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_B 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 0.000 176.869 176.870 -0.002 0.000 1.165 23 L CA 0.000 54.842 54.840 0.004 0.000 0.813 23 L CB 0.000 42.065 42.059 0.009 0.000 0.961 24 R N 0.307 120.803 120.500 -0.007 0.000 2.664 24 R HA 0.888 5.237 4.340 0.015 0.000 0.286 24 R C -2.781 173.511 176.300 -0.014 0.000 0.967 24 R CA -1.646 54.447 56.100 -0.011 0.000 0.933 24 R CB -0.036 30.255 30.300 -0.015 0.000 1.146 24 R HN 0.385 nan 8.270 nan 0.000 0.468 25 P HA 0.136 nan 4.420 nan 0.000 0.266 25 P C -0.265 177.020 177.300 -0.024 0.000 1.195 25 P CA -0.250 62.839 63.100 -0.018 0.000 0.768 25 P CB 0.252 31.941 31.700 -0.018 0.000 0.838 26 I N 1.743 122.296 120.570 -0.029 0.000 2.821 26 I HA -0.138 4.041 4.170 0.015 0.000 0.294 26 I C 1.441 177.540 176.117 -0.028 0.000 1.210 26 I CA 1.076 62.351 61.300 -0.040 0.000 1.430 26 I CB 0.135 38.108 38.000 -0.045 0.000 1.356 26 I HN 0.446 nan 8.210 nan 0.000 0.563 27 S N 2.390 118.071 115.700 -0.032 0.000 2.559 27 S HA 0.171 4.649 4.470 0.015 0.000 0.226 27 S C 0.440 175.031 174.600 -0.014 0.000 1.030 27 S CA -0.232 57.957 58.200 -0.017 0.000 0.956 27 S CB 0.631 63.822 63.200 -0.016 0.000 0.900 27 S HN 0.584 nan 8.310 nan 0.000 0.510 28 S N 0.664 116.345 115.700 -0.032 0.000 2.668 28 S HA 0.654 5.133 4.470 0.015 0.000 0.277 28 S C -1.446 173.118 174.600 -0.060 0.000 1.170 28 S CA -0.416 57.766 58.200 -0.031 0.000 0.994 28 S CB 1.531 64.713 63.200 -0.031 0.000 1.051 28 S HN 0.264 nan 8.310 nan 0.000 0.484 29 V N 4.742 124.625 119.914 -0.052 0.000 2.540 29 V HA 0.650 4.779 4.120 0.015 0.000 0.302 29 V C -0.476 175.574 176.094 -0.074 0.000 1.035 29 V CA -0.710 61.525 62.300 -0.108 0.000 0.873 29 V CB 1.897 33.648 31.823 -0.121 0.000 0.992 29 V HN 0.689 nan 8.190 nan 0.000 0.428 30 V N 4.794 124.625 119.914 -0.139 0.000 2.417 30 V HA 0.504 4.633 4.120 0.015 0.000 0.291 30 V C -0.681 175.319 176.094 -0.156 0.000 1.024 30 V CA -0.443 61.816 62.300 -0.069 0.000 0.861 30 V CB 1.558 33.341 31.823 -0.068 0.000 0.985 30 V HN 0.666 nan 8.190 nan 0.000 0.436 31 F N 3.779 123.695 119.950 -0.057 0.000 2.404 31 F HA 0.505 5.041 4.527 0.016 0.000 0.345 31 F C 0.293 176.070 175.800 -0.038 0.000 1.110 31 F CA -0.436 57.532 58.000 -0.054 0.000 1.130 31 F CB 1.689 40.661 39.000 -0.046 0.000 1.129 31 F HN 0.155 nan 8.300 nan 0.000 0.500 32 V N 5.967 125.936 119.914 0.092 0.000 2.328 32 V HA 0.411 4.540 4.120 0.015 0.000 0.278 32 V C -0.105 176.045 176.094 0.093 0.000 1.021 32 V CA -0.548 61.782 62.300 0.050 0.000 0.838 32 V CB 0.907 32.716 31.823 -0.023 0.000 0.999 32 V HN 0.518 nan 8.190 nan 0.000 0.447 33 I N 3.459 124.086 120.570 0.096 0.000 2.478 33 I HA 0.468 4.647 4.170 0.015 0.000 0.287 33 I C 1.072 177.234 176.117 0.075 0.000 1.042 33 I CA -0.563 60.797 61.300 0.100 0.000 1.067 33 I CB 2.143 40.208 38.000 0.108 0.000 1.233 33 I HN 0.594 nan 8.210 nan 0.000 0.431 34 A N 7.000 129.863 122.820 0.072 0.000 1.929 34 A HA 0.171 4.499 4.320 0.015 0.000 0.216 34 A C 0.967 178.597 177.584 0.077 0.000 1.176 34 A CA 1.027 53.101 52.037 0.061 0.000 0.628 34 A CB 0.029 19.065 19.000 0.060 0.000 0.816 34 A HN 0.669 nan 8.150 nan 0.000 0.444 35 M N -0.733 118.922 119.600 0.091 0.000 2.268 35 M HA 0.259 4.748 4.480 0.015 0.000 0.344 35 M C 0.647 177.000 176.300 0.090 0.000 1.106 35 M CA -0.292 55.066 55.300 0.096 0.000 1.010 35 M CB 1.896 34.563 32.600 0.112 0.000 1.649 35 M HN 0.334 nan 8.290 nan 0.000 0.443 36 Q N 2.013 121.871 119.800 0.097 0.000 2.119 36 Q HA -0.108 4.241 4.340 0.015 0.000 0.201 36 Q C 1.867 177.906 176.000 0.066 0.000 0.972 36 Q CA 1.900 57.770 55.803 0.111 0.000 0.847 36 Q CB 0.156 28.976 28.738 0.137 0.000 0.903 36 Q HN 0.974 nan 8.270 nan 0.000 0.433 37 A N 0.672 123.520 122.820 0.047 0.000 2.019 37 A HA -0.196 4.133 4.320 0.015 0.000 0.219 37 A C 1.567 179.150 177.584 -0.000 0.000 1.164 37 A CA 1.386 53.432 52.037 0.016 0.000 0.644 37 A CB -0.296 18.709 19.000 0.009 0.000 0.805 37 A HN 0.440 nan 8.150 nan 0.000 0.449 38 E N -0.499 119.712 120.200 0.018 0.000 2.285 38 E HA 0.065 4.424 4.350 0.015 0.000 0.194 38 E C 2.035 178.622 176.600 -0.021 0.000 0.997 38 E CA 0.595 57.001 56.400 0.010 0.000 0.845 38 E CB -0.110 29.616 29.700 0.044 0.000 0.782 38 E HN 0.638 nan 8.360 nan 0.000 0.491 39 A N 0.764 123.570 122.820 -0.024 0.000 1.984 39 A HA 0.014 4.343 4.320 0.015 0.000 0.214 39 A C 2.071 179.539 177.584 -0.194 0.000 1.173 39 A CA 0.272 52.256 52.037 -0.087 0.000 0.673 39 A CB -0.275 18.722 19.000 -0.004 0.000 0.830 39 A HN 0.088 nan 8.150 nan 0.000 0.453 40 L N -0.085 121.042 121.223 -0.160 0.000 2.012 40 L