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 3lgs_1_D DATA FIRST_RESID 23 DATA SEQUENCE LRPISSVVFV IAMQAEALPL VNKFGLSETT DSPLGKGLPW VLYHGVHKDL DATA SEQUENCE RINVVCPGRD AALGIDSVGT VPASLITFAS IQALKPDIII NAGTCGGFKV DATA SEQUENCE KGANIGDVFL VSDVVFHDRR IPIPMFDLYG VGLRQAFSTP NLLKELNLKI DATA SEQUENCE GRLSTGDSLD MSTQDETLII ANDATLKDME GAAVAYVADL LKIPVVFLKA DATA SEQUENCE VTDLVDGDKP TAEEFLQNLT VVTAALEGTA TKVINFINGR NLSDL 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.868 176.870 -0.003 0.000 1.165 23 L CA 0.000 54.843 54.840 0.004 0.000 0.813 23 L CB 0.000 42.062 42.059 0.006 0.000 0.961 24 R N 0.467 120.961 120.500 -0.010 0.000 2.531 24 R HA 0.791 5.131 4.340 0.000 0.000 0.273 24 R C -2.570 173.719 176.300 -0.019 0.000 1.070 24 R CA -1.331 54.761 56.100 -0.014 0.000 1.112 24 R CB -1.112 29.178 30.300 -0.016 0.000 1.049 24 R HN 0.437 nan 8.270 nan 0.000 0.508 25 P HA 0.147 nan 4.420 nan 0.000 0.269 25 P C -0.292 176.989 177.300 -0.032 0.000 1.209 25 P CA -0.310 62.775 63.100 -0.025 0.000 0.776 25 P CB 0.278 31.963 31.700 -0.025 0.000 0.876 26 I N 1.583 122.130 120.570 -0.038 0.000 2.742 26 I HA -0.119 4.051 4.170 0.000 0.000 0.287 26 I C 1.351 177.447 176.117 -0.036 0.000 1.186 26 I CA 0.997 62.268 61.300 -0.049 0.000 1.417 26 I CB 0.056 38.022 38.000 -0.056 0.000 1.377 26 I HN 0.438 nan 8.210 nan 0.000 0.556 27 S N 2.268 117.946 115.700 -0.037 0.000 2.632 27 S HA 0.173 4.643 4.470 0.000 0.000 0.237 27 S C 0.438 175.027 174.600 -0.019 0.000 1.037 27 S CA -0.359 57.828 58.200 -0.022 0.000 1.009 27 S CB 0.651 63.840 63.200 -0.019 0.000 0.974 27 S HN 0.557 nan 8.310 nan 0.000 0.544 28 S N 1.245 116.924 115.700 -0.035 0.000 2.668 28 S HA 0.627 5.097 4.470 0.000 0.000 0.277 28 S C -1.020 173.545 174.600 -0.058 0.000 1.170 28 S CA -0.437 57.743 58.200 -0.033 0.000 0.994 28 S CB 1.433 64.613 63.200 -0.033 0.000 1.051 28 S HN 0.918 nan 8.310 nan 0.000 0.484 29 V N 2.601 122.488 119.914 -0.045 0.000 2.604 29 V HA 0.905 5.025 4.120 0.000 0.000 0.305 29 V C -0.837 175.228 176.094 -0.047 0.000 1.043 29 V CA -0.632 61.616 62.300 -0.087 0.000 0.888 29 V CB 1.607 33.368 31.823 -0.104 0.000 0.995 29 V HN 0.523 nan 8.190 nan 0.000 0.429 30 V N 5.361 125.210 119.914 -0.109 0.000 2.409 30 V HA 0.524 4.644 4.120 0.000 0.000 0.291 30 V C -0.577 175.446 176.094 -0.118 0.000 1.020 30 V CA -0.232 62.043 62.300 -0.043 0.000 0.848 30 V CB 1.392 33.185 31.823 -0.051 0.000 0.990 30 V HN 0.796 nan 8.190 nan 0.000 0.430 31 F N 3.845 123.765 119.950 -0.050 0.000 2.404 31 F HA 0.481 5.009 4.527 0.000 0.000 0.345 31 F C 0.318 176.103 175.800 -0.026 0.000 1.110 31 F CA -0.405 57.570 58.000 -0.042 0.000 1.130 31 F CB 1.634 40.617 39.000 -0.030 0.000 1.129 31 F HN 0.164 nan 8.300 nan 0.000 0.500 32 V N 6.105 126.084 119.914 0.108 0.000 2.328 32 V HA 0.411 4.531 4.120 0.000 0.000 0.278 32 V C -0.062 176.100 176.094 0.113 0.000 1.021 32 V CA -0.550 61.791 62.300 0.068 0.000 0.838 32 V CB 0.877 32.699 31.823 -0.002 0.000 0.999 32 V HN 0.513 nan 8.190 nan 0.000 0.447 33 I N 3.330 123.967 120.570 0.112 0.000 2.466 33 I HA 0.497 4.667 4.170 0.000 0.000 0.289 33 I C 1.080 177.247 176.117 0.083 0.000 1.026 33 I CA -0.556 60.812 61.300 0.113 0.000 1.078 33 I CB 2.152 40.224 38.000 0.120 0.000 1.249 33 I HN 0.591 nan 8.210 nan 0.000 0.429 34 A N 6.968 129.836 122.820 0.080 0.000 1.872 34 A HA 0.151 4.471 4.320 0.000 0.000 0.214 34 A C 1.004 178.639 177.584 0.085 0.000 1.187 34 A CA 1.050 53.128 52.037 0.069 0.000 0.614 34 A CB -0.008 19.033 19.000 0.069 0.000 0.826 34 A HN 0.665 nan 8.150 nan 0.000 0.442 35 M N -0.610 119.049 119.600 0.098 0.000 2.300 35 M HA 0.241 4.721 4.480 0.000 0.000 0.348 35 M C 0.765 177.121 176.300 0.093 0.000 1.151 35 M CA -0.285 55.076 55.300 0.101 0.000 1.046 35 M CB 1.748 34.416 32.600 0.114 0.000 1.647 35 M HN 0.430 nan 8.290 nan 0.000 0.451 36 Q N 2.229 122.088 119.800 0.098 0.000 2.119 36 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 36 Q C 1.809 177.847 176.000 0.064 0.000 0.972 36 Q CA 2.038 57.908 55.803 0.111 0.000 0.847 36 Q CB 0.139 28.954 28.738 0.130 0.000 0.903 36 Q HN 0.960 nan 8.270 nan 0.000 0.433 37 A N 0.533 123.380 122.820 0.044 0.000 2.067 37 A HA -0.176 4.144 4.320 0.000 0.000 0.219 37 A C 1.598 179.181 177.584 -0.002 0.000 1.158 37 A CA 1.309 53.353 52.037 0.011 0.000 0.661 37 A CB -0.305 18.697 19.000 0.004 0.000 0.801 37 A HN 0.483 nan 8.150 nan 0.000 0.452 38 E N -0.320 119.892 120.200 0.019 0.000 2.208 38 E HA -0.003 4.347 4.350 0.000 0.000 0.193 38 E C 2.131 178.720 176.600 -0.018 0.000 0.988 38 E CA 0.727 57.136 56.400 0.014 0.000 0.828 38 E CB -0.154 29.577 29.700 0.052 0.000 0.763 38 E HN 0.638 nan 8.360 nan 0.000 0.478 39 A N 0.901 123.707 122.820 -0.023 0.000 1.935 39 A HA -0.026 4.294 4.320 0.000 0.000 0.214 39 A C 2.093 179.554 177.584 -0.205 0.000 1.178 39 A CA 0.314 52.297 52.037 -0.091 0.000 0.640 39 A CB -0.401 18.594 19.000 -0.008 0.000 0.825 39 A HN 0.150 nan 8.150 nan 0.000 0.447 40 L N 0.201 121.319 121.223 -0.175 0.000 2.013 40 L HA -0.126 4.214 4.340 0.000 0.000 0.212 40 L C -0.686 176.077 176.870 -0.178 0.000 1.073 40 L CA 2.096 56.807 54.840 -0.215 0.000 0.753 40 L CB -0.778 41.212 42.059 -0.114 0.000 0.890 40 L HN 0.217 nan 8.230 nan 0.000 0.432 41 P HA -0.214 nan 4.420 nan 0.000 0.216 41 P C 1.692 178.924 177.300 -0.113 0.000 1.153 41 P CA 1.288 64.328 63.100 -0.101 0.000 0.858 41 P CB 0.008 31.664 31.700 -0.074 0.000 0.789 42 L N -0.985 120.155 121.223 -0.139 0.000 2.109 42 L HA -0.078 4.262 4.340 0.000 0.000 0.207 42 L C 2.244 179.050 176.870 -0.107 0.000 1.086 42 L CA 1.499 56.263 54.840 -0.127 0.000 0.760 42 L CB -1.085 40.817 42.059 -0.261 0.000 0.910 42 L HN -0.211 nan 8.230 nan 0.000 0.437 43 V N 0.070 119.848 119.914 -0.226 0.000 2.255 43 V HA -0.354 3.766 4.120 0.000 0.000 0.247 43 V C 2.169 178.178 176.094 -0.141 0.000 1.051 43 V CA 2.388 64.533 62.300 -0.259 0.000 1.018 43 V CB -0.907 30.561 31.823 -0.591 0.000 0.641 43 V HN 0.553 nan 8.190 nan 0.000 0.445 44 N N -0.142 118.472 118.700 -0.144 0.000 2.120 44 N HA -0.232 4.508 4.740 0.000 0.000 0.188 44 N C 1.876 177.320 175.510 -0.109 0.000 1.024 44 N CA 1.286 54.272 53.050 -0.106 0.000 0.852 44 N CB -0.193 38.235 38.487 -0.099 0.000 1.003 44 N HN 0.328 nan 8.380 nan 0.000 0.424 45 K N 0.673 120.995 120.400 -0.130 0.000 2.063 45 K HA -0.072 4.248 4.320 0.000 0.000 0.208 45 K C 0.628 176.986 176.600 -0.404 0.000 1.048 45 K CA 1.421 57.558 56.287 -0.250 0.000 0.928 45 K CB -0.124 32.229 32.500 -0.245 0.000 0.713 45 K HN 0.142 nan 8.250 nan 0.000 0.442 46 F N -0.285 119.570 119.950 -0.158 0.000 2.641 46 F HA 0.297 4.824 4.527 0.000 0.000 0.302 46 F C 1.063 176.812 175.800 -0.085 0.000 1.098 46 F CA 0.186 58.091 58.000 -0.159 0.000 1.318 46 F CB 0.645 39.515 39.000 -0.216 0.000 1.035 46 F HN 0.210 nan 8.300 nan 0.000 0.551 47 G N 1.721 110.531 108.800 0.017 0.000 2.341 47 G HA2 -0.317 3.643 3.960 0.000 0.000 0.292 47 G HA3 -0.317 3.643 3.960 0.000 0.000 0.292 47 G C 0.298 175.200 174.900 0.003 0.000 1.021 47 G CA -0.003 45.100 45.100 0.004 0.000 0.905 47 G HN 0.334 nan 8.290 nan 0.000 0.508 48 L N -0.073 121.149 121.223 -0.001 0.000 2.452 48 L HA 0.457 4.797 4.340 0.000 0.000 0.267 48 L C 0.831 177.674 176.870 -0.044 0.000 1.188 48 L CA -0.180 54.640 54.840 -0.032 0.000 0.821 48 L CB 0.960 43.022 42.059 0.005 0.000 1.102 48 L HN 0.165 nan 8.230 nan 0.000 0.470 49 S N 0.167 115.770 115.700 -0.161 0.000 2.537 49 S HA 0.218 4.688 4.470 0.000 0.000 0.301 49 S C -0.436 174.219 174.600 0.093 0.000 1.092 49 S CA -0.726 57.419 58.200 -0.091 0.000 1.048 49 S CB 1.698 64.757 63.200 -0.234 0.000 1.053 49 S HN 0.553 nan 8.310 nan 0.000 0.501 50 E N 1.762 122.076 120.200 0.190 0.000 2.299 50 E HA 0.112 4.462 4.350 0.000 0.000 0.272 50 E C -0.566 176.109 176.600 0.124 0.000 1.043 50 E CA -0.150 56.308 56.400 0.098 0.000 0.895 50 E CB 0.408 30.146 29.700 0.063 0.000 1.011 50 E HN 0.454 nan 8.360 nan 0.000 0.432 51 T N 3.632 118.256 114.554 0.116 0.000 2.916 51 T HA 0.013 4.363 4.350 0.000 0.000 0.303 51 T C 1.182 175.903 174.700 0.035 0.000 1.025 51 T CA 0.299 62.464 62.100 0.108 0.000 1.142 51 T CB 0.961 69.857 68.868 0.047 0.000 0.947 51 T HN 0.685 nan 8.240 nan 0.000 0.544 52 T N -1.766 112.807 114.554 0.032 0.000 2.990 52 T HA 0.030 4.381 4.350 0.000 0.000 0.250 52 T C 1.089 175.789 174.700 -0.000 0.000 1.041 52 T CA -0.062 62.048 62.100 0.017 0.000 1.010 52 T CB 0.135 69.019 68.868 0.028 0.000 1.003 52 T HN 0.629 nan 8.240 nan 0.000 0.499 53 D N 1.456 121.850 120.400 -0.011 0.000 