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 2zhj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETKGGTVKAA SGFNATEDAQ VLRKAMKGLG TDEDAIIGVL ACRNTAQRQE DATA SEQUENCE IRTAYKSTIG RDLLEDLKSE LSSNFEQVIL GMMTPTVLYD VQELRRAMKG DATA SEQUENCE AGTDEGCLIE ILASRNPEEI RRINQTYQQQ YGRSLEEDIC SDTSFMFQRV DATA SEQUENCE LVSLTAGGRD EGNYLDDALV KQDAQDLYEA GEKRWGTDEV KFLSILCSRN DATA SEQUENCE RNHLLHVFDE YKRISQKDIE QSIKSETSGS FEDALLAIVK CMRNKPAYFA DATA SEQUENCE ERLYKSMKGL GTDDSTLIRV MVSRAEIDML DIRANFKRLY GKSLYSFIKG DATA SEQUENCE DTSGDYRKVL LILCG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 2 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 3 T N -1.988 112.569 114.554 0.006 0.000 3.080 3 T HA 0.359 4.718 4.350 0.014 0.000 0.280 3 T C -0.003 174.706 174.700 0.015 0.000 0.926 3 T CA -0.240 61.866 62.100 0.010 0.000 0.883 3 T CB 0.534 69.407 68.868 0.010 0.000 1.194 3 T HN 0.152 nan 8.240 nan 0.000 0.541 4 K N 0.403 120.812 120.400 0.014 0.000 2.512 4 K HA 0.702 5.030 4.320 0.014 0.000 0.263 4 K C 0.287 176.896 176.600 0.016 0.000 0.966 4 K CA -0.120 56.178 56.287 0.019 0.000 0.851 4 K CB 2.091 34.604 32.500 0.021 0.000 1.395 4 K HN 0.349 nan 8.250 nan 0.000 0.440 5 G N 0.158 108.970 108.800 0.019 0.000 2.508 5 G HA2 -0.011 3.957 3.960 0.014 0.000 0.220 5 G HA3 -0.011 3.957 3.960 0.014 0.000 0.220 5 G C -0.055 174.848 174.900 0.006 0.000 1.287 5 G CA -0.571 44.537 45.100 0.013 0.000 0.916 5 G HN 0.871 nan 8.290 nan 0.000 0.574 6 G N -1.637 107.161 108.800 -0.003 0.000 2.502 6 G HA2 0.641 4.609 3.960 0.014 0.000 0.305 6 G HA3 0.641 4.609 3.960 0.014 0.000 0.305 6 G C 1.225 176.118 174.900 -0.012 0.000 1.190 6 G CA 1.211 46.303 45.100 -0.012 0.000 0.933 6 G HN 1.809 nan 8.290 nan 0.000 0.503 7 T N -2.809 111.735 114.554 -0.017 0.000 3.039 7 T HA 0.106 4.465 4.350 0.014 0.000 0.250 7 T C 0.755 175.442 174.700 -0.021 0.000 1.052 7 T CA 0.197 62.289 62.100 -0.014 0.000 1.125 7 T CB 0.127 68.989 68.868 -0.010 0.000 0.908 7 T HN 0.179 nan 8.240 nan 0.000 0.473 8 V N 2.884 122.779 119.914 -0.031 0.000 2.383 8 V HA 0.455 4.584 4.120 0.014 0.000 0.275 8 V C -0.100 175.967 176.094 -0.045 0.000 1.036 8 V CA -0.781 61.495 62.300 -0.041 0.000 0.889 8 V CB 1.162 32.954 31.823 -0.052 0.000 0.985 8 V HN 0.318 nan 8.190 nan 0.000 0.459 9 K N 2.684 123.055 120.400 -0.048 0.000 2.352 9 K HA 0.768 5.096 4.320 0.014 0.000 0.240 9 K C -0.161 176.395 176.600 -0.074 0.000 1.017 9 K CA -0.815 55.442 56.287 -0.050 0.000 0.851 9 K CB 2.256 34.736 32.500 -0.034 0.000 1.261 9 K HN 0.647 nan 8.250 nan 0.000 0.451 10 A N 0.900 123.674 122.820 -0.076 0.000 2.520 10 A HA 0.365 4.693 4.320 0.014 0.000 0.245 10 A C 0.220 177.746 177.584 -0.097 0.000 1.072 10 A CA 0.081 52.050 52.037 -0.112 0.000 0.761 10 A CB -0.239 18.712 19.000 -0.082 0.000 1.004 10 A HN 0.692 nan 8.150 nan 0.000 0.499 11 A N 3.135 125.870 122.820 -0.142 0.000 2.407 11 A HA 0.532 4.861 4.320 0.014 0.000 0.248 11 A C 0.983 178.563 177.584 -0.007 0.000 1.082 11 A CA 0.261 52.254 52.037 -0.074 0.000 0.785 11 A CB -0.142 18.804 19.000 -0.089 0.000 1.020 11 A HN 1.833 nan 8.150 nan 0.000 0.489 12 S N 1.109 116.824 115.700 0.025 0.000 2.632 12 S HA 0.527 5.006 4.470 0.014 0.000 0.267 12 S C 1.052 175.706 174.600 0.090 0.000 1.276 12 S CA 0.113 58.346 58.200 0.055 0.000 0.998 12 S CB 0.857 64.078 63.200 0.034 0.000 0.953 12 S HN 2.509 nan 8.310 nan 0.000 0.547 13 G N 0.293 109.150 108.800 0.095 0.000 2.258 13 G HA2 -0.275 3.694 3.960 0.014 0.000 0.274 13 G HA3 -0.275 3.694 3.960 0.014 0.000 0.274 13 G C -0.218 174.775 174.900 0.155 0.000 1.021 13 G CA 0.255 45.413 45.100 0.096 0.000 0.798 13 G HN 0.993 nan 8.290 nan 0.000 0.507 14 F N 1.310 121.264 119.950 0.007 0.000 2.571 14 F HA 0.465 4.996 4.527 0.006 0.000 0.384 14 F C 0.249 176.055 175.800 0.010 0.000 1.058 14 F CA -1.443 56.562 58.000 0.008 0.000 1.200 14 F CB 0.652 39.656 39.000 0.007 0.000 1.077 14 F HN 0.140 nan 8.300 nan 0.000 0.558 15 N N 5.122 123.734 118.700 -0.146 0.000 2.617 15 N HA 0.365 5.113 4.740 0.014 0.000 0.263 15 N C 0.192 175.495 175.510 -0.346 0.000 1.074 15 N CA 0.176 53.061 53.050 -0.275 0.000 0.841 15 N CB 1.283 39.720 38.487 -0.083 0.000 1.221 15 N HN 0.655 nan 8.380 nan 0.000 0.529 16 A N 2.244 124.674 122.820 -0.650 0.000 1.969 16 A HA -0.057 4.271 4.320 0.014 0.000 0.218 16 A C 1.807 179.325 177.584 -0.111 0.000 1.169 16 A CA 1.686 53.487 52.037 -0.394 0.000 0.635 16 A CB -0.488 18.241 19.000 -0.453 0.000 0.810 16 A HN 0.602 nan 8.150 nan 0.000 0.445 17 T N -0.444 114.040 114.554 -0.116 0.000 2.746 17 T HA -0.122 4.236 4.350 0.014 0.000 0.267 17 T C 1.942 176.632 174.700 -0.016 0.000 1.039 17 T CA 1.764 63.834 62.100 -0.049 0.000 1.142 17 T CB -0.164 68.668 68.868 -0.060 0.000 0.866 17 T HN 0.601 nan 8.240 nan 0.000 0.444 18 E N 1.211 121.397 120.200 -0.024 0.000 2.152 18 E HA -0.098 4.260 4.350 0.014 0.000 0.192 18 E C 1.773 178.400 176.600 0.046 0.000 0.983 18 E CA 0.918 57.323 56.400 0.008 0.000 0.818 18 E CB -0.359 29.343 29.700 0.004 0.000 0.758 18 E HN 0.281 nan 8.360 nan 0.000 0.467 19 D N 0.191 120.630 120.400 0.066 0.000 2.123 19 D HA -0.176 4.472 4.640 0.014 0.000 0.196 19 D C 1.746 178.126 176.300 0.133 0.000 0.992 19 D CA 1.693 55.761 54.000 0.114 0.000 0.833 19 D CB -0.481 40.429 40.800 0.182 0.000 0.954 19 D HN 0.327 nan 8.370 nan 0.000 0.455 20 A N 0.907 123.815 122.820 0.147 0.000 1.902 20 A HA -0.223 4.105 4.320 0.014 0.000 0.217 20 A C 2.121 179.819 177.584 0.190 0.000 1.181 20 A CA 1.335 53.529 52.037 0.260 0.000 0.623 20 A CB -0.463 18.665 19.000 0.213 0.000 0.818 20 A HN 0.153 nan 8.150 nan 0.000 0.443 21 Q N -0.410 119.438 119.800 0.081 0.000 2.084 21 Q HA -0.126 4.222 4.340 0.014 0.000 0.202 21 Q C 2.317 178.360 176.000 0.071 0.000 0.978 21 Q CA 1.694 57.523 55.803 0.043 0.000 0.844 21 Q CB -0.550 28.198 28.738 0.016 0.000 0.898 21 Q HN 0.509 nan 8.270 nan 0.000 0.426 22 V N 1.311 121.274 119.914 0.081 0.000 2.343 22 V HA -0.248 3.880 4.120 0.014 0.000 0.247 22 V C 2.371 178.526 176.094 0.100 0.000 1.051 22 V CA 1.420 63.767 62.300 0.077 0.000 1.036 22 V CB -0.511 31.355 31.823 0.072 0.000 0.654 22 V HN 0.269 nan 8.190 nan 0.000 0.451 23 L N -0.515 120.793 121.223 0.141 0.000 2.109 23 L HA -0.119 4.229 4.340 0.014 0.000 0.207 23 L C 2.708 179.705 176.870 0.211 0.000 1.086 23 L CA 1.310 56.241 54.840 0.151 0.000 0.760 23 L CB -0.571 41.561 42.059 0.121 0.000 0.910 23 L HN 0.248 nan 8.230 nan 0.000 0.437 24 R N 1.171 121.841 120.500 0.284 0.000 2.073 24 R HA -0.193 4.156 4.340 0.014 0.000 0.234 24 R C 2.195 178.557 176.300 0.104 0.000 1.134 24 R CA 1.753 57.975 56.100 0.204 0.000 0.952 24 R CB -0.408 29.913 30.300 0.035 0.000 0.850 24 R HN 0.201 nan 8.270 nan 0.000 0.433 25 K N -0.475 119.971 120.400 0.076 0.000 2.097 25 K HA -0.066 4.263 4.320 0.014 0.000 0.206 25 K C 1.799 178.434 176.600 0.058 0.000 1.049 25 K CA 1.400 57.718 56.287 0.052 0.000 0.933 25 K CB -0.254 32.270 32.500 0.041 0.000 0.717 25 K HN 0.243 nan 8.250 nan 0.000 0.442 26 A N 0.788 123.652 122.820 0.072 0.000 1.972 26 A HA -0.138 4.190 4.320 0.014 0.000 0.219 26 A C 1.986 179.612 177.584 0.069 0.000 1.169 26 A CA 1.636 53.714 52.037 0.068 0.000 0.635 26 A CB -0.297 18.749 19.000 0.077 0.000 0.810 26 A HN 0.378 nan 8.150 nan 0.000 0.446 27 M N -1.427 118.221 119.600 0.079 0.000 2.615 27 M HA 0.108 4.596 4.480 0.014 0.000 0.262 27 M C 0.872 177.209 176.300 0.062 0.000 1.198 27 M CA 0.147 55.491 55.300 0.074 0.000 1.165 27 M CB 0.057 32.710 32.600 0.088 0.000 1.310 27 M HN 0.215 nan 8.290 nan 0.000 0.494 28 K N 2.024 122.459 120.400 0.059 0.000 2.491 28 K HA 0.212 4.540 4.320 0.014 0.000 0.279 28 K C 0.244 176.864 176.600 0.033 0.000 1.026 28 K CA 0.918 57.230 56.287 0.042 0.000 1.070 28 K CB 0.032 32.551 32.500 0.032 0.000 0.887 28 K HN 0.356 nan 8.250 nan 0.000 0.481 29 G N 2.337 111.154 108.800 0.028 0.000 2.757 29 G HA2 -0.237 3.732 3.960 0.014 0.000 0.638 29 G HA3 -0.237 3.732 3.960 0.014 0.000 0.638 29 G C -0.989 173.926 174.900 0.024 0.000 1.344 29 G CA -0.473 44.640 45.100 0.023 0.000 0.855 29 G HN 0.707 nan 8.290 nan 0.000 0.537 30 L N 1.549 122.784 121.223 0.020 0.000 2.540 30 L HA 0.504 4.852 4.340 0.014 0.000 0.276 30 L C 1.354 178.237 176.870 0.022 0.000 1.212 30 L CA 2.653 57.505 54.840 0.020 0.000 0.893 30 L CB -0.009 42.059 42.059 0.015 0.000 1.138 30 L HN 2.832 nan 8.230 nan 0.000 0.491 31 G N 3.130 111.945 108.800 0.025 0.000 2.746 31 G HA2 -0.043 3.926 3.960 0.014 0.000 0.685 31 G HA3 -0.043 3.926 3.960 0.014 0.000 0.685 31 G C -0.549 174.373 174.900 0.037 0.000 1.350 31 G CA -0.437 44.679 45.100 0.027 0.000 0.837 31 G HN 0.934 nan 8.290 nan 0.000 0.564 32 T N 0.350 114.929 114.554 0.041 0.000 2.933 32 T HA 0.505 4.863 4.350 0.014 0.000 0.305 32 T C -1.065 173.666 174.700 0.050 0.000 1.092 32 T CA -0.379 61.755 62.100 0.057 0.000 1.008 32 T CB 1.998 70.914 68.868 0.080 0.000 1.102 32 T HN 0.735 nan 8.240 nan 0.000 0.469 33 D N 1.932 122.365 120.400 0.056 0.000 2.522 33 D HA 0.223 4.872 4.640 0.014 0.000 0.218 33 D C 0.841 177.183 176.300 0.069 0.000 1.149 33 D CA -0.335 53.694 54.000 0.048 0.000 0.981 33 D CB 0.724 41.551 40.800 0.044 0.000 1.041 33 D HN 0.438 nan 8.370 nan 0.000 0.518 34 E N 0.922 121.159 120.200 0.062 0.000 2.153 34 E HA -0.128 4.230 4.350 0.014 0.000 0.194 34 E C 1.159 177.807 176.600 0.079 0.000 0.988 34 E CA 0.861 57.323 56.400 0.103 0.000 0.811 34 E CB 0.254 29.919 29.700 -0.059 0.000 0.746 34 E HN 0.407 nan 8.360 nan 0.000 0.466 35 D N 0.189 120.604 120.400 0.025 0.000 2.144 35 D HA -0.110 4.538 4.640 0.014 0.000 0.199 35 D C 1.831 178.162 176.300 0.051 0.000 0.984 35 D CA 1.367 55.382 54.000 0.025 0.000 0.834 35 D CB -0.231 40.573 40.800 0.008 0.000 0.955 35 D HN 0.226 nan 8.370 nan 0.000 0.465 36 A N 0.610 123.464 122.820 0.056 0.000 1.898 36 A HA -0.090 4.239 4.320 0.014 0.000 0.216 36 A C 2.358 179.986 177.584 0.074 0.000 1.181 36 A CA 0.648 52.721 52.037 0.060 0.000 0.620 36 A CB -0.606 18.427 19.000 0.056 0.000 0.819 36 A HN 0.168 nan 8.150 nan 0.000 0.442 37 I N -0.225 120.404 120.570 0.098 0.000 2.163 37 I HA -0.293 3.885 4.170 0.014 0.000 0.243 37 I C 2.307 178.486 176.117 0.102 0.000 1.085 37 I CA 1.533 62.893 61.300 0.101 0.000 1.347 37 I CB -0.367 37.714 38.000 0.135 0.000 1.044 37 I HN 0.306 nan 8.210 nan 0.000 0.408 38 I N 0.586 121.245 120.570 0.150 0.000 2.226 38 I HA -0.198 3.980 4.170 0.014 0.000 0.245 38 I C 2.635 178.795 176.117 0.071 0.000 1.100 38 I CA 1.627 63.006 61.300 0.131 0.000 1.374 38 I CB -0.840 37.249 38.000 0.148 0.000 1.057 38 I HN 0.264 nan 8.210 nan 0.000 0.413 39 G N 0.185 109.022 108.800 0.061 0.000 2.443 39 G HA2 -0.116 3.852 3.960 0.014 0.000 0.219 39 G HA3 -0.116 3.852 3.960 0.014 0.000 0.219 39 G C 1.650 176.573 174.900 0.039 0.000 1.131 39 G CA 0.640 45.766 45.100 0.043 0.000 0.775 39 G HN 0.222 nan 8.290 nan 0.000 0.547 40 V N 0.676 120.618 119.914 0.045 0.000 2.256 40 V HA 0.013 4.141 4.120 0.014 0.000 0.240 40 V C 2.810 178.915 176.094 0.019 0.000 1.036 40 V CA 1.182 63.508 62.300 0.043 0.000 1.008 40 V CB -0.490 31.368 31.823 0.059 0.000 0.648 40 V HN 0.289 nan 