HA -0.136 4.213 4.340 0.015 0.000 0.210 40 L C -0.544 176.218 176.870 -0.180 0.000 1.073 40 L CA 1.725 56.441 54.840 -0.207 0.000 0.748 40 L CB -1.281 40.714 42.059 -0.107 0.000 0.891 40 L HN 0.246 nan 8.230 nan 0.000 0.431 41 P HA -0.161 nan 4.420 nan 0.000 0.217 41 P C 1.902 179.138 177.300 -0.106 0.000 1.150 41 P CA 1.337 64.377 63.100 -0.099 0.000 0.832 41 P CB 0.066 31.724 31.700 -0.072 0.000 0.787 42 L N -1.235 119.911 121.223 -0.128 0.000 2.046 42 L HA -0.145 4.204 4.340 0.015 0.000 0.208 42 L C 2.431 179.240 176.870 -0.102 0.000 1.077 42 L CA 1.256 56.028 54.840 -0.114 0.000 0.747 42 L CB -1.102 40.802 42.059 -0.258 0.000 0.896 42 L HN -0.147 nan 8.230 nan 0.000 0.432 43 V N 0.460 120.233 119.914 -0.235 0.000 2.255 43 V HA -0.356 3.773 4.120 0.015 0.000 0.247 43 V C 1.998 178.002 176.094 -0.150 0.000 1.051 43 V CA 2.546 64.675 62.300 -0.286 0.000 1.018 43 V CB -0.829 30.608 31.823 -0.644 0.000 0.641 43 V HN 0.534 nan 8.190 nan 0.000 0.445 44 N N -0.146 118.466 118.700 -0.147 0.000 2.223 44 N HA -0.219 4.530 4.740 0.015 0.000 0.185 44 N C 1.813 177.263 175.510 -0.101 0.000 1.016 44 N CA 1.131 54.119 53.050 -0.103 0.000 0.863 44 N CB -0.191 38.239 38.487 -0.095 0.000 0.983 44 N HN 0.339 nan 8.380 nan 0.000 0.429 45 K N 0.802 121.136 120.400 -0.110 0.000 2.097 45 K HA -0.024 4.305 4.320 0.015 0.000 0.205 45 K C 0.555 176.921 176.600 -0.389 0.000 1.050 45 K CA 1.368 57.519 56.287 -0.227 0.000 0.938 45 K CB -0.148 32.220 32.500 -0.219 0.000 0.718 45 K HN 0.151 nan 8.250 nan 0.000 0.442 46 F N -0.233 119.607 119.950 -0.182 0.000 2.641 46 F HA 0.306 4.843 4.527 0.016 0.000 0.302 46 F C 1.036 176.769 175.800 -0.113 0.000 1.098 46 F CA 0.168 58.042 58.000 -0.211 0.000 1.318 46 F CB 0.648 39.478 39.000 -0.283 0.000 1.035 46 F HN 0.215 nan 8.300 nan 0.000 0.551 47 G N 1.744 110.549 108.800 0.009 0.000 2.305 47 G HA2 -0.306 3.662 3.960 0.015 0.000 0.287 47 G HA3 -0.306 3.662 3.960 0.015 0.000 0.287 47 G C 0.119 175.017 174.900 -0.003 0.000 1.036 47 G CA -0.127 44.972 45.100 -0.001 0.000 0.887 47 G HN 0.317 nan 8.290 nan 0.000 0.505 48 L N 0.151 121.366 121.223 -0.015 0.000 2.417 48 L HA 0.516 4.865 4.340 0.015 0.000 0.268 48 L C 0.751 177.592 176.870 -0.048 0.000 1.158 48 L CA -0.382 54.433 54.840 -0.042 0.000 0.819 48 L CB 1.285 43.337 42.059 -0.012 0.000 1.112 48 L HN 0.172 nan 8.230 nan 0.000 0.458 49 S N 0.548 116.146 115.700 -0.170 0.000 2.509 49 S HA 0.209 4.688 4.470 0.015 0.000 0.297 49 S C -0.394 174.250 174.600 0.073 0.000 1.118 49 S CA -0.737 57.403 58.200 -0.100 0.000 1.074 49 S CB 1.640 64.704 63.200 -0.226 0.000 1.038 49 S HN 0.558 nan 8.310 nan 0.000 0.498 50 E N 1.968 122.292 120.200 0.208 0.000 2.351 50 E HA 0.078 4.437 4.350 0.015 0.000 0.266 50 E C -0.497 176.188 176.600 0.142 0.000 1.031 50 E CA -0.138 56.326 56.400 0.107 0.000 0.911 50 E CB 0.384 30.122 29.700 0.064 0.000 0.986 50 E HN 0.476 nan 8.360 nan 0.000 0.446 51 T N 3.678 118.313 114.554 0.136 0.000 2.928 51 T HA 0.000 4.359 4.350 0.015 0.000 0.305 51 T C 1.178 175.898 174.700 0.033 0.000 1.035 51 T CA 0.378 62.540 62.100 0.104 0.000 1.145 51 T CB 0.911 69.794 68.868 0.025 0.000 0.963 51 T HN 0.692 nan 8.240 nan 0.000 0.545 52 T N -1.938 112.631 114.554 0.025 0.000 2.971 52 T HA 0.045 4.404 4.350 0.015 0.000 0.252 52 T C 1.039 175.735 174.700 -0.006 0.000 1.022 52 T CA -0.074 62.033 62.100 0.013 0.000 0.980 52 T CB 0.144 69.028 68.868 0.026 0.000 1.044 52 T HN 0.637 nan 8.240 nan 0.000 0.501 53 D N 1.481 121.870 120.400 -0.020 0.000 2.358 53 D HA 0.098 4.746 4.640 0.015 0.000 0.224 53 D C 0.028 176.313 176.300 -0.025 0.000 1.123 53 D CA -0.217 53.769 54.000 -0.024 0.000 0.833 53 D CB -0.610 40.170 40.800 -0.033 0.000 0.946 53 D HN 0.228 nan 8.370 nan 0.000 0.505 54 S N 1.522 117.210 115.700 -0.021 0.000 3.378 54 S HA -0.122 4.356 4.470 0.015 0.000 0.365 54 S C -1.419 173.173 174.600 -0.013 0.000 0.951 54 S CA 0.541 58.729 58.200 -0.020 0.000 1.274 54 S CB -0.950 62.227 63.200 -0.038 0.000 0.915 54 S HN 0.484 nan 8.310 nan 0.000 0.513 55 P HA 0.059 nan 4.420 nan 0.000 0.233 55 P C 0.857 178.173 177.300 0.027 0.000 1.167 55 P CA 0.559 63.657 63.100 -0.002 0.000 0.770 55 P CB 0.081 31.771 31.700 -0.017 0.000 0.837 56 L N -1.823 119.441 121.223 0.068 0.000 2.640 56 L HA 0.445 4.794 4.340 0.015 0.000 0.230 56 L C 0.952 177.859 176.870 0.062 0.000 1.123 56 L CA 0.173 55.100 54.840 0.144 0.000 0.900 56 L CB -0.165 42.104 42.059 0.350 0.000 1.146 56 L HN 0.050 nan 8.230 nan 0.000 0.484 57 G N 1.062 109.840 108.800 -0.036 0.000 2.312 57 G HA2 0.001 3.969 3.960 0.015 0.000 0.347 57 G HA3 0.001 3.969 3.960 0.015 0.000 0.347 57 G C -1.285 