2.358 53 D HA 0.097 4.737 4.640 0.000 0.000 0.224 53 D C 0.064 176.354 176.300 -0.017 0.000 1.123 53 D CA -0.173 53.816 54.000 -0.017 0.000 0.833 53 D CB -0.592 40.193 40.800 -0.025 0.000 0.946 53 D HN 0.236 nan 8.370 nan 0.000 0.505 54 S N 1.509 117.203 115.700 -0.012 0.000 3.447 54 S HA -0.122 4.348 4.470 0.000 0.000 0.371 54 S C -1.303 173.296 174.600 -0.001 0.000 0.951 54 S CA 0.528 58.723 58.200 -0.009 0.000 1.269 54 S CB -0.956 62.227 63.200 -0.028 0.000 0.919 54 S HN 0.486 nan 8.310 nan 0.000 0.516 55 P HA -0.013 nan 4.420 nan 0.000 0.223 55 P C 1.032 178.357 177.300 0.042 0.000 1.151 55 P CA 0.755 63.861 63.100 0.011 0.000 0.787 55 P CB 0.031 31.729 31.700 -0.003 0.000 0.788 56 L N -1.875 119.402 121.223 0.091 0.000 2.567 56 L HA 0.386 4.726 4.340 0.000 0.000 0.225 56 L C 1.128 178.051 176.870 0.089 0.000 1.119 56 L CA 0.276 55.222 54.840 0.175 0.000 0.871 56 L CB -0.440 41.861 42.059 0.402 0.000 1.036 56 L HN 0.075 nan 8.230 nan 0.000 0.459 57 G N 0.080 108.870 108.800 -0.017 0.000 2.333 57 G HA2 -0.005 3.955 3.960 0.000 0.000 0.330 57 G HA3 -0.005 3.955 3.960 0.000 0.000 0.330 57 G C -1.497 173.319 174.900 -0.141 0.000 1.465 57 G CA -0.962 44.079 45.100 -0.098 0.000 0.996 57 G HN -0.125 nan 8.290 nan 0.000 0.655 58 K N -0.046 120.279 120.400 -0.125 0.000 2.276 58 K HA 0.506 4.826 4.320 0.000 0.000 0.283 58 K C 1.300 177.815 176.600 -0.142 0.000 1.044 58 K CA 1.129 57.352 56.287 -0.108 0.000 0.944 58 K CB 0.934 33.390 32.500 -0.074 0.000 1.012 58 K HN 2.102 nan 8.250 nan 0.000 0.472 59 G N 2.842 111.571 108.800 -0.119 0.000 2.203 59 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 59 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 59 G C -0.055 174.742 174.900 -0.172 0.000 1.012 59 G CA 0.144 45.175 45.100 -0.116 0.000 0.749 59 G HN 0.442 nan 8.290 nan 0.000 0.512 60 L N 0.005 121.072 121.223 -0.261 0.000 2.399 60 L HA 0.396 4.737 4.340 0.000 0.000 0.266 60 L C -0.287 176.443 176.870 -0.233 0.000 1.114 60 L CA -1.847 52.736 54.840 -0.428 0.000 0.804 60 L CB 0.960 42.458 42.059 -0.936 0.000 1.146 60 L HN -0.041 nan 8.230 nan 0.000 0.451 61 P HA -0.020 nan 4.420 nan 0.000 0.249 61 P C -0.405 177.010 177.300 0.191 0.000 1.229 61 P CA -0.012 63.113 63.100 0.041 0.000 0.788 61 P CB 0.115 31.871 31.700 0.093 0.000 1.072 62 W N 0.862 122.165 121.300 0.006 0.000 2.170 62 W HA 0.180 4.840 4.660 0.000 0.000 0.342 62 W C 0.272 176.767 176.519 -0.040 0.000 1.294 62 W CA -0.587 56.758 57.345 -0.000 0.000 1.246 62 W CB -0.222 29.244 29.460 0.010 0.000 1.156 62 W HN -0.327 nan 8.180 nan 0.000 0.572 63 V N 4.836 124.840 119.914 0.150 0.000 2.540 63 V HA 0.419 4.539 4.120 0.000 0.000 0.302 63 V C -0.709 175.283 176.094 -0.170 0.000 1.035 63 V CA -1.029 61.224 62.300 -0.079 0.000 0.873 63 V CB 1.493 33.228 31.823 -0.147 0.000 0.992 63 V HN 0.311 nan 8.190 nan 0.000 0.428 64 L N 5.799 126.872 121.223 -0.251 0.000 2.362 64 L HA 0.688 5.028 4.340 0.000 0.000 0.275 64 L C -1.476 175.235 176.870 -0.265 0.000 0.998 64 L CA -0.141 54.606 54.840 -0.155 0.000 0.820 64 L CB 1.655 43.717 42.059 0.005 0.000 1.270 64 L HN 0.558 nan 8.230 nan 0.000 0.415 65 Y N 4.146 124.510 120.300 0.107 0.000 2.364 65 Y HA 0.600 5.151 4.550 0.000 0.000 0.340 65 Y C 0.022 175.991 175.900 0.114 0.000 0.975 65 Y CA -0.658 57.495 58.100 0.088 0.000 1.089 65 Y CB 1.354 39.829 38.460 0.026 0.000 1.192 65 Y HN 0.618 nan 8.280 nan 0.000 0.454 66 H N 0.340 119.514 119.070 0.173 0.000 2.747 66 H HA 0.944 5.500 4.556 0.000 0.000 0.371 66 H C -0.887 174.502 175.328 0.103 0.000 1.161 66 H CA -1.275 54.839 56.048 0.110 0.000 1.167 66 H CB 2.178 31.983 29.762 0.072 0.000 1.732 66 H HN 0.848 nan 8.280 nan 0.000 0.544 67 G N 0.176 109.039 108.800 0.105 0.000 2.547 67 G HA2 0.424 4.384 3.960 0.000 0.000 0.291 67 G HA3 0.424 4.384 3.960 0.000 0.000 0.291 67 G C -1.983 172.989 174.900 0.120 0.000 1.471 67 G CA -0.531 44.606 45.100 0.062 0.000 0.798 67 G HN 0.554 nan 8.290 nan 0.000 0.504 68 V N 0.808 120.795 119.914 0.122 0.000 2.443 68 V HA 0.599 4.719 4.120 0.000 0.000 0.293 68 V C -0.812 175.380 176.094 0.164 0.000 1.021 68 V CA -0.706 61.667 62.300 0.121 0.000 0.848 68 V CB 1.405 33.280 31.823 0.087 0.000 0.998 68 V HN 0.996 nan 8.190 nan 0.000 0.424 69 H N 4.797 123.912 119.070 0.075 0.000 2.727 69 H HA 0.529 5.085 4.556 0.000 0.000 0.330 69 H C 0.462 175.842 175.328 0.087 0.000 0.986 69 H CA -0.311 55.806 56.048 0.116 0.000 1.251 69 H CB 0.819 30.718 29.762 0.228 0.000 1.493 69 H HN 0.700 nan 8.280 nan 0.000 0.515 70 K N 2.159 122.341 120.400 -0.365 0.000 1.804 70 K HA -0.291 4.029 4.320 0.000 0.000 0.138 70 K C 0.166 176.723 176.600 -0.072 0.000 0.925 70 K CA 2.141 58.286 56.287 -0.235 0.000 0.308 70 K CB -1.091 31.242 32.500 -0.278 0.000 0.710 70 K HN 0.730 nan 8.250 nan 0.000 0.806 71 D N 1.162 121.546 120.400 -0.027 0.000 2.350 71 D HA 0.118 4.759 4.640 0.000 0.000 0.213 71 D C 0.314 176.625 176.300 0.018 0.000 1.031 71 D CA 0.577 54.575 54.000 -0.004 0.000 0.861 71 D CB 0.129 40.924 40.800 -0.008 0.000 0.926 71 D HN 0.138 nan 8.370 nan 0.000 0.520 72 L N 1.371 122.625 121.223 0.051 0.000 2.287 72 L HA 0.323 4.663 4.340 0.000 0.000 0.287 72 L C 0.569 177.476 176.870 0.061 0.000 1.022 72 L CA -0.753 54.117 54.840 0.050 0.000 0.814 72 L CB 2.144 44.236 42.059 0.055 0.000 1.217 72 L HN -0.280 nan 8.230 nan 0.000 0.420 73 R N 3.961 124.486 120.500 0.041 0.000 2.442 73 R HA 0.425 4.765 4.340 0.000 0.000 0.291 73 R C -1.018 175.311 176.300 0.048 0.000 1.069 73 R CA -0.034 56.099 56.100 0.053 0.000 1.022 73 R CB 0.414 30.739 30.300 0.041 0.000 0.976 73 R HN 0.578 nan 8.270 nan 0.000 0.443 74 I N 4.455 125.063 120.570 0.063 0.000 2.436 74 I HA 0.292 4.462 4.170 0.000 0.000 0.289 74 I C -0.531 175.645 176.117 0.098 0.000 1.010 74 I CA -0.743 60.589 61.300 0.054 0.000 1.098 74 I CB 1.929 39.906 38.000 -0.040 0.000 1.266 74 I HN 0.578 nan 8.210 nan 0.000 0.434 75 N N 5.315 124.090 118.700 0.124 0.000 2.258 75 N HA 0.537 5.277 4.740 0.000 0.000 0.299 75 N C -1.295 174.330 175.510 0.192 0.000 1.047 75 N CA -0.436 52.705 53.050 0.151 0.000 0.814 75 N CB 3.249 41.806 38.487 0.117 0.000 1.413 75 N HN 0.137 nan 8.380 nan 0.000 0.478 76 V N 1.831 121.871 119.914 0.210 0.000 2.448 76 V HA 0.413 4.533 4.120 0.000 0.000 0.295 76 V C -0.181 176.050 176.094 0.228 0.000 1.025 76 V CA -0.763 61.677 62.300 0.234 0.000 0.859 76 V CB 2.040 33.975 31.823 0.186 0.000 0.988 76 V HN 0.354 nan 8.190 nan 0.000 0.431 77 V N 5.320 125.326 119.914 0.153 0.000 2.628 77 V HA 0.684 4.804 4.120 0.000 0.000 0.306 77 V C -0.574 175.554 176.094 0.057 0.000 1.045 77 V CA -0.124 62.220 62.300 0.072 0.000 0.905 77 V CB 1.770 33.589 31.823 -0.007 0.000 0.997 77 V HN 1.061 nan 8.190 nan 0.000 0.436 78 C N 7.045 126.369 119.300 0.039 0.000 2.634 78 C HA 0.539 4.999 4.460 0.000 0.000 0.313 78 C C -1.543 173.426 174.990 -0.034 0.000 1.198 78 C CA -0.884 58.158 59.018 0.040 0.000 1.605 78 C CB 2.382 30.201 27.740 0.132 0.000 2.196 78 C HN 0.783 nan 8.230 nan 0.000 0.486 79 P HA 0.140 nan 4.420 nan 0.000 0.241 79 P C 0.622 178.052 177.300 0.218 0.000 1.191 79 P CA 1.323 64.372 63.100 -0.086 0.000 0.771 79 P CB 0.104 31.774 31.700 -0.049 0.000 0.929 80 G N 0.988 109.891 108.800 0.172 0.000 2.758 80 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 80 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 80 G C -0.705 174.284 174.900 0.148 0.000 1.389 80 G CA -0.929 44.281 45.100 0.184 0.000 0.845 80 G HN 0.160 nan 8.290 nan 0.000 0.572 81 R N 0.572 121.143 120.500 0.118 0.000 2.442 81 R HA 0.232 4.572 4.340 0.000 0.000 0.291 81 R C 0.348 176.703 176.300 0.090 0.000 1.069 81 R CA -0.305 55.852 56.100 0.095 0.000 1.022 81 R CB 0.612 30.959 30.300 0.078 0.000 0.976 81 R HN 0.730 nan 8.270 nan 0.000 0.443 82 D N 1.338 121.787 120.400 0.082 0.000 2.455 82 D HA 0.037 4.677 4.640 0.000 0.000 0.241 82 D C 1.096 177.428 176.300 0.054 0.000 1.138 82 D CA 0.366 54.410 54.000 0.073 0.000 0.877 82 D CB 1.029 41.867 40.800 0.065 0.000 1.187 82 D HN 0.526 nan 8.370 nan 0.000 0.451 83 A N 3.848 126.695 122.820 0.046 0.000 1.877 83 A HA -0.044 4.276 4.320 0.000 0.000 0.216 83 A C 2.086 179.686 177.584 0.027 0.000 1.186 83 A CA 1.905 53.960 52.037 0.030 0.000 0.620 83 A CB -0.929 18.082 19.000 0.018 0.000 0.822 83 A HN 0.678 nan 8.150 nan 0.000 0.443 84 A N -1.038 121.799 122.820 0.028 0.000 1.872 84 A HA 0.206 4.526 4.320 0.000 0.000 0.214 84 A C 1.941 179.541 177.584 0.027 0.000 1.187 84 A CA 1.440 53.492 52.037 0.024 0.000 0.614 84 A CB -0.325 18.689 19.000 0.023 0.000 0.826 