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 1jow_1_B DATA FIRST_RESID 10 DATA SEQUENCE DQQYECVXXX XXXXYGKVFK ARDLKNGGRF VALKRVRVQT GEEGMPLSTI DATA SEQUENCE REVAVLRHLE TFEHPNVVRL FDVCTVSRTD RETKLTLVFE HVDQDLTTYL DATA SEQUENCE DKVPEPGVPT ETIKDMMFQL LRGLDFLHSH RVVHRDLKPQ NILVTSSGQI DATA SEQUENCE KLADFGLARI YSFQMALTSV VVTLWYRAPE VLLQSSYATP VDLWSVGCIF DATA SEQUENCE AEMFRRKPLF RGSSDVDQLG KILDVIGLPG EEDWPXXXXX XXQAFHSKSA DATA SEQUENCE QPIEKFVTDI DELGKDLLLK CLTFNPAKRI SAYSALSHPY F 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.452 176.300 0.253 0.000 2.045 10 D CA 0.000 54.088 54.000 0.146 0.000 0.868 10 D CB 0.000 40.847 40.800 0.078 0.000 0.688 11 Q N -1.007 118.945 119.800 0.253 0.000 1.967 11 Q HA 0.318 4.658 4.340 -0.000 0.000 0.202 11 Q C 2.306 178.383 176.000 0.129 0.000 0.985 11 Q CA 3.510 59.409 55.803 0.159 0.000 0.839 11 Q CB -1.378 27.428 28.738 0.114 0.000 0.906 11 Q HN 1.852 nan 8.270 nan 0.000 0.423 12 Q N -0.571 119.276 119.800 0.078 0.000 3.008 12 Q HA 0.589 4.929 4.340 -0.000 0.000 0.307 12 Q C -1.128 174.631 176.000 -0.402 0.000 1.273 12 Q CA -0.634 55.082 55.803 -0.144 0.000 1.091 12 Q CB -0.464 28.136 28.738 -0.230 0.000 1.393 12 Q HN 0.698 nan 8.270 nan 0.000 0.521 13 Y N -1.256 119.065 120.300 0.035 0.000 2.401 13 Y HA 0.581 5.131 4.550 -0.000 0.000 0.330 13 Y C 0.148 176.076 175.900 0.048 0.000 1.071 13 Y CA -0.803 57.328 58.100 0.052 0.000 1.049 13 Y CB 2.178 40.682 38.460 0.074 0.000 1.239 13 Y HN 0.414 nan 8.280 nan 0.000 0.437 14 E N 1.036 121.342 120.200 0.177 0.000 2.185 14 E HA 0.658 5.008 4.350 -0.000 0.000 0.261 14 E C -0.712 175.963 176.600 0.125 0.000 0.879 14 E CA -0.357 56.112 56.400 0.115 0.000 0.756 14 E CB 0.465 30.206 29.700 0.068 0.000 1.152 14 E HN 1.091 nan 8.360 nan 0.000 0.416 15 C N 2.892 122.241 119.300 0.082 0.000 2.289 15 C HA 0.817 5.277 4.460 -0.000 0.000 0.340 15 C C 1.379 176.367 174.990 -0.003 0.000 1.152 15 C CA 0.113 59.164 59.018 0.056 0.000 1.650 15 C CB -1.412 26.322 27.740 -0.010 0.000 2.203 15 C HN 1.218 nan 8.230 nan 0.000 0.511 25 G N 0.311 109.041 108.800 -0.117 0.000 2.352 25 G HA2 0.513 4.473 3.960 -0.000 0.000 0.302 25 G HA3 0.513 4.473 3.960 -0.000 0.000 0.302 25 G C -1.729 173.028 174.900 -0.239 0.000 1.370 25 G CA -0.363 44.685 45.100 -0.086 0.000 0.918 25 G HN 0.510 nan 8.290 nan 0.000 0.610 26 K N -0.596 119.639 120.400 -0.275 0.000 2.130 26 K HA 0.782 5.102 4.320 -0.000 0.000 0.268 26 K C 0.154 176.362 176.600 -0.654 0.000 0.983 26 K CA -0.290 55.644 56.287 -0.590 0.000 0.893 26 K CB 1.772 33.672 32.500 -0.999 0.000 1.066 26 K HN 1.507 nan 8.250 nan 0.000 0.450 27 V N 3.935 123.493 119.914 -0.593 0.000 2.222 27 V HA 0.278 4.398 4.120 -0.000 0.000 0.253 27 V C -0.916 174.995 176.094 -0.305 0.000 1.210 27 V CA -0.595 61.483 62.300 -0.369 0.000 1.079 27 V CB -1.451 30.206 31.823 -0.276 0.000 1.265 27 V HN 0.661 nan 8.190 nan 0.000 0.494 28 F N 2.705 122.661 119.950 0.009 0.000 2.421 28 F HA 0.516 5.043 4.527 -0.000 0.000 0.358 28 F C 0.882 176.729 175.800 0.077 0.000 1.115 28 F CA -0.834 57.189 58.000 0.038 0.000 1.160 28 F CB 0.493 39.521 39.000 0.047 0.000 1.123 28 F HN 0.386 nan 8.300 nan 0.000 0.508 29 K N 2.028 122.597 120.400 0.283 0.000 2.350 29 K HA 0.769 5.089 4.320 -0.000 0.000 0.279 29 K C -0.249 176.501 176.600 0.249 0.000 1.027 29 K CA 0.127 56.583 56.287 0.282 0.000 0.969 29 K CB 0.352 33.028 32.500 0.293 0.000 0.954 29 K HN 0.965 nan 8.250 nan 0.000 0.474 30 A N 0.326 123.317 122.820 0.286 0.000 2.569 30 A HA 0.953 5.273 4.320 -0.000 0.000 0.290 30 A C -0.165 177.624 177.584 0.341 0.000 1.136 30 A CA -0.256 51.946 52.037 0.275 0.000 0.710 30 A CB 1.121 20.290 19.000 0.281 0.000 1.303 30 A HN 1.649 nan 8.150 nan 0.000 0.413 31 R N -0.063 120.608 120.500 0.284 0.000 2.393 31 R HA 0.663 5.003 4.340 -0.000 0.000 0.315 31 R C -0.279 176.081 176.300 0.101 0.000 0.952 31 R CA 0.245 56.476 56.100 0.218 0.000 0.842 31 R CB -0.257 30.150 30.300 0.178 0.000 1.163 31 R HN 1.773 nan 8.270 nan 0.000 0.450 32 D N 0.953 121.369 120.400 0.028 0.000 2.350 32 D HA 0.550 5.190 4.640 -0.000 0.000 0.249 32 D C 1.804 177.984 176.300 -0.200 0.000 1.119 32 D CA 0.155 54.060 54.000 -0.158 0.000 0.886 32 D CB 1.188 41.888 40.800 -0.167 0.000 1.195 32 D HN 1.267 nan 8.370 nan 0.000 0.437 33 L N 1.449 122.510 121.223 -0.269 0.000 2.017 33 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 33 L C 2.539 179.309 176.870 -0.165 0.000 1.073 33 L CA 2.626 57.354 54.840 -0.186 0.000 0.745 33 L CB -1.337 40.613 42.059 -0.180 0.000 0.894 33 L HN 0.760 nan 8.230 nan 0.000 0.432 34 K N 0.594 120.877 120.400 -0.195 0.000 1.970 34 K HA -0.157 4.163 4.320 -0.000 0.000 0.225 34 K C 1.382 177.900 176.600 -0.137 0.000 1.045 34 K CA 1.305 57.501 56.287 -0.151 0.000 1.002 34 K CB -0.777 31.629 32.500 -0.156 0.000 0.743 34 K HN 0.759 nan 8.250 nan 0.000 0.445 35 N N -0.025 118.584 118.700 -0.152 0.000 2.239 35 N HA -0.012 4.728 4.740 -0.000 0.000 0.225 35 N C 0.593 176.019 175.510 -0.140 0.000 1.283 35 N CA 0.687 53.652 53.050 -0.142 0.000 0.868 35 N CB -0.508 37.882 38.487 -0.161 0.000 1.098 35 N HN 0.441 nan 8.380 nan 0.000 0.436 36 G N -0.798 107.924 108.800 -0.131 0.000 2.726 36 G HA2 0.520 4.480 3.960 -0.000 0.000 0.283 36 G HA3 0.520 4.480 3.960 -0.000 0.000 0.283 36 G C 1.454 176.240 174.900 -0.191 0.000 0.689 36 G CA 0.772 45.791 45.100 -0.134 0.000 2.087 36 G HN 2.077 nan 8.290 nan 0.000 0.546 37 G N 0.019 108.706 108.800 -0.188 0.000 2.225 37 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.272 37 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.272 37 G C 0.963 175.598 174.900 -0.442 0.000 0.996 37 G CA 1.165 46.119 45.100 -0.244 0.000 0.710 37 G HN 1.414 nan 8.290 nan 0.000 0.522 38 R N -1.044 119.238 120.500 -0.363 0.000 2.829 38 R HA 0.401 4.741 4.340 -0.000 0.000 0.267 38 R C 0.091 176.179 176.300 -0.353 0.000 0.985 38 R CA 0.979 56.843 56.100 -0.393 0.000 1.128 38 R CB -0.233 29.962 30.300 -0.174 0.000 1.010 38 R HN 0.646 nan 8.270 nan 0.000 0.449 39 F N 0.089 120.070 119.950 0.051 0.000 2.308 39 F HA 0.496 5.023 4.527 -0.000 0.000 0.370 39 F C 0.874 176.818 175.800 0.240 0.000 1.100 39 F CA -1.316 56.722 58.000 0.064 0.000 1.108 39 F CB 1.103 40.013 39.000 -0.150 0.000 1.293 39 F HN 0.607 nan 8.300 nan 0.000 0.478 40 V N 3.024 123.200 119.914 0.438 0.000 2.288 40 V HA 0.757 4.877 4.120 -0.000 0.000 0.266 40 V C 0.551 176.923 176.094 0.463 0.000 1.048 40 V CA -1.105 61.495 62.300 0.500 0.000 0.842 40 V CB 0.294 32.393 31.823 0.461 0.000 1.064 40 V HN 0.791 nan 8.190 nan 0.000 0.472 41 A N 6.099 129.192 122.820 0.455 0.000 2.548 41 A HA 0.560 4.880 4.320 -0.000 0.000 0.247 41 A C 0.069 177.825 177.584 0.286 0.000 1.067 41 A CA 0.221 52.456 52.037 0.331 0.000 0.757 41 A CB -0.215 18.891 19.000 0.176 0.000 0.996 41 A HN 0.933 nan 8.150 nan 0.000 0.504 42 L N 2.834 124.201 121.223 0.240 0.000 2.295 42 L HA 0.440 4.780 4.340 -0.000 0.000 0.285 42 L C 0.657 177.613 176.870 0.143 0.000 1.035 42 L CA -0.302 54.665 54.840 0.212 0.000 0.806 42 L CB 1.549 43.731 42.059 0.206 0.000 1.214 42 L HN 0.809 nan 8.230 nan 0.000 0.426 43 K N 3.378 123.878 120.400 0.166 0.000 2.606 43 K HA 0.340 4.660 4.320 -0.000 0.000 0.196 43 K C -0.032 176.663 176.600 0.159 0.000 1.048 43 K CA -0.508 55.843 56.287 0.107 0.000 1.017 43 K CB 0.569 33.150 32.500 0.135 0.000 1.413 43 K HN 0.682 nan 8.250 nan 0.000 0.568 44 R N 2.139 122.715 120.500 0.126 0.000 2.474 44 R HA 0.144 4.484 4.340 -0.000 0.000 0.339 44 R C -0.249 176.145 176.300 0.157 0.000 1.033 44 R CA 0.086 56.269 56.100 0.139 0.000 0.997 44 R CB -0.702 29.693 30.300 0.157 0.000 0.963 44 R HN 0.261 nan 8.270 nan 0.000 0.438 45 V N 2.316 122.347 119.914 0.195 0.000 2.583 45 V HA 0.639 4.759 4.120 -0.000 0.000 0.287 45 V C 1.197 177.392 176.094 0.167 0.000 1.051 45 V CA -0.173 62.285 62.300 0.263 0.000 1.010 45 V CB 1.207 33.150 31.823 0.201 0.000 0.988 45 V HN 1.053 nan 8.190 nan 0.000 0.478 46 R N 3.456 124.068 120.500 0.187 0.000 2.297 46 R HA 0.670 5.010 4.340 -0.000 0.000 0.308 46 R C -0.621 175.720 176.300 0.068 0.000 1.029 46 R CA -0.438 55.731 56.100 0.115 0.000 0.929 46 R CB 1.070 31.441 30.300 0.120 0.000 1.046 46 R HN 0.750 nan 8.270 nan 0.000 0.461 47 V N 3.231 123.173 119.914 0.047 0.000 2.250 47 V HA 0.251 4.371 4.120 -0.000 0.000 0.268 47 V C 0.047 176.155 176.094 0.024 0.000 1.043 47 V CA -0.872 61.441 62.300 0.023 0.000 0.814 47 V CB 0.587 32.420 31.823 0.015 0.000 1.072 47 V HN 0.931 nan 8.190 nan 0.000 0.451 48 Q N 2.114 121.929 119.800 0.025 0.000 2.239 48 Q HA 0.049 4.389 4.340 -0.000 0.000 0.286 48 Q C 0.913 176.923 176.000 0.016 0.000 1.102 48 Q CA 0.316 56.133 55.803 0.023 0.000 0.936 48 Q CB 0.532 29.284 28.738 0.023 0.000 1.127 48 Q HN 0.871 nan 8.270 nan 0.000 0.380 49 T N 0.459 115.023 114.554 0.016 0.000 4.750 49 T HA 0.111 4.461 4.350 -0.000 0.000 0.216 49 T C 1.011 175.716 174.700 0.010 0.000 0.791 49 T CA -0.138 61.969 62.100 0.012 0.000 1.057 49 T CB -0.196 68.680 68.868 0.014 0.000 1.433 49 T HN 0.636 nan 8.240 nan 0.000 1.019 50 G N 1.128 109.932 108.800 0.008 0.000 2.542 50 G HA2 0.480 4.440 3.960 -0.000 0.000 0.211 50 G HA3 0.480 4.440 3.960 -0.000 0.000 0.211 50 G C 0.518 175.420 174.900 0.003 0.000 1.702 50 G CA 0.199 45.302 45.100 0.006 0.000 0.935 50 G HN 0.850 nan 8.290 nan 0.000 0.509 51 E N -0.508 119.692 120.200 0.001 0.000 3.423 51 E HA 0.483 4.833 4.350 -0.000 0.000 0.289 51 E C -0.084 176.513 176.600 -0.004 0.000 1.111 51 E CA -0.248 56.151 56.400 -0.001 0.000 1.182 51 E CB -0.258 29.441 29.700 -0.001 0.000 1.283 51 E HN 0.231 nan 8.360 nan 0.000 0.392 52 E N -0.769 119.428 120.200 -0.005 0.000 2.671 52 