173.523 174.900 -0.152 0.000 1.564 57 G CA -0.930 44.104 45.100 -0.111 0.000 0.981 57 G HN 0.067 nan 8.290 nan 0.000 0.678 58 K N -0.103 120.221 120.400 -0.127 0.000 2.144 58 K HA 0.615 4.944 4.320 0.015 0.000 0.270 58 K C 1.118 177.634 176.600 -0.141 0.000 1.005 58 K CA 0.348 56.569 56.287 -0.110 0.000 0.932 58 K CB 1.526 33.984 32.500 -0.070 0.000 1.021 58 K HN 2.386 nan 8.250 nan 0.000 0.462 59 G N 1.988 110.716 108.800 -0.119 0.000 2.168 59 G HA2 -0.256 3.713 3.960 0.015 0.000 0.257 59 G HA3 -0.256 3.713 3.960 0.015 0.000 0.257 59 G C -0.151 174.648 174.900 -0.169 0.000 0.997 59 G CA 0.361 45.392 45.100 -0.116 0.000 0.708 59 G HN 0.485 nan 8.290 nan 0.000 0.520 60 L N 0.313 121.386 121.223 -0.251 0.000 2.379 60 L HA 0.414 4.763 4.340 0.015 0.000 0.269 60 L C -0.267 176.463 176.870 -0.234 0.000 1.084 60 L CA -1.816 52.777 54.840 -0.412 0.000 0.802 60 L CB 1.357 42.903 42.059 -0.854 0.000 1.175 60 L HN -0.030 nan 8.230 nan 0.000 0.448 61 P HA -0.016 nan 4.420 nan 0.000 0.249 61 P C -0.356 177.061 177.300 0.196 0.000 1.229 61 P CA -0.005 63.120 63.100 0.042 0.000 0.788 61 P CB 0.178 31.935 31.700 0.096 0.000 1.072 62 W N 1.058 122.361 121.300 0.004 0.000 2.170 62 W HA 0.180 4.846 4.660 0.011 0.000 0.342 62 W C 0.277 176.771 176.519 -0.042 0.000 1.294 62 W CA -0.605 56.738 57.345 -0.003 0.000 1.246 62 W CB -0.218 29.246 29.460 0.007 0.000 1.156 62 W HN -0.326 nan 8.180 nan 0.000 0.572 63 V N 4.786 124.792 119.914 0.152 0.000 2.495 63 V HA 0.430 4.559 4.120 0.015 0.000 0.298 63 V C -0.669 175.332 176.094 -0.155 0.000 1.031 63 V CA -1.042 61.213 62.300 -0.074 0.000 0.871 63 V CB 1.422 33.154 31.823 -0.152 0.000 0.988 63 V HN 0.314 nan 8.190 nan 0.000 0.432 64 L N 5.600 126.680 121.223 -0.238 0.000 2.362 64 L HA 0.698 5.047 4.340 0.015 0.000 0.275 64 L C -1.446 175.272 176.870 -0.253 0.000 0.998 64 L CA -0.150 54.605 54.840 -0.142 0.000 0.820 64 L CB 1.678 43.741 42.059 0.007 0.000 1.270 64 L HN 0.563 nan 8.230 nan 0.000 0.415 65 Y N 3.986 124.356 120.300 0.116 0.000 2.393 65 Y HA 0.630 5.189 4.550 0.015 0.000 0.341 65 Y C -0.012 175.965 175.900 0.127 0.000 0.988 65 Y CA -0.682 57.477 58.100 0.099 0.000 1.078 65 Y CB 1.465 39.942 38.460 0.028 0.000 1.203 65 Y HN 0.620 nan 8.280 nan 0.000 0.453 66 H N 0.110 119.287 119.070 0.178 0.000 2.821 66 H HA 0.942 5.507 4.556 0.015 0.000 0.373 66 H C -0.890 174.501 175.328 0.106 0.000 1.165 66 H CA -1.398 54.718 56.048 0.113 0.000 1.154 66 H CB 2.141 31.947 29.762 0.075 0.000 1.765 66 H HN 0.855 nan 8.280 nan 0.000 0.549 67 G N 0.098 108.964 108.800 0.109 0.000 2.547 67 G HA2 0.422 4.391 3.960 0.015 0.000 0.291 67 G HA3 0.422 4.391 3.960 0.015 0.000 0.291 67 G C -2.003 172.972 174.900 0.125 0.000 1.471 67 G CA -0.538 44.603 45.100 0.068 0.000 0.798 67 G HN 0.545 nan 8.290 nan 0.000 0.504 68 V N 0.818 120.810 119.914 0.130 0.000 2.487 68 V HA 0.639 4.768 4.120 0.015 0.000 0.298 68 V C -0.848 175.356 176.094 0.182 0.000 1.028 68 V CA -0.688 61.691 62.300 0.132 0.000 0.860 68 V CB 1.583 33.463 31.823 0.094 0.000 0.991 68 V HN 0.970 nan 8.190 nan 0.000 0.427 69 H N 4.386 123.505 119.070 0.082 0.000 3.013 69 H HA 0.510 5.075 4.556 0.015 0.000 0.326 69 H C 0.326 175.708 175.328 0.089 0.000 0.973 69 H CA -0.378 55.739 56.048 0.114 0.000 1.369 69 H CB 0.811 30.701 29.762 0.213 0.000 1.598 69 H HN 0.723 nan 8.280 nan 0.000 0.518 70 K N 1.831 122.074 120.400 -0.261 0.000 1.673 70 K HA -0.282 4.047 4.320 0.015 0.000 0.127 70 K C 0.102 176.678 176.600 -0.040 0.000 1.035 70 K CA 2.145 58.333 56.287 -0.164 0.000 0.314 70 K CB -0.965 31.417 32.500 -0.196 0.000 0.670 70 K HN 0.703 nan 8.250 nan 0.000 0.842 71 D N 1.192 121.586 120.400 -0.009 0.000 2.339 71 D HA 0.124 4.773 4.640 0.015 0.000 0.217 71 D C -0.007 176.308 176.300 0.026 0.000 1.050 71 D CA 0.595 54.598 54.000 0.006 0.000 0.856 71 D CB 0.067 40.865 40.800 -0.002 0.000 0.922 71 D HN 0.121 nan 8.370 nan 0.000 0.518 72 L N 1.112 122.370 121.223 0.057 0.000 2.325 72 L HA 0.338 4.687 4.340 0.015 0.000 0.281 72 L C 0.408 177.322 176.870 0.073 0.000 1.004 72 L CA -0.811 54.066 54.840 0.061 0.000 0.823 72 L CB 2.546 44.649 42.059 0.073 0.000 1.236 72 L HN -0.280 nan 8.230 nan 0.000 0.415 73 R N 4.018 124.548 120.500 0.050 0.000 2.401 73 R HA 0.459 4.808 4.340 0.015 0.000 0.299 73 R C -1.050 175.283 176.300 0.056 0.000 1.064 73 R CA -0.044 56.092 56.100 0.060 0.000 1.000 73 R CB 0.436 30.763 30.300 0.044 0.000 0.973 73 R HN 0.576 nan 8.270 nan 0.000 0.438 74 I N 4.483 125.097 120.570 0.073 0.000 2.436 74 I HA 0.306 4.485 4.170 0.015 0.000 0.289 74 I C -0.431 175.747 176.117 0.102 0.000 1.010 74 I CA -0.748 60.591 61.300 0.064 0.000 