84 A HN 0.431 nan 8.150 nan 0.000 0.442 85 L N -2.153 119.090 121.223 0.033 0.000 2.664 85 L HA 0.319 4.659 4.340 0.000 0.000 0.233 85 L C 1.794 178.687 176.870 0.038 0.000 1.113 85 L CA 0.613 55.473 54.840 0.034 0.000 0.896 85 L CB 0.442 42.522 42.059 0.036 0.000 1.163 85 L HN 0.561 nan 8.230 nan 0.000 0.497 86 G N 1.163 109.988 108.800 0.042 0.000 2.377 86 G HA2 -0.355 3.605 3.960 0.000 0.000 0.250 86 G HA3 -0.355 3.605 3.960 0.000 0.000 0.250 86 G C 0.478 175.410 174.900 0.053 0.000 1.039 86 G CA 0.585 45.712 45.100 0.044 0.000 0.625 86 G HN 0.310 nan 8.290 nan 0.000 0.526 87 I N 0.147 120.751 120.570 0.056 0.000 3.138 87 I HA 0.548 4.718 4.170 0.000 0.000 0.288 87 I C 0.241 176.403 176.117 0.075 0.000 1.148 87 I CA -1.654 59.684 61.300 0.065 0.000 1.315 87 I CB 0.201 38.242 38.000 0.067 0.000 1.426 87 I HN 0.056 nan 8.210 nan 0.000 0.615 88 D N 2.057 122.508 120.400 0.084 0.000 2.423 88 D HA 0.016 4.656 4.640 0.000 0.000 0.238 88 D C -0.214 176.138 176.300 0.086 0.000 1.142 88 D CA 0.318 54.372 54.000 0.091 0.000 0.884 88 D CB 0.617 41.476 40.800 0.098 0.000 1.199 88 D HN 0.586 nan 8.370 nan 0.000 0.438 89 S N 1.142 116.898 115.700 0.092 0.000 4.120 89 S HA 0.177 4.647 4.470 0.000 0.000 0.196 89 S C 0.667 175.310 174.600 0.071 0.000 1.447 89 S CA -0.761 57.493 58.200 0.091 0.000 0.939 89 S CB -0.330 62.946 63.200 0.127 0.000 1.496 89 S HN 0.334 nan 8.310 nan 0.000 0.460 90 V N 0.107 120.056 119.914 0.059 0.000 3.385 90 V HA 0.949 5.069 4.120 0.000 0.000 0.301 90 V C 0.747 176.861 176.094 0.033 0.000 1.082 90 V CA 0.175 62.501 62.300 0.043 0.000 1.085 90 V CB -0.183 31.659 31.823 0.032 0.000 1.152 90 V HN 0.834 nan 8.190 nan 0.000 0.465 91 G N 1.164 109.977 108.800 0.022 0.000 2.612 91 G HA2 0.005 3.965 3.960 0.000 0.000 0.686 91 G HA3 0.005 3.965 3.960 0.000 0.000 0.686 91 G C 0.329 175.251 174.900 0.036 0.000 1.274 91 G CA 0.426 45.540 45.100 0.023 0.000 0.849 91 G HN 2.132 nan 8.290 nan 0.000 0.595 92 T N -2.456 112.126 114.554 0.048 0.000 2.821 92 T HA -0.017 4.333 4.350 0.000 0.000 0.267 92 T C 2.380 177.122 174.700 0.070 0.000 1.046 92 T CA 2.545 64.691 62.100 0.077 0.000 1.139 92 T CB -0.263 68.683 68.868 0.131 0.000 0.871 92 T HN 1.081 nan 8.240 nan 0.000 0.454 93 V N 3.116 123.063 119.914 0.056 0.000 2.237 93 V HA -0.054 4.066 4.120 0.000 0.000 0.245 93 V C -0.140 175.995 176.094 0.068 0.000 1.046 93 V CA 1.944 64.281 62.300 0.061 0.000 1.007 93 V CB -1.323 30.533 31.823 0.055 0.000 0.638 93 V HN 0.398 nan 8.190 nan 0.000 0.445 94 P HA -0.116 nan 4.420 nan 0.000 0.217 94 P C 1.604 178.864 177.300 -0.066 0.000 1.150 94 P CA 1.919 65.045 63.100 0.044 0.000 0.832 94 P CB -0.155 31.583 31.700 0.063 0.000 0.787 95 A N -0.600 122.205 122.820 -0.025 0.000 1.933 95 A HA -0.150 4.170 4.320 0.000 0.000 0.218 95 A C 2.316 179.890 177.584 -0.017 0.000 1.175 95 A CA 2.032 54.047 52.037 -0.036 0.000 0.628 95 A CB -1.498 17.511 19.000 0.015 0.000 0.814 95 A HN 0.128 nan 8.150 nan 0.000 0.444 96 S N -0.112 115.612 115.700 0.039 0.000 2.383 96 S HA -0.044 4.426 4.470 0.000 0.000 0.227 96 S C 1.797 176.446 174.600 0.081 0.000 1.026 96 S CA 1.277 59.531 58.200 0.091 0.000 0.981 96 S CB -0.389 62.888 63.200 0.128 0.000 0.818 96 S HN 0.514 nan 8.310 nan 0.000 0.472 97 L N 1.529 122.772 121.223 0.032 0.000 2.005 97 L HA -0.064 4.276 4.340 0.000 0.000 0.207 97 L C 2.450 179.242 176.870 -0.131 0.000 1.072 97 L CA 1.268 56.149 54.840 0.069 0.000 0.744 97 L CB -0.738 41.444 42.059 0.205 0.000 0.895 97 L HN 0.395 nan 8.230 nan 0.000 0.433 98 I N -2.990 117.270 120.570 -0.518 0.000 2.315 98 I HA -0.195 3.975 4.170 0.000 0.000 0.248 98 I C 2.387 178.375 176.117 -0.216 0.000 1.117 98 I CA 1.469 62.395 61.300 -0.623 0.000 1.404 98 I CB -1.064 36.482 38.000 -0.756 0.000 1.071 98 I HN 0.113 nan 8.210 nan 0.000 0.419 99 T N 1.773 116.266 114.554 -0.101 0.000 2.607 99 T HA -0.254 4.096 4.350 0.000 0.000 0.267 99 T C 1.614 176.336 174.700 0.036 0.000 1.049 99 T CA 2.379 64.467 62.100 -0.019 0.000 1.162 99 T CB -0.733 68.153 68.868 0.029 0.000 0.863 99 T HN 0.522 nan 8.240 nan 0.000 0.424 100 F N 2.202 122.133 119.950 -0.031 0.000 2.095 100 F HA -0.056 4.471 4.527 0.000 0.000 0.298 100 F C 2.453 178.264 175.800 0.020 0.000 1.104 100 F CA 1.259 59.264 58.000 0.007 0.000 1.232 100 F CB -0.638 38.389 39.000 0.045 0.000 0.987 100 F HN 0.148 nan 8.300 nan 0.000 0.475 101 A N -0.199 122.648 122.820 0.046 0.000 1.897 101 A HA -0.102 4.218 4.320 0.000 0.000 0.215 101 A C 2.346 179.890 177.584 -0.067 0.000 1.181 101 A CA 1.707 53.742 52.037 -0.004 0.000 0.620 101 A CB -1.367 17.822 19.000 0.315 0.000 0.821 101 A HN 0.533 nan 8.150 nan 0.000 0.443 102 S N 0.236 115.904 115.700 -0.054 0.000 2.368 102 S HA -0.128 4.342 4.470 0.000 0.000 0.225 102 S C 1.904 176.450 174.600 -0.090 0.000 1.030 102 S CA 1.386 59.556 58.200 -0.051 0.000 0.999 102 S CB -0.763 62.410 63.200 -0.046 0.000 0.844 102 S HN 0.450 nan 8.310 nan 0.000 0.459 103 I N 1.745 122.239 120.570 -0.126 0.000 2.163 103 I HA -0.234 3.936 4.170 0.000 0.000 0.243 103 I C 3.126 179.132 176.117 -0.185 0.000 1.085 103 I CA 1.941 63.153 61.300 -0.146 0.000 1.347 103 I CB -0.469 37.446 38.000 -0.142 0.000 1.044 103 I HN 0.448 nan 8.210 nan 0.000 0.408 104 Q N 0.693 120.314 119.800 -0.298 0.000 2.084 104 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 104 Q C 2.245 178.144 176.000 -0.169 0.000 0.978 104 Q CA 1.972 57.590 55.803 -0.308 0.000 0.844 104 Q CB -0.049 28.370 28.738 -0.530 0.000 0.898 104 Q HN 0.571 nan 8.270 nan 0.000 0.426 105 A N -0.050 122.694 122.820 -0.127 0.000 1.898 105 A HA -0.016 4.304 4.320 0.000 0.000 0.214 105 A C 1.777 179.326 177.584 -0.059 0.000 1.183 105 A CA 0.878 52.873 52.037 -0.070 0.000 0.622 105 A CB -0.156 18.823 19.000 -0.035 0.000 0.824 105 A HN 0.407 nan 8.150 nan 0.000 0.444 106 L N -1.937 119.250 121.223 -0.061 0.000 2.609 106 L HA 0.129 4.470 4.340 0.000 0.000 0.230 106 L C 0.005 176.843 176.870 -0.054 0.000 1.087 106 L CA -0.163 54.650 54.840 -0.046 0.000 0.874 106 L CB 0.153 42.194 42.059 -0.031 0.000 1.114 106 L HN 0.083 nan 8.230 nan 0.000 0.488 107 K N 0.257 120.614 120.400 -0.071 0.000 3.278 107 K HA -0.141 4.179 4.320 0.000 0.000 0.270 107 K C -2.191 174.366 176.600 -0.071 0.000 0.955 107 K CA 0.254 56.497 56.287 -0.073 0.000 0.723 107 K CB -1.872 30.590 32.500 -0.062 0.000 1.382 107 K HN 0.300 nan 8.250 nan 0.000 0.461 108 P HA 0.091 nan 4.420 nan 0.000 0.272 108 P C 0.526 177.762 177.300 -0.106 0.000 1.240 108 P CA -0.160 62.890 63.100 -0.084 0.000 0.791 108 P CB 0.682 32.326 31.700 -0.093 0.000 0.978 109 D N -0.082 120.250 120.400 -0.114 0.000 2.234 109 D HA 0.079 4.719 4.640 0.000 0.000 0.205 109 D C 0.807 176.984 176.300 -0.205 0.000 0.962 109 D CA 1.218 55.132 54.000 -0.142 0.000 0.855 109 D CB 0.486 41.210 40.800 -0.126 0.000 0.951 109 D HN 0.330 nan 8.370 nan 0.000 0.500 110 I N -0.012 120.433 120.570 -0.209 0.000 2.828 110 I HA 0.197 4.367 4.170 0.000 0.000 0.295 110 I C -1.856 174.108 176.117 -0.254 0.000 1.459 110 I CA -0.640 60.500 61.300 -0.267 0.000 1.015 110 I CB 2.502 40.324 38.000 -0.298 0.000 1.345 110 I HN -0.343 nan 8.210 nan 0.000 0.449 111 I N 7.286 127.690 120.570 -0.277 0.000 2.404 111 I HA 0.454 4.624 4.170 0.000 0.000 0.293 111 I C -0.709 175.168 176.117 -0.400 0.000 0.992 111 I CA -0.726 60.395 61.300 -0.298 0.000 1.149 111 I CB 1.890 39.751 38.000 -0.233 0.000 1.315 111 I HN 0.400 nan 8.210 nan 0.000 0.446 112 I N 6.098 126.358 120.570 -0.517 0.000 2.355 112 I HA 0.245 4.415 4.170 0.000 0.000 0.288 112 I C 0.164 176.065 176.117 -0.361 0.000 0.999 112 I CA -0.423 60.535 61.300 -0.570 0.000 1.163 112 I CB 1.336 38.763 38.000 -0.954 0.000 1.316 112 I HN 0.541 nan 8.210 nan 0.000 0.454 113 N N 6.258 124.798 118.700 -0.266 0.000 2.462 113 N HA 0.519 5.260 4.740 0.000 0.000 0.242 113 N C -0.911 174.670 175.510 0.118 0.000 1.010 113 N CA -0.261 52.770 53.050 -0.032 0.000 0.939 113 N CB 1.108 39.616 38.487 0.035 0.000 1.127 113 N HN 0.732 nan 8.380 nan 0.000 0.509 114 A N 2.766 125.693 122.820 0.178 0.000 2.304 114 A HA 0.818 5.138 4.320 0.000 0.000 0.323 114 A C 0.240 177.929 177.584 0.174 0.000 1.195 114 A CA -0.346 51.822 52.037 0.219 0.000 0.826 114 A CB 1.375 20.572 19.000 0.328 0.000 1.184 114 A HN 0.792 nan 8.150 nan 0.000 0.496 115 G N 0.113 109.006 108.800 0.155 0.000 2.427 115 G HA2 0.612 4.572 3.960 0.000 0.000 0.306 115 G HA3 0.612 4.572 3.960 0.000 0.000 0.306 115 G C -0.531 174.443 174.900 0.124 0.000 1.280 115 G CA 0.213 45.392 45.100 0.130 0.000 0.837 115 G HN 1.218 