8.190 nan 0.000 0.453 41 L N 0.290 121.521 121.223 0.013 0.000 2.141 41 L HA -0.053 4.295 4.340 0.014 0.000 0.209 41 L C 2.456 179.308 176.870 -0.030 0.000 1.094 41 L CA 1.336 56.164 54.840 -0.019 0.000 0.763 41 L CB -0.625 41.413 42.059 -0.035 0.000 0.908 41 L HN 0.371 nan 8.230 nan 0.000 0.437 42 A N -1.723 121.092 122.820 -0.007 0.000 2.206 42 A HA -0.071 4.257 4.320 0.014 0.000 0.211 42 A C 1.746 179.316 177.584 -0.023 0.000 1.158 42 A CA 0.569 52.598 52.037 -0.013 0.000 0.761 42 A CB -0.599 18.410 19.000 0.015 0.000 0.801 42 A HN 0.542 nan 8.150 nan 0.000 0.473 43 C N 0.551 119.836 119.300 -0.025 0.000 2.881 43 C HA 0.403 4.871 4.460 0.014 0.000 0.290 43 C C 0.447 175.394 174.990 -0.073 0.000 1.362 43 C CA -0.699 58.298 59.018 -0.034 0.000 1.757 43 C CB -1.216 26.518 27.740 -0.010 0.000 2.265 43 C HN 0.328 nan 8.230 nan 0.000 0.600 44 R N 2.118 122.556 120.500 -0.103 0.000 2.750 44 R HA 0.339 4.687 4.340 0.014 0.000 0.281 44 R C -0.327 175.872 176.300 -0.168 0.000 0.972 44 R CA -0.145 55.840 56.100 -0.192 0.000 0.912 44 R CB 1.050 31.216 30.300 -0.223 0.000 1.187 44 R HN 0.631 nan 8.270 nan 0.000 0.464 45 N N -0.931 117.651 118.700 -0.196 0.000 2.364 45 N HA 0.089 4.838 4.740 0.014 0.000 0.264 45 N C 0.184 175.614 175.510 -0.133 0.000 1.263 45 N CA -0.555 52.412 53.050 -0.139 0.000 0.959 45 N CB 0.545 38.962 38.487 -0.117 0.000 1.204 45 N HN 0.195 nan 8.380 nan 0.000 0.550 46 T N -0.090 114.405 114.554 -0.100 0.000 2.788 46 T HA -0.150 4.208 4.350 0.014 0.000 0.268 46 T C 1.992 176.651 174.700 -0.068 0.000 1.044 46 T CA 1.499 63.549 62.100 -0.084 0.000 1.139 46 T CB -0.577 68.248 68.868 -0.072 0.000 0.867 46 T HN 0.682 nan 8.240 nan 0.000 0.454 47 A N 1.511 124.293 122.820 -0.063 0.000 1.902 47 A HA -0.186 4.142 4.320 0.014 0.000 0.217 47 A C 2.295 179.857 177.584 -0.037 0.000 1.181 47 A CA 1.561 53.576 52.037 -0.036 0.000 0.623 47 A CB -0.662 18.322 19.000 -0.027 0.000 0.818 47 A HN 0.547 nan 8.150 nan 0.000 0.443 48 Q N -0.788 118.927 119.800 -0.142 0.000 2.124 48 Q HA -0.145 4.203 4.340 0.014 0.000 0.202 48 Q C 2.289 178.244 176.000 -0.074 0.000 0.977 48 Q CA 1.339 56.979 55.803 -0.272 0.000 0.850 48 Q CB -0.175 28.069 28.738 -0.824 0.000 0.901 48 Q HN 0.627 nan 8.270 nan 0.000 0.429 49 R N 0.237 120.687 120.500 -0.083 0.000 2.120 49 R HA -0.134 4.215 4.340 0.014 0.000 0.234 49 R C 2.209 178.521 176.300 0.020 0.000 1.123 49 R CA 0.947 57.032 56.100 -0.025 0.000 0.975 49 R CB -0.030 30.232 30.300 -0.064 0.000 0.866 49 R HN 0.257 nan 8.270 nan 0.000 0.446 50 Q N 0.619 120.432 119.800 0.021 0.000 2.119 50 Q HA -0.125 4.223 4.340 0.014 0.000 0.201 50 Q C 1.866 177.914 176.000 0.079 0.000 0.972 50 Q CA 1.176 57.000 55.803 0.036 0.000 0.847 50 Q CB -0.074 28.679 28.738 0.025 0.000 0.903 50 Q HN 0.349 nan 8.270 nan 0.000 0.433 51 E N 0.545 120.829 120.200 0.139 0.000 2.110 51 E HA -0.087 4.271 4.350 0.014 0.000 0.193 51 E C 2.178 178.883 176.600 0.175 0.000 0.988 51 E CA 0.577 57.085 56.400 0.181 0.000 0.804 51 E CB -0.146 29.744 29.700 0.316 0.000 0.745 51 E HN 0.416 nan 8.360 nan 0.000 0.458 52 I N 0.656 121.362 120.570 0.227 0.000 2.315 52 I HA -0.246 3.932 4.170 0.014 0.000 0.248 52 I C 2.555 178.744 176.117 0.119 0.000 1.117 52 I CA 0.926 62.332 61.300 0.177 0.000 1.404 52 I CB -0.205 37.901 38.000 0.178 0.000 1.071 52 I HN -0.007 nan 8.210 nan 0.000 0.419 53 R N 0.183 120.725 120.500 0.070 0.000 2.091 53 R HA -0.145 4.203 4.340 0.014 0.000 0.238 53 R C 2.337 178.696 176.300 0.098 0.000 1.136 53 R CA 2.047 58.177 56.100 0.049 0.000 0.959 53 R CB -0.674 29.634 30.300 0.013 0.000 0.856 53 R HN 0.329 nan 8.270 nan 0.000 0.437 54 T N 0.683 115.285 114.554 0.080 0.000 2.746 54 T HA -0.144 4.214 4.350 0.014 0.000 0.267 54 T C 1.906 176.650 174.700 0.074 0.000 1.039 54 T CA 1.478 63.618 62.100 0.068 0.000 1.142 54 T CB -0.222 68.676 68.868 0.050 0.000 0.866 54 T HN 0.398 nan 8.240 nan 0.000 0.444 55 A N 0.016 122.883 122.820 0.079 0.000 1.969 55 A HA -0.026 4.303 4.320 0.014 0.000 0.218 55 A C 2.064 179.704 177.584 0.094 0.000 1.169 55 A CA 1.146 53.216 52.037 0.056 0.000 0.635 55 A CB -0.880 18.137 19.000 0.028 0.000 0.810 55 A HN 0.594 nan 8.150 nan 0.000 0.445 56 Y N 0.702 121.004 120.300 0.005 0.000 2.200 56 Y HA -0.168 4.391 4.550 0.014 0.000 0.290 56 Y C 2.306 178.207 175.900 0.002 0.000 1.137 56 Y CA 2.152 60.255 58.100 0.005 0.000 1.163 56 Y CB -0.088 38.379 38.460 0.011 0.000 0.988 56 Y HN 0.230 nan 8.280 nan 0.000 0.518 57 K N -0.384 120.126 120.400 0.184 0.000 2.032 57 K HA -0.184 4.144 4.320 0.014 0.000 0.209 57 K C 2.329 178.934 176.600 0.008 0.000 1.048 57 K CA 1.878 58.215 56.287 0.084 0.000 0.927 57 K CB -0.375 32.173 32.500 0.080 0.000 0.712 57 K HN 0.438 nan 8.250 nan 0.000 0.441 58 S N 0.041 115.747 115.700 0.009 0.000 2.414 58 S HA -0.087 4.392 4.470 0.014 0.000 0.227 58 S C 2.054 176.631 174.600 -0.039 0.000 1.022 58 S CA 1.410 59.602 58.200 -0.012 0.000 0.958 58 S CB -0.251 62.946 63.200 -0.004 0.000 0.797 58 S HN 0.407 nan 8.310 nan 0.000 0.493 59 T N -1.093 113.425 114.554 -0.059 0.000 3.000 59 T HA 0.365 4.723 4.350 0.014 0.000 0.248 59 T C 1.581 176.200 174.700 -0.135 0.000 1.034 59 T CA -0.052 62.001 62.100 -0.079 0.000 1.060 59 T CB -0.178 68.651 68.868 -0.065 0.000 0.983 59 T HN 0.292 nan 8.240 nan 0.000 0.482 60 I N 1.458 121.889 120.570 -0.232 0.000 3.228 60 I HA 0.300 4.478 4.170 0.014 0.000 0.279 60 I C 2.032 178.007 176.117 -0.236 0.000 1.221 60 I CA 0.906 62.002 61.300 -0.339 0.000 1.458 60 I CB -1.520 36.005 38.000 -0.793 0.000 1.105 60 I HN 0.565 nan 8.210 nan 0.000 0.445 61 G N 2.665 111.370 108.800 -0.159 0.000 2.221 61 G HA2 -0.279 3.689 3.960 0.014 0.000 0.265 61 G HA3 -0.279 3.689 3.960 0.014 0.000 0.265 61 G C 0.283 175.144 174.900 -0.066 0.000 1.041 61 G CA 0.219 45.268 45.100 -0.084 0.000 0.807 61 G HN 0.420 nan 8.290 nan 0.000 0.502 62 R N -0.999 119.459 120.500 -0.071 0.000 2.831 62 R HA 0.513 4.861 4.340 0.014 0.000 0.266 62 R C -1.577 174.867 176.300 0.240 0.000 1.051 62 R CA -1.040 55.092 56.100 0.054 0.000 0.943 62 R CB 1.109 31.434 30.300 0.041 0.000 1.228 62 R HN 0.117 nan 8.270 nan 0.000 0.467 63 D N 1.698 122.248 120.400 0.249 0.000 2.373 63 D HA 0.069 4.717 4.640 0.014 0.000 0.227 63 D C 0.500 176.870 176.300 0.116 0.000 1.091 63 D CA -0.313 53.798 54.000 0.185 0.000 0.840 63 D CB 1.696 42.546 40.800 0.083 0.000 1.060 63 D HN 0.281 nan 8.370 nan 0.000 0.502 64 L N 5.031 126.197 121.223 -0.094 0.000 2.046 64 L HA -0.116 4.232 4.340 0.014 0.000 0.208 64 L C 1.714 178.421 176.870 -0.273 0.000 1.077 64 L CA 1.563 56.051 54.840 -0.587 0.000 0.747 64 L CB -0.434 41.131 42.059 -0.824 0.000 0.896 64 L HN 0.444 nan 8.230 nan 0.000 0.432 65 L N -0.427 120.709 121.223 -0.145 0.000 2.093 65 L HA -0.151 4.197 4.340 0.014 0.000 0.208 65 L C 2.556 179.387 176.870 -0.065 0.000 1.085 65 L CA 1.545 56.325 54.840 -0.101 0.000 0.755 65 L CB -0.844 41.177 42.059 -0.063 0.000 0.904 65 L HN 0.317 nan 8.230 nan 0.000 0.435 66 E N -0.220 119.960 120.200 -0.033 0.000 2.077 66 E HA -0.207 4.152 4.350 0.014 0.000 0.193 66 E C 1.779 178.375 176.600 -0.006 0.000 0.989 66 E CA 1.316 57.711 56.400 -0.008 0.000 0.800 66 E CB -0.060 29.650 29.700 0.018 0.000 0.746 66 E HN 0.395 nan 8.360 nan 0.000 0.452 67 D N -0.351 120.047 120.400 -0.003 0.000 2.117 67 D HA -0.118 4.530 4.640 0.014 0.000 0.198 67 D C 2.006 178.292 176.300 -0.022 0.000 0.982 67 D CA 0.750 54.759 54.000 0.016 0.000 0.828 67 D CB -0.217 40.629 40.800 0.076 0.000 0.967 67 D HN 0.227 nan 8.370 nan 0.000 0.464 68 L N 0.517 121.695 121.223 -0.075 0.000 2.046 68 L HA -0.178 4.171 4.340 0.014 0.000 0.208 68 L C 2.433 179.260 176.870 -0.070 0.000 1.077 68 L CA 1.162 55.948 54.840 -0.089 0.000 0.747 68 L CB -0.322 41.653 42.059 -0.141 0.000 0.896 68 L HN -0.011 nan 8.230 nan 0.000 0.432 69 K N -0.378 119.988 120.400 -0.057 0.000 2.057 69 K HA -0.207 4.122 4.320 0.014 0.000 0.207 69 K C 2.419 179.007 176.600 -0.020 0.000 1.049 69 K CA 1.647 57.910 56.287 -0.040 0.000 0.931 69 K CB -0.115 32.368 32.500 -0.028 0.000 0.714 69 K HN 0.109 nan 8.250 nan 0.000 0.440 70 S N 0.060 115.755 115.700 -0.008 0.000 2.383 70 S HA -0.097 4.381 4.470 0.014 0.000 0.227 70 S C 1.565 176.172 174.600 0.012 0.000 1.026 70 S CA 1.195 59.398 58.200 0.005 0.000 0.981 70 S CB -0.180 63.028 63.200 0.014 0.000 0.818 70 S HN 0.316 nan 8.310 nan 0.000 0.472 71 E N 0.612 120.819 120.200 0.012 0.000 2.190 71 E HA 0.262 4.620 4.350 0.014 0.000 0.191 71 E C 0.444 177.070 176.600 0.042 0.000 0.978 71 E CA 0.249 56.667 56.400 0.030 0.000 0.839 71 E CB -0.094 29.629 29.700 0.038 0.000 0.787 71 E HN 0.523 nan 8.360 nan 0.000 0.473 72 L N 0.347 121.582 121.223 0.020 0.000 2.352 72 L HA 0.403 4.751 4.340 0.014 0.000 0.269 72 L C 0.262 177.149 176.870 0.028 0.000 1.034 72 L CA -0.517 54.349 54.840 0.045 0.000 0.806 72 L CB 1.693 43.717 42.059 -0.059 0.000 1.244 72 L HN -0.194 nan 8.230 nan 0.000 0.447 73 S N -0.221 115.517 115.700 0.064 0.000 2.634 73 S HA 0.618 5.096 4.470 0.014 0.000 0.296 73 S C -0.260 174.352 174.600 0.020 0.000 1.104 73 S CA -0.227 57.991 58.200 0.030 0.000 0.920 73 S CB 1.888 65.108 63.200 0.032 0.000 1.111 73 S HN 0.864 nan 8.310 nan 0.000 0.493 74 S N 1.115 116.803 115.700 -0.020 0.000 3.469 74 S HA -0.248 4.230 4.470 0.014 0.000 0.628 74 S C 1.165 175.694 174.600 -0.119 0.000 2.687 74 S CA 1.078 59.242 58.200 -0.061 0.000 3.829 74 S CB -1.450 61.718 63.200 -0.052 0.000 0.258 74 S HN 0.863 nan 8.310 nan 0.000 1.222 75 N N 0.414 118.960 118.700 -0.256 0.000 2.188 75 N HA -0.045 4.704 4.740 0.014 0.000 0.184 75 N C 1.445 176.784 175.510 -0.285 0.000 1.018 75 N CA 1.665 54.399 53.050 -0.527 0.000 0.858 75 N CB -0.682 36.946 38.487 -1.432 0.000 0.989 75 N HN 0.517 nan 8.380 nan 0.000 0.426 76 F N 2.537 122.360 119.950 -0.212 0.000 2.102 76 F HA -0.124 4.413 4.527 0.018 0.000 0.298 76 F C 2.465 178.254 175.800 -0.018 0.000 1.105 76 F CA 1.343 59.339 58.000 -0.007 0.000 1.239 76 F CB -0.485 38.532 39.000 0.029 0.000 0.991 76 F HN 0.077 nan 8.300 nan 0.000 0.474 77 E N -0.420 119.691 120.200 -0.148 0.000 2.085 77 E HA -0.264 4.095 4.350 0.014 0.000 0.194 77 E C 2.131 178.625 176.600 -0.177 0.000 0.994 77 E CA 1.502 57.769 56.400 -0.222 0.000 0.801 77 E CB -0.146 29.493 29.700 -0.102 0.000 0.743 77 E HN 0.462 nan 8.360 nan 0.000 0.453 78 Q N 0.070 119.804 119.800 -0.109 0.000 2.084 78 Q HA -0.121 4.227 4.340 0.014 0.000 0.202 78 Q C 2.433 178.412 176.000 -0.035 0.000 0.978 78 Q CA 1.226 56.999 55.803 -0.050 0.000 0.844 78 Q CB -0.220 28.499 28.738 -0.031 0.000 0.898 78 Q HN 0.290 nan 8.270 nan 0.000 0.426 79 V N 1.305 121.202 119.914 -0.029 0.000 2.307 79 V HA -0.224 3.905 4.120 0.014 0.000 0.245 79 V C 2.365 178.387 176.094 -0.121 0.000 1.045 79 V CA 1.184 63.480 62.300 -0.006 0.000 1.024 79 V CB -0.481 31.417 31.823 0.124 0.000 0.651 79 V HN 0.255 nan 8.190 nan 0.000 0.449 80 I N -0.402 120.023 120.570 -0.242 0.000 2.179 80 I HA -0.182 3.996 4.170 0.014 0.000 0.242 80 I C 2.355 178.350 176.117 -0.203 0.000 1.088 80 I CA 1.639 62.771 61.300 -0.279 0.000 1.357 80 I CB -1.020 36.691 38.000 -0.482 