0.016 0.000 0.260 295 L C -2.611 174.268 176.870 0.015 0.000 0.983 295 L CA -2.110 52.785 54.840 0.091 0.000 0.820 295 L CB 3.259 45.460 42.059 0.236 0.000 1.361 295 L HN 0.275 nan 8.230 nan 0.000 0.410 296 P HA 0.160 nan 4.420 nan 0.000 0.275 296 P C -1.039 176.272 177.300 0.019 0.000 1.228 296 P CA -0.346 62.699 63.100 -0.092 0.000 0.786 296 P CB 1.225 32.850 31.700 -0.125 0.000 0.927 297 A N 1.928 124.716 122.820 -0.053 0.000 2.331 297 A HA 0.161 4.491 4.320 0.016 0.000 0.283 297 A C 1.330 178.963 177.584 0.083 0.000 1.142 297 A CA -0.447 51.638 52.037 0.080 0.000 0.812 297 A CB -0.073 19.018 19.000 0.152 0.000 1.074 297 A HN 0.691 nan 8.150 nan 0.000 0.497 298 E N 1.250 121.469 120.200 0.032 0.000 2.158 298 E HA 0.051 4.411 4.350 0.016 0.000 0.191 298 E C -0.818 175.486 176.600 -0.493 0.000 0.982 298 E CA 0.728 56.971 56.400 -0.262 0.000 0.823 298 E CB 0.095 29.556 29.700 -0.399 0.000 0.766 298 E HN 0.633 nan 8.360 nan 0.000 0.468 299 F N -0.119 119.941 119.950 0.182 0.000 2.599 299 F HA 0.390 4.926 4.527 0.016 0.000 0.311 299 F C -0.647 175.127 175.800 -0.043 0.000 1.076 299 F CA -1.104 56.857 58.000 -0.065 0.000 0.937 299 F CB 1.565 40.480 39.000 -0.142 0.000 1.282 299 F HN -0.173 nan 8.300 nan 0.000 0.460 300 L N 2.604 123.674 121.223 -0.254 0.000 2.322 300 L HA 0.600 4.949 4.340 0.016 0.000 0.281 300 L C -1.816 174.753 176.870 -0.501 0.000 1.014 300 L CA -0.593 54.098 54.840 -0.249 0.000 0.815 300 L CB 0.887 42.656 42.059 -0.483 0.000 1.247 300 L HN 0.476 nan 8.230 nan 0.000 0.421 301 Y N 3.939 124.172 120.300 -0.112 0.000 2.341 301 Y HA 0.647 5.207 4.550 0.016 0.000 0.338 301 Y C -0.218 175.578 175.900 -0.173 0.000 0.965 301 Y CA -0.588 57.420 58.100 -0.155 0.000 1.108 301 Y CB 1.570 39.965 38.460 -0.108 0.000 1.180 301 Y HN 0.499 nan 8.280 nan 0.000 0.458 302 R N 3.742 124.177 120.500 -0.108 0.000 2.265 302 R HA 0.608 4.958 4.340 0.016 0.000 0.328 302 R C -1.784 174.520 176.300 0.007 0.000 0.969 302 R CA -0.329 55.723 56.100 -0.081 0.000 0.832 302 R CB 0.161 30.380 30.300 -0.134 0.000 1.139 302 R HN 0.731 nan 8.270 nan 0.000 0.457 303 I N 3.460 124.033 120.570 0.005 0.000 2.406 303 I HA 0.214 4.394 4.170 0.016 0.000 0.290 303 I C -0.250 175.892 176.117 0.041 0.000 0.999 303 I CA -0.633 60.677 61.300 0.016 0.000 1.124 303 I CB 1.833 39.815 38.000 -0.031 0.000 1.289 303 I HN 0.705 nan 8.210 nan 0.000 0.441 304 D N 4.326 124.792 120.400 0.111 0.000 2.689 304 D HA -0.238 4.412 4.640 0.016 0.000 0.237 304 D C 0.267 176.682 176.300 0.192 0.000 1.148 304 D CA 0.748 54.873 54.000 0.208 0.000 0.656 304 D CB -0.235 40.779 40.800 0.357 0.000 1.050 304 D HN 0.640 nan 8.370 nan 0.000 0.426 305 Q N 0.324 120.184 119.800 0.099 0.000 2.274 305 Q HA 0.210 4.559 4.340 0.016 0.000 0.280 305 Q C -2.083 173.923 176.000 0.011 0.000 1.047 305 