nan 8.290 nan 0.000 0.482 116 T N -2.329 112.301 114.554 0.127 0.000 2.944 116 T HA 0.729 5.079 4.350 0.000 0.000 0.284 116 T C 0.230 174.977 174.700 0.079 0.000 1.010 116 T CA -0.039 62.145 62.100 0.139 0.000 1.025 116 T CB 1.044 70.059 68.868 0.245 0.000 1.079 116 T HN 2.024 nan 8.240 nan 0.000 0.516 117 C N -0.972 118.359 119.300 0.052 0.000 3.321 117 C HA 0.934 5.394 4.460 0.000 0.000 0.329 117 C C 0.531 175.486 174.990 -0.058 0.000 1.394 117 C CA -0.854 58.146 59.018 -0.030 0.000 1.291 117 C CB 0.843 28.549 27.740 -0.057 0.000 1.606 117 C HN 1.287 nan 8.230 nan 0.000 0.463 118 G N -0.145 108.578 108.800 -0.129 0.000 2.444 118 G HA2 0.631 4.591 3.960 0.000 0.000 0.268 118 G HA3 0.631 4.591 3.960 0.000 0.000 0.268 118 G C 0.021 174.769 174.900 -0.253 0.000 1.203 118 G CA 0.175 45.159 45.100 -0.194 0.000 0.835 118 G HN 1.636 nan 8.290 nan 0.000 0.543 119 G N -0.700 107.933 108.800 -0.279 0.000 2.481 119 G HA2 0.590 4.551 3.960 0.000 0.000 0.315 119 G HA3 0.590 4.551 3.960 0.000 0.000 0.315 119 G C -1.269 173.409 174.900 -0.371 0.000 1.231 119 G CA -0.784 44.149 45.100 -0.279 0.000 0.968 119 G HN 0.402 nan 8.290 nan 0.000 0.482 120 F N 0.847 120.729 119.950 -0.113 0.000 2.410 120 F HA 0.398 4.925 4.527 0.000 0.000 0.349 120 F C 1.623 177.404 175.800 -0.031 0.000 1.117 120 F CA -0.611 57.349 58.000 -0.067 0.000 1.104 120 F CB 2.423 41.379 39.000 -0.073 0.000 1.122 120 F HN 0.534 nan 8.300 nan 0.000 0.483 121 K N 1.958 122.436 120.400 0.131 0.000 2.026 121 K HA -0.148 4.172 4.320 0.000 0.000 0.208 121 K C 1.962 178.629 176.600 0.112 0.000 1.048 121 K CA 1.791 58.138 56.287 0.100 0.000 0.929 121 K CB -0.126 32.413 32.500 0.065 0.000 0.713 121 K HN 0.639 nan 8.250 nan 0.000 0.439 122 V N -0.486 119.503 119.914 0.125 0.000 2.568 122 V HA -0.174 3.946 4.120 0.000 0.000 0.253 122 V C 1.368 177.500 176.094 0.063 0.000 1.072 122 V CA 1.546 63.892 62.300 0.076 0.000 1.084 122 V CB -0.437 31.415 31.823 0.049 0.000 0.676 122 V HN 0.160 nan 8.190 nan 0.000 0.469 123 K N 0.938 121.395 120.400 0.096 0.000 2.458 123 K HA 0.317 4.638 4.320 0.000 0.000 0.194 123 K C 1.514 178.191 176.600 0.128 0.000 1.024 123 K CA 0.698 57.033 56.287 0.080 0.000 1.108 123 K CB 0.124 32.661 32.500 0.063 0.000 0.846 123 K HN 0.920 nan 8.250 nan 0.000 0.518 124 G N 0.879 109.759 108.800 0.133 0.000 2.141 124 G HA2 -0.266 3.694 3.960 0.000 0.000 0.231 124 G HA3 -0.266 3.694 3.960 0.000 0.000 0.231 124 G C 0.194 175.233 174.900 0.232 0.000 0.984 124 G CA 0.144 45.336 45.100 0.153 0.000 0.660 124 G HN 0.482 nan 8.290 nan 0.000 0.525 125 A N -0.018 122.946 122.820 0.240 0.000 2.331 125 A HA 0.728 5.048 4.320 0.000 0.000 0.283 125 A C 0.166 177.855 177.584 0.176 0.000 1.142 125 A CA -0.281 51.932 52.037 0.293 0.000 0.812 125 A CB 0.515 19.564 19.000 0.083 0.000 1.074 125 A HN 0.320 nan 8.150 nan 0.000 0.497 126 N N 1.060 119.874 118.700 0.191 0.000 2.328 126 N HA 0.378 5.118 4.740 0.000 0.000 0.299 126 N C -0.406 175.166 175.510 0.103 0.000 1.179 126 N CA -0.676 52.439 53.050 0.108 0.000 0.793 126 N CB 1.166 39.700 38.487 0.079 0.000 1.366 126 N HN 0.493 nan 8.380 nan 0.000 0.493 127 I N 1.094 121.701 120.570 0.062 0.000 2.826 127 I HA -0.031 4.139 4.170 0.000 0.000 0.295 127 I C 1.647 177.799 176.117 0.057 0.000 1.213 127 I CA 1.140 62.471 61.300 0.052 0.000 1.436 127 I CB -0.756 37.262 38.000 0.030 0.000 1.348 127 I HN 0.910 nan 8.210 nan 0.000 0.570 128 G N 5.005 113.844 108.800 0.065 0.000 2.234 128 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 128 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 128 G C 0.098 175.041 174.900 0.071 0.000 0.997 128 G CA -0.304 44.830 45.100 0.056 0.000 0.623 128 G HN 0.571 nan 8.290 nan 0.000 0.514 129 D N 0.702 121.168 120.400 0.110 0.000 2.424 129 D HA 0.423 5.063 4.640 0.000 0.000 0.244 129 D C 0.475 176.881 176.300 0.177 0.000 1.134 129 D CA 0.305 54.375 54.000 0.116 0.000 0.881 129 D CB 1.712 42.640 40.800 0.213 0.000 1.191 129 D HN 0.207 nan 8.370 nan 0.000 0.445 130 V N 4.028 123.995 119.914 0.089 0.000 2.328 130 V HA 0.255 4.375 4.120 0.000 0.000 0.278 130 V C -0.007 176.146 176.094 0.099 0.000 1.021 130 V CA -0.744 61.638 62.300 0.135 0.000 0.838 130 V CB 0.272 32.145 31.823 0.084 0.000 0.999 130 V HN 0.288 nan 8.190 nan 0.000 0.447 131 F N 3.989 123.962 119.950 0.039 0.000 2.379 131 F HA 0.531 5.058 4.527 0.000 0.000 0.332 131 F C 0.227 176.057 175.800 0.050 0.000 1.096 131 F CA -0.444 57.578 58.000 0.036 0.000 1.105 131 F CB 1.343 40.362 39.000 0.031 0.000 1.189 131 F HN 0.272 nan 8.300 nan 0.000 0.515 132 L N 2.051 123.379 121.223 0.176 0.000 2.439 132 L HA 0.586 4.926 4.340 0.000 0.000 0.259 132 L C -0.742 176.262 176.870 0.224 0.000 1.129 132 L CA -0.421 54.519 54.840 0.167 0.000 0.803 132 L CB 1.384 43.490 42.059 0.078 0.000 1.161 132 L HN 0.286 nan 8.230 nan 0.000 0.462 133 V N 1.853 121.893 119.914 0.211 0.000 2.540 133 V HA 0.329 4.449 4.120 0.000 0.000 0.302 133 V C 0.637 176.812 176.094 0.136 0.000 1.035 133 V CA 0.148 62.538 62.300 0.151 0.000 0.873 133 V CB 1.539 33.397 31.823 0.058 0.000 0.992 133 V HN 0.987 nan 8.190 nan 0.000 0.428 134 S N 3.021 118.766 115.700 0.076 0.000 2.336 134 S HA 0.053 4.523 4.470 0.000 0.000 0.216 134 S C 0.351 174.979 174.600 0.047 0.000 1.032 134 S CA 0.825 59.058 58.200 0.056 0.000 0.973 134 S CB -0.070 63.150 63.200 0.034 0.000 0.888 134 S HN 0.908 nan 8.310 nan 0.000 0.455 135 D N -0.937 119.464 120.400 0.002 0.000 2.596 135 D HA 0.661 5.301 4.640 0.000 0.000 0.262 135 D C -1.496 174.736 176.300 -0.113 0.000 1.210 135 D CA -0.868 53.120 54.000 -0.019 0.000 0.873 135 D CB 1.607 42.406 40.800 -0.001 0.000 1.408 135 D HN 0.158 nan 8.370 nan 0.000 0.441 136 V N -0.276 119.559 119.914 -0.132 0.000 2.876 136 V HA 0.811 4.931 4.120 0.000 0.000 0.312 136 V C -0.958 175.028 176.094 -0.179 0.000 1.085 136 V CA -0.521 61.633 62.300 -0.243 0.000 0.945 136 V CB 1.715 33.284 31.823 -0.423 0.000 1.017 136 V HN 0.916 nan 8.190 nan 0.000 0.428 137 V N 2.501 122.291 119.914 -0.207 0.000 3.130 137 V HA 0.703 4.823 4.120 0.000 0.000 0.310 137 V C -1.098 174.847 176.094 -0.248 0.000 1.158 137 V CA -1.016 61.200 62.300 -0.140 0.000 1.029 137 V CB 1.949 33.758 31.823 -0.023 0.000 1.057 137 V HN 0.649 nan 8.190 nan 0.000 0.436 138 F N 1.701 121.590 119.950 -0.102 0.000 2.404 138 F HA 0.596 5.123 4.527 0.000 0.000 0.339 138 F C 1.226 176.955 175.800 -0.119 0.000 1.105 138 F CA -0.052 57.841 58.000 -0.179 0.000 1.087 138 F CB 1.354 40.235 39.000 -0.198 0.000 1.143 138 F HN 0.902 nan 8.300 nan 0.000 0.491 139 H N -1.853 117.291 119.070 0.123 0.000 2.586 139 H HA 0.175 4.731 4.556 0.000 0.000 0.273 139 H C 0.073 175.438 175.328 0.062 0.000 0.997 139 H CA 0.113 56.202 56.048 0.068 0.000 1.177 139 H CB -0.058 29.724 29.762 0.034 0.000 1.471 139 H HN 0.457 nan 8.280 nan 0.000 0.538 140 D N 0.677 121.041 120.400 -0.059 0.000 2.623 140 D HA 0.075 4.715 4.640 0.000 0.000 0.252 140 D C 0.034 176.297 176.300 -0.061 0.000 1.294 140 D CA -0.539 53.448 54.000 -0.020 0.000 0.824 140 D CB -0.014 40.766 40.800 -0.033 0.000 1.070 140 D HN 0.261 nan 8.370 nan 0.000 0.487 141 R N 1.104 121.557 120.500 -0.077 0.000 2.860 141 R HA 0.359 4.699 4.340 0.000 0.000 0.282 141 R C -0.401 175.860 176.300 -0.065 0.000 1.408 141 R CA -0.519 55.492 56.100 -0.147 0.000 1.636 141 R CB 0.877 30.957 30.300 -0.365 0.000 1.187 141 R HN -0.076 nan 8.270 nan 0.000 0.611 142 R N 2.293 122.775 120.500 -0.031 0.000 2.205 142 R HA 0.342 4.682 4.340 0.000 0.000 0.342 142 R C -0.144 176.151 176.300 -0.007 0.000 1.058 142 R CA -0.028 56.071 56.100 -0.003 0.000 0.904 142 R CB 0.616 30.919 30.300 0.004 0.000 1.089 142 R HN 0.322 nan 8.270 nan 0.000 0.471 143 I N 4.829 125.411 120.570 0.021 0.000 2.464 143 I HA 0.243 4.413 4.170 0.000 0.000 0.277 143 I C -1.937 174.205 176.117 0.042 0.000 1.040 143 I CA -2.255 59.052 61.300 0.012 0.000 1.153 143 I CB 1.898 39.928 38.000 0.049 0.000 1.274 143 I HN 0.295 nan 8.210 nan 0.000 0.469 144 P HA 0.311 nan 4.420 nan 0.000 0.220 144 P C -0.407 176.913 177.300 0.033 0.000 1.778 144 P CA 0.300 63.414 63.100 0.024 0.000 0.912 144 P CB -0.284 31.420 31.700 0.006 0.000 1.861 145 I N 0.607 121.223 120.570 0.077 0.000 2.582 145 I HA 0.366 4.536 4.170 0.000 0.000 0.292 145 I C -2.469 173.758 176.117 0.183 0.000 1.066 145 I CA -3.348 58.025 61.300 0.122 0.000 1.053 145 I CB 2.591 40.678 38.000 0.145 0.000 1.241 145 I HN -0.262 nan 8.210 nan 0.000 0.421 146 P HA 0.003 nan 4.420 nan 0.000 0.266 146 P C 0.460 177.820 177.300 0.101 0.000 1.186 146 P CA 0.385 