1.098 74 I CB 1.922 39.916 38.000 -0.010 0.000 1.266 74 I HN 0.579 nan 8.210 nan 0.000 0.434 75 N N 5.042 123.817 118.700 0.124 0.000 2.238 75 N HA 0.601 5.350 4.740 0.015 0.000 0.302 75 N C -1.401 174.225 175.510 0.193 0.000 1.072 75 N CA -0.479 52.662 53.050 0.152 0.000 0.792 75 N CB 3.388 41.943 38.487 0.113 0.000 1.425 75 N HN 0.147 nan 8.380 nan 0.000 0.478 76 V N 1.778 121.822 119.914 0.215 0.000 2.483 76 V HA 0.353 4.482 4.120 0.015 0.000 0.297 76 V C -0.391 175.845 176.094 0.236 0.000 1.027 76 V CA -0.753 61.692 62.300 0.242 0.000 0.855 76 V CB 2.066 34.005 31.823 0.194 0.000 0.995 76 V HN 0.370 nan 8.190 nan 0.000 0.424 77 V N 5.524 125.529 119.914 0.152 0.000 2.555 77 V HA 0.700 4.829 4.120 0.015 0.000 0.302 77 V C -0.449 175.680 176.094 0.058 0.000 1.038 77 V CA -0.086 62.258 62.300 0.074 0.000 0.887 77 V CB 1.640 33.462 31.823 -0.001 0.000 0.991 77 V HN 1.060 nan 8.190 nan 0.000 0.434 78 C N 7.021 126.348 119.300 0.044 0.000 2.707 78 C HA 0.559 5.027 4.460 0.015 0.000 0.313 78 C C -1.492 173.474 174.990 -0.040 0.000 1.209 78 C CA -0.900 58.139 59.018 0.035 0.000 1.635 78 C CB 2.285 30.099 27.740 0.123 0.000 2.206 78 C HN 0.774 nan 8.230 nan 0.000 0.485 79 P HA 0.149 nan 4.420 nan 0.000 0.236 79 P C 0.678 178.091 177.300 0.187 0.000 1.177 79 P CA 1.522 64.563 63.100 -0.099 0.000 0.773 79 P CB 0.192 31.852 31.700 -0.066 0.000 0.878 80 G N 0.822 109.712 108.800 0.151 0.000 2.760 80 G HA2 -0.214 3.755 3.960 0.015 0.000 0.246 80 G HA3 -0.214 3.755 3.960 0.015 0.000 0.246 80 G C -0.961 174.023 174.900 0.140 0.000 1.359 80 G CA -0.869 44.332 45.100 0.168 0.000 0.861 80 G HN 0.289 nan 8.290 nan 0.000 0.541 81 R N 0.350 120.921 120.500 0.117 0.000 2.265 81 R HA 0.426 4.775 4.340 0.015 0.000 0.314 81 R C 0.139 176.491 176.300 0.087 0.000 1.053 81 R CA -0.265 55.891 56.100 0.092 0.000 0.931 81 R CB 0.851 31.197 30.300 0.076 0.000 1.024 81 R HN 0.685 nan 8.270 nan 0.000 0.457 82 D N 1.716 122.163 120.400 0.079 0.000 2.414 82 D HA 0.051 4.700 4.640 0.015 0.000 0.242 82 D C 0.953 177.285 176.300 0.053 0.000 1.129 82 D CA 0.297 54.339 54.000 0.071 0.000 0.885 82 D CB 1.148 41.986 40.800 0.065 0.000 1.198 82 D HN 0.552 nan 8.370 nan 0.000 0.437 83 A N 3.558 126.405 122.820 0.044 0.000 1.933 83 A HA -0.064 4.265 4.320 0.015 0.000 0.218 83 A C 2.092 179.693 177.584 0.028 0.000 1.175 83 A CA 1.967 54.022 52.037 0.031 0.000 0.628 83 A CB -0.956 18.057 19.000 0.021 0.000 0.814 83 A HN 0.666 nan 8.150 nan 0.000 0.444 84 A N -0.223 122.615 122.820 0.029 0.000 1.855 84 A HA 0.082 4.411 4.320 0.015 0.000 0.215 84 A C 1.758 179.358 177.584 0.027 0.000 1.191 84 A CA 1.918 53.970 52.037 0.026 0.000 0.613 84 A CB -0.307 18.709 19.000 0.026 0.000 0.829 84 A HN 1.068 nan 8.150 nan 0.000 0.442 85 L N -5.216 116.026 121.223 0.032 0.000 3.217 85 L HA 0.482 4.831 4.340 0.015 0.000 0.288 85 L C 1.010 177.902 176.870 0.037 0.000 1.202 85 L CA 1.322 56.181 54.840 0.032 0.000 1.027 85 L CB -1.077 41.000 42.059 0.030 0.000 1.427 85 L HN 1.051 nan 8.230 nan 0.000 0.600 86 G N 2.386 111.212 108.800 0.043 0.000 2.143 86 G HA2 -0.291 3.678 3.960 0.015 0.000 0.249 86 G HA3 -0.291 3.678 3.960 0.015 0.000 0.249 86 G C 0.267 175.201 174.900 0.056 0.000 0.981 86 G CA 0.411 45.540 45.100 0.049 0.000 0.665 86 G HN 0.739 nan 8.290 nan 0.000 0.528 87 I N -1.545 119.059 120.570 0.057 0.000 2.779 87 I HA 0.456 4.634 4.170 0.015 0.000 0.285 87 I C 0.185 176.347 176.117 0.075 0.000 1.134 87 I CA -0.941 60.397 61.300 0.065 0.000 1.398 87 I CB 0.498 38.536 38.000 0.064 0.000 1.404 87 I HN -0.062 nan 8.210 nan 0.000 0.587 88 D N 3.961 124.410 120.400 0.082 0.000 2.493 88 D HA -0.013 4.636 4.640 0.015 0.000 0.240 88 D C -0.049 176.301 176.300 0.083 0.000 1.142 88 D CA 0.423 54.475 54.000 0.088 0.000 0.872 88 D CB 0.670 41.526 40.800 0.093 0.000 1.173 88 D HN 0.607 nan 8.370 nan 0.000 0.467 89 S N 1.537 117.291 115.700 0.089 0.000 3.919 89 S HA 0.189 4.668 4.470 0.015 0.000 0.245 89 S C 0.805 175.444 174.600 0.066 0.000 1.344 89 S CA -0.804 57.449 58.200 0.088 0.000 0.896 89 S CB -0.298 62.977 63.200 0.124 0.000 1.557 89 S HN 0.336 nan 8.310 nan 0.000 0.468 90 V N 0.180 120.128 119.914 0.056 0.000 3.489 90 V HA 0.977 5.106 4.120 0.015 0.000 0.297 90 V C 0.794 176.907 176.094 0.033 0.000 1.071 90 V CA 0.091 62.416 62.300 0.041 0.000 1.074 90 V CB -0.228 31.616 31.823 0.035 0.000 1.188 90 V HN 0.921 nan 8.190 nan 0.000 0.458 91 G N 0.622 109.435 108.800 0.023 0.000 2.603 91 G HA2 -0.001 3.968 3.960 0.015 0.000 0.686 91 G HA3 -0.001 3.968 3.960 0.015 0.000 0.686 91 G C 0.353 175.275 174.900 0.035 0.000 1.286 91 G CA 0.447 45.562 45.100 0.024 0.000 0.871 