E HA 0.323 4.673 4.350 -0.000 0.000 0.204 52 E C 1.016 177.609 176.600 -0.011 0.000 0.940 52 E CA 0.560 56.954 56.400 -0.009 0.000 1.328 52 E CB 1.017 30.711 29.700 -0.011 0.000 1.214 52 E HN 1.409 nan 8.360 nan 0.000 0.624 53 G N 2.435 111.230 108.800 -0.008 0.000 2.645 53 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 53 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 53 G C 0.222 175.115 174.900 -0.013 0.000 1.322 53 G CA -0.092 45.003 45.100 -0.008 0.000 0.898 53 G HN 0.014 nan 8.290 nan 0.000 0.573 54 M N 0.876 120.467 119.600 -0.014 0.000 2.226 54 M HA 0.125 4.605 4.480 -0.000 0.000 0.352 54 M C -1.660 174.618 176.300 -0.036 0.000 1.226 54 M CA -0.946 54.341 55.300 -0.021 0.000 0.943 54 M CB -1.254 31.335 32.600 -0.019 0.000 1.805 54 M HN 0.313 nan 8.290 nan 0.000 0.465 55 P HA -0.040 nan 4.420 nan 0.000 0.263 55 P C 1.159 178.410 177.300 -0.081 0.000 1.175 55 P CA 0.080 63.126 63.100 -0.090 0.000 0.761 55 P CB 0.339 31.941 31.700 -0.164 0.000 0.794 56 L N 2.876 124.057 121.223 -0.070 0.000 2.081 56 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 56 L C 2.085 178.923 176.870 -0.053 0.000 1.080 56 L CA 2.318 57.127 54.840 -0.050 0.000 0.754 56 L CB -0.469 41.567 42.059 -0.038 0.000 0.893 56 L HN 0.379 nan 8.230 nan 0.000 0.433 57 S N -1.579 114.069 115.700 -0.086 0.000 2.388 57 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 57 S C 1.850 176.417 174.600 -0.055 0.000 1.034 57 S CA 1.414 59.572 58.200 -0.069 0.000 0.963 57 S CB -0.266 62.877 63.200 -0.095 0.000 0.827 57 S HN 0.548 nan 8.310 nan 0.000 0.481 58 T N 1.546 116.032 114.554 -0.113 0.000 3.118 58 T HA 0.072 4.422 4.350 -0.000 0.000 0.269 58 T C 1.246 175.938 174.700 -0.012 0.000 1.166 58 T CA 0.883 62.951 62.100 -0.053 0.000 1.073 58 T CB -0.362 68.453 68.868 -0.088 0.000 0.884 58 T HN 0.388 nan 8.240 nan 0.000 0.550 59 I N -0.435 120.124 120.570 -0.018 0.000 2.726 59 I HA 0.055 4.225 4.170 -0.000 0.000 0.243 59 I C 2.531 178.650 176.117 0.004 0.000 1.082 59 I CA 0.179 61.473 61.300 -0.011 0.000 1.447 59 I CB -0.053 37.935 38.000 -0.019 0.000 1.250 59 I HN -0.030 nan 8.210 nan 0.000 0.453 60 R N 0.786 121.293 120.500 0.012 0.000 2.133 60 R HA -0.268 4.072 4.340 -0.000 0.000 0.247 60 R C 2.073 178.412 176.300 0.065 0.000 1.151 60 R CA 1.844 57.964 56.100 0.033 0.000 0.971 60 R CB -0.555 29.771 30.300 0.044 0.000 0.866 60 R HN 0.474 nan 8.270 nan 0.000 0.447 61 E N 0.707 120.959 120.200 0.088 0.000 2.023 61 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 61 E C 1.934 178.579 176.600 0.076 0.000 1.003 61 E CA 1.727 58.219 56.400 0.154 0.000 0.809 61 E CB 0.108 29.917 29.700 0.181 0.000 0.755 61 E HN 0.128 nan 8.360 nan 0.000 0.449 62 V N 1.164 121.090 119.914 0.020 0.000 2.548 62 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 62 V C 2.400 178.472 176.094 -0.037 0.000 1.055 62 V CA 1.442 63.715 62.300 -0.045 0.000 1.065 62 V CB -0.644 31.148 31.823 -0.052 0.000 0.681 62 V HN 0.438 nan 8.190 nan 0.000 0.462 63 A N 0.321 123.132 122.820 -0.015 0.000 1.859 63 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 63 A C 2.383 179.966 177.584 -0.000 0.000 1.198 63 A CA 2.496 54.522 52.037 -0.018 0.000 0.629 63 A CB -0.885 18.102 19.000 -0.021 0.000 0.830 63 A HN 0.336 nan 8.150 nan 0.000 0.446 64 V N 0.155 120.073 119.914 0.006 0.000 2.407 64 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 64 V C 2.550 178.613 176.094 -0.051 0.000 1.055 64 V CA 1.835 64.144 62.300 0.015 0.000 1.049 64 V CB -0.794 31.034 31.823 0.008 0.000 0.662 64 V HN 0.536 nan 8.190 nan 0.000 0.455 65 L N -0.728 120.411 121.223 -0.140 0.000 2.027 65 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 65 L C 2.865 179.702 176.870 -0.055 0.000 1.074 65 L CA 1.264 55.992 54.840 -0.187 0.000 0.745 65 L CB -0.625 41.295 42.059 -0.232 0.000 0.898 65 L HN 0.216 nan 8.230 nan 0.000 0.433 66 R N -0.802 119.685 120.500 -0.022 0.000 2.120 66 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 66 R C 2.048 178.409 176.300 0.103 0.000 1.123 66 R CA 1.147 57.260 56.100 0.020 0.000 0.975 66 R CB -1.030 29.275 30.300 0.008 0.000 0.866 66 R HN 0.567 nan 8.270 nan 0.000 0.446 67 H N 0.112 119.185 119.070 0.005 0.000 2.326 67 H HA 0.061 4.617 4.556 -0.000 0.000 0.301 67 H C 1.411 176.817 175.328 0.129 0.000 1.081 67 H CA 1.024 57.097 56.048 0.042 0.000 1.334 67 H CB 0.275 30.055 29.762 0.030 0.000 1.385 67 H HN 0.056 nan 8.280 nan 0.000 0.504 68 L N 1.322 122.658 121.223 0.188 0.000 2.607 68 L HA 0.020 4.360 4.340 -0.000 0.000 0.228 68 L C 2.221 179.312 176.870 0.369 0.000 1.123 68 L CA 0.141 55.195 54.840 0.357 0.000 0.890 68 L CB -0.053 42.217 42.059 0.351 0.000 1.103 68 L HN 0.449 nan 8.230 nan 0.000 0.468 69 E N 0.669 120.965 120.200 0.159 0.000 2.209 69 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 69 E C 1.841 178.471 176.600 0.051 0.000 0.993 69 E CA 1.862 58.316 56.400 0.089 0.000 0.819 69 E CB -0.338 29.381 29.700 0.031 0.000 0.745 69 E HN 0.479 nan 8.360 nan 0.000 0.477 70 T N -1.672 112.857 114.554 -0.043 0.000 2.962 70 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 70 T C 1.406 175.959 174.700 -0.246 0.000 1.088 70 T CA 0.750 62.733 62.100 -0.195 0.000 1.127 70 T CB -0.493 68.165 68.868 -0.350 0.000 0.883 70 T HN 0.201 nan 8.240 nan 0.000 0.493 71 F N 1.765 121.754 119.950 0.064 0.000 2.558 71 F HA 0.278 4.805 4.527 -0.000 0.000 0.298 71 F C 1.158 176.939 175.800 -0.031 0.000 1.119 71 F CA 0.048 58.082 58.000 0.056 0.000 1.451 71 F CB -0.652 38.459 39.000 0.185 0.000 1.091 71 F HN 0.226 nan 8.300 nan 0.000 0.563 72 E N 0.018 120.287 120.200 0.116 0.000 2.269 72 E HA -0.299 4.051 4.350 -0.000 0.000 0.223 72 E C 0.045 176.620 176.600 -0.043 0.000 1.244 72 E CA 0.085 56.503 56.400 0.029 0.000 0.713 72 E CB -1.892 27.810 29.700 0.004 0.000 1.178 72 E HN 0.379 nan 8.360 nan 0.000 0.370 73 H N 0.100 119.039 119.070 -0.217 0.000 3.004 73 H HA 0.020 4.576 4.556 -0.000 0.000 0.316 73 H C -1.500 173.662 175.328 -0.278 0.000 1.014 73 H CA -1.469 54.310 56.048 -0.447 0.000 1.454 73 H CB 0.988 30.051 29.762 -1.166 0.000 1.472 73 H HN -0.039 nan 8.280 nan 0.000 0.571 74 P HA -0.186 nan 4.420 nan 0.000 0.215 74 P C 0.709 178.034 177.300 0.042 0.000 1.163 74 P CA 1.399 64.440 63.100 -0.098 0.000 0.894 74 P CB 0.327 31.911 31.700 -0.193 0.000 0.791 75 N N -0.679 118.145 118.700 0.207 0.000 2.485 75 N HA 0.044 4.784 4.740 -0.000 0.000 0.199 75 N C -0.308 175.213 175.510 0.018 0.000 1.236 75 N CA 0.437 53.536 53.050 0.081 0.000 0.852 75 N CB 0.022 38.535 38.487 0.044 0.000 1.018 75 N HN 0.103 nan 8.380 nan 0.000 0.457 76 V N 0.436 120.383 119.914 0.055 0.000 2.656 76 V HA 0.224 4.344 4.120 -0.000 0.000 0.307 76 V C 0.429 176.582 176.094 0.098 0.000 1.051 76 V CA -1.074 61.283 62.300 0.095 0.000 0.893 76 V CB 2.713 34.589 31.823 0.088 0.000 0.999 76 V HN -0.139 nan 8.190 nan 0.000 0.426 77 V N 4.766 124.783 119.914 0.171 0.000 3.287 77 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 77 V C 0.656 176.787 176.094 0.060 0.000 1.103 77 V CA 0.518 62.902 62.300 0.140 0.000 1.159 77 V CB 1.268 33.248 31.823 0.261 0.000 1.036 77 V HN 1.175 nan 8.190 nan 0.000 0.487 78 R N 5.301 125.777 120.500 -0.041 0.000 2.360 78 R HA 0.689 5.029 4.340 -0.000 0.000 0.318 78 R C -0.887 175.160 176.300 -0.422 0.000 0.950 78 R CA -0.365 55.605 56.100 -0.216 0.000 0.837 78 R CB 1.050 31.185 30.300 -0.276 0.000 1.165 78 R HN 0.978 nan 8.270 nan 0.000 0.458 79 L N 2.222 123.222 121.223 -0.371 0.000 2.349 79 L HA 0.612 4.952 4.340 -0.000 0.000 0.275 79 L C -0.119 176.574 176.870 -0.296 0.000 1.115 79 L CA -0.121 54.426 54.840 -0.489 0.000 0.820 79 L CB 0.732 42.490 42.059 -0.502 0.000 1.135 79 L HN 0.656 nan 8.230 nan 0.000 0.445 80 F N 1.308 121.222 119.950 -0.060 0.000 2.514 80 F HA 0.377 4.904 4.527 -0.000 0.000 0.281 80 F C 0.708 176.509 175.800 0.002 0.000 1.060 80 F CA -0.120 57.888 58.000 0.012 0.000 1.397 80 F CB 0.131 39.185 39.000 0.089 0.000 1.129 80 F HN 0.497 nan 8.300 nan 0.000 0.620 81 D N -1.813 118.690 120.400 0.171 0.000 2.692 81 D HA 0.394 5.034 4.640 -0.000 0.000 0.290 81 D C -1.464 174.848 176.300 0.019 0.000 1.281 81 D CA -0.099 53.957 54.000 0.093 0.000 0.804 81 D CB 2.600 43.481 40.800 0.135 0.000 1.331 81 D HN -0.326 nan 8.370 nan 0.000 0.432 82 V N 2.052 121.974 119.914 0.013 0.000 2.465 82 V HA 0.260 4.380 4.120 -0.000 0.000 0.263 82 V C 1.809 177.907 176.094 0.005 0.000 0.981 82 V CA -0.411 61.889 62.300 0.001 0.000 0.838 82 V CB 0.493 32.313 31.823 -0.005 0.000 1.068 82 V HN 0.997 nan 8.190 nan 0.000 0.458 83 C N 2.951 122.241 119.300 -0.016 0.000 2.299 83 C HA -0.073 4.387 4.460 -0.000 0.000 0.274 83 C C 1.696 176.693 174.990 0.011 0.000 1.152 83 C CA 2.239 61.248 59.018 -0.014 0.000 1.787 83 C CB -0.911 26.788 27.740 -0.069 0.000 1.958 83 C HN 1.469 nan 8.230 nan 0.000 0.424 84 T N -2.742 111.820 114.554 0.013 0.000 0.877 84 T HA 0.115 4.465 4.350 -0.000 0.000 0.737 84 T C -0.639 174.075 174.700 0.024 0.000 0.986 84 T CA 0.429 62.541 62.100 0.020 0.000 3.897 84 T CB -1.941 66.937 68.868 0.018 0.000 2.204 84 T HN 2.019 nan 8.240 nan 0.000 0.386 85 V N 4.376 124.306 119.914 0.027 0.000 2.376 85 V HA 0.528 4.648 4.120 -0.000 0.000 0.287 85 V C 0.799 176.910 176.094 0.027 0.000 1.015 85 V CA -0.742 61.576 62.300 0.030 0.000 0.834 85 V CB 1.925 33.769 31.823 0.036 0.000 1.001 85 V HN 1.065 nan 8.190 nan 0.000 0.428 86 S N 4.217 119.932 115.700 0.024 0.000 2.533 86 S HA 0.607 5.077 4.470 -0.000 0.000 0.282 86 S C 0.577 175.190 174.600 0.022 0.000 1.304 86 S CA -0.277 57.936 58.200 0.021 0.000 1.063 86 S CB 0.563 63.773 63.200 0.018 0.000 0.881 86 S HN 0.947 nan 8.310 nan 0.000 0.493 87 R