0.000 1.051 80 I HN 0.284 nan 8.210 nan 0.000 0.409 81 L N 0.912 122.032 121.223 -0.172 0.000 2.083 81 L HA -0.080 4.268 4.340 0.014 0.000 0.209 81 L C 2.636 179.439 176.870 -0.111 0.000 1.083 81 L CA 1.890 56.661 54.840 -0.114 0.000 0.752 81 L CB -1.576 40.442 42.059 -0.069 0.000 0.899 81 L HN 0.224 nan 8.230 nan 0.000 0.433 82 G N -1.304 107.416 108.800 -0.133 0.000 2.418 82 G HA2 -0.275 3.693 3.960 0.014 0.000 0.217 82 G HA3 -0.275 3.693 3.960 0.014 0.000 0.217 82 G C 1.660 176.264 174.900 -0.494 0.000 1.158 82 G CA 0.819 45.700 45.100 -0.365 0.000 0.771 82 G HN 0.289 nan 8.290 nan 0.000 0.545 83 M N 0.010 119.426 119.600 -0.308 0.000 2.213 83 M HA 0.023 4.511 4.480 0.014 0.000 0.263 83 M C 2.377 178.563 176.300 -0.191 0.000 1.062 83 M CA 1.033 56.188 55.300 -0.242 0.000 1.105 83 M CB -0.171 32.331 32.600 -0.163 0.000 1.385 83 M HN 0.113 nan 8.290 nan 0.000 0.417 84 M N -0.610 118.892 119.600 -0.163 0.000 2.492 84 M HA 0.032 4.521 4.480 0.014 0.000 0.262 84 M C 0.431 176.676 176.300 -0.092 0.000 1.090 84 M CA 0.862 56.092 55.300 -0.117 0.000 1.110 84 M CB -1.078 31.455 32.600 -0.111 0.000 1.407 84 M HN 0.020 nan 8.290 nan 0.000 0.470 85 T N 2.461 116.951 114.554 -0.106 0.000 2.806 85 T HA 0.315 4.673 4.350 0.014 0.000 0.290 85 T C -2.320 172.367 174.700 -0.021 0.000 0.966 85 T CA -1.190 60.891 62.100 -0.032 0.000 1.060 85 T CB 1.140 70.036 68.868 0.048 0.000 0.927 85 T HN 0.013 nan 8.240 nan 0.000 0.485 86 P HA 0.054 nan 4.420 nan 0.000 0.265 86 P C 1.065 178.403 177.300 0.063 0.000 1.187 86 P CA 0.119 63.231 63.100 0.021 0.000 0.766 86 P CB 0.298 32.013 31.700 0.024 0.000 0.820 87 T N 1.451 116.037 114.554 0.054 0.000 2.624 87 T HA -0.154 4.205 4.350 0.014 0.000 0.268 87 T C 1.687 176.465 174.700 0.130 0.000 1.041 87 T CA 1.714 63.869 62.100 0.092 0.000 1.159 87 T CB -0.538 68.363 68.868 0.055 0.000 0.863 87 T HN 0.128 nan 8.240 nan 0.000 0.434 88 V N 1.109 121.077 119.914 0.091 0.000 2.307 88 V HA -0.076 4.052 4.120 0.014 0.000 0.245 88 V C 2.386 178.542 176.094 0.103 0.000 1.045 88 V CA 1.275 63.629 62.300 0.089 0.000 1.024 88 V CB -0.641 31.219 31.823 0.062 0.000 0.651 88 V HN 0.313 nan 8.190 nan 0.000 0.449 89 L N -0.737 120.543 121.223 0.095 0.000 2.131 89 L HA -0.176 4.172 4.340 0.014 0.000 0.210 89 L C 2.255 179.213 176.870 0.147 0.000 1.092 89 L CA 1.939 56.835 54.840 0.092 0.000 0.759 89 L CB -0.901 41.195 42.059 0.061 0.000 0.903 89 L HN 0.458 nan 8.230 nan 0.000 0.435 90 Y N 0.417 120.741 120.300 0.040 0.000 2.145 90 Y HA -0.254 4.301 4.550 0.008 0.000 0.286 90 Y C 2.259 178.203 175.900 0.072 0.000 1.145 90 Y CA 2.033 60.160 58.100 0.045 0.000 1.148 90 Y CB -0.403 38.073 38.460 0.027 0.000 0.981 90 Y HN 0.303 nan 8.280 nan 0.000 0.507 91 D N -0.694 119.731 120.400 0.043 0.000 2.117 91 D HA -0.169 4.479 4.640 0.014 0.000 0.197 91 D C 2.482 178.802 176.300 0.033 0.000 0.987 91 D CA 1.539 55.526 54.000 -0.020 0.000 0.829 91 D CB -0.488 40.353 40.800 0.069 0.000 0.961 91 D HN 0.282 nan 8.370 nan 0.000 0.460 92 V N 0.914 120.898 119.914 0.116 0.000 2.287 92 V HA -0.288 3.841 4.120 0.014 0.000 0.248 92 V C 2.458 178.694 176.094 0.236 0.000 1.053 92 V CA 1.770 64.216 62.300 0.243 0.000 1.027 92 V CB -0.498 31.448 31.823 0.205 0.000 0.646 92 V HN 0.243 nan 8.190 nan 0.000 0.447 93 Q N -0.885 118.990 119.800 0.125 0.000 2.124 93 Q HA -0.199 4.150 4.340 0.014 0.000 0.202 93 Q C 2.357 178.358 176.000 0.002 0.000 0.977 93 Q CA 1.366 57.227 55.803 0.097 0.000 0.850 93 Q CB -0.156 28.626 28.738 0.073 0.000 0.901 93 Q HN 0.598 nan 8.270 nan 0.000 0.429 94 E N 0.633 120.765 120.200 -0.113 0.000 2.106 94 E HA -0.119 4.239 4.350 0.014 0.000 0.192 94 E C 2.088 178.676 176.600 -0.020 0.000 0.984 94 E CA 0.770 57.088 56.400 -0.136 0.000 0.806 94 E CB -0.065 29.460 29.700 -0.291 0.000 0.750 94 E HN 0.376 nan 8.360 nan 0.000 0.458 95 L N 0.358 121.610 121.223 0.050 0.000 2.056 95 L HA -0.155 4.194 4.340 0.014 0.000 0.207 95 L C 2.718 179.672 176.870 0.139 0.000 1.078 95 L CA 1.049 55.945 54.840 0.093 0.000 0.749 95 L CB -0.322 41.803 42.059 0.110 0.000 0.901 95 L HN 0.035 nan 8.230 nan 0.000 0.433 96 R N 0.668 121.284 120.500 0.192 0.000 2.083 96 R HA -0.215 4.133 4.340 0.014 0.000 0.237 96 R C 2.409 178.672 176.300 -0.062 0.000 1.137 96 R CA 1.715 57.807 56.100 -0.014 0.000 0.951 96 R CB -0.355 29.694 30.300 -0.418 0.000 0.851 96 R HN 0.142 nan 8.270 nan 0.000 0.434 97 R N -0.301 120.176 120.500 -0.039 0.000 2.127 97 R HA -0.088 4.261 4.340 0.014 0.000 0.238 97 R C 1.932 178.224 176.300 -0.013 0.000 1.134 97 R CA 1.575 57.655 56.100 -0.033 0.000 0.975 97 R CB -0.402 29.884 30.300 -0.023 0.000 0.865 97 R HN 0.352 nan 8.270 nan 0.000 0.447 98 A N 0.032 122.854 122.820 0.004 0.000 2.015 98 A HA -0.085 4.243 4.320 0.014 0.000 0.219 98 A C 1.904 179.499 177.584 0.017 0.000 1.163 98 A CA 1.371 53.419 52.037 0.019 0.000 0.646 98 A CB -0.133 18.886 19.000 0.031 0.000 0.806 98 A HN 0.414 nan 8.150 nan 0.000 0.448 99 M N -1.373 118.231 119.600 0.007 0.000 2.331 99 M HA 0.135 4.624 4.480 0.014 0.000 0.266 99 M C 0.636 176.926 176.300 -0.016 0.000 1.055 99 M CA -0.052 55.250 55.300 0.003 0.000 1.048 99 M CB 0.356 32.962 32.600 0.009 0.000 1.460 99 M HN 0.264 nan 8.290 nan 0.000 0.519 100 K N 1.863 122.240 120.400 -0.038 0.000 2.489 100 K HA 0.286 4.614 4.320 0.014 0.000 0.278 100 K C 0.570 177.152 176.600 -0.031 0.000 1.000 100 K CA 0.992 57.246 56.287 -0.055 0.000 1.012 100 K CB 0.252 32.709 32.500 -0.072 0.000 0.903 100 K HN 0.288 nan 8.250 nan 0.000 0.485 101 G N 2.544 111.328 108.800 -0.027 0.000 2.642 101 G HA2 -0.298 3.670 3.960 0.014 0.000 0.231 101 G HA3 -0.298 3.670 3.960 0.014 0.000 0.231 101 G C 0.598 175.494 174.900 -0.007 0.000 1.338 101 G CA 0.064 45.155 45.100 -0.015 0.000 0.883 101 G HN 0.888 nan 8.290 nan 0.000 0.570 102 A N -0.417 122.402 122.820 -0.002 0.000 1.897 102 A HA 0.516 4.844 4.320 0.014 0.000 0.215 102 A C 2.045 179.634 177.584 0.009 0.000 1.181 102 A CA 2.490 54.529 52.037 0.003 0.000 0.620 102 A CB -0.859 18.144 19.000 0.004 0.000 0.821 102 A HN 2.361 nan 8.150 nan 0.000 0.443 103 G N -1.693 107.114 108.800 0.010 0.000 2.588 103 G HA2 0.483 4.451 3.960 0.014 0.000 0.281 103 G HA3 0.483 4.451 3.960 0.014 0.000 0.281 103 G C -0.634 174.281 174.900 0.025 0.000 1.236 103 G CA 0.145 45.256 45.100 0.019 0.000 0.969 103 G HN 0.174 nan 8.290 nan 0.000 0.504 104 T N 0.227 114.804 114.554 0.039 0.000 2.879 104 T HA 0.269 4.627 4.350 0.014 0.000 0.290 104 T C -1.143 173.596 174.700 0.065 0.000 0.993 104 T CA -0.423 61.710 62.100 0.055 0.000 0.975 104 T CB 1.766 70.683 68.868 0.080 0.000 0.981 104 T HN 0.455 nan 8.240 nan 0.000 0.439 105 D N 2.531 122.968 120.400 0.062 0.000 2.483 105 D HA 0.175 4.824 4.640 0.014 0.000 0.220 105 D C 0.891 177.254 176.300 0.105 0.000 1.173 105 D CA -0.310 53.730 54.000 0.067 0.000 0.964 105 D CB 0.708 41.538 40.800 0.050 0.000 1.046 105 D HN 0.463 nan 8.370 nan 0.000 0.517 106 E N 1.035 121.314 120.200 0.133 0.000 2.106 106 E HA -0.041 4.317 4.350 0.014 0.000 0.192 106 E C 2.126 178.846 176.600 0.201 0.000 0.984 106 E CA 1.040 57.580 56.400 0.233 0.000 0.806 106 E CB -0.059 29.743 29.700 0.170 0.000 0.750 106 E HN 0.533 nan 8.360 nan 0.000 0.458 107 G N 0.468 109.337 108.800 0.115 0.000 2.422 107 G HA2 -0.329 3.639 3.960 0.014 0.000 0.218 107 G HA3 -0.329 3.639 3.960 0.014 0.000 0.218 107 G C 1.806 176.783 174.900 0.129 0.000 1.146 107 G CA 0.920 46.085 45.100 0.107 0.000 0.769 107 G HN 0.465 nan 8.290 nan 0.000 0.547 108 C N 0.307 119.673 119.300 0.110 0.000 2.446 108 C HA 0.125 4.593 4.460 0.014 0.000 0.277 108 C C 2.943 177.999 174.990 0.110 0.000 1.275 108 C CA 0.808 59.888 59.018 0.104 0.000 1.727 108 C CB -1.142 26.640 27.740 0.070 0.000 2.010 108 C HN 0.415 nan 8.230 nan 0.000 0.486 109 L N 0.511 121.802 121.223 0.113 0.000 2.012 109 L HA -0.160 4.188 4.340 0.014 0.000 0.210 109 L C 2.550 179.484 176.870 0.107 0.000 1.073 109 L CA 1.838 56.730 54.840 0.087 0.000 0.748 109 L CB -0.651 41.455 42.059 0.077 0.000 0.891 109 L HN 0.367 nan 8.230 nan 0.000 0.431 110 I N -0.346 120.332 120.570 0.179 0.000 2.179 110 I HA -0.299 3.879 4.170 0.014 0.000 0.242 110 I C 2.704 178.902 176.117 0.134 0.000 1.088 110 I CA 1.411 62.815 61.300 0.173 0.000 1.357 110 I CB -0.319 37.807 38.000 0.211 0.000 1.051 110 I HN 0.351 nan 8.210 nan 0.000 0.409 111 E N 1.519 121.833 120.200 0.190 0.000 2.058 111 E HA -0.240 4.119 4.350 0.014 0.000 0.194 111 E C 2.321 179.055 176.600 0.223 0.000 0.997 111 E CA 1.589 58.152 56.400 0.272 0.000 0.801 111 E CB -0.025 29.845 29.700 0.283 0.000 0.746 111 E HN 0.470 nan 8.360 nan 0.000 0.450 112 I N 0.634 121.307 120.570 0.170 0.000 2.233 112 I HA -0.246 3.932 4.170 0.014 0.000 0.243 112 I C 2.423 178.595 176.117 0.092 0.000 1.093 112 I CA 0.776 62.163 61.300 0.147 0.000 1.380 112 I CB -0.131 37.927 38.000 0.097 0.000 1.067 112 I HN 0.189 nan 8.210 nan 0.000 0.413 113 L N 0.386 121.640 121.223 0.052 0.000 2.313 113 L HA -0.050 4.298 4.340 0.014 0.000 0.214 113 L C 2.643 179.512 176.870 -0.002 0.000 1.119 113 L CA 0.741 55.591 54.840 0.016 0.000 0.809 113 L CB -0.495 41.557 42.059 -0.011 0.000 0.933 113 L HN 0.201 nan 8.230 nan 0.000 0.449 114 A N -0.353 122.450 122.820 -0.028 0.000 2.016 114 A HA -0.098 4.230 4.320 0.014 0.000 0.217 114 A C 2.395 179.902 177.584 -0.128 0.000 1.162 114 A CA 1.435 53.408 52.037 -0.106 0.000 0.662 114 A CB -0.220 18.653 19.000 -0.212 0.000 0.812 114 A HN 0.460 nan 8.150 nan 0.000 0.450 115 S N -1.520 114.145 115.700 -0.057 0.000 2.497 115 S HA 0.233 4.711 4.470 0.014 0.000 0.218 115 S C 0.852 175.523 174.600 0.118 0.000 1.023 115 S CA -0.472 57.734 58.200 0.009 0.000 0.913 115 S CB 0.086 63.385 63.200 0.166 0.000 0.800 115 S HN 0.269 nan 8.310 nan 0.000 0.505 116 R N 4.103 124.665 120.500 0.104 0.000 2.582 116 R HA 0.327 4.675 4.340 0.014 0.000 0.271 116 R C 0.486 176.826 176.300 0.067 0.000 1.078 116 R CA -0.472 55.689 56.100 0.101 0.000 1.127 116 R CB -0.089 30.264 30.300 0.088 0.000 1.038 116 R HN 0.785 nan 8.270 nan 0.000 0.500 117 N N 1.475 120.214 118.700 0.066 0.000 2.381 117 N HA 0.135 4.883 4.740 0.014 0.000 0.254 117 N C -1.964 173.569 175.510 0.037 0.000 1.264 117 N CA -1.303 51.776 53.050 0.048 0.000 0.942 117 N CB 0.770 39.287 38.487 0.050 0.000 1.190 117 N HN 0.024 nan 8.380 nan 0.000 0.495 118 P HA -0.210 nan 4.420 nan 0.000 0.215 118 P C 1.187 178.501 177.300 0.023 0.000 1.153 118 P CA 1.704 64.817 63.100 0.022 0.000 0.853 118 P CB 0.051 31.762 31.700 0.018 0.000 0.788 119 E N 0.450 120.665 120.200 0.026 0.000 2.152 119 E HA -0.187 4.171 4.350 0.014 0.000 0.192 119 E C 1.734 178.352 176.600 0.030 0.000 0.983 119 E CA 1.335 57.751 56.400 0.025 0.000 0.818 119 E CB -1.018 28.697 29.700 0.024 0.000 0.758 119 E HN 0.227 nan 8.360 nan 0.000 0.467 120 E N 0.390 120.613 120.200 0.037 0.000 2.077 120 E HA -0.131 4.228 4.350 0.014 0.000 0.193 120 E C 1.990 178.615 176.600 0.043 0.000 0.989 120 E CA 1.174 57.601 56.400 0.045 0.000 0.800 120 E CB -0.083 29.651 29.700 0.056 0.000 0.746 120 E HN 0.337 nan 8.360 nan 0.000 0.452 121 I N 0.935 121.526 120.570 0.035 