91 G HN 2.094 nan 8.290 nan 0.000 0.568 92 T N -2.457 112.127 114.554 0.049 0.000 2.777 92 T HA -0.038 4.321 4.350 0.015 0.000 0.266 92 T C 2.392 177.133 174.700 0.068 0.000 1.040 92 T CA 2.614 64.761 62.100 0.079 0.000 1.141 92 T CB -0.332 68.619 68.868 0.138 0.000 0.868 92 T HN 1.118 nan 8.240 nan 0.000 0.444 93 V N 3.171 123.118 119.914 0.054 0.000 2.237 93 V HA -0.067 4.062 4.120 0.015 0.000 0.245 93 V C -0.098 176.031 176.094 0.057 0.000 1.046 93 V CA 2.011 64.345 62.300 0.057 0.000 1.007 93 V CB -1.402 30.453 31.823 0.053 0.000 0.638 93 V HN 0.407 nan 8.190 nan 0.000 0.445 94 P HA -0.111 nan 4.420 nan 0.000 0.216 94 P C 1.633 178.878 177.300 -0.091 0.000 1.153 94 P CA 1.918 65.025 63.100 0.012 0.000 0.848 94 P CB -0.175 31.549 31.700 0.038 0.000 0.787 95 A N 0.232 123.029 122.820 -0.038 0.000 1.933 95 A HA -0.199 4.130 4.320 0.015 0.000 0.218 95 A C 2.416 179.983 177.584 -0.028 0.000 1.175 95 A CA 2.360 54.370 52.037 -0.045 0.000 0.628 95 A CB -1.632 17.373 19.000 0.009 0.000 0.814 95 A HN 0.351 nan 8.150 nan 0.000 0.444 96 S N -0.115 115.600 115.700 0.026 0.000 2.387 96 S HA -0.054 4.425 4.470 0.015 0.000 0.226 96 S C 1.933 176.571 174.600 0.064 0.000 1.026 96 S CA 1.229 59.475 58.200 0.077 0.000 0.972 96 S CB -0.706 62.567 63.200 0.122 0.000 0.814 96 S HN 0.449 nan 8.310 nan 0.000 0.477 97 L N 1.711 122.944 121.223 0.017 0.000 2.017 97 L HA -0.058 4.291 4.340 0.015 0.000 0.208 97 L C 2.783 179.558 176.870 -0.158 0.000 1.073 97 L CA 1.941 56.806 54.840 0.041 0.000 0.745 97 L CB -0.832 41.321 42.059 0.156 0.000 0.894 97 L HN 0.488 nan 8.230 nan 0.000 0.432 98 I N -3.605 116.664 120.570 -0.503 0.000 2.439 98 I HA -0.152 4.027 4.170 0.015 0.000 0.251 98 I C 2.332 178.326 176.117 -0.205 0.000 1.139 98 I CA 1.233 62.180 61.300 -0.589 0.000 1.438 98 I CB -0.871 36.713 38.000 -0.693 0.000 1.085 98 I HN 0.077 nan 8.210 nan 0.000 0.427 99 T N 1.649 116.146 114.554 -0.095 0.000 2.674 99 T HA -0.178 4.181 4.350 0.015 0.000 0.265 99 T C 1.576 176.295 174.700 0.032 0.000 1.039 99 T CA 2.094 64.180 62.100 -0.024 0.000 1.150 99 T CB -0.576 68.300 68.868 0.013 0.000 0.864 99 T HN 0.475 nan 8.240 nan 0.000 0.427 100 F N 2.345 122.273 119.950 -0.036 0.000 2.069 100 F HA -0.092 4.436 4.527 0.001 0.000 0.298 100 F C 2.479 178.289 175.800 0.017 0.000 1.113 100 F CA 1.330 59.331 58.000 0.002 0.000 1.214 100 F CB -0.782 38.241 39.000 0.039 0.000 0.978 100 F HN 0.141 nan 8.300 nan 0.000 0.474 101 A N -0.091 122.736 122.820 0.011 0.000 1.898 101 A HA -0.172 4.157 4.320 0.015 0.000 0.216 101 A C 2.357 179.884 177.584 -0.094 0.000 1.181 101 A CA 2.223 54.238 52.037 -0.037 0.000 0.620 101 A CB -1.456 17.726 19.000 0.304 0.000 0.819 101 A HN 0.557 nan 8.150 nan 0.000 0.442 102 S N -0.021 115.640 115.700 -0.065 0.000 2.402 102 S HA -0.081 4.398 4.470 0.015 0.000 0.229 102 S C 1.868 176.411 174.600 -0.096 0.000 1.021 102 S CA 1.278 59.444 58.200 -0.057 0.000 0.974 102 S CB -0.725 62.449 63.200 -0.043 0.000 0.800 102 S HN 0.464 nan 8.310 nan 0.000 0.484 103 I N 1.671 122.161 120.570 -0.133 0.000 2.179 103 I HA -0.215 3.964 4.170 0.015 0.000 0.242 103 I C 3.104 179.114 176.117 -0.178 0.000 1.088 103 I CA 1.793 63.006 61.300 -0.144 0.000 1.357 103 I CB -0.443 37.476 38.000 -0.135 0.000 1.051 103 I HN 0.407 nan 8.210 nan 0.000 0.409 104 Q N 0.727 120.355 119.800 -0.286 0.000 2.084 104 Q HA -0.220 4.129 4.340 0.015 0.000 0.202 104 Q C 2.276 178.179 176.000 -0.162 0.000 0.978 104 Q CA 1.969 57.601 55.803 -0.284 0.000 0.844 104 Q CB -0.078 28.369 28.738 -0.484 0.000 0.898 104 Q HN 0.565 nan 8.270 nan 0.000 0.426 105 A N -0.200 122.542 122.820 -0.131 0.000 1.929 105 A HA -0.031 4.298 4.320 0.015 0.000 0.216 105 A C 1.701 179.248 177.584 -0.061 0.000 1.176 105 A CA 0.970 52.963 52.037 -0.074 0.000 0.628 105 A CB -0.073 18.902 19.000 -0.041 0.000 0.816 105 A HN 0.414 nan 8.150 nan 0.000 0.444 106 L N -2.497 118.687 121.223 -0.065 0.000 2.749 106 L HA 0.200 4.549 4.340 0.015 0.000 0.242 106 L C -0.006 176.831 176.870 -0.055 0.000 1.103 106 L CA -0.106 54.704 54.840 -0.049 0.000 0.906 106 L CB 0.085 42.124 42.059 -0.034 0.000 1.228 106 L HN 0.176 nan 8.230 nan 0.000 0.517 107 K N 0.644 121.001 120.400 -0.072 0.000 3.278 107 K HA -0.151 4.178 4.320 0.015 0.000 0.270 107 K C -2.239 174.319 176.600 -0.071 0.000 0.955 107 K CA -0.144 56.099 56.287 -0.072 0.000 0.723 107 K CB -1.570 30.894 32.500 -0.061 0.000 1.382 107 K HN 0.272 nan 8.250 nan 0.000 0.461 108 P HA 0.017 nan 4.420 nan 0.000 0.272 108 P C 0.080 177.317 177.300 -0.106 0.000 1.240 108 P CA -0.108 62.940 63.100 -0.087 0.000 0.791 108 P CB 0.644 32.284 31.700 -0.099 0.000 0.978 109 