N 0.680 121.193 120.500 0.021 0.000 2.480 87 R HA 0.727 5.067 4.340 -0.000 0.000 0.306 87 R C 0.869 177.179 176.300 0.018 0.000 0.958 87 R CA -0.150 55.962 56.100 0.021 0.000 0.861 87 R CB -0.511 29.803 30.300 0.023 0.000 1.171 87 R HN 0.846 nan 8.270 nan 0.000 0.445 88 T N -0.442 114.122 114.554 0.016 0.000 2.985 88 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 88 T C 1.343 176.052 174.700 0.014 0.000 1.076 88 T CA 1.594 63.702 62.100 0.014 0.000 1.135 88 T CB -0.067 68.809 68.868 0.013 0.000 0.890 88 T HN 0.690 nan 8.240 nan 0.000 0.480 89 D N 1.149 121.558 120.400 0.016 0.000 2.074 89 D HA 0.167 4.807 4.640 -0.000 0.000 0.221 89 D C 1.792 178.101 176.300 0.016 0.000 0.972 89 D CA 1.380 55.389 54.000 0.015 0.000 0.901 89 D CB -0.227 40.583 40.800 0.017 0.000 1.047 89 D HN 0.547 nan 8.370 nan 0.000 0.453 90 R N 1.419 121.930 120.500 0.019 0.000 2.603 90 R HA 0.277 4.617 4.340 -0.000 0.000 0.225 90 R C 0.655 176.967 176.300 0.021 0.000 1.300 90 R CA -0.310 55.802 56.100 0.020 0.000 1.075 90 R CB -1.062 29.252 30.300 0.023 0.000 1.663 90 R HN 0.466 nan 8.270 nan 0.000 0.546 91 E N -0.375 119.839 120.200 0.023 0.000 2.409 91 E HA 0.399 4.749 4.350 -0.000 0.000 0.257 91 E C 0.364 176.979 176.600 0.026 0.000 1.150 91 E CA 0.150 56.563 56.400 0.023 0.000 0.942 91 E CB 0.156 29.871 29.700 0.025 0.000 0.979 91 E HN 0.884 nan 8.360 nan 0.000 0.447 92 T N -0.283 114.286 114.554 0.025 0.000 2.828 92 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 92 T C 0.132 174.852 174.700 0.033 0.000 1.019 92 T CA 0.095 62.211 62.100 0.027 0.000 1.031 92 T CB 0.505 69.386 68.868 0.023 0.000 1.001 92 T HN 0.686 nan 8.240 nan 0.000 0.531 93 K N 1.198 121.620 120.400 0.037 0.000 2.426 93 K HA 0.788 5.108 4.320 -0.000 0.000 0.251 93 K C -1.187 175.440 176.600 0.046 0.000 0.941 93 K CA -0.700 55.615 56.287 0.047 0.000 0.808 93 K CB 1.287 33.820 32.500 0.054 0.000 1.265 93 K HN 0.690 nan 8.250 nan 0.000 0.432 94 L N 1.888 123.145 121.223 0.057 0.000 2.307 94 L HA 0.753 5.093 4.340 -0.000 0.000 0.284 94 L C 0.685 177.594 176.870 0.066 0.000 1.023 94 L CA -0.723 54.151 54.840 0.056 0.000 0.810 94 L CB 2.039 44.136 42.059 0.063 0.000 1.231 94 L HN 1.076 nan 8.230 nan 0.000 0.423 95 T N 3.533 118.110 114.554 0.038 0.000 2.977 95 T HA 0.457 4.807 4.350 -0.000 0.000 0.346 95 T C -0.674 174.044 174.700 0.030 0.000 1.140 95 T CA -0.447 61.665 62.100 0.020 0.000 1.040 95 T CB 0.356 69.183 68.868 -0.069 0.000 1.046 95 T HN 0.255 nan 8.240 nan 0.000 0.494 96 L N 5.419 126.712 121.223 0.117 0.000 2.259 96 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 96 L C 0.092 177.143 176.870 0.302 0.000 1.051 96 L CA -0.831 54.111 54.840 0.171 0.000 0.824 96 L CB 0.927 43.148 42.059 0.270 0.000 1.206 96 L HN 0.489 nan 8.230 nan 0.000 0.429 97 V N 4.093 124.131 119.914 0.207 0.000 2.398 97 V HA 0.625 4.745 4.120 -0.000 0.000 0.286 97 V C -0.443 175.884 176.094 0.388 0.000 1.026 97 V CA -0.230 62.284 62.300 0.357 0.000 0.868 97 V CB 0.974 32.950 31.823 0.253 0.000 0.982 97 V HN 0.553 nan 8.190 nan 0.000 0.443 98 F N 3.175 123.196 119.950 0.118 0.000 2.695 98 F HA 0.627 5.154 4.527 -0.000 0.000 0.392 98 F C 0.655 176.392 175.800 -0.104 0.000 1.209 98 F CA -1.032 56.922 58.000 -0.078 0.000 1.138 98 F CB 0.549 39.520 39.000 -0.048 0.000 1.557 98 F HN 0.736 nan 8.300 nan 0.000 0.496 99 E N 0.170 120.330 120.200 -0.067 0.000 2.266 99 E HA 0.151 4.501 4.350 -0.000 0.000 0.277 99 E C -0.890 175.855 176.600 0.242 0.000 1.018 99 E CA -0.602 55.853 56.400 0.092 0.000 0.840 99 E CB 1.236 30.887 29.700 -0.081 0.000 1.082 99 E HN 0.510 nan 8.360 nan 0.000 0.395 100 H N 2.982 122.215 119.070 0.271 0.000 2.610 100 H HA 0.317 4.873 4.556 -0.000 0.000 0.336 100 H C -1.169 174.241 175.328 0.137 0.000 1.087 100 H CA -0.334 55.831 56.048 0.196 0.000 1.405 100 H CB 1.064 30.979 29.762 0.256 0.000 1.460 100 H HN 0.367 nan 8.280 nan 0.000 0.538 101 V N 5.390 125.062 119.914 -0.404 0.000 2.823 101 V HA 0.060 4.180 4.120 -0.000 0.000 0.312 101 V C 0.994 176.886 176.094 -0.336 0.000 1.072 101 V CA -0.885 61.315 62.300 -0.168 0.000 0.937 101 V CB 2.075 33.822 31.823 -0.126 0.000 1.013 101 V HN 0.812 nan 8.190 nan 0.000 0.430 102 D N 1.872 122.273 120.400 0.001 0.000 2.088 102 D HA -0.035 4.605 4.640 -0.000 0.000 0.191 102 D C 0.805 177.096 176.300 -0.016 0.000 0.992 102 D CA 2.190 56.231 54.000 0.068 0.000 0.831 102 D CB 0.360 41.213 40.800 0.088 0.000 0.973 102 D HN 0.812 nan 8.370 nan 0.000 0.447 103 Q N 1.226 121.011 119.800 -0.026 0.000 2.389 103 Q HA 0.380 4.720 4.340 -0.000 0.000 0.277 103 Q C -0.960 175.019 176.000 -0.036 0.000 1.082 103 Q CA -0.925 54.870 55.803 -0.014 0.000 0.810 103 Q CB 1.343 30.112 28.738 0.051 0.000 1.374 103 Q HN 0.220 nan 8.270 nan 0.000 0.422 104 D N 0.885 121.265 120.400 -0.034 0.000 2.339 104 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 104 D C 1.064 177.366 176.300 0.004 0.000 1.115 104 D CA -0.721 53.254 54.000 -0.042 0.000 0.917 104 D CB 1.296 42.065 40.800 -0.051 0.000 1.192 104 D HN 0.542 nan 8.370 nan 0.000 0.428 105 L N 1.647 122.862 121.223 -0.013 0.000 2.357 105 L HA -0.205 4.135 4.340 -0.000 0.000 0.220 105 L C 1.774 178.698 176.870 0.090 0.000 1.123 105 L CA 1.905 56.769 54.840 0.041 0.000 0.782 105 L CB -0.909 41.145 42.059 -0.008 0.000 0.910 105 L HN 0.548 nan 8.230 nan 0.000 0.442 106 T N -1.553 113.030 114.554 0.048 0.000 2.643 106 T HA -0.137 4.213 4.350 -0.000 0.000 0.256 106 T C 1.710 176.444 174.700 0.057 0.000 1.061 106 T CA 1.830 63.958 62.100 0.046 0.000 1.163 106 T CB -0.357 68.530 68.868 0.031 0.000 0.865 106 T HN 0.369 nan 8.240 nan 0.000 0.407 107 T N 1.255 115.841 114.554 0.053 0.000 2.620 107 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 107 T C 1.629 176.381 174.700 0.086 0.000 1.044 107 T CA 2.008 64.141 62.100 0.054 0.000 1.161 107 T CB -0.703 68.194 68.868 0.049 0.000 0.862 107 T HN 0.432 nan 8.240 nan 0.000 0.438 108 Y N 1.665 121.958 120.300 -0.012 0.000 2.132 108 Y HA -0.227 4.323 4.550 -0.000 0.000 0.280 108 Y C 1.972 177.870 175.900 -0.003 0.000 1.193 108 Y CA 1.379 59.475 58.100 -0.006 0.000 1.157 108 Y CB -0.598 37.857 38.460 -0.008 0.000 0.966 108 Y HN 0.248 nan 8.280 nan 0.000 0.511 109 L N -0.886 120.291 121.223 -0.077 0.000 2.131 109 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 109 L C 2.226 179.023 176.870 -0.121 0.000 1.087 109 L CA 1.341 56.080 54.840 -0.169 0.000 0.767 109 L CB -0.664 41.364 42.059 -0.052 0.000 0.917 109 L HN 0.093 nan 8.230 nan 0.000 0.441 110 D N 1.221 121.586 120.400 -0.058 0.000 2.178 110 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 110 D C 1.927 178.194 176.300 -0.054 0.000 0.980 110 D CA 1.738 55.712 54.000 -0.043 0.000 0.842 110 D CB 0.310 41.101 40.800 -0.015 0.000 0.948 110 D HN 0.202 nan 8.370 nan 0.000 0.472 111 K N -0.251 120.109 120.400 -0.066 0.000 2.373 111 K HA 0.318 4.638 4.320 -0.000 0.000 0.202 111 K C 0.509 177.041 176.600 -0.113 0.000 1.025 111 K CA 0.197 56.447 56.287 -0.061 0.000 1.115 111 K CB -0.114 32.374 32.500 -0.020 0.000 0.858 111 K HN 0.108 nan 8.250 nan 0.000 0.525 112 V N 2.826 122.612 119.914 -0.213 0.000 2.488 112 V HA 0.321 4.441 4.120 -0.000 0.000 0.277 112 V C -2.527 173.469 176.094 -0.162 0.000 1.046 112 V CA -2.255 59.871 62.300 -0.291 0.000 0.986 112 V CB 1.174 32.647 31.823 -0.584 0.000 0.989 112 V HN 0.373 nan 8.190 nan 0.000 0.475 113 P HA 0.022 nan 4.420 nan 0.000 0.270 113 P C -0.611 176.652 177.300 -0.060 0.000 1.216 113 P CA 0.164 63.227 63.100 -0.062 0.000 0.788 113 P CB 0.301 31.978 31.700 -0.038 0.000 0.883 114 E N 1.923 122.098 120.200 -0.041 0.000 2.313 114 E HA 0.181 4.531 4.350 -0.000 0.000 0.276 114 E C -1.714 174.872 176.600 -0.024 0.000 1.031 114 E CA -1.263 55.116 56.400 -0.035 0.000 0.857 114 E CB -0.079 29.603 29.700 -0.029 0.000 1.040 114 E HN 0.392 nan 8.360 nan 0.000 0.408 115 P HA 0.238 nan 4.420 nan 0.000 0.238 115 P C 0.459 177.748 177.300 -0.019 0.000 1.758 115 P CA -0.161 62.926 63.100 -0.021 0.000 1.142 115 P CB 0.481 32.172 31.700 -0.014 0.000 1.722 116 G N 2.560 111.332 108.800 -0.047 0.000 2.574 116 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.282 116 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.282 116 G C -0.017 174.850 174.900 -0.055 0.000 1.257 116 G CA -0.024 45.032 45.100 -0.073 0.000 0.956 116 G HN 0.757 nan 8.290 nan 0.000 0.560 117 V N -0.370 119.532 119.914 -0.021 0.000 2.775 117 V HA 0.659 4.779 4.120 -0.000 0.000 0.299 117 V C -1.321 174.833 176.094 0.101 0.000 1.062 117 V CA -0.799 61.540 62.300 0.066 0.000 1.063 117 V CB 1.112 33.040 31.823 0.175 0.000 0.994 117 V HN 0.920 nan 8.190 nan 0.000 0.483 118 P HA 0.184 nan 4.420 nan 0.000 0.275 118 P C 1.006 178.393 177.300 0.146 0.000 1.228 118 P CA 0.246 63.410 63.100 0.107 0.000 0.786 118 P CB 1.050 32.800 31.700 0.084 0.000 0.927 119 T N -1.591 113.062 114.554 0.165 0.000 2.946 119 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 119 T C 1.186 175.991 174.700 0.174 0.000 1.129 119 T CA 1.252 63.495 62.100 0.238 0.000 1.103 119 T CB -0.391 68.606 68.868 0.215 0.000 0.839 119 T HN 0.306 nan 8.240 nan 0.000 0.544 120 E N 0.953 121.220 120.200 0.111 0.000 2.079 120 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 120 E C 2.539 179.190 176.600 0.086 0.000 0.961 120 E CA 1.061 57.502 56.400 0.068 0.000 0.823 120 E CB -0.973 28.751 29.700 0.040 0.000 0.789 120 E HN 0.464 nan 8.360 nan 0.000 0.459 121 T N 2.171 116.786 114.554 0.102 0.000 2.849 121 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 121 T C 1.948 176.729 174.700 0.135 0.000 1.066 121 T CA 0.709 62.877 62.100 0.113 0.000 1.130 121 T CB -0.165 68.796 68.868 