0.000 2.179 121 I HA -0.254 3.924 4.170 0.014 0.000 0.242 121 I C 2.596 178.726 176.117 0.021 0.000 1.088 121 I CA 1.309 62.624 61.300 0.025 0.000 1.357 121 I CB -0.802 37.206 38.000 0.014 0.000 1.051 121 I HN 0.114 nan 8.210 nan 0.000 0.409 122 R N 0.833 121.345 120.500 0.021 0.000 2.083 122 R HA -0.163 4.185 4.340 0.014 0.000 0.237 122 R C 2.477 178.794 176.300 0.029 0.000 1.137 122 R CA 1.319 57.431 56.100 0.020 0.000 0.951 122 R CB -0.074 30.237 30.300 0.018 0.000 0.851 122 R HN 0.184 nan 8.270 nan 0.000 0.434 123 R N 0.495 121.015 120.500 0.033 0.000 2.081 123 R HA -0.094 4.254 4.340 0.014 0.000 0.235 123 R C 2.326 178.658 176.300 0.054 0.000 1.131 123 R CA 1.431 57.554 56.100 0.039 0.000 0.960 123 R CB -0.592 29.732 30.300 0.039 0.000 0.856 123 R HN 0.386 nan 8.270 nan 0.000 0.436 124 I N 1.070 121.676 120.570 0.060 0.000 2.163 124 I HA -0.321 3.858 4.170 0.014 0.000 0.243 124 I C 1.774 177.952 176.117 0.102 0.000 1.085 124 I CA 1.538 62.889 61.300 0.086 0.000 1.347 124 I CB -0.432 37.609 38.000 0.069 0.000 1.044 124 I HN 0.266 nan 8.210 nan 0.000 0.408 125 N N 0.108 118.840 118.700 0.054 0.000 2.104 125 N HA -0.282 4.467 4.740 0.014 0.000 0.190 125 N C 1.901 177.465 175.510 0.090 0.000 1.024 125 N CA 1.166 54.246 53.050 0.051 0.000 0.853 125 N CB -0.140 38.355 38.487 0.014 0.000 1.008 125 N HN 0.408 nan 8.380 nan 0.000 0.424 126 Q N 0.342 120.180 119.800 0.064 0.000 2.050 126 Q HA -0.133 4.215 4.340 0.014 0.000 0.202 126 Q C 1.438 177.472 176.000 0.056 0.000 0.980 126 Q CA 1.575 57.409 55.803 0.052 0.000 0.840 126 Q CB 0.055 28.813 28.738 0.033 0.000 0.898 126 Q HN 0.289 nan 8.270 nan 0.000 0.424 127 T N -0.080 114.511 114.554 0.062 0.000 2.857 127 T HA -0.127 4.231 4.350 0.014 0.000 0.266 127 T C 1.317 176.030 174.700 0.022 0.000 1.048 127 T CA 1.048 63.162 62.100 0.024 0.000 1.139 127 T CB -0.441 68.442 68.868 0.025 0.000 0.874 127 T HN 0.392 nan 8.240 nan 0.000 0.455 128 Y N 1.796 122.094 120.300 -0.003 0.000 2.128 128 Y HA -0.216 4.340 4.550 0.010 0.000 0.284 128 Y C 2.733 178.655 175.900 0.036 0.000 1.154 128 Y CA 1.812 59.948 58.100 0.060 0.000 1.149 128 Y CB -0.225 38.316 38.460 0.135 0.000 0.976 128 Y HN 0.171 nan 8.280 nan 0.000 0.505 129 Q N -0.374 119.575 119.800 0.249 0.000 2.079 129 Q HA -0.240 4.109 4.340 0.014 0.000 0.200 129 Q C 2.267 178.281 176.000 0.023 0.000 0.974 129 Q CA 1.789 57.688 55.803 0.160 0.000 0.840 129 Q CB -0.111 28.705 28.738 0.129 0.000 0.898 129 Q HN 0.600 nan 8.270 nan 0.000 0.430 130 Q N -0.635 119.152 119.800 -0.022 0.000 2.084 130 Q HA -0.195 4.153 4.340 0.014 0.000 0.202 130 Q C 2.223 178.128 176.000 -0.157 0.000 0.978 130 Q CA 1.245 57.007 55.803 -0.069 0.000 0.844 130 Q CB 0.104 28.807 28.738 -0.059 0.000 0.898 130 Q HN 0.405 nan 8.270 nan 0.000 0.426 131 Q N -0.776 118.834 119.800 -0.317 0.000 2.083 131 Q HA -0.114 4.234 4.340 0.014 0.000 0.198 131 Q C 1.311 176.957 176.000 -0.589 0.000 0.969 131 Q CA 1.416 56.871 55.803 -0.580 0.000 0.838 131 Q CB 0.116 28.206 28.738 -1.080 0.000 0.900 131 Q HN 0.513 nan 8.270 nan 0.000 0.436 132 Y N -1.336 118.860 120.300 -0.174 0.000 2.430 132 Y HA 0.335 4.896 4.550 0.019 0.000 0.248 132 Y C 1.375 177.228 175.900 -0.078 0.000 1.108 132 Y CA 0.098 58.093 58.100 -0.175 0.000 1.264 132 Y CB 0.344 38.592 38.460 -0.354 0.000 1.172 132 Y HN 0.197 nan 8.280 nan 0.000 0.520 133 G N 1.720 110.559 108.800 0.065 0.000 2.221 133 G HA2 -0.275 3.693 3.960 0.014 0.000 0.265 133 G HA3 -0.275 3.693 3.960 0.014 0.000 0.265 133 G C 0.015 174.973 174.900 0.097 0.000 1.041 133 G CA 0.386 45.526 45.100 0.066 0.000 0.807 133 G HN 0.387 nan 8.290 nan 0.000 0.502 134 R N -1.245 119.349 120.500 0.157 0.000 2.698 134 R HA 0.709 5.057 4.340 0.014 0.000 0.275 134 R C 0.077 176.531 176.300 0.256 0.000 1.001 134 R CA -0.180 56.025 56.100 0.175 0.000 0.896 134 R CB 0.860 31.268 30.300 0.181 0.000 1.218 134 R HN 0.729 nan 8.270 nan 0.000 0.462 135 S N 1.258 117.056 115.700 0.163 0.000 2.592 135 S HA 0.071 4.549 4.470 0.014 0.000 0.271 135 S C 1.195 175.824 174.600 0.048 0.000 1.326 135 S CA -0.807 57.472 58.200 0.131 0.000 1.024 135 S CB 1.070 64.297 63.200 0.045 0.000 0.921 135 S HN 0.652 nan 8.310 nan 0.000 0.527 136 L N 1.609 122.729 121.223 -0.172 0.000 2.013 136 L HA -0.110 4.238 4.340 0.014 0.000 0.212 136 L C 2.550 179.247 176.870 -0.287 0.000 1.073 136 L CA 2.508 56.989 54.840 -0.599 0.000 0.753 136 L CB -1.204 40.481 42.059 -0.624 0.000 0.890 136 L HN 1.047 nan 8.230 nan 0.000 0.432 137 E N -0.558 119.547 120.200 -0.159 0.000 2.058 137 E HA -0.294 4.064 4.350 0.014 0.000 0.194 137 E C 2.003 178.547 176.600 -0.092 0.000 0.997 137 E CA 1.760 58.091 56.400 -0.115 0.000 0.801 137 E CB -0.218 29.438 29.700 -0.074 0.000 0.746 137 E HN 0.703 nan 8.360 nan 0.000 0.450 138 E N 0.147 120.313 120.200 -0.056 0.000 2.077 138 E HA -0.191 4.167 4.350 0.014 0.000 0.193 138 E C 1.898 178.477 176.600 -0.036 0.000 0.989 138 E CA 1.373 57.755 56.400 -0.031 0.000 0.800 138 E CB 0.014 29.717 29.700 0.005 0.000 0.746 138 E HN 0.307 nan 8.360 nan 0.000 0.452 139 D N 0.337 120.716 120.400 -0.034 0.000 2.144 139 D HA -0.103 4.545 4.640 0.014 0.000 0.200 139 D C 1.915 178.174 176.300 -0.069 0.000 0.978 139 D CA 0.710 54.696 54.000 -0.023 0.000 0.833 139 D CB -0.083 40.738 40.800 0.035 0.000 0.961 139 D HN 0.172 nan 8.370 nan 0.000 0.470 140 I N 0.319 120.817 120.570 -0.120 0.000 2.226 140 I HA -0.301 3.878 4.170 0.014 0.000 0.245 140 I C 2.345 178.387 176.117 -0.125 0.000 1.100 140 I CA 0.722 61.937 61.300 -0.142 0.000 1.374 140 I CB -0.140 37.751 38.000 -0.183 0.000 1.057 140 I HN 0.075 nan 8.210 nan 0.000 0.413 141 C N 0.360 119.597 119.300 -0.106 0.000 2.435 141 C HA -0.109 4.360 4.460 0.014 0.000 0.279 141 C C 3.145 178.086 174.990 -0.082 0.000 1.321 141 C CA 1.324 60.283 59.018 -0.098 0.000 1.752 141 C CB -1.183 26.508 27.740 -0.082 0.000 1.959 141 C HN 0.649 nan 8.230 nan 0.000 0.500 142 S N -0.069 115.595 115.700 -0.061 0.000 2.527 142 S HA -0.047 4.431 4.470 0.014 0.000 0.222 142 S C 0.791 175.369 174.600 -0.037 0.000 0.985 142 S CA 1.333 59.505 58.200 -0.046 0.000 0.921 142 S CB -0.346 62.837 63.200 -0.028 0.000 0.772 142 S HN 0.593 nan 8.310 nan 0.000 0.529 143 D N 1.038 121.415 120.400 -0.038 0.000 2.417 143 D HA 0.190 4.838 4.640 0.014 0.000 0.207 143 D C 0.548 176.854 176.300 0.010 0.000 1.075 143 D CA 0.746 54.740 54.000 -0.011 0.000 0.851 143 D CB 1.093 41.888 40.800 -0.008 0.000 0.976 143 D HN 0.629 nan 8.370 nan 0.000 0.505 144 T N -2.353 112.186 114.554 -0.026 0.000 2.883 144 T HA 0.726 5.084 4.350 0.014 0.000 0.296 144 T C -0.410 174.262 174.700 -0.047 0.000 1.117 144 T CA -0.788 61.321 62.100 0.015 0.000 1.006 144 T CB 2.085 70.886 68.868 -0.112 0.000 1.191 144 T HN -0.080 nan 8.240 nan 0.000 0.508 145 S N 0.163 115.868 115.700 0.009 0.000 2.627 145 S HA 0.852 5.330 4.470 0.014 0.000 0.283 145 S C -0.355 174.232 174.600 -0.021 0.000 1.127 145 S CA -0.850 57.243 58.200 -0.178 0.000 0.863 145 S CB 0.709 63.728 63.200 -0.301 0.000 1.121 145 S HN 0.961 nan 8.310 nan 0.000 0.479 146 F N -0.303 119.652 119.950 0.009 0.000 2.216 146 F HA -0.291 4.244 4.527 0.014 0.000 0.313 146 F C 2.037 177.809 175.800 -0.047 0.000 1.030 146 F CA 1.241 59.226 58.000 -0.026 0.000 0.956 146 F CB -1.249 37.732 39.000 -0.032 0.000 4.025 146 F HN 0.533 nan 8.300 nan 0.000 0.164 147 M N -0.963 118.690 119.600 0.088 0.000 2.254 147 M HA -0.098 4.390 4.480 0.014 0.000 0.265 147 M C 1.998 178.372 176.300 0.124 0.000 1.066 147 M CA 1.449 56.651 55.300 -0.163 0.000 1.123 147 M CB -1.410 30.646 32.600 -0.907 0.000 1.388 147 M HN 0.490 nan 8.290 nan 0.000 0.425 148 F N 1.791 121.799 119.950 0.096 0.000 2.134 148 F HA -0.226 4.309 4.527 0.014 0.000 0.299 148 F C 2.569 178.440 175.800 0.119 0.000 1.097 148 F CA 1.876 59.998 58.000 0.202 0.000 1.264 148 F CB -0.807 38.292 39.000 0.165 0.000 1.001 148 F HN 0.293 nan 8.300 nan 0.000 0.479 149 Q N 0.254 120.038 119.800 -0.026 0.000 2.061 149 Q HA -0.244 4.104 4.340 0.014 0.000 0.204 149 Q C 2.450 178.389 176.000 -0.102 0.000 0.984 149 Q CA 2.009 57.712 55.803 -0.168 0.000 0.846 149 Q CB -0.240 28.429 28.738 -0.114 0.000 0.902 149 Q HN 0.402 nan 8.270 nan 0.000 0.421 150 R N -0.275 120.220 120.500 -0.008 0.000 2.081 150 R HA -0.128 4.221 4.340 0.014 0.000 0.235 150 R C 2.448 178.777 176.300 0.048 0.000 1.131 150 R CA 1.424 57.535 56.100 0.018 0.000 0.960 150 R CB -0.577 29.750 30.300 0.044 0.000 0.856 150 R HN 0.276 nan 8.270 nan 0.000 0.436 151 V N 1.428 121.420 119.914 0.129 0.000 2.343 151 V HA -0.193 3.935 4.120 0.014 0.000 0.247 151 V C 2.027 178.131 176.094 0.017 0.000 1.051 151 V CA 1.628 64.012 62.300 0.141 0.000 1.036 151 V CB -0.207 31.778 31.823 0.270 0.000 0.654 151 V HN 0.278 nan 8.190 nan 0.000 0.451 152 L N -0.544 120.617 121.223 -0.103 0.000 2.056 152 L HA -0.118 4.231 4.340 0.014 0.000 0.207 152 L C 2.557 179.357 176.870 -0.116 0.000 1.078 152 L CA 1.486 56.225 54.840 -0.167 0.000 0.749 152 L CB -0.739 41.102 42.059 -0.363 0.000 0.901 152 L HN 0.247 nan 8.230 nan 0.000 0.433 153 V N -0.404 119.446 119.914 -0.107 0.000 2.343 153 V HA -0.268 3.860 4.120 0.014 0.000 0.247 153 V C 2.583 178.651 176.094 -0.043 0.000 1.051 153 V CA 2.062 64.315 62.300 -0.077 0.000 1.036 153 V CB -0.423 31.359 31.823 -0.067 0.000 0.654 153 V HN 0.430 nan 8.190 nan 0.000 0.451 154 S N 0.281 115.970 115.700 -0.018 0.000 2.370 154 S HA -0.148 4.331 4.470 0.014 0.000 0.226 154 S C 1.915 176.511 174.600 -0.007 0.000 1.033 154 S CA 1.474 59.673 58.200 -0.001 0.000 1.011 154 S CB -0.425 62.791 63.200 0.026 0.000 0.852 154 S HN 0.487 nan 8.310 nan 0.000 0.457 155 L N 1.544 122.759 121.223 -0.014 0.000 2.131 155 L HA -0.117 4.232 4.340 0.014 0.000 0.210 155 L C 3.010 179.866 176.870 -0.023 0.000 1.092 155 L CA 1.556 56.387 54.840 -0.015 0.000 0.759 155 L CB -1.193 40.855 42.059 -0.019 0.000 0.903 155 L HN 0.525 nan 8.230 nan 0.000 0.435 156 T N -3.203 111.327 114.554 -0.040 0.000 2.904 156 T HA -0.026 4.332 4.350 0.014 0.000 0.267 156 T C 1.798 176.481 174.700 -0.029 0.000 1.059 156 T CA 0.804 62.877 62.100 -0.045 0.000 1.137 156 T CB -0.124 68.700 68.868 -0.073 0.000 0.879 156 T HN 0.279 nan 8.240 nan 0.000 0.467 157 A N 1.082 123.888 122.820 -0.024 0.000 2.123 157 A HA 0.560 4.889 4.320 0.014 0.000 0.214 157 A C 1.880 179.460 177.584 -0.007 0.000 1.152 157 A CA 0.951 52.978 52.037 -0.015 0.000 0.728 157 A CB -1.286 17.706 19.000 -0.013 0.000 0.814 157 A HN 1.259 nan 8.150 nan 0.000 0.464 158 G N -1.209 107.588 108.800 -0.006 0.000 2.550 158 G HA2 0.143 4.111 3.960 0.014 0.000 0.277 158 G HA3 0.143 4.111 3.960 0.014 0.000 0.277 158 G C 1.438 176.338 174.900 -0.000 0.000 1.190 158 G CA 1.233 46.332 45.100 -0.001 0.000 0.971 158 G HN 2.078 nan 8.290 nan 0.000 0.559 159 G N -1.071 107.729 108.800 -0.000 0.000 2.205 159 G HA2 -0.211 3.757 3.960 0.014 0.000 0.261 159 G HA3 -0.211 3.757 3.960 0.014 0.000 0.261 159 G C 0.678 175.576 174.900 -0.004 0.000 0.980 159 G CA 1.479 46.578 45.100 -0.002 0.000 0.632 159 G HN 1.610 nan 8.290 nan 0.000 0.533 160 R N 1.297 121.796 120.500 -0.002 0.000 2.619 160 R