D N -0.072 120.261 120.400 -0.113 0.000 2.234 109 D HA 0.091 4.740 4.640 0.015 0.000 0.205 109 D C 0.778 176.959 176.300 -0.199 0.000 0.962 109 D CA 1.193 55.110 54.000 -0.139 0.000 0.855 109 D CB 0.426 41.154 40.800 -0.120 0.000 0.951 109 D HN 0.328 nan 8.370 nan 0.000 0.500 110 I N 0.149 120.596 120.570 -0.204 0.000 2.842 110 I HA 0.146 4.324 4.170 0.015 0.000 0.297 110 I C -1.861 174.100 176.117 -0.261 0.000 1.380 110 I CA -0.731 60.414 61.300 -0.259 0.000 1.018 110 I CB 2.233 40.064 38.000 -0.281 0.000 1.311 110 I HN -0.375 nan 8.210 nan 0.000 0.439 111 I N 7.142 127.541 120.570 -0.284 0.000 2.460 111 I HA 0.478 4.657 4.170 0.015 0.000 0.298 111 I C -0.305 175.562 176.117 -0.416 0.000 0.989 111 I CA -0.616 60.495 61.300 -0.315 0.000 1.173 111 I CB 1.559 39.406 38.000 -0.255 0.000 1.338 111 I HN 0.380 nan 8.210 nan 0.000 0.456 112 I N 5.117 125.368 120.570 -0.532 0.000 2.410 112 I HA 0.274 4.453 4.170 0.015 0.000 0.286 112 I C 0.240 176.149 176.117 -0.346 0.000 1.009 112 I CA -0.429 60.539 61.300 -0.553 0.000 1.111 112 I CB 1.509 38.985 38.000 -0.873 0.000 1.262 112 I HN 0.538 nan 8.210 nan 0.000 0.443 113 N N 6.134 124.652 118.700 -0.303 0.000 2.469 113 N HA 0.493 5.242 4.740 0.015 0.000 0.239 113 N C -0.760 174.811 175.510 0.103 0.000 1.053 113 N CA -0.201 52.802 53.050 -0.079 0.000 0.937 113 N CB 0.924 39.366 38.487 -0.074 0.000 1.163 113 N HN 0.730 nan 8.380 nan 0.000 0.509 114 A N 2.742 125.668 122.820 0.176 0.000 2.317 114 A HA 0.827 5.156 4.320 0.015 0.000 0.327 114 A C 0.264 177.946 177.584 0.163 0.000 1.178 114 A CA -0.333 51.830 52.037 0.211 0.000 0.817 114 A CB 1.405 20.583 19.000 0.297 0.000 1.189 114 A HN 0.770 nan 8.150 nan 0.000 0.489 115 G N 0.048 108.938 108.800 0.150 0.000 2.342 115 G HA2 0.583 4.552 3.960 0.015 0.000 0.297 115 G HA3 0.583 4.552 3.960 0.015 0.000 0.297 115 G C -0.519 174.456 174.900 0.126 0.000 1.313 115 G CA 0.153 45.330 45.100 0.128 0.000 0.830 115 G HN 1.252 nan 8.290 nan 0.000 0.506 116 T N -2.401 112.232 114.554 0.133 0.000 2.927 116 T HA 0.738 5.097 4.350 0.015 0.000 0.281 116 T C 0.368 175.127 174.700 0.097 0.000 0.998 116 T CA 0.023 62.211 62.100 0.146 0.000 1.019 116 T CB 1.057 70.070 68.868 0.242 0.000 1.061 116 T HN 2.137 nan 8.240 nan 0.000 0.518 117 C N -1.025 118.319 119.300 0.072 0.000 3.306 117 C HA 0.919 5.388 4.460 0.015 0.000 0.335 117 C C 0.463 175.434 174.990 -0.032 0.000 1.382 117 C CA -0.772 58.242 59.018 -0.007 0.000 1.254 117 C CB 0.847 28.568 27.740 -0.032 0.000 1.555 117 C HN 1.293 nan 8.230 nan 0.000 0.463 118 G N -0.180 108.559 108.800 -0.101 0.000 2.448 118 G HA2 0.685 4.654 3.960 0.015 0.000 0.285 118 G HA3 0.685 4.654 3.960 0.015 0.000 0.285 118 G C -0.021 174.750 174.900 -0.215 0.000 1.176 118 G CA 0.111 45.117 45.100 -0.157 0.000 0.852 118 G HN 1.720 nan 8.290 nan 0.000 0.530 119 G N -1.007 107.642 108.800 -0.251 0.000 2.574 119 G HA2 0.589 4.558 3.960 0.015 0.000 0.299 119 G HA3 0.589 4.558 3.960 0.015 0.000 0.299 119 G C -1.441 173.248 174.900 -0.351 0.000 1.298 119 G CA -0.801 44.146 45.100 -0.254 0.000 0.952 119 G HN 0.394 nan 8.290 nan 0.000 0.477 120 F N 0.782 120.666 119.950 -0.110 0.000 2.404 120 F HA 0.400 4.936 4.527 0.014 0.000 0.354 120 F C 1.604 177.388 175.800 -0.026 0.000 1.122 120 F CA -0.642 57.319 58.000 -0.065 0.000 1.080 120 F CB 2.454 41.411 39.000 -0.072 0.000 1.131 120 F HN 0.573 nan 8.300 nan 0.000 0.471 121 K N 2.035 122.513 120.400 0.130 0.000 2.063 121 K HA -0.157 4.172 4.320 0.015 0.000 0.208 121 K C 1.871 178.540 176.600 0.114 0.000 1.048 121 K CA 1.888 58.236 56.287 0.101 0.000 0.928 121 K CB -0.097 32.441 32.500 0.063 0.000 0.713 121 K HN 0.621 nan 8.250 nan 0.000 0.442 122 V N -0.957 119.036 119.914 0.132 0.000 2.867 122 V HA -0.086 4.043 4.120 0.015 0.000 0.260 122 V C 1.180 177.315 176.094 0.068 0.000 1.099 122 V CA 1.361 63.711 62.300 0.083 0.000 1.122 122 V CB -0.352 31.506 31.823 0.058 0.000 0.708 122 V HN 0.153 nan 8.190 nan 0.000 0.490 123 K N 0.807 121.269 120.400 0.103 0.000 2.387 123 K HA 0.372 4.701 4.320 0.015 0.000 0.198 123 K C 1.503 178.182 176.600 0.132 0.000 1.022 123 K CA 0.628 56.964 56.287 0.082 0.000 1.128 123 K CB 0.314 32.847 32.500 0.055 0.000 0.853 123 K HN 0.835 nan 8.250 nan 0.000 0.523 124 G N 0.985 109.867 108.800 0.137 0.000 2.175 124 G HA2 -0.289 3.680 3.960 0.015 0.000 0.244 124 G HA3 -0.289 3.680 3.960 0.015 0.000 0.244 124 G C 0.326 175.370 174.900 0.239 0.000 0.982 124 G CA 0.099 45.294 45.100 0.160 0.000 0.641 124 G HN 0.486 nan 8.290 nan 0.000 0.527 125 A N 0.191 123.167 122.820 0.260 0.000 2.488 125 A HA 0.595 4.924 4.320 0.015 0.000 0.249 125 A C 0.323 178.017 