0.154 0.000 0.864 121 T HN 0.106 nan 8.240 nan 0.000 0.481 122 I N 0.293 120.956 120.570 0.155 0.000 2.277 122 I HA -0.063 4.107 4.170 -0.000 0.000 0.243 122 I C 2.489 178.745 176.117 0.231 0.000 1.094 122 I CA 1.304 62.697 61.300 0.155 0.000 1.393 122 I CB -0.117 37.938 38.000 0.091 0.000 1.078 122 I HN 0.054 nan 8.210 nan 0.000 0.417 123 K N 0.395 120.953 120.400 0.263 0.000 2.147 123 K HA -0.279 4.041 4.320 -0.000 0.000 0.205 123 K C 1.664 178.453 176.600 0.315 0.000 1.049 123 K CA 2.117 58.568 56.287 0.272 0.000 0.936 123 K CB -0.123 32.295 32.500 -0.135 0.000 0.722 123 K HN 0.400 nan 8.250 nan 0.000 0.446 124 D N 0.208 120.721 120.400 0.188 0.000 2.075 124 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 124 D C 1.977 178.389 176.300 0.186 0.000 0.985 124 D CA 1.629 55.726 54.000 0.162 0.000 0.834 124 D CB 0.062 40.910 40.800 0.081 0.000 0.987 124 D HN 0.117 nan 8.370 nan 0.000 0.452 125 M N -0.522 119.147 119.600 0.116 0.000 2.106 125 M HA -0.192 4.287 4.480 -0.000 0.000 0.259 125 M C 2.206 178.544 176.300 0.062 0.000 1.068 125 M CA 1.180 56.512 55.300 0.054 0.000 1.100 125 M CB -0.341 32.268 32.600 0.016 0.000 1.351 125 M HN 0.190 nan 8.290 nan 0.000 0.404 126 M N -0.745 118.939 119.600 0.140 0.000 2.279 126 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 126 M C 2.168 178.539 176.300 0.118 0.000 1.062 126 M CA 1.552 56.913 55.300 0.102 0.000 1.099 126 M CB -1.004 31.644 32.600 0.080 0.000 1.394 126 M HN 0.278 nan 8.290 nan 0.000 0.426 127 F N 1.106 121.041 119.950 -0.026 0.000 2.163 127 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 127 F C 2.270 177.889 175.800 -0.301 0.000 1.094 127 F CA 1.445 59.154 58.000 -0.485 0.000 1.290 127 F CB -0.229 38.481 39.000 -0.484 0.000 1.017 127 F HN 0.188 nan 8.300 nan 0.000 0.483 128 Q N 0.493 120.186 119.800 -0.179 0.000 1.941 128 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 128 Q C 2.381 178.234 176.000 -0.245 0.000 0.982 128 Q CA 1.909 57.572 55.803 -0.233 0.000 0.839 128 Q CB -0.943 27.756 28.738 -0.067 0.000 0.904 128 Q HN 0.550 nan 8.270 nan 0.000 0.427 129 L N 0.756 121.878 121.223 -0.167 0.000 2.151 129 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 129 L C 2.126 178.865 176.870 -0.218 0.000 1.084 129 L CA 1.204 55.941 54.840 -0.173 0.000 0.764 129 L CB -0.139 41.839 42.059 -0.136 0.000 0.891 129 L HN 0.260 nan 8.230 nan 0.000 0.435 130 L N -0.786 120.282 121.223 -0.258 0.000 2.270 130 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 130 L C 2.715 179.380 176.870 -0.342 0.000 1.104 130 L CA 0.781 55.458 54.840 -0.273 0.000 0.804 130 L CB -0.136 41.771 42.059 -0.254 0.000 0.937 130 L HN 0.315 nan 8.230 nan 0.000 0.450 131 R N -0.310 119.914 120.500 -0.460 0.000 2.057 131 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 131 R C 2.151 178.308 176.300 -0.239 0.000 1.136 131 R CA 1.551 57.388 56.100 -0.438 0.000 0.952 131 R CB -0.599 29.328 30.300 -0.623 0.000 0.848 131 R HN 0.316 nan 8.270 nan 0.000 0.430 132 G N 1.150 109.799 108.800 -0.252 0.000 2.422 132 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 132 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 132 G C 1.301 176.047 174.900 -0.257 0.000 1.146 132 G CA 0.792 45.650 45.100 -0.404 0.000 0.769 132 G HN 0.312 nan 8.290 nan 0.000 0.547 133 L N 1.219 122.277 121.223 -0.276 0.000 2.017 133 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 133 L C 2.350 178.926 176.870 -0.489 0.000 1.073 133 L CA 2.712 57.318 54.840 -0.389 0.000 0.745 133 L CB -0.729 41.116 42.059 -0.357 0.000 0.894 133 L HN 0.332 nan 8.230 nan 0.000 0.432 134 D N -1.249 118.978 120.400 -0.287 0.000 2.116 134 D HA -0.337 4.303 4.640 -0.000 0.000 0.193 134 D C 2.105 178.335 176.300 -0.116 0.000 0.998 134 D CA 1.893 55.808 54.000 -0.141 0.000 0.836 134 D CB -0.427 40.355 40.800 -0.031 0.000 0.951 134 D HN 0.417 nan 8.370 nan 0.000 0.449 135 F N 0.536 120.312 119.950 -0.290 0.000 2.046 135 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 135 F C 2.005 177.566 175.800 -0.398 0.000 1.123 135 F CA 1.187 58.974 58.000 -0.356 0.000 1.199 135 F CB -0.910 37.788 39.000 -0.504 0.000 0.972 135 F HN 0.069 nan 8.300 nan 0.000 0.474 136 L N 0.811 121.626 121.223 -0.680 0.000 2.043 136 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 136 L C 2.574 179.262 176.870 -0.303 0.000 1.075 136 L CA 2.291 56.761 54.840 -0.616 0.000 0.752 136 L CB -1.330 40.624 42.059 -0.176 0.000 0.891 136 L HN 0.373 nan 8.230 nan 0.000 0.432 137 H N -2.037 116.892 119.070 -0.235 0.000 2.389 137 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 137 H C 2.348 177.582 175.328 -0.157 0.000 1.081 137 H CA 0.947 56.913 56.048 -0.137 0.000 1.345 137 H CB 0.045 29.760 29.762 -0.077 0.000 1.393 137 H HN 0.494 nan 8.280 nan 0.000 0.520 138 S N 0.535 116.160 115.700 -0.125 0.000 2.420 138 S HA -0.218 4.252 4.470 -0.000 0.000 0.237 138 S C 1.123 175.696 174.600 -0.045 0.000 1.023 138 S CA 1.323 59.440 58.200 -0.138 0.000 0.991 138 S CB -0.551 62.505 63.200 -0.240 0.000 0.792 138 S HN 0.609 nan 8.310 nan 0.000 0.488 139 H N 1.052 119.971 119.070 -0.251 0.000 2.550 139 H HA 0.411 4.967 4.556 -0.000 0.000 0.304 139 H C 0.020 175.299 175.328 -0.082 0.000 1.086 139 H CA -0.640 55.282 56.048 -0.209 0.000 1.089 139 H CB 0.038 29.586 29.762 -0.356 0.000 1.528 139 H HN 0.269 nan 8.280 nan 0.000 0.539 140 R N -0.812 119.734 120.500 0.076 0.000 3.847 140 R HA -0.161 4.179 4.340 -0.000 0.000 0.304 140 R C -0.663 175.714 176.300 0.129 0.000 1.203 140 R CA 0.450 56.611 56.100 0.102 0.000 0.835 140 R CB -2.147 28.215 30.300 0.103 0.000 1.253 140 R HN 0.075 nan 8.270 nan 0.000 0.516 141 V N 0.602 120.583 119.914 0.112 0.000 2.439 141 V HA 0.380 4.500 4.120 -0.000 0.000 0.282 141 V C 0.490 176.714 176.094 0.216 0.000 1.039 141 V CA -0.609 61.781 62.300 0.151 0.000 0.913 141 V CB 1.965 33.857 31.823 0.114 0.000 0.983 141 V HN -0.024 nan 8.190 nan 0.000 0.460 142 V N 4.796 124.834 119.914 0.207 0.000 2.326 142 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 142 V C 0.013 176.246 176.094 0.232 0.000 1.015 142 V CA -0.616 61.802 62.300 0.196 0.000 0.823 142 V CB 1.166 33.023 31.823 0.056 0.000 1.009 142 V HN 0.907 nan 8.190 nan 0.000 0.436 143 H N 6.592 125.762 119.070 0.167 0.000 3.004 143 H HA 0.261 4.817 4.556 -0.000 0.000 0.267 143 H C 0.762 176.112 175.328 0.036 0.000 1.165 143 H CA -0.207 55.897 56.048 0.094 0.000 1.450 143 H CB 0.541 30.291 29.762 -0.020 0.000 1.488 143 H HN 0.559 nan 8.280 nan 0.000 0.478 144 R N 3.266 123.643 120.500 -0.205 0.000 2.346 144 R HA -0.008 4.332 4.340 -0.000 0.000 0.225 144 R C -0.342 175.820 176.300 -0.229 0.000 0.987 144 R CA 0.197 56.201 56.100 -0.158 0.000 1.106 144 R CB 0.209 30.462 30.300 -0.079 0.000 1.090 144 R HN 0.442 nan 8.270 nan 0.000 0.502 145 D N 0.492 120.638 120.400 -0.424 0.000 2.849 145 D HA 0.137 4.777 4.640 -0.000 0.000 0.314 145 D C -0.977 175.324 176.300 0.001 0.000 1.210 145 D CA -0.219 53.654 54.000 -0.211 0.000 0.756 145 D CB 0.336 40.994 40.800 -0.238 0.000 1.222 145 D HN -0.005 nan 8.370 nan 0.000 0.521 146 L N 2.693 123.957 121.223 0.068 0.000 2.295 146 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 146 L C 0.282 177.035 176.870 -0.194 0.000 1.079 146 L CA 0.005 54.855 54.840 0.018 0.000 0.830 146 L CB 0.151 42.222 42.059 0.020 0.000 1.200 146 L HN 0.141 nan 8.230 nan 0.000 0.438 147 K N 2.152 122.384 120.400 -0.279 0.000 2.568 147 K HA 0.467 4.787 4.320 -0.000 0.000 0.273 147 K C -2.779 173.616 176.600 -0.342 0.000 0.951 147 K CA -1.745 54.180 56.287 -0.604 0.000 0.854 147 K CB 1.625 33.868 32.500 -0.429 0.000 1.424 147 K HN -0.161 nan 8.250 nan 0.000 0.427 148 P HA -0.334 nan 4.420 nan 0.000 0.220 148 P C 1.314 178.566 177.300 -0.079 0.000 1.155 148 P CA 1.828 64.849 63.100 -0.131 0.000 0.880 148 P CB 0.189 31.864 31.700 -0.042 0.000 0.790 149 Q N -0.350 119.420 119.800 -0.051 0.000 2.124 149 Q HA -0.154 4.185 4.340 -0.000 0.000 0.202 149 Q C 1.384 177.343 176.000 -0.070 0.000 0.977 149 Q CA 1.748 57.531 55.803 -0.034 0.000 0.850 149 Q CB -1.171 27.569 28.738 0.004 0.000 0.901 149 Q HN 0.216 nan 8.270 nan 0.000 0.429 150 N N -0.477 118.172 118.700 -0.086 0.000 2.398 150 N HA 0.111 4.851 4.740 -0.000 0.000 0.188 150 N C -0.644 174.783 175.510 -0.138 0.000 1.122 150 N CA 0.171 53.163 53.050 -0.097 0.000 0.866 150 N CB 0.384 38.840 38.487 -0.051 0.000 0.970 150 N HN 0.251 nan 8.380 nan 0.000 0.462 151 I N 0.699 121.190 120.570 -0.131 0.000 2.498 151 I HA 0.295 4.465 4.170 -0.000 0.000 0.301 151 I C 0.084 176.135 176.117 -0.110 0.000 0.984 151 I CA -0.516 60.703 61.300 -0.135 0.000 1.204 151 I CB 1.721 39.644 38.000 -0.127 0.000 1.362 151 I HN -0.244 nan 8.210 nan 0.000 0.471 152 L N 5.032 126.192 121.223 -0.106 0.000 2.319 152 L HA 0.743 5.083 4.340 -0.000 0.000 0.267 152 L C -1.085 175.723 176.870 -0.102 0.000 1.011 152 L CA -1.133 53.648 54.840 -0.099 0.000 0.818 152 L CB 1.992 43.994 42.059 -0.095 0.000 1.316 152 L HN 0.155 nan 8.230 nan 0.000 0.432 153 V N -0.137 119.713 119.914 -0.106 0.000 2.443 153 V HA 0.271 4.391 4.120 -0.000 0.000 0.293 153 V C 0.112 176.152 176.094 -0.091 0.000 1.021 153 V CA -0.541 61.677 62.300 -0.137 0.000 0.848 153 V CB 1.585 33.272 31.823 -0.227 0.000 0.998 153 V HN 0.811 nan 8.190 nan 0.000 0.424 154 T N 2.583 117.096 114.554 -0.070 0.000 2.899 154 T HA 0.134 4.484 4.350 -0.000 0.000 0.295 154 T C 1.455 176.140 174.700 -0.025 0.000 1.033 154 T CA 0.254 62.341 62.100 -0.021 0.000 1.084 154 T CB 1.124 69.990 68.868 -0.004 0.000 0.979 154 T HN 0.775 nan 8.240 nan 0.000 0.532 155 S N 2.038 117.749 115.700 0.018 0.000 2.440 155 S HA -0.111 4.359 4.470 -0.000 0.000 0.240 155 S C 