HA 0.154 4.502 4.340 0.014 0.000 0.268 160 R C -0.388 175.905 176.300 -0.011 0.000 0.990 160 R CA 0.365 56.461 56.100 -0.006 0.000 1.092 160 R CB 0.064 30.364 30.300 -0.001 0.000 0.935 160 R HN 0.250 nan 8.270 nan 0.000 0.415 161 D N 3.277 123.663 120.400 -0.024 0.000 2.488 161 D HA -0.004 4.644 4.640 0.014 0.000 0.238 161 D C -0.040 176.254 176.300 -0.010 0.000 1.138 161 D CA 0.604 54.590 54.000 -0.023 0.000 0.873 161 D CB 0.655 41.427 40.800 -0.048 0.000 1.183 161 D HN 0.436 nan 8.370 nan 0.000 0.458 162 E N -0.208 119.992 120.200 0.000 0.000 2.285 162 E HA 0.666 5.024 4.350 0.014 0.000 0.254 162 E C 0.735 177.346 176.600 0.018 0.000 1.011 162 E CA -0.445 55.960 56.400 0.009 0.000 0.873 162 E CB 1.155 30.861 29.700 0.010 0.000 1.229 162 E HN 0.519 nan 8.360 nan 0.000 0.422 163 G N 0.910 109.723 108.800 0.023 0.000 2.642 163 G HA2 -0.246 3.722 3.960 0.014 0.000 0.231 163 G HA3 -0.246 3.722 3.960 0.014 0.000 0.231 163 G C -0.005 174.921 174.900 0.043 0.000 1.338 163 G CA 0.137 45.257 45.100 0.033 0.000 0.883 163 G HN 0.702 nan 8.290 nan 0.000 0.570 164 N N -1.593 117.144 118.700 0.062 0.000 2.082 164 N HA 0.060 4.809 4.740 0.014 0.000 0.228 164 N C 0.444 175.991 175.510 0.062 0.000 1.341 164 N CA 0.291 53.372 53.050 0.051 0.000 0.873 164 N CB 0.139 38.649 38.487 0.039 0.000 1.137 164 N HN 0.889 nan 8.380 nan 0.000 0.505 165 Y N 1.761 122.049 120.300 -0.020 0.000 2.987 165 Y HA 0.064 4.622 4.550 0.013 0.000 0.339 165 Y C -0.304 175.580 175.900 -0.027 0.000 1.272 165 Y CA -0.128 57.956 58.100 -0.027 0.000 1.562 165 Y CB 0.499 38.946 38.460 -0.022 0.000 1.253 165 Y HN 0.098 nan 8.280 nan 0.000 0.604 166 L N 7.640 128.390 121.223 -0.789 0.000 2.353 166 L HA 0.301 4.650 4.340 0.014 0.000 0.270 166 L C -1.373 175.031 176.870 -0.776 0.000 1.003 166 L CA -0.493 53.962 54.840 -0.641 0.000 0.862 166 L CB 0.986 42.745 42.059 -0.500 0.000 1.221 166 L HN 0.690 nan 8.230 nan 0.000 0.430 167 D N 2.761 122.802 120.400 -0.600 0.000 2.380 167 D HA 0.118 4.766 4.640 0.014 0.000 0.230 167 D C 0.536 176.722 176.300 -0.188 0.000 1.154 167 D CA -0.071 53.729 54.000 -0.333 0.000 0.859 167 D CB 1.055 41.762 40.800 -0.155 0.000 1.045 167 D HN 0.521 nan 8.370 nan 0.000 0.495 168 D N 3.031 123.329 120.400 -0.171 0.000 2.149 168 D HA -0.159 4.490 4.640 0.014 0.000 0.198 168 D C 1.685 177.936 176.300 -0.081 0.000 0.990 168 D CA 1.174 55.095 54.000 -0.132 0.000 0.839 168 D CB 0.039 40.781 40.800 -0.096 0.000 0.948 168 D HN 0.553 nan 8.370 nan 0.000 0.460 169 A N 0.547 123.339 122.820 -0.047 0.000 1.897 169 A HA -0.085 4.243 4.320 0.014 0.000 0.215 169 A C 2.135 179.720 177.584 0.001 0.000 1.181 169 A CA 0.694 52.721 52.037 -0.017 0.000 0.620 169 A CB -0.574 18.425 19.000 -0.002 0.000 0.821 169 A HN 0.207 nan 8.150 nan 0.000 0.443 170 L N -0.125 121.110 121.223 0.020 0.000 2.141 170 L HA -0.065 4.284 4.340 0.014 0.000 0.209 170 L C 2.353 179.280 176.870 0.095 0.000 1.094 170 L CA 1.436 56.325 54.840 0.083 0.000 0.763 170 L CB -0.400 41.739 42.059 0.133 0.000 0.908 170 L HN 0.153 nan 8.230 nan 0.000 0.437 171 V N -0.172 119.711 119.914 -0.050 0.000 2.282 171 V HA -0.369 3.759 4.120 0.014 0.000 0.249 171 V C 2.583 178.626 176.094 -0.086 0.000 1.057 171 V CA 2.168 64.323 62.300 -0.242 0.000 1.032 171 V CB -0.665 30.968 31.823 -0.317 0.000 0.645 171 V HN 0.470 nan 8.190 nan 0.000 0.447 172 K N -0.541 119.831 120.400 -0.047 0.000 2.057 172 K HA -0.257 4.071 4.320 0.014 0.000 0.207 172 K C 2.287 178.896 176.600 0.015 0.000 1.049 172 K CA 1.732 58.010 56.287 -0.016 0.000 0.931 172 K CB -0.206 32.285 32.500 -0.015 0.000 0.714 172 K HN 0.340 nan 8.250 nan 0.000 0.440 173 Q N 1.419 121.235 119.800 0.025 0.000 2.119 173 Q HA -0.144 4.204 4.340 0.014 0.000 0.201 173 Q C 1.346 177.378 176.000 0.054 0.000 0.972 173 Q CA 1.682 57.509 55.803 0.040 0.000 0.847 173 Q CB -0.076 28.686 28.738 0.040 0.000 0.903 173 Q HN 0.174 nan 8.270 nan 0.000 0.433 174 D N -0.318 120.121 120.400 0.066 0.000 2.117 174 D HA -0.127 4.521 4.640 0.014 0.000 0.197 174 D C 1.604 177.945 176.300 0.068 0.000 0.987 174 D CA 1.539 55.582 54.000 0.072 0.000 0.829 174 D CB -0.379 40.503 40.800 0.136 0.000 0.961 174 D HN 0.381 nan 8.370 nan 0.000 0.460 175 A N 0.608 123.476 122.820 0.080 0.000 1.883 175 A HA -0.254 4.074 4.320 0.014 0.000 0.217 175 A C 2.166 179.859 177.584 0.181 0.000 1.186 175 A CA 2.048 54.179 52.037 0.157 0.000 0.624 175 A CB -0.746 18.319 19.000 0.108 0.000 0.822 175 A HN 0.166 nan 8.150 nan 0.000 0.444 176 Q N 0.176 120.047 119.800 0.118 0.000 2.096 176 Q HA -0.194 4.155 4.340 0.014 0.000 0.204 176 Q C 1.343 177.435 176.000 0.152 0.000 0.982 176 Q CA 2.258 58.146 55.803 0.142 0.000 0.850 176 Q CB -0.403 28.389 28.738 0.090 0.000 0.901 176 Q HN 0.623 nan 8.270 nan 0.000 0.422 177 D N -0.471 119.987 120.400 0.097 0.000 2.144 177 D HA -0.113 4.535 4.640 0.014 0.000 0.200 177 D C 1.851 178.177 176.300 0.044 0.000 0.978 177 D CA 0.959 54.998 54.000 0.064 0.000 0.833 177 D CB -0.135 40.684 40.800 0.032 0.000 0.961 177 D HN 0.307 nan 8.370 nan 0.000 0.470 178 L N -0.290 120.939 121.223 0.011 0.000 2.083 178 L HA -0.197 4.151 4.340 0.014 0.000 0.209 178 L C 2.410 179.409 176.870 0.215 0.000 1.083 178 L CA 0.847 55.592 54.840 -0.159 0.000 0.752 178 L CB -0.406 41.458 42.059 -0.325 0.000 0.899 178 L HN 0.050 nan 8.230 nan 0.000 0.433 179 Y N 1.278 121.734 120.300 0.260 0.000 2.145 179 Y HA -0.244 4.314 4.550 0.014 0.000 0.286 179 Y C 2.490 178.477 175.900 0.146 0.000 1.145 179 Y CA 1.510 59.755 58.100 0.243 0.000 1.148 179 Y CB -0.280 38.204 38.460 0.040 0.000 0.981 179 Y HN 0.217 nan 8.280 nan 0.000 0.507 180 E N -0.763 119.505 120.200 0.114 0.000 2.268 180 E HA -0.100 4.258 4.350 0.014 0.000 0.195 180 E C 2.036 178.675 176.600 0.065 0.000 0.995 180 E CA 0.689 57.092 56.400 0.006 0.000 0.836 180 E CB -0.159 29.559 29.700 0.030 0.000 0.763 180 E HN 0.473 nan 8.360 nan 0.000 0.491 181 A N 0.441 123.344 122.820 0.139 0.000 2.169 181 A HA 0.177 4.505 4.320 0.014 0.000 0.212 181 A C 1.588 179.367 177.584 0.324 0.000 1.153 181 A CA 1.041 53.206 52.037 0.215 0.000 0.756 181 A CB 0.211 19.350 19.000 0.231 0.000 0.813 181 A HN 0.310 nan 8.150 nan 0.000 0.471 182 G N -1.341 107.654 108.800 0.324 0.000 2.474 182 G HA2 0.174 4.142 3.960 0.014 0.000 0.182 182 G HA3 0.174 4.142 3.960 0.014 0.000 0.182 182 G C 0.919 175.893 174.900 0.125 0.000 1.702 182 G CA 0.443 45.715 45.100 0.288 0.000 0.708 182 G HN 0.124 nan 8.290 nan 0.000 0.753 183 E N 0.988 121.289 120.200 0.169 0.000 2.097 183 E HA -0.131 4.227 4.350 0.014 0.000 0.196 183 E C 2.130 178.631 176.600 -0.164 0.000 1.000 183 E CA 0.962 57.392 56.400 0.050 0.000 0.804 183 E CB -0.104 29.733 29.700 0.228 0.000 0.740 183 E HN 0.348 nan 8.360 nan 0.000 0.454 184 K N 0.595 120.802 120.400 -0.322 0.000 2.486 184 K HA -0.032 4.296 4.320 0.014 0.000 0.194 184 K C 0.880 177.361 176.600 -0.199 0.000 1.033 184 K CA 0.161 56.222 56.287 -0.378 0.000 1.004 184 K CB 0.180 32.377 32.500 -0.504 0.000 0.798 184 K HN 0.098 nan 8.250 nan 0.000 0.495 185 R N -1.339 119.085 120.500 -0.126 0.000 2.888 185 R HA 0.265 4.613 4.340 0.014 0.000 0.266 185 R C -1.411 174.841 176.300 -0.079 0.000 1.020 185 R CA -0.965 55.111 56.100 -0.039 0.000 0.963 185 R CB 0.373 30.703 30.300 0.050 0.000 1.197 185 R HN -0.147 nan 8.270 nan 0.000 0.481 186 W N 1.702 122.999 121.300 -0.006 0.000 2.308 186 W HA 0.381 5.050 4.660 0.014 0.000 0.324 186 W C 1.110 177.632 176.519 0.005 0.000 1.387 186 W CA 2.137 59.481 57.345 -0.002 0.000 1.250 186 W CB 0.454 29.911 29.460 -0.005 0.000 1.257 186 W HN 1.101 nan 8.180 nan 0.000 0.554 187 G N 2.119 111.037 108.800 0.196 0.000 2.741 187 G HA2 -0.067 3.901 3.960 0.014 0.000 0.222 187 G HA3 -0.067 3.901 3.960 0.014 0.000 0.222 187 G C -0.740 174.208 174.900 0.081 0.000 1.364 187 G CA -0.503 44.672 45.100 0.125 0.000 0.866 187 G HN 0.561 nan 8.290 nan 0.000 0.555 188 T N 0.407 115.001 114.554 0.067 0.000 2.928 188 T HA 0.477 4.835 4.350 0.014 0.000 0.296 188 T C -0.887 173.878 174.700 0.108 0.000 1.000 188 T CA -0.169 61.979 62.100 0.080 0.000 0.989 188 T CB 1.826 70.687 68.868 -0.013 0.000 1.005 188 T HN 0.770 nan 8.240 nan 0.000 0.442 189 D N 2.422 122.930 120.400 0.181 0.000 2.470 189 D HA 0.096 4.744 4.640 0.014 0.000 0.226 189 D C 1.038 177.503 176.300 0.275 0.000 1.196 189 D CA -0.118 53.991 54.000 0.182 0.000 0.979 189 D CB 0.522 41.424 40.800 0.170 0.000 1.059 189 D HN 0.534 nan 8.370 nan 0.000 0.515 190 E N 1.567 121.872 120.200 0.175 0.000 2.274 190 E HA -0.073 4.285 4.350 0.014 0.000 0.194 190 E C 1.880 178.651 176.600 0.286 0.000 0.996 190 E CA 0.381 56.924 56.400 0.238 0.000 0.840 190 E CB 0.499 30.191 29.700 -0.013 0.000 0.772 190 E HN 0.352 nan 8.360 nan 0.000 0.491 191 V N 1.552 121.568 119.914 0.170 0.000 2.490 191 V HA -0.245 3.883 4.120 0.014 0.000 0.250 191 V C 2.270 178.479 176.094 0.191 0.000 1.061 191 V CA 1.693 64.086 62.300 0.155 0.000 1.064 191 V CB -0.323 31.555 31.823 0.091 0.000 0.670 191 V HN 0.118 nan 8.190 nan 0.000 0.461 192 K N 0.228 120.755 120.400 0.211 0.000 2.103 192 K HA -0.092 4.236 4.320 0.014 0.000 0.204 192 K C 1.771 178.454 176.600 0.139 0.000 1.052 192 K CA 1.566 57.940 56.287 0.145 0.000 0.945 192 K CB -0.490 32.074 32.500 0.106 0.000 0.722 192 K HN 0.329 nan 8.250 nan 0.000 0.443 193 F N 0.544 120.573 119.950 0.133 0.000 2.102 193 F HA -0.129 4.406 4.527 0.013 0.000 0.298 193 F C 2.000 177.880 175.800 0.133 0.000 1.105 193 F CA 1.393 59.467 58.000 0.122 0.000 1.239 193 F CB -0.630 38.455 39.000 0.141 0.000 0.991 193 F HN 0.084 nan 8.300 nan 0.000 0.474 194 L N -0.830 120.630 121.223 0.395 0.000 2.046 194 L HA -0.187 4.161 4.340 0.014 0.000 0.208 194 L C 2.513 179.485 176.870 0.170 0.000 1.077 194 L CA 2.081 57.100 54.840 0.297 0.000 0.747 194 L CB -1.089 41.162 42.059 0.319 0.000 0.896 194 L HN 0.126 nan 8.230 nan 0.000 0.432 195 S N -0.481 115.303 115.700 0.139 0.000 2.348 195 S HA -0.168 4.310 4.470 0.014 0.000 0.221 195 S C 2.006 176.637 174.600 0.053 0.000 1.033 195 S CA 1.846 60.094 58.200 0.080 0.000 1.010 195 S CB -0.485 62.753 63.200 0.064 0.000 0.891 195 S HN 0.509 nan 8.310 nan 0.000 0.442 196 I N 1.030 121.626 120.570 0.044 0.000 2.202 196 I HA -0.118 4.060 4.170 0.014 0.000 0.242 196 I C 2.127 178.273 176.117 0.049 0.000 1.091 196 I CA 1.054 62.369 61.300 0.025 0.000 1.368 196 I CB -0.283 37.716 38.000 -0.002 0.000 1.058 196 I HN 0.290 nan 8.210 nan 0.000 0.410 197 L N -0.494 120.776 121.223 0.078 0.000 2.291 197 L HA -0.153 4.195 4.340 0.014 0.000 0.214 197 L C 2.073 178.987 176.870 0.073 0.000 1.120 197 L CA 0.640 55.540 54.840 0.100 0.000 0.799 197 L CB -0.323 41.802 42.059 0.110 0.000 0.925 197 L HN 0.392 nan 8.230 nan 0.000 0.446 198 C N -1.934 117.405 119.300 0.065 0.000 2.926 198 C HA 0.131 4.599 4.460 0.014 0.000 0.272 198 C C 2.498 177.503 174.990 0.024 0.000 1.249 198 C CA 0.065 59.111 59.018 0.046 0.000 1.691 198 C CB -0.107 27.668 27.740 0.058 0.000 1.983 198 C HN 0.405 nan 8.230 nan 0.000 0.615 199 S N -0.329 115.379 115.700 0.013 0.000 2.514 199 S HA 0.149 4.628 4.470 0.014 0.000 0.223 199 S C 0.717 175.289 