63.544 63.100 0.098 0.000 0.767 146 P CB 0.272 32.011 31.700 0.064 0.000 0.820 147 M N -0.345 119.285 119.600 0.049 0.000 2.814 147 M HA -0.271 4.209 4.480 0.000 0.000 0.150 147 M C 1.458 177.751 176.300 -0.011 0.000 0.693 147 M CA 1.909 57.193 55.300 -0.026 0.000 0.575 147 M CB -2.657 29.862 32.600 -0.136 0.000 2.110 147 M HN 0.281 nan 8.290 nan 0.000 0.260 148 F N 2.077 122.055 119.950 0.046 0.000 2.126 148 F HA -0.217 4.310 4.527 0.000 0.000 0.299 148 F C 2.316 178.188 175.800 0.120 0.000 1.096 148 F CA 2.522 60.572 58.000 0.083 0.000 1.255 148 F CB -0.705 38.316 39.000 0.035 0.000 0.997 148 F HN 0.559 nan 8.300 nan 0.000 0.479 149 D N 0.484 121.036 120.400 0.254 0.000 2.106 149 D HA -0.235 4.406 4.640 0.000 0.000 0.191 149 D C 2.106 178.483 176.300 0.128 0.000 0.997 149 D CA 1.645 55.738 54.000 0.155 0.000 0.834 149 D CB -1.161 39.701 40.800 0.104 0.000 0.956 149 D HN 0.298 nan 8.370 nan 0.000 0.448 150 L N -1.005 120.289 121.223 0.119 0.000 2.042 150 L HA -0.180 4.160 4.340 0.000 0.000 0.210 150 L C 2.706 179.646 176.870 0.117 0.000 1.076 150 L CA 1.456 56.355 54.840 0.099 0.000 0.749 150 L CB -0.670 41.437 42.059 0.080 0.000 0.893 150 L HN 0.064 nan 8.230 nan 0.000 0.432 151 Y N 0.934 121.251 120.300 0.027 0.000 2.145 151 Y HA -0.192 4.358 4.550 0.001 0.000 0.286 151 Y C 2.318 178.217 175.900 -0.002 0.000 1.145 151 Y CA 1.583 59.693 58.100 0.017 0.000 1.148 151 Y CB -0.671 37.775 38.460 -0.024 0.000 0.981 151 Y HN 0.055 nan 8.280 nan 0.000 0.507 152 G N -0.040 108.722 108.800 -0.063 0.000 2.459 152 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 152 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 152 G C 1.726 176.521 174.900 -0.175 0.000 1.183 152 G CA 1.698 46.668 45.100 -0.216 0.000 0.776 152 G HN 0.375 nan 8.290 nan 0.000 0.552 153 V N 1.552 121.463 119.914 -0.005 0.000 2.380 153 V HA 0.021 4.142 4.120 0.000 0.000 0.251 153 V C 2.346 178.542 176.094 0.170 0.000 1.063 153 V CA 1.650 64.002 62.300 0.087 0.000 1.055 153 V CB -1.288 30.578 31.823 0.070 0.000 0.657 153 V HN 1.001 nan 8.190 nan 0.000 0.455 154 G N 0.632 109.486 108.800 0.090 0.000 2.356 154 G HA2 -0.279 3.682 3.960 0.000 0.000 0.296 154 G HA3 -0.279 3.682 3.960 0.000 0.000 0.296 154 G C -0.103 174.875 174.900 0.130 0.000 1.022 154 G CA 0.518 45.701 45.100 0.139 0.000 0.961 154 G HN 0.579 nan 8.290 nan 0.000 0.510 155 L N 0.252 121.524 121.223 0.082 0.000 2.534 155 L HA 0.541 4.881 4.340 0.000 0.000 0.271 155 L C 0.686 177.592 176.870 0.059 0.000 1.178 155 L CA 0.428 55.296 54.840 0.048 0.000 0.907 155 L CB 0.196 42.278 42.059 0.037 0.000 1.164 155 L HN 0.380 nan 8.230 nan 0.000 0.482 156 R N 3.553 124.080 120.500 0.045 0.000 2.725 156 R HA 0.448 4.788 4.340 0.000 0.000 0.277 156 R C -1.169 175.173 176.300 0.070 0.000 0.987 156 R CA -1.016 55.129 56.100 0.074 0.000 0.901 156 R CB 1.827 32.194 30.300 0.111 0.000 1.207 156 R HN 0.528 nan 8.270 nan 0.000 0.463 157 Q N 0.967 120.817 119.800 0.083 0.000 2.257 157 Q HA 0.461 4.801 4.340 0.000 0.000 0.255 157 Q C -0.387 175.698 176.000 0.141 0.000 0.920 157 Q CA -0.327 55.526 55.803 0.083 0.000 0.927 157 Q CB 1.948 30.715 28.738 0.047 0.000 1.229 157 Q HN 0.678 nan 8.270 nan 0.000 0.433 158 A N 2.126 125.059 122.820 0.188 0.000 2.406 158 A HA 0.261 4.581 4.320 0.000 0.000 0.243 158 A C -0.550 177.133 177.584 0.165 0.000 1.082 158 A CA -0.338 51.857 52.037 0.263 0.000 0.786 158 A CB 0.077 19.293 19.000 0.360 0.000 1.029 158 A HN 0.718 nan 8.150 nan 0.000 0.495 159 F N 1.698 121.664 119.950 0.026 0.000 2.563 159 F HA 0.239 4.766 4.527 0.000 0.000 0.363 159 F C 1.078 176.888 175.800 0.017 0.000 1.123 159 F CA 0.641 58.643 58.000 0.004 0.000 1.307 159 F CB 0.636 39.615 39.000 -0.034 0.000 1.115 159 F HN 0.404 nan 8.300 nan 0.000 0.592 160 S N 3.245 118.462 115.700 -0.806 0.000 2.443 160 S HA 0.183 4.653 4.470 0.000 0.000 0.284 160 S C 0.144 174.558 174.600 -0.310 0.000 1.206 160 S CA -0.013 57.902 58.200 -0.476 0.000 1.074 160 S CB -0.472 62.446 63.200 -0.470 0.000 0.963 160 S HN 0.747 nan 8.310 nan 0.000 0.501 161 T N 3.354 117.867 114.554 -0.068 0.000 3.466 161 T HA 0.369 4.719 4.350 0.000 0.000 0.297 161 T C -1.810 172.886 174.700 -0.006 0.000 1.640 161 T CA -1.410 60.708 62.100 0.030 0.000 1.631 161 T CB 1.021 69.945 68.868 0.094 0.000 0.928 161 T HN 0.317 nan 8.240 nan 0.000 0.688 162 P HA -0.098 nan 4.420 nan 0.000 0.216 162 P C 1.126 178.423 177.300 -0.005 0.000 1.150 162 P CA 1.076 64.167 63.100 -0.015 0.000 0.837 162 P CB 0.239 31.931 31.700 -0.013 0.000 0.786 163 N N 0.061 118.790 118.700 0.049 0.000 2.171 163 N HA -0.078 4.662 4.740 0.000 0.000 0.184 163 N C 2.000 177.446 175.510 -0.106 0.000 1.021 163 N CA 0.570 53.681 53.050 0.101 0.000 0.854 163 N CB -1.107 37.561 38.487 0.302 0.000 0.994 163 N HN 0.174 nan 8.380 nan 0.000 0.426 164 L N 0.630 121.648 121.223 -0.343 0.000 2.012 164 L HA -0.149 4.191 4.340 0.000 0.000 0.210 164 L C 2.188 178.787 176.870 -0.451 0.000 1.073 164 L CA 1.118 55.421 54.840 -0.896 0.000 0.748 164 L CB -0.301 41.435 42.059 -0.539 0.000 0.891 164 L HN 0.074 nan 8.230 nan 0.000 0.431 165 L N 0.588 121.677 121.223 -0.223 0.000 1.989 165 L HA -0.269 4.071 4.340 0.000 0.000 0.211 165 L C 2.533 179.328 176.870 -0.126 0.000 1.071 165 L CA 2.387 57.143 54.840 -0.140 0.000 0.749 165 L CB -0.902 41.110 42.059 -0.078 0.000 0.890 165 L HN 0.252 nan 8.230 nan 0.000 0.431 166 K N -0.091 120.250 120.400 -0.098 0.000 2.001 166 K HA -0.278 4.042 4.320 0.000 0.000 0.214 166 K C 2.193 178.749 176.600 -0.073 0.000 1.050 166 K CA 2.052 58.302 56.287 -0.063 0.000 0.934 166 K CB -0.533 31.953 32.500 -0.023 0.000 0.718 166 K HN 0.460 nan 8.250 nan 0.000 0.443 167 E N -0.175 119.966 120.200 -0.100 0.000 2.058 167 E HA -0.146 4.204 4.350 0.000 0.000 0.194 167 E C 1.555 178.104 176.600 -0.086 0.000 0.997 167 E CA 1.498 57.864 56.400 -0.058 0.000 0.801 167 E CB -0.230 29.482 29.700 0.020 0.000 0.746 167 E HN 0.288 nan 8.360 nan 0.000 0.450 168 L N 1.061 122.179 121.223 -0.174 0.000 2.554 168 L HA 0.111 4.451 4.340 0.000 0.000 0.226 168 L C 0.433 177.248 176.870 -0.091 0.000 1.137 168 L CA 0.678 55.446 54.840 -0.119 0.000 0.863 168 L CB -1.246 40.721 42.059 -0.153 0.000 0.985 168 L HN 0.271 nan 8.230 nan 0.000 0.451 169 N N 0.258 118.902 118.700 -0.093 0.000 2.696 169 N HA -0.241 4.499 4.740 0.000 0.000 0.256 169 N C -0.807 174.641 175.510 -0.103 0.000 1.031 169 N CA 0.398 53.399 53.050 -0.082 0.000 0.730 169 N CB -1.083 37.368 38.487 -0.059 0.000 0.894 169 N HN 0.286 nan 8.380 nan 0.000 0.544 170 L N 0.448 121.598 121.223 -0.121 0.000 2.325 170 L HA 0.377 4.717 4.340 0.000 0.000 0.279 170 L C 1.187 177.934 176.870 -0.206 0.000 1.054 170 L CA -0.943 53.803 54.840 -0.156 0.000 0.804 170 L CB 1.109 43.095 42.059 -0.122 0.000 1.200 170 L HN 0.128 nan 8.230 nan 0.000 0.436 171 K N 2.289 122.465 120.400 -0.373 0.000 2.336 171 K HA 0.393 4.713 4.320 0.000 0.000 0.262 171 K C -0.671 175.718 176.600 -0.352 0.000 0.992 171 K CA 0.139 56.104 56.287 -0.537 0.000 0.927 171 K CB 1.001 32.757 32.500 -1.241 0.000 0.956 171 K HN 0.431 nan 8.250 nan 0.000 0.495 172 I N -0.030 120.509 120.570 -0.052 0.000 2.692 172 I HA 0.522 4.693 4.170 0.000 0.000 0.293 172 I C -0.904 175.417 176.117 0.340 0.000 1.200 172 I CA -0.229 61.193 61.300 0.202 0.000 1.036 172 I CB 2.023 40.071 38.000 0.080 0.000 1.258 172 I HN 0.746 nan 8.210 nan 0.000 0.421 173 G N 5.359 114.350 108.800 0.320 0.000 2.608 173 G HA2 0.381 4.341 3.960 0.000 0.000 0.291 173 G HA3 0.381 4.341 3.960 0.000 0.000 0.291 173 G C -1.801 173.118 174.900 0.032 0.000 1.425 173 G CA -0.991 44.196 45.100 0.144 0.000 0.787 173 G HN 0.765 nan 8.290 nan 0.000 0.484 174 R N -0.561 119.929 120.500 -0.017 0.000 2.594 174 R HA 0.485 4.825 4.340 0.000 0.000 0.272 174 R C -0.857 175.381 176.300 -0.103 0.000 1.074 174 R CA -0.416 55.648 56.100 -0.060 0.000 1.105 174 R CB 0.703 30.970 30.300 -0.054 0.000 1.008 174 R HN 0.428 nan 8.270 nan 0.000 0.472 175 L N 2.490 123.619 121.223 -0.156 0.000 2.329 175 L HA 0.409 4.749 4.340 0.000 0.000 0.279 175 L C -1.030 175.746 176.870 -0.158 0.000 1.014 175 L CA 0.198 54.923 54.840 -0.191 0.000 0.814 175 L CB 2.058 43.922 42.059 -0.325 0.000 1.257 175 L HN 0.609 nan 8.230 nan 0.000 0.424 176 S N 2.532 118.191 115.700 -0.068 0.000 2.478 176 S HA 0.734 5.204 4.470 0.000 0.000 0.312 176 S C -0.641 174.028 174.600 0.115 0.000 1.094 176 S CA -0.373 57.859 58.200 0.053 0.000 1.081 176 S CB 0.799 64.103 63.200 0.174 0.000 1.007 176 S HN 0.788 nan 8.310 nan 0.000 0.475 177 T N 3.479 117.966 