1.932 176.538 174.600 0.011 0.000 1.014 155 S CA 1.405 59.621 58.200 0.025 0.000 0.980 155 S CB -0.251 62.983 63.200 0.055 0.000 0.775 155 S HN 0.871 nan 8.310 nan 0.000 0.499 156 S N 0.005 115.706 115.700 0.003 0.000 2.577 156 S HA 0.466 4.935 4.470 -0.000 0.000 0.219 156 S C 1.189 175.774 174.600 -0.024 0.000 0.962 156 S CA 0.252 58.451 58.200 -0.001 0.000 0.921 156 S CB 0.252 63.457 63.200 0.008 0.000 0.789 156 S HN 0.719 nan 8.310 nan 0.000 0.497 157 G N 0.923 109.687 108.800 -0.061 0.000 2.165 157 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 157 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 157 G C -0.339 174.509 174.900 -0.085 0.000 1.035 157 G CA 0.100 45.138 45.100 -0.104 0.000 0.744 157 G HN 0.695 nan 8.290 nan 0.000 0.501 158 Q N -0.541 119.217 119.800 -0.070 0.000 2.215 158 Q HA 0.708 5.048 4.340 -0.000 0.000 0.256 158 Q C 0.023 175.981 176.000 -0.070 0.000 0.972 158 Q CA -1.132 54.641 55.803 -0.051 0.000 0.889 158 Q CB 0.894 29.615 28.738 -0.028 0.000 1.281 158 Q HN 0.179 nan 8.270 nan 0.000 0.456 159 I N 2.578 123.111 120.570 -0.061 0.000 2.498 159 I HA 0.418 4.588 4.170 -0.000 0.000 0.301 159 I C -0.465 175.618 176.117 -0.057 0.000 0.984 159 I CA -0.556 60.699 61.300 -0.074 0.000 1.204 159 I CB 1.369 39.318 38.000 -0.085 0.000 1.362 159 I HN 0.546 nan 8.210 nan 0.000 0.471 160 K N 6.518 126.880 120.400 -0.064 0.000 2.578 160 K HA 0.478 4.798 4.320 -0.000 0.000 0.250 160 K C -0.855 175.708 176.600 -0.062 0.000 0.955 160 K CA -0.588 55.678 56.287 -0.034 0.000 0.825 160 K CB 2.281 34.772 32.500 -0.015 0.000 1.151 160 K HN 0.454 nan 8.250 nan 0.000 0.432 161 L N 1.909 123.093 121.223 -0.065 0.000 2.426 161 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 161 L C 0.614 177.399 176.870 -0.142 0.000 1.169 161 L CA -0.178 54.530 54.840 -0.220 0.000 0.836 161 L CB 0.750 42.619 42.059 -0.315 0.000 1.112 161 L HN 0.715 nan 8.230 nan 0.000 0.465 162 A N 1.745 124.379 122.820 -0.309 0.000 2.525 162 A HA 0.419 4.739 4.320 -0.000 0.000 0.291 162 A C -0.491 177.044 177.584 -0.081 0.000 1.268 162 A CA -0.413 51.571 52.037 -0.090 0.000 0.712 162 A CB 1.112 20.089 19.000 -0.038 0.000 1.320 162 A HN 0.820 nan 8.150 nan 0.000 0.456 163 D N -1.178 119.289 120.400 0.112 0.000 3.038 163 D HA -0.159 4.481 4.640 -0.000 0.000 0.229 163 D C -0.618 175.798 176.300 0.193 0.000 1.182 163 D CA 0.615 54.709 54.000 0.158 0.000 0.852 163 D CB -0.718 40.110 40.800 0.047 0.000 0.932 163 D HN 0.455 nan 8.370 nan 0.000 0.406 164 F N 0.004 120.133 119.950 0.299 0.000 2.804 164 F HA 0.206 4.733 4.527 -0.000 0.000 0.303 164 F C 2.474 178.353 175.800 0.131 0.000 1.154 164 F CA 0.582 58.746 58.000 0.274 0.000 1.401 164 F CB 0.457 39.615 39.000 0.264 0.000 1.106 164 F HN 0.354 nan 8.300 nan 0.000 0.568 165 G N -0.153 108.793 108.800 0.242 0.000 3.302 165 G HA2 0.049 4.009 3.960 -0.000 0.000 0.220 165 G HA3 0.049 4.009 3.960 -0.000 0.000 0.220 165 G C 0.909 175.846 174.900 0.062 0.000 1.297 165 G CA 0.464 45.650 45.100 0.144 0.000 1.213 165 G HN 0.397 nan 8.290 nan 0.000 0.508 166 L N -1.232 120.002 121.223 0.019 0.000 3.617 166 L HA 0.511 4.851 4.340 -0.000 0.000 0.336 166 L C 1.455 178.320 176.870 -0.007 0.000 1.141 166 L CA 0.213 55.035 54.840 -0.031 0.000 1.225 166 L CB 0.184 42.169 42.059 -0.124 0.000 1.725 166 L HN 0.123 nan 8.230 nan 0.000 0.621 167 A N 1.176 124.018 122.820 0.037 0.000 2.425 167 A HA 0.642 4.962 4.320 -0.000 0.000 0.242 167 A C 0.036 177.720 177.584 0.167 0.000 1.077 167 A CA 0.130 52.262 52.037 0.157 0.000 0.781 167 A CB 0.121 19.384 19.000 0.439 0.000 1.020 167 A HN 0.414 nan 8.150 nan 0.000 0.494 168 R N 0.878 121.480 120.500 0.171 0.000 2.690 168 R HA 0.515 4.855 4.340 -0.000 0.000 0.269 168 R C -1.607 174.784 176.300 0.152 0.000 1.037 168 R CA -0.944 55.240 56.100 0.139 0.000 0.877 168 R CB 0.715 31.083 30.300 0.114 0.000 1.255 168 R HN 0.450 nan 8.270 nan 0.000 0.467 169 I N 2.470 123.110 120.570 0.116 0.000 2.517 169 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 169 I C -0.518 175.678 176.117 0.132 0.000 1.106 169 I CA -0.261 61.109 61.300 0.117 0.000 1.402 169 I CB 0.221 38.262 38.000 0.069 0.000 1.399 169 I HN 0.503 nan 8.210 nan 0.000 0.535 170 Y N 7.180 127.491 120.300 0.019 0.000 2.350 170 Y HA 0.316 4.866 4.550 -0.000 0.000 0.340 170 Y C -0.048 175.853 175.900 0.001 0.000 1.006 170 Y CA -0.423 57.673 58.100 -0.006 0.000 1.166 170 Y CB 0.857 39.307 38.460 -0.017 0.000 1.168 170 Y HN 0.594 nan 8.280 nan 0.000 0.502 171 S N 6.115 121.560 115.700 -0.424 0.000 2.536 171 S HA 0.380 4.850 4.470 -0.000 0.000 0.287 171 S C -0.979 173.405 174.600 -0.360 0.000 1.101 171 S CA -0.915 57.118 58.200 -0.278 0.000 0.950 171 S CB 1.224 64.350 63.200 -0.123 0.000 1.056 171 S HN 0.597 nan 8.310 nan 0.000 0.481 172 F N 3.135 122.886 119.950 -0.330 0.000 2.637 172 F HA -0.022 4.505 4.527 -0.000 0.000 0.372 172 F C 1.594 177.256 175.800 -0.230 0.000 1.107 172 F CA 0.936 58.781 58.000 -0.258 0.000 1.325 172 F CB -0.284 38.631 39.000 -0.141 0.000 1.016 172 F HN 0.909 nan 8.300 nan 0.000 0.593 173 Q N 2.130 121.420 119.800 -0.851 0.000 2.439 173 Q HA -0.325 4.015 4.340 -0.000 0.000 0.247 173 Q C 0.307 176.078 176.000 -0.382 0.000 0.899 173 Q CA 1.083 56.482 55.803 -0.673 0.000 1.201 173 Q CB -1.350 26.993 28.738 -0.658 0.000 1.608 173 Q HN 0.799 nan 8.270 nan 0.000 0.563 174 M N 0.199 119.580 119.600 -0.366 0.000 2.248 174 M HA 0.372 4.852 4.480 -0.000 0.000 0.337 174 M C 0.095 176.254 176.300 -0.234 0.000 1.121 174 M CA 0.626 55.758 55.300 -0.281 0.000 1.155 174 M CB 0.615 33.010 32.600 -0.342 0.000 1.514 174 M HN 0.158 nan 8.290 nan 0.000 0.452 175 A N 5.249 127.971 122.820 -0.164 0.000 2.316 175 A HA 0.733 5.053 4.320 -0.000 0.000 0.284 175 A C -1.015 176.499 177.584 -0.116 0.000 1.115 175 A CA -0.700 51.259 52.037 -0.130 0.000 0.812 175 A CB 0.461 19.406 19.000 -0.093 0.000 1.064 175 A HN 0.914 nan 8.150 nan 0.000 0.489 176 L N 0.642 121.802 121.223 -0.105 0.000 2.393 176 L HA 0.576 4.916 4.340 -0.000 0.000 0.260 176 L C -0.125 176.751 176.870 0.009 0.000 1.002 176 L CA -0.694 54.097 54.840 -0.082 0.000 0.818 176 L CB 2.879 44.784 42.059 -0.258 0.000 1.369 176 L HN 0.795 nan 8.230 nan 0.000 0.412 177 T N -2.385 112.224 114.554 0.092 0.000 2.772 177 T HA 0.286 4.636 4.350 -0.000 0.000 0.288 177 T C 0.143 174.953 174.700 0.183 0.000 0.994 177 T CA -0.659 61.497 62.100 0.095 0.000 0.951 177 T CB 1.227 70.133 68.868 0.063 0.000 0.933 177 T HN 0.392 nan 8.240 nan 0.000 0.447 178 S N 2.806 118.591 115.700 0.143 0.000 4.053 178 S HA 0.234 4.703 4.470 -0.000 0.000 0.184 178 S C 0.280 174.891 174.600 0.018 0.000 1.324 178 S CA -0.566 57.714 58.200 0.133 0.000 0.956 178 S CB -0.801 62.451 63.200 0.087 0.000 1.503 178 S HN 0.692 nan 8.310 nan 0.000 0.440 179 V N 1.685 121.602 119.914 0.006 0.000 2.464 179 V HA 0.296 4.416 4.120 -0.000 0.000 0.255 179 V C -0.335 175.711 176.094 -0.080 0.000 0.946 179 V CA -0.476 61.801 62.300 -0.038 0.000 0.988 179 V CB 0.714 32.532 31.823 -0.008 0.000 1.210 179 V HN 0.274 nan 8.190 nan 0.000 0.523 180 V N 1.327 121.132 119.914 -0.181 0.000 2.540 180 V HA 0.740 4.860 4.120 -0.000 0.000 0.302 180 V C -0.071 175.925 176.094 -0.162 0.000 1.035 180 V CA -0.782 61.381 62.300 -0.229 0.000 0.873 180 V CB 2.028 33.538 31.823 -0.522 0.000 0.992 180 V HN 0.475 nan 8.190 nan 0.000 0.428 181 V N 2.739 122.599 119.914 -0.090 0.000 3.524 181 V HA -0.179 3.941 4.120 -0.000 0.000 0.504 181 V C 0.330 176.442 176.094 0.030 0.000 0.682 181 V CA 0.287 62.587 62.300 -0.000 0.000 2.055 181 V CB -0.876 30.980 31.823 0.056 0.000 2.484 181 V HN 1.058 nan 8.190 nan 0.000 0.508 182 T N 4.169 118.781 114.554 0.097 0.000 2.867 182 T HA 0.444 4.794 4.350 -0.000 0.000 0.297 182 T C 1.799 176.512 174.700 0.022 0.000 0.989 182 T CA 0.750 62.885 62.100 0.058 0.000 1.159 182 T CB 1.099 70.045 68.868 0.130 0.000 0.928 182 T HN 1.913 nan 8.240 nan 0.000 0.538 183 L N 4.546 125.702 121.223 -0.112 0.000 2.324 183 L HA -0.255 4.085 4.340 -0.000 0.000 0.237 183 L C 2.558 179.393 176.870 -0.058 0.000 1.137 183 L CA 2.935 57.673 54.840 -0.169 0.000 0.855 183 L CB -2.328 39.505 42.059 -0.377 0.000 0.961 183 L HN 0.940 nan 8.230 nan 0.000 0.446 184 W N -1.356 119.890 121.300 -0.091 0.000 2.333 184 W HA -0.128 4.532 4.660 -0.000 0.000 0.316 184 W C 2.408 178.805 176.519 -0.203 0.000 1.215 184 W CA 1.698 58.907 57.345 -0.226 0.000 1.278 184 W CB -1.191 27.971 29.460 -0.497 0.000 1.154 184 W HN 0.657 nan 8.180 nan 0.000 0.486 185 Y N -0.128 120.406 120.300 0.389 0.000 2.529 185 Y HA 0.138 4.688 4.550 -0.000 0.000 0.290 185 Y C 1.308 177.419 175.900 0.352 0.000 1.177 185 Y CA -0.086 58.221 58.100 0.344 0.000 1.305 185 Y CB -0.789 37.809 38.460 0.230 0.000 1.047 185 Y HN -0.333 nan 8.280 nan 0.000 0.522 186 R N 1.059 121.731 120.500 0.286 0.000 2.623 186 R HA 0.341 4.681 4.340 -0.000 0.000 0.271 186 R C 0.307 176.548 176.300 -0.098 0.000 1.043 186 R CA 0.080 56.225 56.100 0.076 0.000 1.083 186 R CB 0.448 30.720 30.300 -0.045 0.000 0.974 186 R HN 0.181 nan 8.270 nan 0.000 0.436 187 A N 4.800 127.392 122.820 -0.380 0.000 2.302 187 A HA 0.323 4.642 4.320 -0.000 0.000 0.285 187 A C -1.676 175.378 177.584 -0.884 0.000 1.105 187 A CA -1.647 49.737 52.037 -1.089 0.000 0.816 187 A CB 0.474 19.082 19.000 -0.654 0.000 1.067 187 A HN 0.482 nan 8.150 nan 0.000 0.489 188 P HA -0.210 nan 4.420 nan 0.000 0.217 188 P C 1.882 178.812 177.300 -0.616 0.000 1.162 188 P CA 2.866 65.490 63.100 -0.795 0.000 0.901 188 P CB 0.078 31.151 31.700 -1.044 0.000 0.793 189 E N -0.645 119.166 120.200 -0.648 0.000 2.114 189 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 189 E C 1.970 178.410 