Q CA -1.090 54.727 55.803 0.024 0.000 0.907 305 Q CB 0.687 29.457 28.738 0.053 0.000 1.171 305 Q HN 0.113 nan 8.270 nan 0.000 0.381 306 P HA -0.070 nan 4.420 nan 0.000 0.264 306 P C -0.141 177.150 177.300 -0.015 0.000 1.193 306 P CA 0.062 63.078 63.100 -0.140 0.000 0.763 306 P CB 0.666 32.110 31.700 -0.427 0.000 0.810 307 K N 1.615 122.054 120.400 0.066 0.000 2.103 307 K HA -0.044 4.285 4.320 0.016 0.000 0.204 307 K C 0.150 176.765 176.600 0.025 0.000 1.052 307 K CA 1.198 57.512 56.287 0.045 0.000 0.945 307 K CB 0.077 32.615 32.500 0.063 0.000 0.722 307 K HN 0.562 nan 8.250 nan 0.000 0.443 308 E N 0.728 120.952 120.200 0.039 0.000 2.109 308 E HA 0.154 4.514 4.350 0.016 0.000 0.278 308 E C -0.490 176.096 176.600 -0.025 0.000 0.954 308 E CA -0.158 56.260 56.400 0.030 0.000 0.779 308 E CB 1.787 31.527 29.700 0.067 0.000 1.093 308 E HN -0.111 nan 8.360 nan 0.000 0.401 309 T N 2.408 116.934 114.554 -0.048 0.000 2.864 309 T HA 0.702 5.062 4.350 0.016 0.000 0.289 309 T C -1.563 173.088 174.700 -0.082 0.000 1.082 309 T CA -0.626 61.375 62.100 -0.165 0.000 1.009 309 T CB 0.714 69.489 68.868 -0.156 0.000 1.234 309 T HN 0.737 nan 8.240 nan 0.000 0.526 310 H N -1.756 117.307 119.070 -0.012 0.000 2.876 310 H HA 0.498 5.064 4.556 0.016 0.000 0.284 310 H C -0.212 175.118 175.328 0.003 0.000 1.445 310 H CA -0.211 55.836 56.048 -0.002 0.000 1.141 310 H CB 0.351 30.113 29.762 0.002 0.000 1.816 310 H HN 0.397 nan 8.280 nan 0.000 0.511 311 S N 0.161 116.023 115.700 0.271 0.000 2.602 311 S HA 0.323 4.803 4.470 0.016 0.000 0.240 311 S C -0.092 174.636 174.600 0.214 0.000 0.992 311 S CA -0.499 57.806 58.200 0.174 0.000 0.971 311 S CB -0.242 63.016 63.200 0.098 0.000 0.855 311 S HN 0.440 nan 8.310 nan 0.000 0.481 312 I N 2.280 123.067 120.570 0.360 0.000 2.428 312 I HA 0.478 4.658 4.170 0.016 0.000 0.289 312 I C 1.479 177.723 176.117 0.212 0.000 1.019 312 I CA 0.870 62.273 61.300 0.171 0.000 1.351 312 I CB -0.058 37.894 38.000 -0.080 0.000 1.412 312 I HN 0.519 nan 8.210 nan 0.000 0.513 313 G N 5.721 114.611 108.800 0.150 0.000 2.149 313 G HA2 -0.256 3.714 3.960 0.016 0.000 0.235 313 G HA3 -0.256 3.714 3.960 0.016 0.000 0.235 313 G C 0.912 175.904 174.900 0.153 0.000 1.018 313 G CA -0.228 44.966 45.100 0.156 0.000 0.728 313 G HN 0.658 nan 8.290 nan 0.000 0.508 314 R N -0.174 120.412 120.500 0.143 0.000 2.312 314 R HA 0.123 4.473 4.340 0.016 0.000 0.205 314 R C 0.449 176.841 176.300 0.153 0.000 0.904 314 R CA 0.146 56.317 56.100 0.119 0.000 1.052 314 R CB 0.183 30.540 30.300 0.096 0.000 1.014 314 R HN 0.411 nan 8.270 nan 0.000 0.503 315 D N 0.000 120.521 120.400 0.202 0.000 6.856 315 D HA 0.000 4.650 4.640 0.016 0.000 0.175 315 D CA 0.000 54.165 54.000 0.275 0.000 0.868 315 D CB 0.000 41.017 40.800 0.361 0.000 0.688 315 D HN 0.000 nan 8.370 nan 0.000 0.683