114.554 -0.112 0.000 2.823 177 T HA 0.792 5.142 4.350 0.000 0.000 0.279 177 T C 0.149 174.501 174.700 -0.580 0.000 0.998 177 T CA -0.553 61.382 62.100 -0.276 0.000 0.994 177 T CB 1.494 70.075 68.868 -0.480 0.000 0.960 177 T HN 0.807 nan 8.240 nan 0.000 0.448 178 G N 0.558 109.124 108.800 -0.390 0.000 2.660 178 G HA2 0.413 4.373 3.960 0.000 0.000 0.290 178 G HA3 0.413 4.373 3.960 0.000 0.000 0.290 178 G C -0.384 174.478 174.900 -0.064 0.000 1.432 178 G CA -0.649 44.258 45.100 -0.322 0.000 0.807 178 G HN 0.558 nan 8.290 nan 0.000 0.485 179 D N -0.005 120.380 120.400 -0.025 0.000 2.363 179 D HA 0.076 4.717 4.640 0.000 0.000 0.226 179 D C 0.536 176.836 176.300 0.000 0.000 1.020 179 D CA 0.745 54.743 54.000 -0.004 0.000 0.892 179 D CB 0.423 41.223 40.800 0.001 0.000 0.900 179 D HN 0.127 nan 8.370 nan 0.000 0.531 180 S N 0.672 116.384 115.700 0.020 0.000 2.475 180 S HA 0.171 4.641 4.470 0.000 0.000 0.298 180 S C 0.817 175.410 174.600 -0.013 0.000 1.119 180 S CA -0.667 57.540 58.200 0.011 0.000 1.085 180 S CB 2.510 65.728 63.200 0.031 0.000 1.028 180 S HN 0.044 nan 8.310 nan 0.000 0.489 181 L N 2.902 124.090 121.223 -0.059 0.000 2.179 181 L HA 0.089 4.430 4.340 0.000 0.000 0.208 181 L C 0.760 177.573 176.870 -0.096 0.000 1.096 181 L CA 1.494 56.261 54.840 -0.122 0.000 0.779 181 L CB -0.499 41.450 42.059 -0.182 0.000 0.922 181 L HN 0.745 nan 8.230 nan 0.000 0.443 182 D N -0.467 119.900 120.400 -0.054 0.000 2.440 182 D HA 0.207 4.847 4.640 0.000 0.000 0.269 182 D C -0.108 176.172 176.300 -0.033 0.000 1.249 182 D CA -0.357 53.617 54.000 -0.044 0.000 1.055 182 D CB 0.416 41.201 40.800 -0.025 0.000 1.104 182 D HN 0.156 nan 8.370 nan 0.000 0.561 183 M N 0.320 119.901 119.600 -0.031 0.000 2.224 183 M HA 0.283 4.763 4.480 0.000 0.000 0.281 183 M C -1.058 175.235 176.300 -0.013 0.000 1.025 183 M CA -0.431 54.850 55.300 -0.032 0.000 0.954 183 M CB 1.653 34.216 32.600 -0.061 0.000 1.639 183 M HN 0.621 nan 8.290 nan 0.000 0.461 184 S N 2.585 118.286 115.700 0.003 0.000 2.669 184 S HA 0.416 4.886 4.470 0.000 0.000 0.270 184 S C 0.733 175.337 174.600 0.006 0.000 1.225 184 S CA -0.065 58.139 58.200 0.008 0.000 0.991 184 S CB 1.342 64.552 63.200 0.017 0.000 0.987 184 S HN 0.769 nan 8.310 nan 0.000 0.552 185 T N 1.314 115.872 114.554 0.006 0.000 2.652 185 T HA -0.182 4.168 4.350 0.000 0.000 0.267 185 T C 1.877 176.581 174.700 0.007 0.000 1.039 185 T CA 2.171 64.274 62.100 0.005 0.000 1.153 185 T CB -0.684 68.186 68.868 0.004 0.000 0.863 185 T HN 0.755 nan 8.240 nan 0.000 0.428 186 Q N 1.230 121.037 119.800 0.012 0.000 2.096 186 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 186 Q C 1.826 177.843 176.000 0.027 0.000 0.982 186 Q CA 1.819 57.633 55.803 0.018 0.000 0.850 186 Q CB -0.507 28.244 28.738 0.022 0.000 0.901 186 Q HN 0.441 nan 8.270 nan 0.000 0.422 187 D N -0.010 120.410 120.400 0.032 0.000 2.084 187 D HA -0.197 4.443 4.640 0.000 0.000 0.194 187 D C 1.651 177.929 176.300 -0.037 0.000 0.990 187 D CA 1.507 55.527 54.000 0.034 0.000 0.826 187 D CB -0.344 40.469 40.800 0.023 0.000 0.971 187 D HN 0.564 nan 8.370 nan 0.000 0.453 188 E N 0.203 120.386 120.200 -0.029 0.000 2.058 188 E HA -0.172 4.178 4.350 0.000 0.000 0.194 188 E C 1.768 178.353 176.600 -0.026 0.000 0.997 188 E CA 1.533 57.923 56.400 -0.016 0.000 0.801 188 E CB 0.072 29.779 29.700 0.011 0.000 0.746 188 E HN 0.109 nan 8.360 nan 0.000 0.450 189 T N 1.467 116.012 114.554 -0.016 0.000 2.684 189 T HA -0.166 4.184 4.350 0.000 0.000 0.267 189 T C 1.887 176.573 174.700 -0.023 0.000 1.036 189 T CA 1.381 63.470 62.100 -0.019 0.000 1.148 189 T CB -0.186 68.678 68.868 -0.007 0.000 0.863 189 T HN 0.167 nan 8.240 nan 0.000 0.436 190 L N -0.158 121.063 121.223 -0.004 0.000 2.109 190 L HA 0.053 4.393 4.340 0.000 0.000 0.207 190 L C 2.367 179.231 176.870 -0.009 0.000 1.086 190 L CA 0.924 55.771 54.840 0.012 0.000 0.760 190 L CB -0.430 41.666 42.059 0.062 0.000 0.910 190 L HN 0.256 nan 8.230 nan 0.000 0.437 191 I N -0.314 120.229 120.570 -0.045 0.000 2.315 191 I HA -0.291 3.879 4.170 0.000 0.000 0.248 191 I C 2.322 178.344 176.117 -0.160 0.000 1.117 191 I CA 1.359 62.606 61.300 -0.088 0.000 1.404 191 I CB -0.104 37.827 38.000 -0.114 0.000 1.071 191 I HN 0.149 nan 8.210 nan 0.000 0.419 192 I N 0.576 121.045 120.570 -0.167 0.000 2.202 192 I HA -0.268 3.902 4.170 0.000 0.000 0.242 192 I C 2.786 178.818 176.117 -0.141 0.000 1.091 192 I CA 1.312 62.485 61.300 -0.212 0.000 1.368 192 I CB -0.486 37.416 38.000 -0.163 0.000 1.058 192 I HN 0.163 nan 8.210 nan 0.000 0.410 193 A N 1.852 124.621 122.820 -0.085 0.000 1.940 193 A HA -0.255 4.065 4.320 0.000 0.000 0.219 193 A C 1.833 179.384 177.584 -0.055 0.000 1.176 193 A CA 2.412 54.415 52.037 -0.057 0.000 0.631 193 A CB -1.022 17.960 19.000 -0.030 0.000 0.814 193 A HN 0.683 nan 8.150 nan 0.000 0.446 194 N N -1.561 117.105 118.700 -0.056 0.000 2.398 194 N HA 0.040 4.780 4.740 0.000 0.000 0.188 194 N C 0.125 175.592 175.510 -0.072 0.000 1.122 194 N CA 1.025 54.048 53.050 -0.045 0.000 0.866 194 N CB -0.191 38.286 38.487 -0.016 0.000 0.970 194 N HN 0.350 nan 8.380 nan 0.000 0.462 195 D N -1.642 118.688 120.400 -0.117 0.000 2.870 195 D HA -0.205 4.436 4.640 0.000 0.000 0.228 195 D C -0.513 175.703 176.300 -0.139 0.000 1.147 195 D CA 0.843 54.759 54.000 -0.140 0.000 0.757 195 D CB -1.389 39.356 40.800 -0.090 0.000 1.091 195 D HN 0.660 nan 8.370 nan 0.000 0.429 196 A N -0.813 121.916 122.820 -0.152 0.000 2.407 196 A HA 0.491 4.811 4.320 0.000 0.000 0.248 196 A C 1.582 179.107 177.584 -0.097 0.000 1.082 196 A CA 0.622 52.600 52.037 -0.097 0.000 0.785 196 A CB 0.658 19.637 19.000 -0.036 0.000 1.020 196 A HN 0.267 nan 8.150 nan 0.000 0.489 197 T N 1.474 116.002 114.554 -0.043 0.000 3.035 197 T HA 0.219 4.569 4.350 0.000 0.000 0.259 197 T C 0.321 175.021 174.700 -0.001 0.000 1.078 197 T CA 0.883 62.977 62.100 -0.010 0.000 1.132 197 T CB -0.357 68.435 68.868 -0.127 0.000 0.900 197 T HN 0.459 nan 8.240 nan 0.000 0.480 198 L N 0.798 121.973 121.223 -0.081 0.000 2.370 198 L HA 0.593 4.934 4.340 0.000 0.000 0.266 198 L C -0.507 176.326 176.870 -0.061 0.000 1.002 198 L CA -1.007 53.742 54.840 -0.152 0.000 0.818 198 L CB 2.328 44.221 42.059 -0.276 0.000 1.325 198 L HN -0.196 nan 8.230 nan 0.000 0.418 199 K N 2.224 122.568 120.400 -0.093 0.000 2.463 199 K HA 0.420 4.741 4.320 0.000 0.000 0.255 199 K C -1.714 174.848 176.600 -0.062 0.000 0.942 199 K CA -0.462 55.795 56.287 -0.050 0.000 0.814 199 K CB 1.578 34.016 32.500 -0.104 0.000 1.122 199 K HN 0.771 nan 8.250 nan 0.000 0.425 200 D N 3.307 123.689 120.400 -0.029 0.000 2.801 200 D HA 0.235 4.875 4.640 0.000 0.000 0.277 200 D C 0.187 176.465 176.300 -0.036 0.000 1.125 200 D CA -0.565 53.403 54.000 -0.053 0.000 1.102 200 D CB 0.881 41.641 40.800 -0.066 0.000 1.400 200 D HN 0.524 nan 8.370 nan 0.000 0.601 201 M N -0.576 118.994 119.600 -0.050 0.000 2.347 201 M HA 0.196 4.676 4.480 0.000 0.000 0.324 201 M C 0.696 176.979 176.300 -0.028 0.000 1.028 201 M CA -0.057 55.219 55.300 -0.040 0.000 0.988 201 M CB 0.955 33.528 32.600 -0.046 0.000 1.528 201 M HN 0.607 nan 8.290 nan 0.000 0.550 202 E N -1.469 118.708 120.200 -0.038 0.000 2.652 202 E HA 0.135 4.485 4.350 0.000 0.000 0.197 202 E C 1.531 178.117 176.600 -0.024 0.000 0.936 202 E CA 0.677 57.073 56.400 -0.006 0.000 1.638 202 E CB -0.379 29.341 29.700 0.032 0.000 1.884 202 E HN 0.218 nan 8.360 nan 0.000 1.005 203 G N 2.274 111.031 108.800 -0.070 0.000 2.529 203 G HA2 -0.340 3.621 3.960 0.000 0.000 0.219 203 G HA3 -0.340 3.621 3.960 0.000 0.000 0.219 203 G C 1.727 176.560 174.900 -0.112 0.000 1.177 203 G CA 2.056 47.120 45.100 -0.061 0.000 0.773 203 G HN 0.426 nan 8.290 nan 0.000 0.573 204 A N 0.748 123.310 122.820 -0.431 0.000 2.019 204 A HA 0.324 4.644 4.320 0.000 0.000 0.219 204 A C 2.756 180.164 177.584 -0.293 0.000 1.164 204 A CA 2.172 53.822 52.037 -0.643 0.000 0.644 204 A CB -0.558 17.475 19.000 -1.611 0.000 0.805 204 A HN 0.842 nan 8.150 nan 0.000 0.449 205 A N -0.561 122.208 122.820 -0.085 0.000 1.897 205 A HA 0.074 4.394 4.320 0.000 0.000 0.215 205 A C 2.171 179.897 177.584 0.238 0.000 1.181 205 A CA 1.489 53.685 52.037 0.265 0.000 0.620 205 A CB -0.846 18.302 19.000 0.245 0.000 0.821 205 A HN 0.351 nan 8.150 nan 0.000 0.443 206 V N 0.111 120.127 119.914 0.170 0.000 2.332 206 V HA -0.296 3.824 4.120 0.000 0.000 0.248 206 V C 3.025 179.226 176.094 0.179 0.000 1.055 206 V CA 2.059 64.456 62.300 0.162 0.000 1.038 206 V CB -1.223 30.697 31.823 0.161 0.000 0.651 206 V HN 0.604 nan 8.190 nan 0.000 0.450 207 A N -1.196 