174.600 -0.047 0.000 1.046 199 S CA -0.019 58.174 58.200 -0.013 0.000 0.914 199 S CB 0.217 63.407 63.200 -0.016 0.000 0.807 199 S HN 0.472 nan 8.310 nan 0.000 0.497 200 R N 3.587 124.051 120.500 -0.061 0.000 2.531 200 R HA 0.306 4.654 4.340 0.014 0.000 0.273 200 R C -0.052 176.211 176.300 -0.062 0.000 1.070 200 R CA -0.308 55.714 56.100 -0.130 0.000 1.112 200 R CB -0.056 30.160 30.300 -0.140 0.000 1.049 200 R HN 0.443 nan 8.270 nan 0.000 0.508 201 N N 0.019 118.681 118.700 -0.063 0.000 2.424 201 N HA 0.039 4.787 4.740 0.014 0.000 0.257 201 N C 0.878 176.391 175.510 0.005 0.000 1.250 201 N CA -0.441 52.602 53.050 -0.012 0.000 0.946 201 N CB 0.827 39.314 38.487 -0.000 0.000 1.175 201 N HN 0.494 nan 8.380 nan 0.000 0.477 202 R N 0.545 121.049 120.500 0.006 0.000 2.094 202 R HA -0.285 4.063 4.340 0.014 0.000 0.239 202 R C 1.406 177.696 176.300 -0.017 0.000 1.137 202 R CA 2.098 58.195 56.100 -0.005 0.000 0.943 202 R CB -0.556 29.753 30.300 0.014 0.000 0.850 202 R HN 0.808 nan 8.270 nan 0.000 0.433 203 N N -0.350 118.361 118.700 0.019 0.000 2.104 203 N HA -0.238 4.511 4.740 0.014 0.000 0.190 203 N C 1.801 177.348 175.510 0.062 0.000 1.024 203 N CA 1.997 55.075 53.050 0.047 0.000 0.853 203 N CB -0.250 38.256 38.487 0.033 0.000 1.008 203 N HN 0.416 nan 8.380 nan 0.000 0.424 204 H N -0.286 118.728 119.070 -0.093 0.000 2.319 204 H HA 0.013 4.577 4.556 0.014 0.000 0.299 204 H C 1.955 177.172 175.328 -0.184 0.000 1.092 204 H CA 1.840 57.808 56.048 -0.132 0.000 1.302 204 H CB -0.218 29.465 29.762 -0.131 0.000 1.373 204 H HN 0.200 nan 8.280 nan 0.000 0.497 205 L N -0.095 121.048 121.223 -0.133 0.000 2.083 205 L HA -0.184 4.165 4.340 0.014 0.000 0.209 205 L C 2.460 178.704 176.870 -1.044 0.000 1.083 205 L CA 0.963 55.462 54.840 -0.568 0.000 0.752 205 L CB -0.371 41.390 42.059 -0.497 0.000 0.899 205 L HN 0.369 nan 8.230 nan 0.000 0.433 206 L N -1.157 119.721 121.223 -0.575 0.000 2.079 206 L HA -0.261 4.087 4.340 0.014 0.000 0.210 206 L C 2.505 179.148 176.870 -0.378 0.000 1.081 206 L CA 1.309 55.885 54.840 -0.440 0.000 0.752 206 L CB -0.750 41.200 42.059 -0.182 0.000 0.896 206 L HN 0.304 nan 8.230 nan 0.000 0.433 207 H N -1.412 117.463 119.070 -0.325 0.000 2.428 207 H HA -0.096 4.468 4.556 0.013 0.000 0.296 207 H C 2.242 177.417 175.328 -0.255 0.000 1.062 207 H CA 1.211 57.106 56.048 -0.255 0.000 1.350 207 H CB -0.093 29.503 29.762 -0.276 0.000 1.403 207 H HN 0.002 nan 8.280 nan 0.000 0.533 208 V N 0.370 120.128 119.914 -0.261 0.000 2.358 208 V HA -0.231 3.897 4.120 0.014 0.000 0.246 208 V C 1.770 177.902 176.094 0.063 0.000 1.047 208 V CA 1.439 63.649 62.300 -0.149 0.000 1.035 208 V CB -0.521 31.202 31.823 -0.167 0.000 0.658 208 V HN 0.312 nan 8.190 nan 0.000 0.452 209 F N 0.693 120.625 119.950 -0.030 0.000 2.134 209 F HA -0.118 4.417 4.527 0.013 0.000 0.299 209 F C 2.317 178.121 175.800 0.007 0.000 1.097 209 F CA 1.054 59.047 58.000 -0.012 0.000 1.264 209 F CB -1.323 37.652 39.000 -0.041 0.000 1.001 209 F HN 0.241 nan 8.300 nan 0.000 0.479 210 D N 0.010 120.477 120.400 0.112 0.000 2.144 210 D HA -0.178 4.471 4.640 0.014 0.000 0.199 210 D C 2.175 178.490 176.300 0.024 0.000 0.984 210 D CA 1.377 55.396 54.000 0.032 0.000 0.834 210 D CB -0.346 40.415 40.800 -0.066 0.000 0.955 210 D HN 0.294 nan 8.370 nan 0.000 0.465 211 E N -0.316 119.898 120.200 0.023 0.000 2.106 211 E HA -0.190 4.169 4.350 0.014 0.000 0.192 211 E C 2.030 178.626 176.600 -0.007 0.000 0.984 211 E CA 0.739 57.137 56.400 -0.004 0.000 0.806 211 E CB -0.467 29.226 29.700 -0.013 0.000 0.750 211 E HN 0.394 nan 8.360 nan 0.000 0.458 212 Y N 0.867 121.143 120.300 -0.040 0.000 2.165 212 Y HA -0.263 4.295 4.550 0.014 0.000 0.286 212 Y C 2.092 177.917 175.900 -0.125 0.000 1.155 212 Y CA 2.322 60.378 58.100 -0.073 0.000 1.164 212 Y CB -0.150 38.310 38.460 0.000 0.000 0.978 212 Y HN 0.011 nan 8.280 nan 0.000 0.513 213 K N 0.927 121.339 120.400 0.020 0.000 2.057 213 K HA -0.207 4.121 4.320 0.014 0.000 0.207 213 K C 2.332 178.830 176.600 -0.170 0.000 1.049 213 K CA 1.823 58.066 56.287 -0.074 0.000 0.931 213 K CB -0.488 32.018 32.500 0.009 0.000 0.714 213 K HN 0.359 nan 8.250 nan 0.000 0.440 214 R N 0.791 121.209 120.500 -0.137 0.000 2.091 214 R HA -0.103 4.245 4.340 0.014 0.000 0.238 214 R C 2.208 178.383 176.300 -0.208 0.000 1.136 214 R CA 2.002 58.020 56.100 -0.137 0.000 0.959 214 R CB -0.456 29.788 30.300 -0.093 0.000 0.856 214 R HN 0.539 nan 8.270 nan 0.000 0.437 215 I N -1.722 118.659 120.570 -0.315 0.000 3.427 215 I HA 0.096 4.274 4.170 0.014 0.000 0.288 215 I C 1.553 177.269 176.117 -0.669 0.000 1.249 215 I CA 0.989 62.054 61.300 -0.391 0.000 1.421 215 I CB 0.273 38.063 38.000 -0.351 0.000 1.086 215 I HN 0.122 nan 8.210 nan 0.000 0.448 216 S N -0.636 114.558 115.700 -0.844 0.000 2.520 216 S HA 0.115 4.593 4.470 0.014 0.000 0.219 216 S C 1.054 175.424 174.600 -0.383 0.000 1.028 216 S CA -0.105 57.536 58.200 -0.933 0.000 0.921 216 S CB 0.199 62.573 63.200 -1.377 0.000 0.844 216 S HN 0.508 nan 8.310 nan 0.000 0.495 217 Q N -0.204 119.429 119.800 -0.279 0.000 2.324 217 Q HA -0.117 4.232 4.340 0.014 0.000 0.200 217 Q C -0.817 175.128 176.000 -0.091 0.000 0.645 217 Q CA 1.407 57.126 55.803 -0.141 0.000 1.377 217 Q CB -1.716 26.968 28.738 -0.090 0.000 1.486 217 Q HN 0.572 nan 8.270 nan 0.000 0.796 218 K N 1.389 121.729 120.400 -0.100 0.000 2.318 218 K HA 0.413 4.741 4.320 0.014 0.000 0.249 218 K C -0.256 176.407 176.600 0.104 0.000 0.942 218 K CA -0.776 55.521 56.287 0.017 0.000 0.808 218 K CB 1.482 34.037 32.500 0.092 0.000 1.189 218 K HN -0.105 nan 8.250 nan 0.000 0.428 219 D N 1.668 122.120 120.400 0.086 0.000 2.362 219 D HA -0.017 4.632 4.640 0.014 0.000 0.242 219 D C 1.402 177.765 176.300 0.105 0.000 1.132 219 D CA -0.300 53.751 54.000 0.084 0.000 0.907 219 D CB 1.073 41.870 40.800 -0.005 0.000 1.195 219 D HN 0.349 nan 8.370 nan 0.000 0.429 220 I N 1.399 121.955 120.570 -0.022 0.000 2.361 220 I HA -0.261 3.917 4.170 0.014 0.000 0.251 220 I C 1.665 177.659 176.117 -0.205 0.000 1.133 220 I CA 1.647 62.768 61.300 -0.298 0.000 1.413 220 I CB -0.142 37.546 38.000 -0.520 0.000 1.073 220 I HN 0.299 nan 8.210 nan 0.000 0.424 221 E N 0.079 120.165 120.200 -0.190 0.000 2.110 221 E HA -0.250 4.109 4.350 0.014 0.000 0.193 221 E C 2.179 178.734 176.600 -0.075 0.000 0.988 221 E CA 1.392 57.705 56.400 -0.145 0.000 0.804 221 E CB -0.261 29.360 29.700 -0.133 0.000 0.745 221 E HN 0.624 nan 8.360 nan 0.000 0.458 222 Q N -0.132 119.650 119.800 -0.030 0.000 2.079 222 Q HA -0.077 4.271 4.340 0.014 0.000 0.200 222 Q C 2.256 178.274 176.000 0.029 0.000 0.974 222 Q CA 1.448 57.254 55.803 0.004 0.000 0.840 222 Q CB -0.034 28.721 28.738 0.028 0.000 0.898 222 Q HN 0.143 nan 8.270 nan 0.000 0.430 223 S N 0.755 116.503 115.700 0.079 0.000 2.387 223 S HA -0.063 4.415 4.470 0.014 0.000 0.226 223 S C 1.960 176.574 174.600 0.023 0.000 1.026 223 S CA 0.722 58.996 58.200 0.124 0.000 0.972 223 S CB -0.132 63.240 63.200 0.287 0.000 0.814 223 S HN 0.260 nan 8.310 nan 0.000 0.477 224 I N 1.554 122.103 120.570 -0.036 0.000 2.208 224 I HA -0.257 3.921 4.170 0.014 0.000 0.245 224 I C 2.322 178.358 176.117 -0.135 0.000 1.097 224 I CA 1.292 62.507 61.300 -0.140 0.000 1.363 224 I CB -0.253 37.660 38.000 -0.145 0.000 1.051 224 I HN 0.230 nan 8.210 nan 0.000 0.413 225 K N 0.483 120.832 120.400 -0.085 0.000 2.057 225 K HA -0.138 4.191 4.320 0.014 0.000 0.207 225 K C 2.220 178.788 176.600 -0.054 0.000 1.049 225 K CA 1.879 58.126 56.287 -0.068 0.000 0.931 225 K CB -0.198 32.274 32.500 -0.047 0.000 0.714 225 K HN 0.405 nan 8.250 nan 0.000 0.440 226 S N 0.601 116.279 115.700 -0.036 0.000 2.446 226 S HA 0.015 4.493 4.470 0.014 0.000 0.225 226 S C 1.604 176.179 174.600 -0.042 0.000 1.016 226 S CA 0.499 58.683 58.200 -0.027 0.000 0.943 226 S CB 0.131 63.329 63.200 -0.004 0.000 0.786 226 S HN 0.144 nan 8.310 nan 0.000 0.508 227 E N 1.656 121.813 120.200 -0.072 0.000 2.415 227 E HA 0.149 4.507 4.350 0.014 0.000 0.197 227 E C 0.850 177.369 176.600 -0.136 0.000 1.007 227 E CA 0.809 57.145 56.400 -0.106 0.000 0.890 227 E CB 0.693 30.299 29.700 -0.157 0.000 0.891 227 E HN 0.790 nan 8.360 nan 0.000 0.496 228 T N -1.604 112.870 114.554 -0.133 0.000 2.887 228 T HA 0.661 5.020 4.350 0.014 0.000 0.292 228 T C -0.028 174.654 174.700 -0.030 0.000 1.087 228 T CA -0.718 61.346 62.100 -0.060 0.000 1.009 228 T CB 2.302 71.118 68.868 -0.087 0.000 1.203 228 T HN -0.020 nan 8.240 nan 0.000 0.518 229 S N -0.819 114.898 115.700 0.028 0.000 2.685 229 S HA 0.902 5.381 4.470 0.014 0.000 0.282 229 S C 0.599 175.204 174.600 0.009 0.000 1.159 229 S CA -0.122 58.077 58.200 -0.001 0.000 0.833 229 S CB 0.963 64.159 63.200 -0.008 0.000 1.151 229 S HN 2.536 nan 8.310 nan 0.000 0.485 230 G N 1.290 110.070 108.800 -0.033 0.000 2.598 230 G HA2 -0.218 3.751 3.960 0.014 0.000 0.244 230 G HA3 -0.218 3.751 3.960 0.014 0.000 0.244 230 G C 0.748 175.562 174.900 -0.144 0.000 1.302 230 G CA 0.167 45.226 45.100 -0.068 0.000 0.903 230 G HN 1.469 nan 8.290 nan 0.000 0.575 231 S N -0.591 114.936 115.700 -0.288 0.000 2.402 231 S HA -0.009 4.469 4.470 0.014 0.000 0.229 231 S C 1.920 176.237 174.600 -0.472 0.000 1.021 231 S CA 2.008 59.812 58.200 -0.660 0.000 0.974 231 S CB -0.287 62.023 63.200 -1.483 0.000 0.800 231 S HN 0.715 nan 8.310 nan 0.000 0.484 232 F N 2.704 122.490 119.950 -0.273 0.000 2.095 232 F HA -0.134 4.401 4.527 0.013 0.000 0.298 232 F C 2.345 178.125 175.800 -0.033 0.000 1.104 232 F CA 1.868 59.869 58.000 0.001 0.000 1.232 232 F CB -0.552 38.476 39.000 0.046 0.000 0.987 232 F HN 0.223 nan 8.300 nan 0.000 0.475 233 E N 0.005 120.113 120.200 -0.153 0.000 2.058 233 E HA -0.270 4.089 4.350 0.014 0.000 0.194 233 E C 1.835 178.313 176.600 -0.204 0.000 0.997 233 E CA 1.855 58.112 56.400 -0.240 0.000 0.801 233 E CB -0.308 29.317 29.700 -0.124 0.000 0.746 233 E HN 0.413 nan 8.360 nan 0.000 0.450 234 D N 0.228 120.540 120.400 -0.148 0.000 2.117 234 D HA -0.147 4.501 4.640 0.014 0.000 0.197 234 D C 1.830 178.092 176.300 -0.062 0.000 0.987 234 D CA 1.387 55.331 54.000 -0.093 0.000 0.829 234 D CB -0.385 40.359 40.800 -0.092 0.000 0.961 234 D HN 0.319 nan 8.370 nan 0.000 0.460 235 A N 0.866 123.658 122.820 -0.048 0.000 1.877 235 A HA -0.130 4.199 4.320 0.014 0.000 0.216 235 A C 2.424 179.953 177.584 -0.091 0.000 1.186 235 A CA 0.941 52.996 52.037 0.029 0.000 0.620 235 A CB -0.806 18.328 19.000 0.224 0.000 0.822 235 A HN 0.200 nan 8.150 nan 0.000 0.443 236 L N -1.055 120.028 121.223 -0.233 0.000 2.046 236 L HA -0.180 4.168 4.340 0.014 0.000 0.208 236 L C 2.502 179.271 176.870 -0.167 0.000 1.077 236 L CA 0.746 55.445 54.840 -0.236 0.000 0.747 236 L CB -0.609 41.221 42.059 -0.383 0.000 0.896 236 L HN 0.287 nan 8.230 nan 0.000 0.432 237 L N 0.099 121.228 121.223 -0.156 0.000 2.046 237 L HA -0.151 4.197 4.340 0.014 0.000 0.208 237 L C 2.801 179.608 176.870 -0.104 0.000 1.077 237 L CA 2.094 56.860 54.840 -0.122 0.000 0.747 237 L CB -1.422 40.589 42.059 -0.081 0.000 0.896 237 L HN 0.177 nan 8.230 nan 0.000 0.432 238 A N -0.631 122.134 122.820 -0.092 0.000 1.902 238 A HA -0.174 4.154 4.320 0.014 0.000 0.217 238 A C 