176.600 -0.266 0.000 1.008 189 E CA 2.299 58.440 56.400 -0.432 0.000 0.810 189 E CB -1.913 27.585 29.700 -0.336 0.000 0.739 189 E HN 0.137 nan 8.360 nan 0.000 0.456 190 V N 0.207 119.951 119.914 -0.283 0.000 3.041 190 V HA -0.008 4.112 4.120 -0.000 0.000 0.260 190 V C 2.506 178.499 176.094 -0.167 0.000 1.105 190 V CA 1.245 63.417 62.300 -0.213 0.000 1.125 190 V CB -0.228 31.406 31.823 -0.316 0.000 0.730 190 V HN 0.491 nan 8.190 nan 0.000 0.479 191 L N -0.845 120.257 121.223 -0.201 0.000 2.162 191 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 191 L C 1.858 178.685 176.870 -0.073 0.000 1.086 191 L CA 1.013 55.773 54.840 -0.134 0.000 0.778 191 L CB -0.201 41.758 42.059 -0.166 0.000 0.928 191 L HN 0.242 nan 8.230 nan 0.000 0.446 192 L N 0.312 121.476 121.223 -0.098 0.000 2.693 192 L HA -0.005 4.335 4.340 -0.000 0.000 0.242 192 L C 0.660 177.521 176.870 -0.015 0.000 1.157 192 L CA 0.029 54.855 54.840 -0.023 0.000 0.929 192 L CB -0.300 41.718 42.059 -0.067 0.000 1.103 192 L HN 0.367 nan 8.230 nan 0.000 0.430 193 Q N -1.107 118.677 119.800 -0.027 0.000 2.422 193 Q HA -0.250 4.090 4.340 -0.000 0.000 0.245 193 Q C 0.723 176.722 176.000 -0.002 0.000 0.922 193 Q CA 1.189 56.990 55.803 -0.005 0.000 1.192 193 Q CB -1.630 27.117 28.738 0.014 0.000 1.641 193 Q HN 0.552 nan 8.270 nan 0.000 0.552 194 S N -0.902 114.779 115.700 -0.031 0.000 2.632 194 S HA 0.386 4.856 4.470 -0.000 0.000 0.267 194 S C 0.270 174.872 174.600 0.003 0.000 1.193 194 S CA 0.175 58.355 58.200 -0.032 0.000 1.003 194 S CB 1.499 64.646 63.200 -0.087 0.000 1.073 194 S HN 0.335 nan 8.310 nan 0.000 0.553 195 S N 0.158 115.848 115.700 -0.017 0.000 2.580 195 S HA 0.500 4.970 4.470 -0.000 0.000 0.274 195 S C -0.881 173.741 174.600 0.038 0.000 1.329 195 S CA -0.454 57.737 58.200 -0.014 0.000 1.036 195 S CB -0.234 62.940 63.200 -0.044 0.000 0.919 195 S HN 0.576 nan 8.310 nan 0.000 0.515 196 Y N 1.490 121.759 120.300 -0.051 0.000 2.790 196 Y HA 0.928 5.478 4.550 -0.000 0.000 0.323 196 Y C -0.095 175.734 175.900 -0.118 0.000 1.230 196 Y CA -0.534 57.505 58.100 -0.102 0.000 1.121 196 Y CB 0.650 39.035 38.460 -0.124 0.000 1.328 196 Y HN 0.774 nan 8.280 nan 0.000 0.514 197 A N 0.148 122.962 122.820 -0.011 0.000 5.274 197 A HA 0.337 4.657 4.320 -0.000 0.000 0.127 197 A C 1.014 178.350 177.584 -0.414 0.000 1.033 197 A CA 0.131 51.834 52.037 -0.557 0.000 1.722 197 A CB -0.471 18.233 19.000 -0.493 0.000 2.569 197 A HN 1.133 nan 8.150 nan 0.000 1.155 198 T N -1.801 112.453 114.554 -0.500 0.000 2.812 198 T HA 0.029 4.379 4.350 -0.000 0.000 0.264 198 T C -0.870 173.691 174.700 -0.232 0.000 1.042 198 T CA 1.894 63.709 62.100 -0.475 0.000 1.140 198 T CB -1.624 66.873 68.868 -0.618 0.000 0.870 198 T HN 0.280 nan 8.240 nan 0.000 0.445 199 P HA 0.031 nan 4.420 nan 0.000 0.227 199 P C 1.299 178.623 177.300 0.040 0.000 1.145 199 P CA 0.308 63.400 63.100 -0.013 0.000 0.769 199 P CB -0.341 31.340 31.700 -0.032 0.000 0.769 200 V N -0.397 119.516 119.914 -0.003 0.000 2.809 200 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 200 V C 1.681 177.834 176.094 0.097 0.000 1.080 200 V CA 1.786 64.089 62.300 0.005 0.000 1.102 200 V CB -0.774 30.998 31.823 -0.084 0.000 0.705 200 V HN 0.168 nan 8.190 nan 0.000 0.475 201 D N -0.340 120.137 120.400 0.128 0.000 2.301 201 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 201 D C 2.095 178.488 176.300 0.156 0.000 0.979 201 D CA 0.555 54.661 54.000 0.177 0.000 0.874 201 D CB 0.238 41.223 40.800 0.307 0.000 0.968 201 D HN 0.333 nan 8.370 nan 0.000 0.510 202 L N 0.131 121.456 121.223 0.169 0.000 2.056 202 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 202 L C 2.546 179.496 176.870 0.134 0.000 1.078 202 L CA 0.862 55.779 54.840 0.129 0.000 0.749 202 L CB -0.329 41.809 42.059 0.131 0.000 0.901 202 L HN 0.199 nan 8.230 nan 0.000 0.433 203 W N 0.780 122.101 121.300 0.035 0.000 2.353 203 W HA -0.251 4.409 4.660 -0.000 0.000 0.319 203 W C 2.620 179.198 176.519 0.098 0.000 1.207 203 W CA 1.881 59.259 57.345 0.056 0.000 1.291 203 W CB -0.463 29.005 29.460 0.013 0.000 1.159 203 W HN 0.151 nan 8.180 nan 0.000 0.478 204 S N 0.363 116.248 115.700 0.308 0.000 2.484 204 S HA -0.162 4.308 4.470 -0.000 0.000 0.250 204 S C 1.605 176.228 174.600 0.039 0.000 0.995 204 S CA 1.361 59.693 58.200 0.219 0.000 0.967 204 S CB -0.332 62.989 63.200 0.201 0.000 0.752 204 S HN 0.150 nan 8.310 nan 0.000 0.517 205 V N 0.494 120.404 119.914 -0.008 0.000 2.403 205 V HA 0.131 4.251 4.120 -0.000 0.000 0.239 205 V C 2.631 178.686 176.094 -0.064 0.000 1.041 205 V CA 1.469 63.736 62.300 -0.055 0.000 1.051 205 V CB -1.227 30.558 31.823 -0.063 0.000 0.704 205 V HN 0.548 nan 8.190 nan 0.000 0.472 206 G N -0.565 108.167 108.800 -0.114 0.000 2.556 206 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 206 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 206 G C 1.757 176.604 174.900 -0.088 0.000 1.156 206 G CA 1.679 46.719 45.100 -0.100 0.000 0.766 206 G HN 0.539 nan 8.290 nan 0.000 0.583 207 C N 0.521 119.718 119.300 -0.172 0.000 2.413 207 C HA -0.048 4.412 4.460 -0.000 0.000 0.278 207 C C 2.816 177.848 174.990 0.069 0.000 1.224 207 C CA 0.803 59.809 59.018 -0.021 0.000 1.732 207 C CB -1.143 26.734 27.740 0.229 0.000 2.050 207 C HN 0.495 nan 8.230 nan 0.000 0.463 208 I N 0.018 120.620 120.570 0.052 0.000 2.657 208 I HA -0.188 3.982 4.170 -0.000 0.000 0.261 208 I C 2.348 178.504 176.117 0.064 0.000 1.212 208 I CA 1.203 62.507 61.300 0.008 0.000 1.453 208 I CB -0.556 37.388 38.000 -0.094 0.000 1.092 208 I HN 0.295 nan 8.210 nan 0.000 0.452 209 F N 2.166 122.029 119.950 -0.145 0.000 2.037 209 F HA -0.068 4.459 4.527 -0.000 0.000 0.291 209 F C 2.590 178.265 175.800 -0.207 0.000 1.137 209 F CA 1.190 59.063 58.000 -0.211 0.000 1.178 209 F CB -0.983 37.881 39.000 -0.227 0.000 0.995 209 F HN 0.005 nan 8.300 nan 0.000 0.472 210 A N 0.024 122.771 122.820 -0.122 0.000 1.927 210 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 210 A C 2.126 179.643 177.584 -0.111 0.000 1.185 210 A CA 2.034 53.959 52.037 -0.187 0.000 0.639 210 A CB -1.336 17.549 19.000 -0.192 0.000 0.820 210 A HN 0.601 nan 8.150 nan 0.000 0.451 211 E N -1.349 118.812 120.200 -0.065 0.000 2.533 211 E HA -0.037 4.313 4.350 -0.000 0.000 0.201 211 E C 1.454 178.041 176.600 -0.021 0.000 1.097 211 E CA 0.418 56.799 56.400 -0.032 0.000 0.887 211 E CB -0.163 29.555 29.700 0.031 0.000 0.855 211 E HN 0.748 nan 8.360 nan 0.000 0.540 212 M N -1.410 118.159 119.600 -0.051 0.000 2.999 212 M HA 0.071 4.551 4.480 -0.000 0.000 0.246 212 M C 1.225 177.518 176.300 -0.011 0.000 1.478 212 M CA 0.037 55.314 55.300 -0.037 0.000 1.243 212 M CB 0.020 32.586 32.600 -0.057 0.000 1.213 212 M HN 0.079 nan 8.290 nan 0.000 0.564 213 F N 2.238 122.125 119.950 -0.104 0.000 2.236 213 F HA -0.163 4.364 4.527 -0.000 0.000 0.302 213 F C 1.141 176.877 175.800 -0.107 0.000 1.073 213 F CA 1.181 59.102 58.000 -0.133 0.000 1.336 213 F CB -0.307 38.544 39.000 -0.249 0.000 1.040 213 F HN 0.187 nan 8.300 nan 0.000 0.507 214 R N -1.155 119.395 120.500 0.082 0.000 2.797 214 R HA 0.394 4.734 4.340 -0.000 0.000 0.274 214 R C -0.421 175.866 176.300 -0.022 0.000 1.652 214 R CA -0.693 55.413 56.100 0.010 0.000 1.175 214 R CB 0.058 30.347 30.300 -0.017 0.000 1.283 214 R HN -0.083 nan 8.270 nan 0.000 0.513 215 R N 2.289 122.773 120.500 -0.026 0.000 4.266 215 R HA -0.144 4.196 4.340 -0.000 0.000 0.146 215 R C -0.417 175.850 176.300 -0.054 0.000 1.642 215 R CA 0.878 56.955 56.100 -0.039 0.000 1.295 215 R CB -0.435 29.835 30.300 -0.050 0.000 1.220 215 R HN 0.510 nan 8.270 nan 0.000 0.614 216 K N 0.426 120.785 120.400 -0.069 0.000 2.616 216 K HA 0.197 4.517 4.320 -0.000 0.000 0.255 216 K C -2.805 173.704 176.600 -0.152 0.000 0.995 216 K CA -2.164 54.057 56.287 -0.109 0.000 0.860 216 K CB 1.724 34.163 32.500 -0.102 0.000 1.264 216 K HN -0.210 nan 8.250 nan 0.000 0.451 217 P HA -0.148 nan 4.420 nan 0.000 0.227 217 P C 0.726 177.820 177.300 -0.344 0.000 1.036 217 P CA 0.107 63.026 63.100 -0.302 0.000 1.080 217 P CB 0.114 31.467 31.700 -0.579 0.000 1.046 218 L N 4.150 125.173 121.223 -0.333 0.000 2.054 218 L HA -0.190 4.149 4.340 -0.000 0.000 0.220 218 L C 0.545 177.006 176.870 -0.681 0.000 1.081 218 L CA 2.095 56.605 54.840 -0.550 0.000 0.780 218 L CB -0.803 40.808 42.059 -0.747 0.000 0.893 218 L HN 0.118 nan 8.230 nan 0.000 0.438 219 F N 1.607 121.460 119.950 -0.162 0.000 2.389 219 F HA 0.393 4.920 4.527 -0.000 0.000 0.327 219 F C 0.472 176.205 175.800 -0.111 0.000 1.204 219 F CA -1.052 56.895 58.000 -0.088 0.000 1.209 219 F CB -0.204 38.824 39.000 0.046 0.000 1.460 219 F HN 0.055 nan 8.300 nan 0.000 0.537 220 R N 0.162 120.601 120.500 -0.102 0.000 2.594 220 R HA 0.775 5.115 4.340 -0.000 0.000 0.272 220 R C 0.269 176.829 176.300 0.434 0.000 1.074 220 R CA -0.532 55.464 56.100 -0.172 0.000 1.105 220 R CB 0.671 30.815 30.300 -0.259 0.000 1.008 220 R HN 0.536 nan 8.270 nan 0.000 0.472 221 G N -0.342 108.968 108.800 0.851 0.000 2.677 221 G HA2 0.319 4.279 3.960 -0.000 0.000 0.291 221 G HA3 0.319 4.279 3.960 -0.000 0.000 0.291 221 G C -0.177 174.848 174.900 0.209 0.000 1.435 221 G CA -0.507 44.818 45.100 0.375 0.000 0.826 221 G HN 0.522 nan 8.290 nan 0.000 0.491 222 S N -1.285 114.478 115.700 0.105 0.000 2.545 222 S HA 0.377 4.847 4.470 -0.000 0.000 0.232 222 S C 1.201 175.788 174.600 -0.021 0.000 1.070 222 S CA 0.971 59.189 58.200 0.029 0.000 0.923 222 S CB 0.017 63.250 63.200 0.054 0.000 0.806 222 S HN 1.600 nan 8.310 nan 0.000 0.506 223 S N 0.540 116.244 115.700 0.006 0.000 2.704 223 S HA 0.561 5.031 4.470 -0.000 0.000 0.296 223 S C -0.447 174.156 174.600 0.006 0.000 1.138 223 S CA -0.549 57.649 58.200 -0.003 0.000 0.875 223 S CB 1.167 64.380 63.200 0.022 0.000 1.151 223 S HN -0.091 nan 8.310 nan 0.000 0.500 224 D N 0.900 121.303 120.400 0.004 0.000 2.097 224 D HA -0.069 4.571 4.640 -0.000 0.000 0.195 224 D C 2.046 178.380 176.300 0.057 0.000 0.989 224 D CA 1.507 55.511 54.000 0.007 0.000 0.827 224 D CB -0.642 40.161 40.800 0.005 0.000 0.966 224 D HN 0.362 nan 8.370 nan 0.000 0.456 225 V N 0.671 120.649 119.914 0.107 0.000 2.332 225 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 225 V C 1.985 178.225 176.094 0.245 0.000 1.055 225 V CA 2.011 64.443 62.300 0.219 0.000 1.038 225 V CB -0.548 31.376 31.823 0.169 0.000 0.651 225 V HN 0.119 nan 8.190 nan 0.000 0.450 226 D N -0.514 119.974 120.400 0.147 0.000 2.120 226 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 226 D C 2.177 178.540 176.300 0.104 0.000 0.972 226 D CA 0.979 55.062 54.000 0.138 0.000 0.837 226 D CB -0.133 40.729 40.800 0.105 0.000 0.989 226 D HN 0.345 nan 8.370 nan 0.000 0.469 227 Q N 0.168 120.010 119.800 0.070 0.000 2.197 227 Q HA -0.124 4.216 4.340 -0.000 0.000 0.207 227 Q C 2.078 178.053 176.000 -0.043 0.000 0.984 227 Q CA 1.157 56.990 55.803 0.050 0.000 0.869 227 Q CB -0.482 28.269 28.738 0.021 0.000 0.906 227 Q HN 0.452 nan 8.270 nan 0.000 0.426 228 L N -1.188 119.982 121.223 -0.089 0.000 2.027 228 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 228 L C 2.042 178.722 176.870 -0.317 0.000 1.074 228 L CA 1.443 56.123 54.840 -0.266 0.000 0.745 228 L CB -0.830 40.996 42.059 -0.389 0.000 0.898 228 L HN 0.480 nan 8.230 nan 0.000 0.433 229 G N -0.325 108.384 108.800 -0.152 0.000 2.433 229 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 229 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 229 G C 1.514 176.439 174.900 0.042 0.000 1.186 229 G CA 0.413 45.524 45.100 0.018 0.000 0.779 229 G HN 0.188 nan 8.290 nan 0.000 0.543 230 K N 0.403 120.844 120.400 0.067 0.000 2.107 230 K HA -0.110 4.210 4.320 -0.000 0.000 0.211 230 K C 2.377 179.020 176.600 0.072 0.000 1.049 230 K CA 1.052 57.415 56.287 0.127 0.000 0.927 230 K CB -0.530 32.089 32.500 0.198 0.000 0.714 230 K HN 0.424 nan 8.250 nan 0.000 0.452 231 I N 0.690 121.100 120.570 -0.265 0.000 2.353 231 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 231 I C 2.271 178.210 176.117 -0.296 0.000 1.119 231 I CA 0.766 61.572 61.300 -0.824 0.000 1.417 231 I CB -0.139 37.342 38.000 -0.865 0.000 1.078 231 I HN 0.057 nan 8.210 nan 0.000 0.421 232 L N 0.056 121.161 121.223 -0.196 0.000 2.156 232 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 232 L C 1.924 178.768 176.870 -0.044 0.000 1.095 232 L CA 0.944 55.689 54.840 -0.157 0.000 0.770 232 L CB -0.506 41.412 42.059 -0.236 0.000 0.914 232 L HN 0.227 nan 8.230 nan 0.000 0.439 233 D N -0.524 119.919 120.400 0.071 0.000 2.219 233 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 233 D C 2.117 178.444 176.300 0.046 0.000 0.970 233 D CA 0.944 55.040 54.000 0.160 0.000 0.851 233 D CB 0.252 41.175 40.800 0.204 0.000 0.943 233 D HN 0.141 nan 8.370 nan 0.000 0.488 234 V N 0.798 120.664 119.914 -0.080 0.000 2.339 234 V HA -0.089 4.031 4.120 -0.000 0.000 0.234 234 V C 2.220 178.274 176.094 -0.067 0.000 1.053 234 V CA 0.447 62.514 62.300 -0.388 0.000 1.042 234 V CB -0.274 31.305 31.823 -0.408 0.000 0.678 234 V HN 0.043 nan 8.190 nan 0.000 0.475 235 I N 0.425 121.037 120.570 0.070 0.000 2.916 235 I HA 0.225 4.395 4.170 -0.000 0.000 0.267 235 I C 1.020 177.176 176.117 0.065 0.000 1.263 235 I CA 1.206 62.573 61.300 0.111 0.000 1.471 235 I CB -0.940 37.179 38.000 0.198 0.000 1.089 235 I HN 0.554 nan 8.210 nan 0.000 0.468 236 G N 0.166 108.975 108.800 0.015 0.000 2.451 236 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.208 236 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.208 236 G C -0.979 173.853 174.900 -0.112 0.000 1.248 236 G CA -0.188 44.899 45.100 -0.021 0.000 0.989 236 G HN 0.430 nan 8.290 nan 0.000 0.559 237 L N 1.688 122.843 121.223 -0.112 0.000 2.471 237 L HA 0.662 5.002 4.340 -0.000 0.000 0.263 237 L C -1.980 174.836 176.870 -0.090 0.000 0.985 237 L CA -1.127 53.616 54.840 -0.162 0.000 0.868 237 L CB 1.362 43.298 42.059 -0.204 0.000 1.203 237 L HN 0.566 nan 8.230 nan 0.000 0.429 238 P HA 0.244 nan 4.420 nan 0.000 0.270 238 P C 0.208 177.569 177.300 0.102 0.000 1.221 238 P CA -0.083 63.047 63.100 0.051 0.000 0.788 238 P CB 0.469 32.211 31.700 0.069 0.000 0.904 239 G N 0.093 108.971 108.800 0.131 0.000 2.494 239 G HA2 0.035 3.995 3.960 -0.000 0.000 0.270 239 G HA3 0.035 3.995 3.960 -0.000 0.000 0.270 239 G C 0.525 175.519 174.900 0.156 0.000 1.423 239 G CA -0.329 44.833 45.100 0.102 0.000 1.055 239 G HN 0.545 nan 8.290 nan 0.000 0.536 240 E N -0.012 120.253 120.200 0.108 0.000 2.158 240 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 240 E C 2.020 178.729 176.600 0.180 0.000 0.982 240 E CA 1.119 57.594 56.400 0.125 0.000 0.823 240 E CB 0.067 29.804 29.700 0.062 0.000 0.766 240 E HN 0.770 nan 8.360 nan 0.000 0.468 241 E N 0.522 120.809 120.200 0.146 0.000 2.476 241 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 241 E C 0.194 176.884 176.600 0.150 0.000 1.064 241 E CA 0.322 56.800 56.400 0.130 0.000 0.866 241 E CB 0.253 30.008 29.700 0.092 0.000 0.952 241 E HN 0.085 nan 8.360 nan 0.000 0.492 242 D N 0.044 120.573 120.400 0.216 0.000 2.563 242 D HA 0.064 4.704 4.640 -0.000 0.000 0.237 242 D C -0.982 175.532 176.300 0.356 0.000 1.282 242 D CA -0.133 54.008 54.000 0.236 0.000 0.816 242 D CB 0.374 41.319 40.800 0.243 0.000 1.066 242 D HN 0.222 nan 8.370 nan 0.000 0.501 243 W N 3.630 125.036 121.300 0.177 0.000 2.739 243 W HA 0.282 4.942 4.660 -0.000 0.000 0.331 243 W C -2.137 174.456 176.519 0.123 0.000 1.049 243 W CA -1.513 55.963 57.345 0.219 0.000 1.234 243 W CB 1.632 31.176 29.460 0.139 0.000 1.404 243 W HN -0.170 nan 8.180 nan 0.000 0.477 253 A N 0.775 123.465 122.820 -0.216 0.000 1.864 253 A HA 0.738 5.058 4.320 -0.000 0.000 0.213 253 A C 0.696 178.063 177.584 -0.362 0.000 1.266 253 A CA 0.760 52.611 52.037 -0.310 0.000 0.612 253 A CB 0.022 18.776 19.000 -0.409 0.000 0.940 253 A HN 0.793 nan 8.150 nan 0.000 0.463 254 F N 1.258 121.152 119.950 -0.092 0.000 2.435 254 F HA 0.283 4.810 4.527 -0.000 0.000 0.316 254 F C 1.484 177.263 175.800 -0.036 0.000 1.220 254 F CA -0.288 57.707 58.000 -0.009 0.000 1.241 254 F CB 0.264 39.247 39.000 -0.028 0.000 1.234 254 F HN 0.466 nan 8.300 nan 0.000 0.569 255 H N -1.587 117.548 119.070 0.108 0.000 2.546 255 H HA 0.302 4.857 4.556 -0.000 0.000 0.365 255 H C -0.694 174.642 175.328 0.014 0.000 1.220 255 H CA -0.975 55.092 56.048 0.032 0.000 1.386 255 H CB 0.512 30.299 29.762 0.043 0.000 1.510 255 H HN 0.357 nan 8.280 nan 0.000 0.591 256 S N 1.199 116.896 115.700 -0.005 0.000 2.694 256 S HA 0.110 4.579 4.470 -0.000 0.000 0.211 256 S C 0.305 174.908 174.600 0.005 0.000 1.328 256 S CA -0.569 57.596 58.200 -0.058 0.000 1.236 256 S CB -0.477 62.705 63.200 -0.031 0.000 1.121 256 S HN 0.434 nan 8.310 nan 0.000 0.517 257 K N 1.954 122.365 120.400 0.019 0.000 2.143 257 K HA 0.309 4.628 4.320 -0.000 0.000 0.272 257 K C 0.223 176.857 176.600 0.056 0.000 1.001 257 K CA -0.350 56.006 56.287 0.115 0.000 0.915 257 K CB 0.972 33.650 32.500 0.297 0.000 1.047 257 K HN 0.131 nan 8.250 nan 0.000 0.458 258 S N 3.438 119.179 115.700 0.069 0.000 2.507 258 S HA 0.216 4.686 4.470 -0.000 0.000 0.299 258 S C -0.266 174.386 174.600 0.087 0.000 1.214 258 S CA -0.256 57.981 58.200 0.061 0.000 1.137 258 S CB -0.882 62.352 63.200 0.057 0.000 1.009 258 S HN 0.702 nan 8.310 nan 0.000 0.512 259 A N 4.672 127.538 122.820 0.078 0.000 2.567 259 A HA 0.339 4.659 4.320 -0.000 0.000 0.263 259 A C 0.865 178.543 177.584 0.156 0.000 1.030 259 A CA 0.826 52.930 52.037 0.112 0.000 0.833 259 A CB -0.778 18.277 19.000 0.092 0.000 0.924 259 A HN 1.271 nan 8.150 nan 0.000 0.518 260 Q N 4.495 124.442 119.800 0.245 0.000 2.293 260 Q HA 0.471 4.811 4.340 -0.000 0.000 0.263 260 Q C -2.132 174.044 176.000 0.294 0.000 1.002 260 Q CA -1.701 54.250 55.803 0.246 0.000 0.910 260 Q CB -0.867 28.041 28.738 0.282 0.000 1.185 260 Q HN 0.746 nan 8.270 nan 0.000 0.401 261 P HA -0.149 nan 4.420 nan 0.000 0.261 261 P C 0.637 178.017 177.300 0.133 0.000 1.140 261 P CA 0.271 63.428 63.100 0.096 0.000 0.757 261 P CB 0.398 32.104 31.700 0.011 0.000 0.735 262 I N 4.267 124.958 120.570 0.203 0.000 2.530 262 I HA -0.242 3.928 4.170 -0.000 0.000 0.257 262 I C 1.387 177.554 176.117 0.084 0.000 1.179 262 I CA 1.676 63.149 61.300 0.288 0.000 1.440 262 I CB -0.482 37.608 38.000 0.150 0.000 1.087 262 I HN 0.291 nan 8.210 nan 0.000 0.440 263 E N 0.394 120.574 120.200 -0.034 0.000 2.401 263 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 263 E C 1.968 178.459 176.600 -0.181 0.000 1.023 263 E CA 0.736 57.068 56.400 -0.113 0.000 0.859 263 E CB -0.320 29.316 29.700 -0.107 0.000 0.780 263 E HN 0.519 nan 8.360 nan 0.000 0.523 264 K N -0.673 119.549 120.400 -0.297 0.000 2.323 264 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 264 K C 0.616 176.835 176.600 -0.635 0.000 1.043 264 K CA 0.491 56.460 56.287 -0.530 0.000 0.997 264 K CB 0.235 32.267 32.500 -0.781 0.000 0.807 264 K HN 0.106 nan 8.250 nan 0.000 0.497 265 F N -0.052 119.847 119.950 -0.085 0.000 2.559 265 F HA 0.154 4.681 4.527 -0.000 0.000 0.286 265 F C 0.505 176.220 175.800 -0.142 0.000 1.108 265 F CA -0.264 57.669 58.000 -0.112 0.000 1.436 265 F CB 0.652 39.577 39.000 -0.124 0.000 1.130 265 F HN -0.334 nan 8.300 nan 0.000 0.584 266 V N 1.650 121.573 119.914 0.014 0.000 2.326 266 V HA 0.265 4.385 4.120 -0.000 0.000 0.281 266 V C -0.028 175.981 176.094 -0.142 0.000 1.015 266 V CA -1.055 61.206 62.300 -0.065 0.000 0.823 266 