121.776 122.820 0.253 0.000 1.969 207 A HA -0.233 4.087 4.320 0.000 0.000 0.218 207 A C 2.138 179.845 177.584 0.205 0.000 1.169 207 A CA 1.835 54.019 52.037 0.246 0.000 0.635 207 A CB -0.677 18.510 19.000 0.312 0.000 0.810 207 A HN 0.668 nan 8.150 nan 0.000 0.445 208 Y N 0.551 120.931 120.300 0.134 0.000 2.200 208 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 208 Y C 2.227 178.199 175.900 0.120 0.000 1.137 208 Y CA 1.912 60.096 58.100 0.140 0.000 1.163 208 Y CB -0.262 38.308 38.460 0.184 0.000 0.988 208 Y HN 0.060 nan 8.280 nan 0.000 0.518 209 V N 0.646 120.642 119.914 0.136 0.000 2.307 209 V HA -0.289 3.831 4.120 0.000 0.000 0.245 209 V C 2.734 178.826 176.094 -0.004 0.000 1.045 209 V CA 1.784 64.113 62.300 0.049 0.000 1.024 209 V CB -1.669 30.255 31.823 0.169 0.000 0.651 209 V HN 0.550 nan 8.190 nan 0.000 0.449 210 A N 0.287 123.116 122.820 0.015 0.000 1.908 210 A HA -0.337 3.983 4.320 0.000 0.000 0.218 210 A C 2.077 179.642 177.584 -0.031 0.000 1.181 210 A CA 2.356 54.381 52.037 -0.020 0.000 0.627 210 A CB -0.776 18.203 19.000 -0.035 0.000 0.818 210 A HN 0.595 nan 8.150 nan 0.000 0.445 211 D N -0.738 119.645 120.400 -0.028 0.000 2.117 211 D HA -0.126 4.514 4.640 0.000 0.000 0.197 211 D C 1.710 177.958 176.300 -0.087 0.000 0.987 211 D CA 1.053 55.032 54.000 -0.036 0.000 0.829 211 D CB -0.246 40.547 40.800 -0.012 0.000 0.961 211 D HN 0.213 nan 8.370 nan 0.000 0.460 212 L N -0.043 121.075 121.223 -0.176 0.000 2.046 212 L HA 0.015 4.355 4.340 0.000 0.000 0.208 212 L C 1.819 178.654 176.870 -0.058 0.000 1.077 212 L CA 1.424 56.159 54.840 -0.176 0.000 0.747 212 L CB -0.267 41.626 42.059 -0.278 0.000 0.896 212 L HN 0.162 nan 8.230 nan 0.000 0.432 213 L N -1.259 119.945 121.223 -0.032 0.000 2.700 213 L HA 0.116 4.456 4.340 0.000 0.000 0.234 213 L C 0.362 177.211 176.870 -0.034 0.000 1.156 213 L CA -0.279 54.550 54.840 -0.018 0.000 0.946 213 L CB -0.095 41.955 42.059 -0.015 0.000 1.216 213 L HN 0.073 nan 8.230 nan 0.000 0.493 214 K N 1.007 121.387 120.400 -0.032 0.000 3.148 214 K HA -0.165 4.155 4.320 0.000 0.000 0.267 214 K C -0.717 175.853 176.600 -0.049 0.000 0.996 214 K CA 0.655 56.925 56.287 -0.028 0.000 0.737 214 K CB -1.260 31.229 32.500 -0.019 0.000 1.308 214 K HN 0.124 nan 8.250 nan 0.000 0.470 215 I N 0.501 121.032 120.570 -0.064 0.000 2.404 215 I HA 0.299 4.469 4.170 0.000 0.000 0.293 215 I C -1.977 174.064 176.117 -0.126 0.000 0.992 215 I CA -3.029 58.207 61.300 -0.108 0.000 1.149 215 I CB 1.195 39.126 38.000 -0.115 0.000 1.315 215 I HN -0.150 nan 8.210 nan 0.000 0.446 216 P HA 0.063 nan 4.420 nan 0.000 0.264 216 P C -0.477 176.686 177.300 -0.228 0.000 1.193 216 P CA 0.181 63.111 63.100 -0.284 0.000 0.763 216 P CB 0.771 31.990 31.700 -0.801 0.000 0.810 217 V N 5.295 125.134 119.914 -0.125 0.000 2.540 217 V HA 0.500 4.620 4.120 0.000 0.000 0.302 217 V C -0.767 175.140 176.094 -0.311 0.000 1.035 217 V CA -0.687 61.447 62.300 -0.277 0.000 0.873 217 V CB 2.132 33.760 31.823 -0.325 0.000 0.992 217 V HN 0.159 nan 8.190 nan 0.000 0.428 218 V N 6.915 126.559 119.914 -0.449 0.000 2.769 218 V HA 0.654 4.774 4.120 0.000 0.000 0.312 218 V C -0.891 174.888 176.094 -0.525 0.000 1.061 218 V CA -0.573 61.537 62.300 -0.316 0.000 0.931 218 V CB 1.946 33.684 31.823 -0.142 0.000 1.010 218 V HN 0.781 nan 8.190 nan 0.000 0.433 219 F N 3.510 123.465 119.950 0.008 0.000 2.520 219 F HA 0.709 5.236 4.527 0.000 0.000 0.322 219 F C -0.279 175.550 175.800 0.048 0.000 1.103 219 F CA -0.732 57.279 58.000 0.018 0.000 0.926 219 F CB 1.699 40.711 39.000 0.020 0.000 1.154 219 F HN 0.096 nan 8.300 nan 0.000 0.453 220 L N 4.407 125.776 121.223 0.243 0.000 2.372 220 L HA 0.504 4.844 4.340 0.000 0.000 0.273 220 L C -0.807 176.184 176.870 0.201 0.000 0.989 220 L CA -0.724 54.236 54.840 0.200 0.000 0.841 220 L CB 1.383 43.547 42.059 0.175 0.000 1.225 220 L HN 0.455 nan 8.230 nan 0.000 0.414 221 K N 3.198 123.719 120.400 0.202 0.000 2.413 221 K HA 0.692 5.012 4.320 0.000 0.000 0.257 221 K C -0.754 175.951 176.600 0.176 0.000 0.946 221 K CA -0.397 55.984 56.287 0.157 0.000 0.823 221 K CB 2.602 35.158 32.500 0.094 0.000 1.109 221 K HN 0.565 nan 8.250 nan 0.000 0.427 222 A N 3.055 125.960 122.820 0.141 0.000 2.258 222 A HA 0.422 4.742 4.320 0.000 0.000 0.316 222 A C -0.148 177.506 177.584 0.116 0.000 1.279 222 A CA -0.709 51.414 52.037 0.143 0.000 0.876 222 A CB 0.587 19.656 19.000 0.116 0.000 1.170 222 A HN 0.386 nan 8.150 nan 0.000 0.520 223 V N 3.741 123.729 119.914 0.124 0.000 2.446 223 V HA 0.121 4.241 4.120 0.000 0.000 0.276 223 V C 1.535 177.673 176.094 0.073 0.000 1.030 223 V CA 1.060 63.404 62.300 0.073 0.000 1.033 223 V CB 0.241 32.107 31.823 0.072 0.000 0.993 223 V HN 1.058 nan 8.190 nan 0.000 0.477 224 T N -0.225 114.381 114.554 0.087 0.000 3.037 224 T HA 0.151 4.501 4.350 0.000 0.000 0.251 224 T C 0.270 175.018 174.700 0.081 0.000 1.079 224 T CA 0.185 62.350 62.100 0.107 0.000 1.067 224 T CB 0.066 69.076 68.868 0.237 0.000 0.948 224 T HN 0.792 nan 8.240 nan 0.000 0.496 225 D N 0.464 120.888 120.400 0.039 0.000 2.623 225 D HA 0.300 4.940 4.640 0.000 0.000 0.241 225 D C -1.306 174.948 176.300 -0.077 0.000 1.241 225 D CA -0.836 53.163 54.000 -0.002 0.000 0.788 225 D CB 1.505 42.317 40.800 0.021 0.000 1.413 225 D HN 0.150 nan 8.370 nan 0.000 0.429 226 L N 1.620 122.792 121.223 -0.084 0.000 2.262 226 L HA 0.246 4.587 4.340 0.000 0.000 0.288 226 L C 1.460 178.212 176.870 -0.198 0.000 1.035 226 L CA -0.882 53.876 54.840 -0.136 0.000 0.820 226 L CB 1.883 43.902 42.059 -0.066 0.000 1.204 226 L HN 0.289 nan 8.230 nan 0.000 0.424 227 V N 1.137 120.814 119.914 -0.394 0.000 2.626 227 V HA -0.179 3.941 4.120 0.000 0.000 0.252 227 V C 1.275 177.210 176.094 -0.265 0.000 1.067 227 V CA 1.673 63.697 62.300 -0.461 0.000 1.081 227 V CB -0.574 30.689 31.823 -0.934 0.000 0.686 227 V HN 0.934 nan 8.190 nan 0.000 0.468 228 D N -0.185 120.114 120.400 -0.167 0.000 2.491 228 D HA 0.274 4.914 4.640 0.000 0.000 0.228 228 D C 0.616 176.923 176.300 0.011 0.000 1.183 228 D CA 0.300 54.321 54.000 0.034 0.000 0.827 228 D CB 0.122 41.045 40.800 0.205 0.000 0.989 228 D HN 0.318 nan 8.370 nan 0.000 0.494 229 G N 0.101 108.884 108.800 -0.028 0.000 2.887 229 G HA2 0.417 4.377 3.960 0.000 0.000 0.277 229 G HA3 0.417 4.377 3.960 0.000 0.000 0.277 229 G C -0.229 174.665 174.900 -0.011 0.000 1.346 229 G CA -0.827 44.264 45.100 -0.015 0.000 1.058 229 G HN 0.092 nan 8.290 nan 0.000 0.535 230 D N -1.310 119.086 120.400 -0.006 0.000 2.368 230 D HA 0.180 4.820 4.640 0.000 0.000 0.218 230 D C 0.330 176.628 176.300 -0.004 0.000 1.112 230 D CA 0.081 54.079 54.000 -0.003 0.000 0.834 230 D CB 0.409 41.209 40.800 0.001 0.000 0.953 230 D HN 0.127 nan 8.370 nan 0.000 0.505 231 K N 1.034 121.430 120.400 -0.007 0.000 2.259 231 K HA 0.441 4.761 4.320 0.000 0.000 0.252 231 K C -2.670 173.927 176.600 -0.006 0.000 0.936 231 K CA -2.118 54.167 56.287 -0.004 0.000 0.810 231 K CB 1.534 34.034 32.500 -0.000 0.000 1.143 231 K HN -0.091 nan 8.250 nan 0.000 0.427 232 P HA 0.025 nan 4.420 nan 0.000 0.268 232 P C 0.306 177.610 177.300 0.007 0.000 1.205 232 P CA -0.104 62.997 63.100 0.001 0.000 0.771 232 P CB 0.581 32.286 31.700 0.008 0.000 0.858 233 T N 1.577 116.129 114.554 -0.004 0.000 2.643 233 T HA -0.197 4.153 4.350 0.000 0.000 0.264 233 T C 1.801 176.536 174.700 0.059 0.000 1.045 233 T CA 1.966 64.065 62.100 -0.001 0.000 1.155 233 T CB -0.746 68.093 68.868 -0.047 0.000 0.863 233 T HN 0.493 nan 8.240 nan 0.000 0.420 234 A N 1.399 124.253 122.820 0.055 0.000 1.892 234 A HA -0.249 4.071 4.320 0.000 0.000 0.218 234 A C 2.223 179.901 177.584 0.155 0.000 1.188 234 A CA 2.367 54.475 52.037 0.118 0.000 0.631 234 A CB -0.822 18.221 19.000 0.073 0.000 0.822 234 A HN 0.687 nan 8.150 nan 0.000 0.447 235 E N -0.554 119.697 120.200 0.085 0.000 2.051 235 E HA -0.251 4.099 4.350 0.000 0.000 0.192 235 E C 2.046 178.679 176.600 0.054 0.000 0.991 235 E CA 1.421 57.856 56.400 0.057 0.000 0.799 235 E CB -0.207 29.512 29.700 0.032 0.000 0.748 235 E HN 0.745 nan 8.360 nan 0.000 0.449 236 E N -0.517 119.720 120.200 0.063 0.000 2.072 236 E HA -0.197 4.153 4.350 0.000 0.000 0.191 236 E C 1.839 178.486 176.600 0.080 0.000 0.985 236 E CA 1.060 57.491 56.400 0.051 0.000 0.801 236 E CB -0.289 29.433 29.700 0.038 0.000 0.750 236 E HN 0.358 nan 8.360 nan 0.000 0.452 237 F N 1.346 121.282 119.950 -0.022 0.000 2.043 237 F HA -0.231 4.297 4.527 0.000 0.000 0.297 237 F C 1.768 177.563 175.800 -0.009 0.000 1.121 237 F CA 1.735 59.724 58.000 -0.017 0.000 1.199 237 F CB -0.476 38.514 39.000 -0.018 0.000 0.968 237 F HN 0.005 nan 8.300 nan 0.000 0.478 238 L N 0.188 121.270 121.223 -0.236 0.000 2.083 238 L HA -0.235 4.105 4.340 0.000 0.000 0.209 238 L C 2.710 179.452 176.870 -0.214 0.000 1.083 238 L CA 1.829 56.470 54.840 -0.330 0.000 0.752 238 L CB -1.061 40.932 42.059 -0.109 0.000 0.899 238 L HN 0.361 nan 8.230 nan 0.000 0.433 239 Q N 0.278 120.012 119.800 -0.111 0.000 2.124 239 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 239 Q C 1.467 177.414 176.000 -0.088 0.000 0.977 239 Q CA 1.626 57.384 55.803 -0.075 0.000 0.850 239 Q CB 0.112 28.829 28.738 -0.035 0.000 0.901 239 Q HN 0.510 nan 8.270 nan 0.000 0.429 240 N N 0.055 118.692 118.700 -0.104 0.000 2.254 240 N HA -0.026 4.714 4.740 0.000 0.000 0.190 240 N C 1.469 176.908 175.510 -0.118 0.000 1.107 240 N CA 0.037 53.038 53.050 -0.081 0.000 0.869 240 N CB 0.180 38.648 38.487 -0.032 0.000 0.983 240 N HN 0.174 nan 8.380 nan 0.000 0.487 241 L N 1.598 122.679 121.223 -0.236 0.000 1.997 241 L HA -0.179 4.161 4.340 0.000 0.000 0.216 241 L C 1.878 178.667 176.870 -0.134 0.000 1.074 241 L CA 1.912 56.589 54.840 -0.271 0.000 0.763 241 L CB -1.241 40.527 42.059 -0.485 0.000 0.890 241 L HN 0.071 nan 8.230 nan 0.000 0.434 242 T N -1.289 113.195 114.554 -0.116 0.000 2.674 242 T HA -0.150 4.200 4.350 0.000 0.000 0.265 242 T C 1.973 176.644 174.700 -0.047 0.000 1.039 242 T CA 1.673 63.730 62.100 -0.072 0.000 1.150 242 T CB -0.474 68.355 68.868 -0.064 0.000 0.864 242 T HN 0.206 nan 8.240 nan 0.000 0.427 243 V N 1.341 121.230 119.914 -0.043 0.000 2.295 243 V HA -0.136 3.985 4.120 0.000 0.000 0.246 243 V C 2.692 178.778 176.094 -0.014 0.000 1.049 243 V CA 1.315 63.599 62.300 -0.026 0.000 1.024 243 V CB -0.732 31.078 31.823 -0.021 0.000 0.648 243 V HN 0.308 nan 8.190 nan 0.000 0.447 244 V N -0.144 119.763 119.914 -0.012 0.000 2.515 244 V HA -0.241 3.880 4.120 0.000 0.000 0.250 244 V C 2.543 178.647 176.094 0.017 0.000 1.058 244 V CA 2.394 64.701 62.300 0.011 0.000 1.064 244 V CB -0.977 30.861 31.823 0.025 0.000 0.675 244 V HN 0.617 nan 8.190 nan 0.000 0.461 245 T N 0.556 115.110 114.554 -0.000 0.000 2.746 245 T HA -0.173 4.177 4.350 0.000 0.000 0.267 245 T C 2.081 176.781 174.700 -0.001 0.000 1.039 245 T CA 1.640 63.742 62.100 0.003 0.000 1.142 245 T CB -0.375 68.486 68.868 -0.013 0.000 0.866 245 T HN 0.584 nan 8.240 nan 0.000 0.444 246 A N 1.355 124.170 122.820 -0.009 0.000 1.933 246 A HA 0.181 4.501 4.320 0.000 0.000 0.218 246 A C 2.639 180.223 177.584 -0.001 0.000 1.175 246 A CA 1.766 53.796 52.037 -0.012 0.000 0.628 246 A CB -1.053 17.936 19.000 -0.017 0.000 0.814 246 A HN 0.503 nan 8.150 nan 0.000 0.444 247 A N -0.361 122.464 122.820 0.008 0.000 1.877 247 A HA -0.055 4.265 4.320 0.000 0.000 0.216 247 A C 2.110 179.712 177.584 0.030 0.000 1.186 247 A CA 1.748 53.796 52.037 0.018 0.000 0.620 247 A CB -0.707 18.308 19.000 0.025 0.000 0.822 247 A HN 0.659 nan 8.150 nan 0.000 0.443 248 L N 0.252 121.499 121.223 0.039 0.000 1.990 248 L HA -0.228 4.112 4.340 0.000 0.000 0.213 248 L C 2.418 179.313 176.870 0.042 0.000 1.072 248 L CA 2.812 57.685 54.840 0.055 0.000 0.755 248 L CB -0.683 41.413 42.059 0.062 0.000 0.889 248 L HN 0.582 nan 8.230 nan 0.000 0.432 249 E N -0.386 119.823 120.200 0.015 0.000 2.058 249 E HA -0.195 4.155 4.350 0.000 0.000 0.194 249 E C 2.088 178.699 176.600 0.018 0.000 0.997 249 E CA 1.410 57.808 56.400 -0.003 0.000 0.801 249 E CB -0.626 29.058 29.700 -0.027 0.000 0.746 249 E HN 0.590 nan 8.360 nan 0.000 0.450 250 G N 0.165 108.974 108.800 0.014 0.000 2.513 250 G HA2 -0.317 3.644 3.960 0.000 0.000 0.219 250 G HA3 -0.317 3.644 3.960 0.000 0.000 0.219 250 G C 1.712 176.636 174.900 0.040 0.000 1.160 250 G CA 1.796 46.907 45.100 0.018 0.000 0.767 250 G HN 0.363 nan 8.290 nan 0.000 0.571 251 T N 1.360 115.943 114.554 0.047 0.000 2.812 251 T HA 0.167 4.517 4.350 0.000 0.000 0.264 251 T C 2.825 177.583 174.700 0.097 0.000 1.042 251 T CA 1.314 63.450 62.100 0.060 0.000 1.140 251 T CB -0.332 68.568 68.868 0.053 0.000 0.870 251 T HN 0.393 nan 8.240 nan 0.000 0.445 252 A N 1.543 124.430 122.820 0.112 0.000 1.908 252 A HA -0.148 4.173 4.320 0.000 0.000 0.218 252 A C 2.536 180.223 177.584 0.172 0.000 1.181 252 A CA 2.155 54.292 52.037 0.166 0.000 0.627 252 A CB -1.377 17.671 19.000 0.080 0.000 0.818 252 A HN 0.455 nan 8.150 nan 0.000 0.445 253 T N 0.177 114.829 114.554 0.164 0.000 2.635 253 T HA -0.191 4.159 4.350 0.000 0.000 0.267 253 T C 1.927 176.772 174.700 0.243 0.000 1.040 253 T CA 1.910 64.178 62.100 0.281 0.000 1.156 253 T CB -0.280 68.688 68.868 0.166 0.000 0.863 253 T HN 0.569 nan 8.240 nan 0.000 0.430 254 K N 0.429 120.925 120.400 0.160 0.000 2.103 254 K HA -0.057 4.263 4.320 0.000 0.000 0.207 254 K C 2.323 179.037 176.600 0.191 0.000 1.048 254 K CA 0.927 57.307 56.287 0.154 0.000 0.930 254 K CB -0.457 32.100 32.500 0.095 0.000 0.716 254 K HN 0.153 nan 8.250 nan 0.000 0.444 255 V N 1.798 121.814 119.914 0.169 0.000 2.295 255 V HA -0.254 3.866 4.120 0.000 0.000 0.246 255 V C 2.174 178.401 176.094 0.223 0.000 1.049 255 V CA 1.636 64.041 62.300 0.176 0.000 1.024 255 V CB -0.343 31.569 31.823 0.148 0.000 0.648 255 V HN 0.284 nan 8.190 nan 0.000 0.447 256 I N 0.315 121.007 120.570 0.203 0.000 2.179 256 I HA -0.231 3.939 4.170 0.000 0.000 0.242 256 I C 2.386 178.608 176.117 0.176 0.000 1.088 256 I CA 1.514 62.888 61.300 0.123 0.000 1.357 256 I CB -0.521 37.392 38.000 -0.146 0.000 1.051 256 I HN 0.366 nan 8.210 nan 0.000 0.409 257 N N 0.728 119.578 118.700 0.250 0.000 2.166 257 N HA -0.217 4.524 4.740 0.000 0.000 0.186 257 N C 1.762 177.397 175.510 0.208 0.000 1.019 257 N CA 1.351 54.553 53.050 0.252 0.000 0.856 257 N CB -0.545 38.089 38.487 0.245 0.000 0.993 257 N HN 0.290 nan 8.380 nan 0.000 0.426 258 F N 1.571 121.576 119.950 0.092 0.000 2.102 258 F HA -0.034 4.494 4.527 0.000 0.000 0.298 258 F C 2.157 177.991 175.800 0.057 0.000 1.105 258 F CA 1.092 59.132 58.000 0.067 0.000 1.239 258 F CB -0.215 38.819 39.000 0.058 0.000 0.991 258 F HN -0.085 nan 8.300 nan 0.000 0.474 259 I N 0.219 120.909 120.570 0.201 0.000 2.361 259 I HA -0.293 3.877 4.170 0.000 0.000 0.251 259 I C 0.576 176.686 176.117 -0.012 0.000 1.133 259 I CA 0.764 62.117 61.300 0.088 0.000 1.413 259 I CB -0.815 37.249 38.000 0.108 0.000 1.073 259 I HN 0.122 nan 8.210 nan 0.000 0.424 260 N N 1.099 119.812 118.700 0.022 0.000 2.365 260 N HA 0.064 4.804 4.740 0.000 0.000 0.265 260 N C 0.820 176.308 175.510 -0.037 0.000 1.288 260 N CA 1.371 54.434 53.050 0.021 0.000 0.869 260 N CB 0.492 39.034 38.487 0.091 0.000 1.071 260 N HN 0.413 nan 8.380 nan 0.000 0.480 261 G N 2.530 111.309 108.800 -0.035 0.000 2.241 261 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 261 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 261 G C 0.327 175.188 174.900 -0.065 0.000 0.998 261 G CA 0.053 45.123 45.100 -0.050 0.000 0.621 261 G HN 0.655 nan 8.290 nan 0.000 0.519 262 R N 0.834 121.284 120.500 -0.083 0.000 2.549 262 R HA 0.541 4.881 4.340 0.000 0.000 0.267 262 R C 0.404 176.680 176.300 -0.039 0.000 1.045 262 R CA -0.077 55.975 56.100 -0.081 0.000 1.115 262 R CB 0.462 30.682 30.300 -0.133 0.000 1.121 262 R HN 0.520 nan 8.270 nan 0.000 0.543 263 N N 0.045 118.733 118.700 -0.019 0.000 2.485 263 N HA 0.129 4.869 4.740 0.000 0.000 0.280 263 N C 0.746 176.276 175.510 0.033 0.000 1.205 263 N CA -0.623 52.426 53.050 -0.002 0.000 0.959 263 N CB 0.461 38.949 38.487 0.002 0.000 1.206 263 N HN 0.441 nan 8.380 nan 0.000 0.545 264 L N -0.437 120.806 121.223 0.033 0.000 2.043 264 L HA -0.192 4.148 4.340 0.000 0.000 0.212 264 L C 2.117 179.134 176.870 0.245 0.000 1.075 264 L CA 1.412 56.309 54.840 0.096 0.000 0.752 264 L CB -0.601 41.454 42.059 -0.006 0.000 0.891 264 L HN 0.594 nan 8.230 nan 0.000 0.432 265 S N -0.329 115.470 115.700 0.165 0.000 2.387 265 S HA -0.201 4.270 4.470 0.000 0.000 0.230 265 S C 1.399 176.063 174.600 0.108 0.000 1.035 265 S CA 1.555 59.832 58.200 0.128 0.000 1.014 265 S CB -0.312 62.934 63.200 0.076 0.000 0.836 265 S HN 0.474 nan 8.310 nan 0.000 0.466 266 D N 0.187 120.642 120.400 0.091 0.000 2.363 266 D HA 0.341 4.981 4.640 0.000 0.000 0.220 266 D C 0.226 176.617 176.300 0.150 0.000 0.994 266 D CA 0.313 54.359 54.000 0.077 0.000 0.890 266 D CB 0.054 40.860 40.800 0.010 0.000 0.906 266 D HN 0.139 nan 8.370 nan 0.000 0.530 267 L N 0.000 121.346 121.223 0.205 0.000 2.949 267 L HA 0.000 4.340 4.340 0.000 0.000 0.249 267 L CA 0.000 55.023 54.840 0.305 0.000 0.813 267 L CB 0.000 42.306 42.059 0.411 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502