177.584 0.184 0.000 1.083 125 A CA 0.297 52.512 52.037 0.296 0.000 0.768 125 A CB 0.224 19.271 19.000 0.079 0.000 1.017 125 A HN 0.403 nan 8.150 nan 0.000 0.496 126 N N 1.264 120.082 118.700 0.196 0.000 2.265 126 N HA 0.340 5.089 4.740 0.015 0.000 0.300 126 N C -0.488 175.084 175.510 0.104 0.000 1.148 126 N CA -0.701 52.415 53.050 0.110 0.000 0.772 126 N CB 1.211 39.745 38.487 0.078 0.000 1.434 126 N HN 0.466 nan 8.380 nan 0.000 0.481 127 I N 1.309 121.917 120.570 0.063 0.000 2.821 127 I HA -0.050 4.129 4.170 0.015 0.000 0.294 127 I C 1.652 177.804 176.117 0.057 0.000 1.210 127 I CA 1.248 62.580 61.300 0.053 0.000 1.430 127 I CB -0.948 37.071 38.000 0.030 0.000 1.356 127 I HN 0.922 nan 8.210 nan 0.000 0.563 128 G N 5.046 113.886 108.800 0.067 0.000 2.195 128 G HA2 -0.204 3.765 3.960 0.015 0.000 0.246 128 G HA3 -0.204 3.765 3.960 0.015 0.000 0.246 128 G C 0.133 175.074 174.900 0.069 0.000 0.984 128 G CA -0.271 44.863 45.100 0.057 0.000 0.633 128 G HN 0.563 nan 8.290 nan 0.000 0.525 129 D N 0.493 120.956 120.400 0.105 0.000 2.455 129 D HA 0.399 5.048 4.640 0.015 0.000 0.241 129 D C 0.558 176.956 176.300 0.163 0.000 1.138 129 D CA 0.379 54.440 54.000 0.101 0.000 0.877 129 D CB 1.607 42.521 40.800 0.190 0.000 1.187 129 D HN 0.215 nan 8.370 nan 0.000 0.451 130 V N 4.043 124.002 119.914 0.075 0.000 2.328 130 V HA 0.278 4.407 4.120 0.015 0.000 0.278 130 V C -0.030 176.116 176.094 0.087 0.000 1.021 130 V CA -0.741 61.635 62.300 0.126 0.000 0.838 130 V CB 0.244 32.114 31.823 0.078 0.000 0.999 130 V HN 0.281 nan 8.190 nan 0.000 0.447 131 F N 3.992 123.966 119.950 0.041 0.000 2.377 131 F HA 0.571 5.107 4.527 0.015 0.000 0.328 131 F C 0.183 176.014 175.800 0.052 0.000 1.094 131 F CA -0.568 57.454 58.000 0.037 0.000 1.093 131 F CB 1.393 40.411 39.000 0.032 0.000 1.214 131 F HN 0.253 nan 8.300 nan 0.000 0.518 132 L N 1.864 123.213 121.223 0.210 0.000 2.416 132 L HA 0.605 4.954 4.340 0.015 0.000 0.262 132 L C -0.688 176.311 176.870 0.214 0.000 1.093 132 L CA -0.613 54.333 54.840 0.177 0.000 0.801 132 L CB 1.546 43.657 42.059 0.086 0.000 1.191 132 L HN 0.274 nan 8.230 nan 0.000 0.459 133 V N 1.726 121.756 119.914 0.194 0.000 2.555 133 V HA 0.374 4.503 4.120 0.015 0.000 0.302 133 V C 0.627 176.780 176.094 0.099 0.000 1.038 133 V CA 0.131 62.495 62.300 0.108 0.000 0.887 133 V CB 1.540 33.339 31.823 -0.040 0.000 0.991 133 V HN 0.984 nan 8.190 nan 0.000 0.434 134 S N 2.836 118.562 115.700 0.044 0.000 2.355 134 S HA 0.093 4.571 4.470 0.015 0.000 0.216 134 S C 0.331 174.943 174.600 0.019 0.000 1.037 134 S CA 0.651 58.871 58.200 0.033 0.000 0.955 134 S CB -0.019 63.191 63.200 0.018 0.000 0.877 134 S HN 0.886 nan 8.310 nan 0.000 0.488 135 D N -0.681 119.704 120.400 -0.025 0.000 2.610 135 D HA 0.690 5.339 4.640 0.015 0.000 0.271 135 D C -1.424 174.796 176.300 -0.133 0.000 1.174 135 D CA -0.932 53.041 54.000 -0.044 0.000 0.949 135 D CB 1.639 42.428 40.800 -0.019 0.000 1.430 135 D HN 0.198 nan 8.370 nan 0.000 0.467 136 V N -0.267 119.561 119.914 -0.144 0.000 2.841 136 V HA 0.769 4.898 4.120 0.015 0.000 0.310 136 V C -1.028 174.958 176.094 -0.181 0.000 1.090 136 V CA -0.488 61.665 62.300 -0.246 0.000 0.930 136 V CB 1.646 33.217 31.823 -0.420 0.000 1.014 136 V HN 0.927 nan 8.190 nan 0.000 0.425 137 V N 2.773 122.564 119.914 -0.205 0.000 3.160 137 V HA 0.721 4.850 4.120 0.015 0.000 0.310 137 V C -1.147 174.798 176.094 -0.249 0.000 1.181 137 V CA -1.018 61.197 62.300 -0.140 0.000 1.047 137 V CB 2.054 33.862 31.823 -0.026 0.000 1.068 137 V HN 0.664 nan 8.190 nan 0.000 0.441 138 F N 1.452 121.339 119.950 -0.105 0.000 2.421 138 F HA 0.596 5.131 4.527 0.013 0.000 0.337 138 F C 1.183 176.911 175.800 -0.120 0.000 1.105 138 F CA -0.089 57.803 58.000 -0.180 0.000 1.049 138 F CB 1.438 40.319 39.000 -0.198 0.000 1.139 138 F HN 0.899 nan 8.300 nan 0.000 0.479 139 H N -1.686 117.459 119.070 0.126 0.000 2.551 139 H HA 0.159 4.725 4.556 0.016 0.000 0.271 139 H C 0.206 175.572 175.328 0.064 0.000 0.984 139 H CA 0.226 56.316 56.048 0.070 0.000 1.164 139 H CB -0.018 29.765 29.762 0.035 0.000 1.437 139 H HN 0.474 nan 8.280 nan 0.000 0.550 140 D N 0.678 121.047 120.400 -0.051 0.000 2.599 140 D HA 0.055 4.704 4.640 0.015 0.000 0.249 140 D C -0.035 176.226 176.300 -0.065 0.000 1.313 140 D CA -0.533 53.455 54.000 -0.020 0.000 0.815 140 D CB 0.006 40.783 40.800 -0.039 0.000 1.077 140 D HN 0.288 nan 8.370 nan 0.000 0.492 141 R N 1.073 121.518 120.500 -0.091 0.000 2.664 141 R HA 0.391 4.740 4.340 0.015 0.000 0.281 141 R C -0.400 175.857 176.300 -0.073 0.000 1.383 141 R CA -0.529 55.475 56.100 -0.160 0.000 1.563 141 R CB 0.907 30.972 30.300 -0.392 0.000 1.131 141 