V CB 0.764 32.541 31.823 -0.077 0.000 1.009 266 V HN 0.251 nan 8.190 nan 0.000 0.436 267 T N 1.261 115.737 114.554 -0.129 0.000 2.884 267 T HA 0.312 4.662 4.350 -0.000 0.000 0.298 267 T C -0.144 174.417 174.700 -0.232 0.000 0.998 267 T CA -0.344 61.660 62.100 -0.159 0.000 1.124 267 T CB 0.488 69.290 68.868 -0.109 0.000 0.931 267 T HN 0.756 nan 8.240 nan 0.000 0.531 268 D N 0.779 121.019 120.400 -0.267 0.000 3.729 268 D HA -0.157 4.483 4.640 -0.000 0.000 0.242 268 D C -0.733 175.145 176.300 -0.703 0.000 1.091 268 D CA 0.529 54.331 54.000 -0.329 0.000 1.096 268 D CB -0.788 39.895 40.800 -0.196 0.000 0.901 268 D HN 0.826 nan 8.370 nan 0.000 0.416 269 I N 0.873 121.018 120.570 -0.709 0.000 2.569 269 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 269 I C -0.219 175.629 176.117 -0.448 0.000 1.088 269 I CA -0.764 59.902 61.300 -1.057 0.000 1.047 269 I CB 1.425 38.828 38.000 -0.994 0.000 1.237 269 I HN -0.134 nan 8.210 nan 0.000 0.421 270 D N 5.615 125.867 120.400 -0.248 0.000 2.346 270 D HA -0.002 4.638 4.640 -0.000 0.000 0.236 270 D C 0.794 177.083 176.300 -0.018 0.000 1.259 270 D CA -0.046 53.940 54.000 -0.024 0.000 0.898 270 D CB 0.634 41.537 40.800 0.172 0.000 1.178 270 D HN 0.454 nan 8.370 nan 0.000 0.457 271 E N -0.272 119.943 120.200 0.024 0.000 2.285 271 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 271 E C 1.902 178.551 176.600 0.082 0.000 0.997 271 E CA 0.283 56.700 56.400 0.028 0.000 0.845 271 E CB 0.063 29.777 29.700 0.023 0.000 0.782 271 E HN 0.439 nan 8.360 nan 0.000 0.491 272 L N -0.408 120.901 121.223 0.143 0.000 2.022 272 L HA 0.001 4.341 4.340 -0.000 0.000 0.204 272 L C 2.430 179.442 176.870 0.236 0.000 1.076 272 L CA 1.122 56.107 54.840 0.242 0.000 0.749 272 L CB -0.832 41.407 42.059 0.299 0.000 0.903 272 L HN 0.172 nan 8.230 nan 0.000 0.439 273 G N 0.488 109.414 108.800 0.210 0.000 2.545 273 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.222 273 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.222 273 G C 1.525 176.426 174.900 0.001 0.000 1.126 273 G CA 1.497 46.541 45.100 -0.093 0.000 0.754 273 G HN 0.269 nan 8.290 nan 0.000 0.583 274 K N 1.147 121.556 120.400 0.015 0.000 2.015 274 K HA -0.202 4.118 4.320 -0.000 0.000 0.216 274 K C 2.120 178.748 176.600 0.046 0.000 1.052 274 K CA 2.221 58.507 56.287 -0.003 0.000 0.937 274 K CB -0.776 31.723 32.500 -0.001 0.000 0.719 274 K HN 0.265 nan 8.250 nan 0.000 0.446 275 D N -0.195 120.265 120.400 0.099 0.000 2.144 275 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 275 D C 1.993 178.353 176.300 0.100 0.000 0.984 275 D CA 1.287 55.378 54.000 0.151 0.000 0.834 275 D CB -0.042 40.916 40.800 0.263 0.000 0.955 275 D HN 0.276 nan 8.370 nan 0.000 0.465 276 L N 0.610 121.784 121.223 -0.081 0.000 2.017 276 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 276 L C 2.412 179.260 176.870 -0.037 0.000 1.073 276 L CA 1.240 55.877 54.840 -0.339 0.000 0.745 276 L CB -0.850 40.813 42.059 -0.660 0.000 0.894 276 L HN 0.088 nan 8.230 nan 0.000 0.432 277 L N -0.818 120.499 121.223 0.156 0.000 2.141 277 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 277 L C 1.971 178.882 176.870 0.069 0.000 1.094 277 L CA 1.650 56.606 54.840 0.192 0.000 0.763 277 L CB -0.482 41.627 42.059 0.083 0.000 0.908 277 L HN 0.270 nan 8.230 nan 0.000 0.437 278 L N -1.135 120.127 121.223 0.065 0.000 2.612 278 L HA -0.024 4.316 4.340 -0.000 0.000 0.230 278 L C 1.831 178.758 176.870 0.094 0.000 1.140 278 L CA 0.179 55.066 54.840 0.079 0.000 0.896 278 L CB -0.261 41.848 42.059 0.084 0.000 1.065 278 L HN 0.189 nan 8.230 nan 0.000 0.447 279 K N -0.855 119.592 120.400 0.078 0.000 2.335 279 K HA 0.072 4.392 4.320 -0.000 0.000 0.195 279 K C 1.840 178.490 176.600 0.084 0.000 1.058 279 K CA 0.558 56.900 56.287 0.091 0.000 0.988 279 K CB 0.190 32.744 32.500 0.090 0.000 0.880 279 K HN 0.190 nan 8.250 nan 0.000 0.513 280 C N -0.020 119.310 119.300 0.050 0.000 2.527 280 C HA 0.274 4.734 4.460 -0.000 0.000 0.280 280 C C 1.083 176.096 174.990 0.038 0.000 1.353 280 C CA -0.245 58.795 59.018 0.037 0.000 1.749 280 C CB -0.265 27.459 27.740 -0.027 0.000 2.088 280 C HN 0.227 nan 8.230 nan 0.000 0.508 281 L N 2.119 123.331 121.223 -0.019 0.000 2.990 281 L HA 0.189 4.529 4.340 -0.000 0.000 0.231 281 L C -0.019 177.017 176.870 0.276 0.000 1.341 281 L CA 0.236 55.010 54.840 -0.110 0.000 1.208 281 L CB -0.754 41.157 42.059 -0.246 0.000 1.571 281 L HN 0.306 nan 8.230 nan 0.000 0.453 282 T N -1.367 113.398 114.554 0.353 0.000 2.918 282 T HA 0.161 4.511 4.350 -0.000 0.000 0.283 282 T C 0.536 175.467 174.700 0.385 0.000 1.001 282 T CA -0.400 61.887 62.100 0.311 0.000 1.041 282 T CB 2.077 71.066 68.868 0.200 0.000 1.028 282 T HN 0.115 nan 8.240 nan 0.000 0.511 283 F N 1.428 121.451 119.950 0.120 0.000 2.123 283 F HA 0.195 4.722 4.527 -0.000 0.000 0.289 283 F C 1.279 177.017 175.800 -0.104 0.000 1.099 283 F CA 0.409 58.384 58.000 -0.041 0.000 1.234 283 F CB -0.063 38.891 39.000 -0.077 0.000 1.034 283 F HN 0.437 nan 8.300 nan 0.000 0.479 284 N N 2.889 121.588 118.700 -0.001 0.000 2.416 284 N HA 0.023 4.763 4.740 -0.000 0.000 0.271 284 N C -1.839 173.606 175.510 -0.108 0.000 1.245 284 N CA -1.565 51.414 53.050 -0.118 0.000 0.940 284 N CB 0.701 39.213 38.487 0.041 0.000 1.175 284 N HN 0.130 nan 8.380 nan 0.000 0.483 285 P HA -0.100 nan 4.420 nan 0.000 0.222 285 P C 0.645 177.918 177.300 -0.046 0.000 1.147 285 P CA 0.725 63.759 63.100 -0.109 0.000 0.790 285 P CB 0.165 31.763 31.700 -0.170 0.000 0.780 286 A N -0.576 122.216 122.820 -0.046 0.000 2.172 286 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 286 A C 2.032 179.627 177.584 0.018 0.000 1.154 286 A CA 1.418 53.448 52.037 -0.011 0.000 0.701 286 A CB -0.581 18.414 19.000 -0.008 0.000 0.789 286 A HN 0.116 nan 8.150 nan 0.000 0.465 287 K N -0.994 119.423 120.400 0.029 0.000 2.344 287 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 287 K C 0.912 177.553 176.600 0.069 0.000 1.132 287 K CA -0.073 56.247 56.287 0.055 0.000 0.935 287 K CB 0.066 32.608 32.500 0.070 0.000 1.089 287 K HN 0.348 nan 8.250 nan 0.000 0.496 288 R N 2.413 122.956 120.500 0.072 0.000 2.912 288 R HA -0.118 4.222 4.340 -0.000 0.000 0.308 288 R C -0.119 176.235 176.300 0.090 0.000 0.787 288 R CA 0.109 56.266 56.100 0.094 0.000 1.117 288 R CB -0.629 29.733 30.300 0.103 0.000 0.893 288 R HN 0.244 nan 8.270 nan 0.000 0.401 289 I N 3.784 124.414 120.570 0.100 0.000 3.055 289 I HA -0.187 3.983 4.170 -0.000 0.000 0.308 289 I C 0.305 176.485 176.117 0.105 0.000 1.224 289 I CA 1.022 62.385 61.300 0.106 0.000 1.443 289 I CB 0.521 38.592 38.000 0.117 0.000 1.318 289 I HN 0.840 nan 8.210 nan 0.000 0.577 290 S N 5.882 121.654 115.700 0.120 0.000 2.554 290 S HA 0.474 4.944 4.470 -0.000 0.000 0.278 290 S C 0.966 175.653 174.600 0.145 0.000 1.242 290 S CA -0.315 57.969 58.200 0.140 0.000 1.051 290 S CB 1.789 65.082 63.200 0.155 0.000 0.986 290 S HN 0.837 nan 8.310 nan 0.000 0.502 291 A N 1.988 124.896 122.820 0.147 0.000 1.971 291 A HA -0.161 4.159 4.320 -0.000 0.000 0.222 291 A C 1.753 179.376 177.584 0.065 0.000 1.182 291 A CA 2.072 54.147 52.037 0.063 0.000 0.649 291 A CB -1.420 17.572 19.000 -0.014 0.000 0.818 291 A HN 1.053 nan 8.150 nan 0.000 0.458 292 Y N 1.908 122.219 120.300 0.019 0.000 2.034 292 Y HA -0.267 4.283 4.550 -0.000 0.000 0.269 292 Y C 2.989 178.914 175.900 0.041 0.000 1.125 292 Y CA 2.385 60.493 58.100 0.013 0.000 1.097 292 Y CB -0.811 37.666 38.460 0.028 0.000 0.978 292 Y HN 0.410 nan 8.280 nan 0.000 0.480 293 S N 0.449 116.157 115.700 0.014 0.000 2.442 293 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 293 S C 2.117 176.753 174.600 0.060 0.000 1.007 293 S CA 0.714 58.895 58.200 -0.033 0.000 0.965 293 S CB -1.036 62.233 63.200 0.114 0.000 0.773 293 S HN 0.553 nan 8.310 nan 0.000 0.504 294 A N 2.054 124.928 122.820 0.090 0.000 1.972 294 A HA 0.150 4.470 4.320 -0.000 0.000 0.219 294 A C 2.178 179.925 177.584 0.271 0.000 1.169 294 A CA 1.173 53.314 52.037 0.174 0.000 0.635 294 A CB -0.709 18.347 19.000 0.094 0.000 0.810 294 A HN 0.578 nan 8.150 nan 0.000 0.446 295 L N -0.458 120.791 121.223 0.043 0.000 2.395 295 L HA -0.020 4.320 4.340 -0.000 0.000 0.218 295 L C 1.784 178.731 176.870 0.128 0.000 1.130 295 L CA 0.922 55.740 54.840 -0.037 0.000 0.826 295 L CB -0.174 41.744 42.059 -0.235 0.000 0.941 295 L HN 0.260 nan 8.230 nan 0.000 0.451 296 S N -2.279 113.460 115.700 0.066 0.000 2.575 296 S HA 0.016 4.486 4.470 -0.000 0.000 0.215 296 S C 0.643 175.348 174.600 0.174 0.000 0.966 296 S CA -0.227 58.007 58.200 0.056 0.000 0.911 296 S CB -0.425 62.732 63.200 -0.072 0.000 0.780 296 S HN 0.334 nan 8.310 nan 0.000 0.514 297 H N 2.585 121.791 119.070 0.226 0.000 2.722 297 H HA 0.170 4.726 4.556 -0.000 0.000 0.328 297 H C -2.074 173.376 175.328 0.202 0.000 1.067 297 H CA -1.667 54.507 56.048 0.209 0.000 1.447 297 H CB 1.210 31.101 29.762 0.215 0.000 1.469 297 H HN -0.105 nan 8.280 nan 0.000 0.544 298 P HA -0.272 nan 4.420 nan 0.000 0.219 298 P C 1.156 178.550 177.300 0.158 0.000 1.158 298 P CA 1.657 64.753 63.100 -0.006 0.000 0.895 298 P CB -0.335 31.267 31.700 -0.163 0.000 0.792 299 Y N -1.089 119.347 120.300 0.226 0.000 2.425 299 Y HA -0.166 4.384 4.550 -0.000 0.000 0.285 299 Y C 0.545 176.283 175.900 -0.270 0.000 1.170 299 Y CA 0.831 58.886 58.100 -0.075 0.000 1.304 299 Y CB -0.684 37.601 38.460 -0.292 0.000 0.972 299 Y HN -0.200 nan 8.280 nan 0.000 0.558 300 F N 0.000 119.972 119.950 0.036 0.000 2.286 300 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 300 F CA 0.000 57.911 58.000 -0.149 0.000 1.383 300 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 300 F HN 0.000 nan 8.300 nan 0.000 0.574