2.323 179.710 177.584 -0.329 0.000 1.181 238 A CA 1.631 53.535 52.037 -0.221 0.000 0.623 238 A CB -0.598 18.300 19.000 -0.171 0.000 0.818 238 A HN 0.391 nan 8.150 nan 0.000 0.443 239 I N -0.548 119.909 120.570 -0.190 0.000 2.179 239 I HA -0.226 3.953 4.170 0.014 0.000 0.242 239 I C 2.374 178.440 176.117 -0.085 0.000 1.088 239 I CA 1.198 62.421 61.300 -0.129 0.000 1.357 239 I CB -0.418 37.550 38.000 -0.053 0.000 1.051 239 I HN 0.152 nan 8.210 nan 0.000 0.409 240 V N 0.991 120.842 119.914 -0.105 0.000 2.287 240 V HA -0.326 3.802 4.120 0.014 0.000 0.248 240 V C 2.435 178.469 176.094 -0.101 0.000 1.053 240 V CA 1.998 64.206 62.300 -0.153 0.000 1.027 240 V CB -0.692 30.887 31.823 -0.406 0.000 0.646 240 V HN 0.398 nan 8.190 nan 0.000 0.447 241 K N -1.054 119.271 120.400 -0.124 0.000 2.097 241 K HA -0.156 4.172 4.320 0.014 0.000 0.205 241 K C 2.174 178.732 176.600 -0.070 0.000 1.050 241 K CA 1.668 57.919 56.287 -0.061 0.000 0.938 241 K CB -0.428 32.098 32.500 0.044 0.000 0.718 241 K HN 0.450 nan 8.250 nan 0.000 0.442 242 C N 0.691 119.863 119.300 -0.214 0.000 2.450 242 C HA 0.008 4.476 4.460 0.014 0.000 0.279 242 C C 2.571 177.539 174.990 -0.036 0.000 1.335 242 C CA 0.362 59.267 59.018 -0.189 0.000 1.749 242 C CB -0.474 27.069 27.740 -0.328 0.000 1.963 242 C HN 0.460 nan 8.230 nan 0.000 0.501 243 M N 0.558 120.169 119.600 0.018 0.000 2.132 243 M HA -0.082 4.406 4.480 0.014 0.000 0.263 243 M C 2.302 178.670 176.300 0.113 0.000 1.065 243 M CA 1.592 56.948 55.300 0.094 0.000 1.122 243 M CB -1.159 31.565 32.600 0.207 0.000 1.365 243 M HN 0.419 nan 8.290 nan 0.000 0.411 244 R N -0.005 120.577 120.500 0.135 0.000 2.066 244 R HA -0.034 4.314 4.340 0.014 0.000 0.232 244 R C 0.608 176.947 176.300 0.065 0.000 1.131 244 R CA 0.931 57.099 56.100 0.114 0.000 0.955 244 R CB -0.064 30.288 30.300 0.086 0.000 0.851 244 R HN 0.281 nan 8.270 nan 0.000 0.432 245 N N -0.158 118.576 118.700 0.057 0.000 3.357 245 N HA 0.005 4.754 4.740 0.014 0.000 0.206 245 N C -0.458 175.106 175.510 0.090 0.000 1.458 245 N CA -0.055 53.032 53.050 0.063 0.000 0.776 245 N CB 0.814 39.328 38.487 0.044 0.000 1.626 245 N HN -0.087 nan 8.380 nan 0.000 0.644 246 K N 2.126 122.590 120.400 0.107 0.000 2.057 246 K HA 0.057 4.386 4.320 0.014 0.000 0.207 246 K C -1.079 175.684 176.600 0.272 0.000 1.049 246 K CA 1.314 57.692 56.287 0.151 0.000 0.931 246 K CB -0.129 32.481 32.500 0.184 0.000 0.714 246 K HN 0.292 nan 8.250 nan 0.000 0.440 247 P HA -0.146 nan 4.420 nan 0.000 0.216 247 P C 0.710 178.150 177.300 0.233 0.000 1.150 247 P CA 1.692 64.964 63.100 0.287 0.000 0.837 247 P CB 0.020 31.827 31.700 0.178 0.000 0.786 248 A N -1.682 121.225 122.820 0.146 0.000 2.014 248 A HA -0.198 4.130 4.320 0.014 0.000 0.218 248 A C 2.198 179.835 177.584 0.088 0.000 1.163 248 A CA 1.067 53.157 52.037 0.088 0.000 0.652 248 A CB -1.771 17.239 19.000 0.018 0.000 0.808 248 A HN 0.162 nan 8.150 nan 0.000 0.449 249 Y N -0.303 119.972 120.300 -0.040 0.000 2.145 249 Y HA -0.231 4.326 4.550 0.012 0.000 0.286 249 Y C 1.795 177.612 175.900 -0.140 0.000 1.145 249 Y CA 1.967 59.975 58.100 -0.153 0.000 1.148 249 Y CB -0.507 37.765 38.460 -0.314 0.000 0.981 249 Y HN 0.266 nan 8.280 nan 0.000 0.507 250 F N 0.055 120.009 119.950 0.007 0.000 2.186 250 F HA -0.055 4.483 4.527 0.017 0.000 0.299 250 F C 2.610 178.415 175.800 0.008 0.000 1.090 250 F CA 1.094 59.057 58.000 -0.062 0.000 1.307 250 F CB -1.210 37.837 39.000 0.078 0.000 1.019 250 F HN 0.167 nan 8.300 nan 0.000 0.489 251 A N -0.229 122.749 122.820 0.264 0.000 1.908 251 A HA -0.267 4.061 4.320 0.014 0.000 0.218 251 A C 2.202 179.993 177.584 0.344 0.000 1.181 251 A CA 2.005 54.262 52.037 0.366 0.000 0.627 251 A CB -0.885 18.316 19.000 0.336 0.000 0.818 251 A HN 0.450 nan 8.150 nan 0.000 0.445 252 E N -0.702 119.594 120.200 0.160 0.000 2.072 252 E HA -0.202 4.157 4.350 0.014 0.000 0.191 252 E C 2.250 178.883 176.600 0.055 0.000 0.985 252 E CA 0.765 57.243 56.400 0.130 0.000 0.801 252 E CB -0.081 29.631 29.700 0.020 0.000 0.750 252 E HN 0.376 nan 8.360 nan 0.000 0.452 253 R N 0.332 120.764 120.500 -0.113 0.000 2.091 253 R HA -0.146 4.202 4.340 0.014 0.000 0.238 253 R C 2.524 178.864 176.300 0.067 0.000 1.136 253 R CA 1.004 57.055 56.100 -0.082 0.000 0.959 253 R CB -0.740 29.460 30.300 -0.167 0.000 0.856 253 R HN 0.339 nan 8.270 nan 0.000 0.437 254 L N -0.812 120.498 121.223 0.144 0.000 2.017 254 L HA -0.212 4.136 4.340 0.014 0.000 0.208 254 L C 2.475 179.472 176.870 0.212 0.000 1.073 254 L CA 1.401 56.344 54.840 0.172 0.000 0.745 254 L CB -0.673 41.488 42.059 0.171 0.000 0.894 254 L HN 0.114 nan 8.230 nan 0.000 0.432 255 Y N 1.127 121.489 120.300 0.104 0.000 2.128 255 Y HA -0.295 4.263 4.550 0.013 0.000 0.284 255 Y C 2.510 178.385 175.900 -0.042 0.000 1.154 255 Y CA 1.716 59.731 58.100 -0.141 0.000 1.149 255 Y CB -0.084 37.856 38.460 -0.866 0.000 0.976 255 Y HN -0.003 nan 8.280 nan 0.000 0.505 256 K N -0.254 120.181 120.400 0.059 0.000 2.211 256 K HA -0.113 4.215 4.320 0.014 0.000 0.203 256 K C 2.261 178.845 176.600 -0.026 0.000 1.050 256 K CA 1.234 57.516 56.287 -0.009 0.000 0.945 256 K CB -0.242 32.297 32.500 0.066 0.000 0.732 256 K HN 0.458 nan 8.250 nan 0.000 0.451 257 S N 0.165 115.876 115.700 0.019 0.000 2.453 257 S HA -0.055 4.423 4.470 0.014 0.000 0.231 257 S C 1.815 176.426 174.600 0.018 0.000 1.005 257 S CA 0.839 59.057 58.200 0.030 0.000 0.949 257 S CB -0.006 63.231 63.200 0.062 0.000 0.774 257 S HN 0.204 nan 8.310 nan 0.000 0.510 258 M N -0.413 119.194 119.600 0.013 0.000 2.564 258 M HA 0.361 4.850 4.480 0.014 0.000 0.254 258 M C 0.466 176.715 176.300 -0.085 0.000 1.299 258 M CA -0.109 55.200 55.300 0.015 0.000 1.143 258 M CB 0.272 32.973 32.600 0.169 0.000 1.427 258 M HN 0.028 nan 8.290 nan 0.000 0.538 259 K N 1.837 122.125 120.400 -0.187 0.000 2.401 259 K HA 0.370 4.698 4.320 0.014 0.000 0.278 259 K C 0.498 176.983 176.600 -0.192 0.000 1.018 259 K CA 1.299 57.402 56.287 -0.307 0.000 0.981 259 K CB 0.028 32.079 32.500 -0.749 0.000 0.933 259 K HN 0.344 nan 8.250 nan 0.000 0.477 260 G N 2.133 110.841 108.800 -0.153 0.000 2.645 260 G HA2 -0.293 3.675 3.960 0.014 0.000 0.239 260 G HA3 -0.293 3.675 3.960 0.014 0.000 0.239 260 G C -1.044 173.807 174.900 -0.081 0.000 1.331 260 G CA -0.217 44.826 45.100 -0.095 0.000 0.890 260 G HN 0.769 nan 8.290 nan 0.000 0.572 261 L N 1.807 122.997 121.223 -0.054 0.000 2.453 261 L HA 0.550 4.898 4.340 0.014 0.000 0.272 261 L C 1.360 178.208 176.870 -0.037 0.000 1.182 261 L CA 2.440 57.254 54.840 -0.043 0.000 0.858 261 L CB 0.284 42.325 42.059 -0.030 0.000 1.120 261 L HN 2.837 nan 8.230 nan 0.000 0.474 262 G N 3.217 111.997 108.800 -0.032 0.000 2.796 262 G HA2 -0.117 3.851 3.960 0.014 0.000 0.571 262 G HA3 -0.117 3.851 3.960 0.014 0.000 0.571 262 G C -0.528 174.363 174.900 -0.015 0.000 1.370 262 G CA -0.381 44.708 45.100 -0.018 0.000 0.856 262 G HN 0.905 nan 8.290 nan 0.000 0.538 263 T N 0.316 114.875 114.554 0.007 0.000 2.921 263 T HA 0.493 4.852 4.350 0.014 0.000 0.297 263 T C -0.854 173.870 174.700 0.039 0.000 1.013 263 T CA -0.176 61.940 62.100 0.026 0.000 0.990 263 T CB 1.874 70.776 68.868 0.057 0.000 1.023 263 T HN 0.782 nan 8.240 nan 0.000 0.447 264 D N 2.173 122.598 120.400 0.042 0.000 2.517 264 D HA 0.127 4.775 4.640 0.014 0.000 0.220 264 D C 0.727 177.073 176.300 0.077 0.000 1.158 264 D CA -0.366 53.663 54.000 0.048 0.000 0.992 264 D CB 0.264 41.089 40.800 0.041 0.000 1.058 264 D HN 0.352 nan 8.370 nan 0.000 0.516 265 D N 1.111 121.563 120.400 0.086 0.000 2.144 265 D HA -0.181 4.467 4.640 0.014 0.000 0.199 265 D C 1.929 178.297 176.300 0.113 0.000 0.984 265 D CA 1.106 55.186 54.000 0.133 0.000 0.834 265 D CB 0.143 40.991 40.800 0.080 0.000 0.955 265 D HN 0.519 nan 8.370 nan 0.000 0.465 266 S N 0.198 115.942 115.700 0.072 0.000 2.370 266 S HA -0.157 4.321 4.470 0.014 0.000 0.226 266 S C 2.099 176.756 174.600 0.095 0.000 1.033 266 S CA 1.564 59.808 58.200 0.072 0.000 1.011 266 S CB -0.733 62.496 63.200 0.048 0.000 0.852 266 S HN 0.108 nan 8.310 nan 0.000 0.457 267 T N 2.627 117.236 114.554 0.092 0.000 2.812 267 T HA 0.124 4.482 4.350 0.014 0.000 0.264 267 T C 1.699 176.470 174.700 0.118 0.000 1.042 267 T CA 1.060 63.222 62.100 0.103 0.000 1.140 267 T CB -0.580 68.340 68.868 0.086 0.000 0.870 267 T HN 0.277 nan 8.240 nan 0.000 0.445 268 L N 1.412 122.704 121.223 0.115 0.000 1.990 268 L HA -0.057 4.291 4.340 0.014 0.000 0.213 268 L C 2.116 179.061 176.870 0.126 0.000 1.072 268 L CA 1.675 56.582 54.840 0.111 0.000 0.755 268 L CB -0.787 41.343 42.059 0.117 0.000 0.889 268 L HN 0.274 nan 8.230 nan 0.000 0.432 269 I N -0.816 119.857 120.570 0.172 0.000 2.142 269 I HA -0.306 3.872 4.170 0.014 0.000 0.240 269 I C 2.762 178.986 176.117 0.179 0.000 1.078 269 I CA 1.651 63.062 61.300 0.186 0.000 1.343 269 I CB -0.415 37.707 38.000 0.204 0.000 1.046 269 I HN 0.312 nan 8.210 nan 0.000 0.405 270 R N 0.774 121.394 120.500 0.201 0.000 2.081 270 R HA -0.148 4.201 4.340 0.014 0.000 0.235 270 R C 2.244 178.663 176.300 0.199 0.000 1.131 270 R CA 1.526 57.785 56.100 0.266 0.000 0.960 270 R CB -0.141 30.258 30.300 0.166 0.000 0.856 270 R HN 0.170 nan 8.270 nan 0.000 0.436 271 V N 0.969 120.965 119.914 0.136 0.000 2.307 271 V HA -0.257 3.871 4.120 0.014 0.000 0.245 271 V C 2.474 178.559 176.094 -0.015 0.000 1.045 271 V CA 1.496 63.835 62.300 0.065 0.000 1.024 271 V CB -0.322 31.578 31.823 0.129 0.000 0.651 271 V HN 0.342 nan 8.190 nan 0.000 0.449 272 M N -0.536 119.074 119.600 0.018 0.000 2.117 272 M HA -0.113 4.375 4.480 0.014 0.000 0.262 272 M C 2.227 178.506 176.300 -0.034 0.000 1.065 272 M CA 1.619 56.908 55.300 -0.017 0.000 1.114 272 M CB -1.193 31.402 32.600 -0.008 0.000 1.361 272 M HN 0.257 nan 8.290 nan 0.000 0.408 273 V N 0.463 120.369 119.914 -0.013 0.000 2.307 273 V HA -0.207 3.921 4.120 0.014 0.000 0.245 273 V C 2.517 178.560 176.094 -0.085 0.000 1.045 273 V CA 2.019 64.264 62.300 -0.092 0.000 1.024 273 V CB -1.007 30.697 31.823 -0.198 0.000 0.651 273 V HN 0.593 nan 8.190 nan 0.000 0.449 274 S N -0.069 115.638 115.700 0.012 0.000 2.453 274 S HA -0.069 4.410 4.470 0.014 0.000 0.231 274 S C 1.815 176.359 174.600 -0.093 0.000 1.005 274 S CA 0.566 58.782 58.200 0.027 0.000 0.949 274 S CB -0.139 63.141 63.200 0.133 0.000 0.774 274 S HN 0.458 nan 8.310 nan 0.000 0.510 275 R N 0.650 121.052 120.500 -0.164 0.000 2.365 275 R HA 0.496 4.844 4.340 0.014 0.000 0.223 275 R C 2.204 178.432 176.300 -0.120 0.000 0.899 275 R CA 0.666 56.636 56.100 -0.215 0.000 1.059 275 R CB -1.264 28.795 30.300 -0.402 0.000 1.086 275 R HN 0.483 nan 8.270 nan 0.000 0.522 276 A N 1.602 124.368 122.820 -0.091 0.000 1.917 276 A HA -0.183 4.145 4.320 0.014 0.000 0.219 276 A C 1.556 179.108 177.584 -0.054 0.000 1.182 276 A CA 1.508 53.507 52.037 -0.065 0.000 0.633 276 A CB -0.187 18.775 19.000 -0.063 0.000 0.819 276 A HN 0.314 nan 8.150 nan 0.000 0.448 277 E N -1.396 118.771 120.200 -0.056 0.000 2.463 277 E HA 0.250 4.608 4.350 0.014 0.000 0.193 277 E C 1.023 177.605 176.600 -0.030 0.000 1.041 277 E CA -0.094 56.281 56.400 -0.042 0.000 0.879 277 E CB 0.151 29.824 29.700 -0.044 0.000 0.997 277 E HN 0.723 nan 8.360 nan 0.000 0.478 278 I N 0.681 121.230 120.570 -0.035 0.000 3.393 278 I HA -0.024 4.154 4.170 0.014 0.000 0.250 278 I C 0.652 176.767 176.117 -0.004 0.000 1.122 278 I CA 0.396 61.685 61.300 -0.017 0.000 1.484 278 I CB 0.496 38.483 38.000 -0.023 0.000 1.468 278 I HN -0.011 nan 8.210 nan 0.000 0.461 279 D N -0.606 119.786 120.400 -0.014 0.000 2.712 279 D HA 0.053 4.701 4.640 0.014 0.000 0.300 279 D C 1.220 177.530 176.300 0.016 0.000 1.521 279 D CA -0.213 53.798 54.000 0.019 0.000 0.790 279 D CB -0.137 40.699 40.800 0.060 0.000 1.155 279 D HN 0.036 nan 8.370 nan 0.000 0.456 280 M N 0.607 120.201 119.600 -0.010 0.000 2.202 280 M HA 0.040 4.528 4.480 0.014 0.000 0.262 280 M C 1.353 177.663 176.300 0.017 0.000 1.063 280 M CA 1.609 56.906 55.300 -0.006 0.000 1.097 280 M CB -0.374 32.212 32.600 -0.023 0.000 1.382 280 M HN 0.188 nan 8.290 nan 0.000 0.413 281 L N -0.741 120.492 121.223 0.017 0.000 2.093 281 L HA -0.221 4.127 4.340 0.014 0.000 0.208 281 L C 1.970 178.864 176.870 0.040 0.000 1.085 281 L CA 1.226 56.080 54.840 0.024 0.000 0.755 281 L CB -1.039 41.030 42.059 0.016 0.000 0.904 281 L HN 0.328 nan 8.230 nan 0.000 0.435 282 D N 0.376 120.805 120.400 0.048 0.000 2.117 282 D HA -0.149 4.499 4.640 0.014 0.000 0.198 282 D C 2.290 178.644 176.300 0.091 0.000 0.982 282 D CA 1.272 55.311 54.000 0.065 0.000 0.828 282 D CB 0.031 40.873 40.800 0.071 0.000 0.967 282 D HN 0.360 nan 8.370 nan 0.000 0.464 283 I N 1.120 121.752 120.570 0.103 0.000 2.163 283 I HA -0.274 3.904 4.170 0.014 0.000 0.243 283 I C 2.679 178.884 176.117 0.148 0.000 1.085 283 I CA 1.128 62.515 61.300 0.144 0.000 1.347 283 I CB -0.176 37.904 38.000 0.133 0.000 1.044 283 I HN -0.109 nan 8.210 nan 0.000 0.408 284 R N 0.587 121.144 120.500 0.094 0.000 2.083 284 R HA -0.185 4.163 4.340 0.014 0.000 0.237 284 R C 2.459 178.838 176.300 0.131 0.000 1.137 284 R CA 1.689 57.844 56.100 0.092 0.000 0.951 284 R CB -0.512 29.816 30.300 0.046 0.000 0.851 284 R HN 0.405 nan 8.270 nan 0.000 0.434 285 A N 1.247 124.123 122.820 0.093 0.000 1.902 285 A HA -0.161 4.167 4.320 0.014 0.000 0.217 285 A C 1.793 179.421 177.584 0.074 0.000 1.181 285 A CA 1.426 53.507 52.037 0.074 0.000 0.623 285 A CB -0.491 18.538 19.000 0.048 0.000 0.818 285 A HN 0.313 nan 8.150 nan 0.000 0.443 286 N N -1.358 117.391 118.700 0.082 0.000 2.188 286 N HA -0.123 4.625 4.740 0.014 0.000 0.184 286 N C 1.568 177.095 175.510 0.029 0.000 1.018 286 N CA 1.408 54.480 53.050 0.037 0.000 0.858 286 N CB -0.332 38.184 38.487 0.049 0.000 0.989 286 N HN 0.526 nan 8.380 nan 0.000 0.426 287 F N 2.716 122.666 119.950 -0.001 0.000 2.095 287 F HA -0.175 4.361 4.527 0.014 0.000 0.298 287 F C 2.527 178.336 175.800 0.015 0.000 1.104 287 F CA 1.520 59.554 58.000 0.056 0.000 1.232 287 F CB -0.154 38.891 39.000 0.075 0.000 0.987 287 F HN -0.117 nan 8.300 nan 0.000 0.475 288 K N 0.353 120.912 120.400 0.265 0.000 2.097 288 K HA -0.242 4.086 4.320 0.014 0.000 0.206 288 K C 2.476 179.069 176.600 -0.012 0.000 1.049 288 K CA 1.494 57.874 56.287 0.156 0.000 0.933 288 K CB -0.322 32.263 32.500 0.141 0.000 0.717 288 K HN 0.295 nan 8.250 nan 0.000 0.442 289 R N 0.683 121.143 120.500 -0.068 0.000 2.066 289 R HA -0.087 4.261 4.340 0.014 0.000 0.232 289 R C 2.304 178.447 176.300 -0.261 0.000 1.131 289 R CA 1.333 57.358 56.100 -0.125 0.000 0.955 289 R CB -0.249 29.989 30.300 -0.104 0.000 0.851 289 R HN 0.226 nan 8.270 nan 0.000 0.432 290 L N -0.682 120.258 121.223 -0.471 0.000 2.093 290 L HA -0.124 4.224 4.340 0.014 0.000 0.208 290 L C 1.314 177.626 176.870 -0.931 0.000 1.085 290 L CA 1.134 55.449 54.840 -0.875 0.000 0.755 290 L CB -0.075 41.075 42.059 -1.515 0.000 0.904 290 L HN 0.270 nan 8.230 nan 0.000 0.435 291 Y N -1.415 118.646 120.300 -0.399 0.000 2.471 291 Y HA 0.345 4.903 4.550 0.013 0.000 0.249 291 Y C 1.646 177.465 175.900 -0.135 0.000 1.116 291 Y CA -0.142 57.717 58.100 -0.401 0.000 1.240 291 Y CB 0.206 38.184 38.460 -0.802 0.000 1.251 291 Y HN 0.106 nan 8.280 nan 0.000 0.527 292 G N 1.036 109.850 108.800 0.023 0.000 2.203 292 G HA2 -0.259 3.709 3.960 0.014 0.000 0.263 292 G HA3 -0.259 3.709 3.960 0.014 0.000 0.263 292 G C -0.051 174.948 174.900 0.164 0.000 1.012 292 G CA 0.395 45.540 45.100 0.074 0.000 0.749 292 G HN 0.118 nan 8.290 nan 0.000 0.512 293 K N 0.022 120.576 120.400 0.255 0.000 2.477 293 K HA 0.626 4.954 4.320 0.014 0.000 0.255 293 K C 0.346 177.209 176.600 0.438 0.000 0.952 293 K CA -0.147 56.361 56.287 0.368 0.000 0.826 293 K CB 1.749 34.597 32.500 0.579 0.000 1.331 293 K HN 0.534 nan 8.250 nan 0.000 0.437 294 S N 0.639 116.551 115.700 0.353 0.000 2.580 294 S HA 0.094 4.572 4.470 0.014 0.000 0.274 294 S C 1.227 175.921 174.600 0.157 0.000 1.329 294 S CA -0.626 57.742 58.200 0.279 0.000 1.036 294 S CB 0.702 64.018 63.200 0.195 0.000 0.919 294 S HN 0.598 nan 8.310 nan 0.000 0.515 295 L N 2.074 123.174 121.223 -0.206 0.000 2.046 295 L HA -0.029 4.319 4.340 0.014 0.000 0.208 295 L C 2.088 178.841 176.870 -0.195 0.000 1.077 295 L CA 1.852 56.255 54.840 -0.729 0.000 0.747 295 L CB -1.400 40.239 42.059 -0.699 0.000 0.896 295 L HN 0.909 nan 8.230 nan 0.000 0.432 296 Y N 0.308 120.530 120.300 -0.129 0.000 2.114 296 Y HA -0.337 4.220 4.550 0.013 0.000 0.282 296 Y C 2.871 178.767 175.900 -0.008 0.000 1.165 296 Y CA 2.421 60.485 58.100 -0.061 0.000 1.148 296 Y CB -0.541 37.899 38.460 -0.033 0.000 0.972 296 Y HN 0.491 nan 8.280 nan 0.000 0.504 297 S N -0.838 115.015 115.700 0.255 0.000 2.423 297 S HA -0.188 4.290 4.470 0.014 0.000 0.231 297 S C 1.907 176.585 174.600 0.130 0.000 1.014 297 S CA 0.970 59.286 58.200 0.193 0.000 0.965 297 S CB -1.175 62.173 63.200 0.247 0.000 0.785 297 S HN 0.381 nan 8.310 nan 0.000 0.495 298 F N 1.996 121.923 119.950 -0.039 0.000 2.075 298 F HA 0.149 4.684 4.527 0.014 0.000 0.297 298 F C 2.219 177.938 175.800 -0.136 0.000 1.113 298 F CA 0.823 58.790 58.000 -0.054 0.000 1.218 298 F CB -0.528 38.447 39.000 -0.042 0.000 0.984 298 F HN 0.160 nan 8.300 nan 0.000 0.472 299 I N -0.166 120.390 120.570 -0.024 0.000 2.163 299 I HA -0.362 3.816 4.170 0.014 0.000 0.243 299 I C 2.487 178.471 176.117 -0.221 0.000 1.085 299 I CA 1.605 62.806 61.300 -0.166 0.000 1.347 299 I CB -0.524 37.326 38.000 -0.250 0.000 1.044 299 I HN 0.077 nan 8.210 nan 0.000 0.408 300 K N 1.061 121.302 120.400 -0.264 0.000 2.057 300 K HA -0.159 4.170 4.320 0.014 0.000 0.207 300 K C 2.029 178.535 176.600 -0.157 0.000 1.049 300 K CA 1.669 57.806 56.287 -0.250 0.000 0.931 300 K CB -0.309 32.040 32.500 -0.251 0.000 0.714 300 K HN 0.396 nan 8.250 nan 0.000 0.440 301 G N -0.366 108.352 108.800 -0.136 0.000 2.551 301 G HA2 -0.160 3.808 3.960 0.014 0.000 0.216 301 G HA3 -0.160 3.808 3.960 0.014 0.000 0.216 301 G C 0.877 175.693 174.900 -0.140 0.000 1.137 301 G CA 0.624 45.645 45.100 -0.132 0.000 0.798 301 G HN 0.338 nan 8.290 nan 0.000 0.536 302 D N -0.500 119.814 120.400 -0.144 0.000 2.433 302 D HA 0.154 4.803 4.640 0.014 0.000 0.211 302 D C 1.084 177.335 176.300 -0.081 0.000 1.114 302 D CA 0.401 54.332 54.000 -0.115 0.000 0.837 302 D CB 0.611 41.343 40.800 -0.114 0.000 0.984 302 D HN 0.334 nan 8.370 nan 0.000 0.505 303 T N -2.870 111.615 114.554 -0.115 0.000 2.864 303 T HA 0.762 5.121 4.350 0.014 0.000 0.289 303 T C -0.293 174.357 174.700 -0.084 0.000 1.082 303 T CA -0.631 61.407 62.100 -0.104 0.000 1.009 303 T CB 1.873 70.542 68.868 -0.332 0.000 1.234 303 T HN -0.043 nan 8.240 nan 0.000 0.526 304 S N -1.144 114.545 115.700 -0.019 0.000 2.638 304 S HA 0.890 5.369 4.470 0.014 0.000 0.274 304 S C 0.549 175.149 174.600 0.001 0.000 1.157 304 S CA -0.122 58.065 58.200 -0.022 0.000 0.826 304 S CB 0.979 64.177 63.200 -0.004 0.000 1.139 304 S HN 2.552 nan 8.310 nan 0.000 0.474 305 G N 1.246 110.023 108.800 -0.039 0.000 2.598 305 G HA2 -0.205 3.764 3.960 0.014 0.000 0.244 305 G HA3 -0.205 3.764 3.960 0.014 0.000 0.244 305 G C -0.025 174.797 174.900 -0.129 0.000 1.302 305 G CA 0.467 45.527 45.100 -0.067 0.000 0.903 305 G HN 0.774 nan 8.290 nan 0.000 0.575 306 D N -0.954 119.288 120.400 -0.264 0.000 2.219 306 D HA -0.056 4.592 4.640 0.014 0.000 0.205 306 D C 1.887 178.015 176.300 -0.286 0.000 0.970 306 D CA 1.755 55.437 54.000 -0.531 0.000 0.851 306 D CB -0.112 39.924 40.800 -1.273 0.000 0.943 306 D HN 0.413 nan 8.370 nan 0.000 0.488 307 Y N 2.513 122.717 120.300 -0.160 0.000 2.097 307 Y HA -0.251 4.306 4.550 0.012 0.000 0.282 307 Y C 2.450 178.363 175.900 0.022 0.000 1.152 307 Y CA 1.796 59.950 58.100 0.089 0.000 1.136 307 Y CB -0.456 38.052 38.460 0.079 0.000 0.975 307 Y HN -0.173 nan 8.280 nan 0.000 0.498 308 R N 0.541 120.939 120.500 -0.170 0.000 2.083 308 R HA -0.188 4.161 4.340 0.014 0.000 0.237 308 R C 2.320 178.507 176.300 -0.188 0.000 1.137 308 R CA 2.155 58.087 56.100 -0.279 0.000 0.951 308 R CB -0.252 29.926 30.300 -0.204 0.000 0.851 308 R HN 0.322 nan 8.270 nan 0.000 0.434 309 K N -0.188 120.141 120.400 -0.119 0.000 2.063 309 K HA -0.129 4.199 4.320 0.014 0.000 0.208 309 K C 2.038 178.619 176.600 -0.032 0.000 1.048 309 K CA 1.563 57.802 56.287 -0.081 0.000 0.928 309 K CB -0.264 32.188 32.500 -0.081 0.000 0.713 309 K HN 0.117 nan 8.250 nan 0.000 0.442 310 V N 1.148 121.083 119.914 0.035 0.000 2.453 310 V HA -0.167 3.962 4.120 0.014 0.000 0.247 310 V C 1.879 177.982 176.094 0.016 0.000 1.048 310 V CA 1.223 63.578 62.300 0.091 0.000 1.049 310 V CB -0.150 31.831 31.823 0.264 0.000 0.672 310 V HN 0.190 nan 8.190 nan 0.000 0.457 311 L N -0.314 120.875 121.223 -0.056 0.000 2.083 311 L HA -0.106 4.242 4.340 0.014 0.000 0.209 311 L C 2.284 179.083 176.870 -0.118 0.000 1.083 311 L CA 1.912 56.682 54.840 -0.115 0.000 0.752 311 L CB -1.024 40.885 42.059 -0.250 0.000 0.899 311 L HN 0.291 nan 8.230 nan 0.000 0.433 312 L N -1.485 119.648 121.223 -0.150 0.000 2.141 312 L HA -0.213 4.136 4.340 0.014 0.000 0.209 312 L C 2.367 179.249 176.870 0.021 0.000 1.094 312 L CA 1.025 55.778 54.840 -0.145 0.000 0.763 312 L CB -0.323 41.592 42.059 -0.240 0.000 0.908 312 L HN 0.220 nan 8.230 nan 0.000 0.437 313 I N -0.504 120.074 120.570 0.015 0.000 2.353 313 I HA -0.268 3.910 4.170 0.014 0.000 0.248 313 I C 2.336 178.463 176.117 0.017 0.000 1.119 313 I CA 1.034 62.355 61.300 0.035 0.000 1.417 313 I CB -0.181 37.836 38.000 0.029 0.000 1.078 313 I HN 0.178 nan 8.210 nan 0.000 0.421 314 L N -0.169 121.053 121.223 -0.003 0.000 2.131 314 L HA -0.280 4.068 4.340 0.014 0.000 0.210 314 L C 2.752 179.616 176.870 -0.011 0.000 1.092 314 L CA 1.015 55.845 54.840 -0.016 0.000 0.759 314 L CB -0.637 41.404 42.059 -0.030 0.000 0.903 314 L HN 0.486 nan 8.230 nan 0.000 0.435 315 C N 0.006 119.305 119.300 -0.001 0.000 2.457 315 C HA 0.247 4.716 4.460 0.014 0.000 0.278 315 C C 1.546 176.570 174.990 0.057 0.000 1.309 315 C CA 0.599 59.629 59.018 0.019 0.000 1.735 315 C CB -1.358 26.398 27.740 0.026 0.000 1.992 315 C HN 0.730 nan 8.230 nan 0.000 0.493 316 G N 0.000 108.850 108.800 0.083 0.000 5.446 316 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 316 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 316 G CA 0.000 45.135 45.100 0.058 0.000 0.502 316 G HN 0.000 nan 8.290 nan 0.000 0.925