R HN -0.122 nan 8.270 nan 0.000 0.599 142 R N 2.275 122.755 120.500 -0.033 0.000 2.205 142 R HA 0.369 4.718 4.340 0.015 0.000 0.342 142 R C -0.196 176.103 176.300 -0.002 0.000 1.058 142 R CA -0.084 56.015 56.100 -0.002 0.000 0.904 142 R CB 0.781 31.084 30.300 0.006 0.000 1.089 142 R HN 0.352 nan 8.270 nan 0.000 0.471 143 I N 5.140 125.725 120.570 0.025 0.000 2.495 143 I HA 0.237 4.416 4.170 0.015 0.000 0.277 143 I C -1.934 174.210 176.117 0.045 0.000 1.045 143 I CA -2.095 59.221 61.300 0.026 0.000 1.135 143 I CB 1.949 39.998 38.000 0.082 0.000 1.241 143 I HN 0.317 nan 8.210 nan 0.000 0.469 144 P HA 0.312 nan 4.420 nan 0.000 0.218 144 P C -0.427 176.889 177.300 0.027 0.000 1.793 144 P CA 0.284 63.398 63.100 0.023 0.000 0.941 144 P CB -0.253 31.451 31.700 0.006 0.000 1.919 145 I N 1.093 121.703 120.570 0.068 0.000 2.533 145 I HA 0.355 4.534 4.170 0.015 0.000 0.290 145 I C -2.480 173.746 176.117 0.181 0.000 1.056 145 I CA -3.306 58.057 61.300 0.105 0.000 1.057 145 I CB 2.675 40.725 38.000 0.084 0.000 1.240 145 I HN -0.231 nan 8.210 nan 0.000 0.423 146 P HA 0.100 nan 4.420 nan 0.000 0.264 146 P C 0.404 177.779 177.300 0.125 0.000 1.179 146 P CA 0.468 63.633 63.100 0.110 0.000 0.763 146 P CB 0.376 32.119 31.700 0.072 0.000 0.806 147 M N -0.891 118.746 119.600 0.061 0.000 2.854 147 M HA -0.329 4.160 4.480 0.015 0.000 0.164 147 M C 1.297 177.581 176.300 -0.027 0.000 0.673 147 M CA 1.680 56.961 55.300 -0.032 0.000 0.627 147 M CB -1.968 30.542 32.600 -0.150 0.000 2.282 147 M HN 0.199 nan 8.290 nan 0.000 0.267 148 F N 1.990 121.966 119.950 0.044 0.000 2.161 148 F HA -0.219 4.317 4.527 0.016 0.000 0.300 148 F C 2.374 178.246 175.800 0.121 0.000 1.089 148 F CA 2.286 60.334 58.000 0.081 0.000 1.282 148 F CB -0.681 38.336 39.000 0.028 0.000 1.010 148 F HN 0.528 nan 8.300 nan 0.000 0.485 149 D N 0.605 121.155 120.400 0.250 0.000 2.104 149 D HA -0.224 4.425 4.640 0.015 0.000 0.194 149 D C 1.988 178.359 176.300 0.119 0.000 0.994 149 D CA 1.648 55.738 54.000 0.150 0.000 0.830 149 D CB -1.084 39.777 40.800 0.101 0.000 0.959 149 D HN 0.314 nan 8.370 nan 0.000 0.452 150 L N -1.147 120.144 121.223 0.113 0.000 2.109 150 L HA -0.101 4.248 4.340 0.015 0.000 0.207 150 L C 2.655 179.586 176.870 0.101 0.000 1.086 150 L CA 0.973 55.866 54.840 0.089 0.000 0.760 150 L CB -0.668 41.434 42.059 0.072 0.000 0.910 150 L HN 0.015 nan 8.230 nan 0.000 0.437 151 Y N 1.303 121.610 120.300 0.012 0.000 2.128 151 Y HA -0.231 4.327 4.550 0.014 0.000 0.284 151 Y C 2.328 178.221 175.900 -0.013 0.000 1.154 151 Y CA 1.630 59.730 58.100 -0.000 0.000 1.149 151 Y CB -0.760 37.672 38.460 -0.046 0.000 0.976 151 Y HN 0.060 nan 8.280 nan 0.000 0.505 152 G N -0.163 108.577 108.800 -0.101 0.000 2.459 152 G HA2 -0.276 3.693 3.960 0.015 0.000 0.217 152 G HA3 -0.276 3.693 3.960 0.015 0.000 0.217 152 G C 1.726 176.508 174.900 -0.196 0.000 1.183 152 G CA 1.759 46.715 45.100 -0.241 0.000 0.776 152 G HN 0.392 nan 8.290 nan 0.000 0.552 153 V N 1.452 121.352 119.914 -0.023 0.000 2.392 153 V HA 0.079 4.208 4.120 0.015 0.000 0.249 153 V C 2.244 178.429 176.094 0.151 0.000 1.059 153 V CA 1.450 63.795 62.300 0.074 0.000 1.051 153 V CB -1.329 30.529 31.823 0.059 0.000 0.658 153 V HN 0.973 nan 8.190 nan 0.000 0.455 154 G N 0.936 109.776 108.800 0.067 0.000 2.371 154 G HA2 -0.268 3.701 3.960 0.015 0.000 0.299 154 G HA3 -0.268 3.701 3.960 0.015 0.000 0.299 154 G C -0.191 174.777 174.900 0.113 0.000 1.014 154 G CA 0.505 45.669 45.100 0.106 0.000 1.097 154 G HN 0.547 nan 8.290 nan 0.000 0.512 155 L N 0.395 121.661 121.223 0.072 0.000 2.534 155 L HA 0.593 4.942 4.340 0.015 0.000 0.271 155 L C 0.682 177.583 176.870 0.052 0.000 1.178 155 L CA 0.357 55.222 54.840 0.042 0.000 0.907 155 L CB 0.239 42.317 42.059 0.031 0.000 1.164 155 L HN 0.413 nan 8.230 nan 0.000 0.482 156 R N 4.089 124.611 120.500 0.037 0.000 2.651 156 R HA 0.414 4.763 4.340 0.015 0.000 0.278 156 R C -1.221 175.111 176.300 0.054 0.000 1.010 156 R CA -0.954 55.183 56.100 0.062 0.000 0.896 156 R CB 1.880 32.238 30.300 0.097 0.000 1.211 156 R HN 0.559 nan 8.270 nan 0.000 0.456 157 Q N 1.171 121.014 119.800 0.071 0.000 2.243 157 Q HA 0.393 4.742 4.340 0.015 0.000 0.252 157 Q C -0.181 175.900 176.000 0.136 0.000 0.909 157 Q CA -0.360 55.487 55.803 0.072 0.000 0.922 157 Q CB 1.902 30.669 28.738 0.048 0.000 1.215 157 Q HN 0.677 nan 8.270 nan 0.000 0.427 158 A N 2.292 125.211 122.820 0.166 0.000 2.366 158 A HA 0.239 4.568 4.320 0.015 0.000 0.249 158 A C -0.336 177.359 177.584 0.185 0.000 1.084 158 A CA -0.385 51.810 52.037 0.264 0.000 0.794 158 A CB 0.086 19.287 19.000 0.334 0.000 1.034 158 A HN 0.661 nan 8.150 nan 0.000 0.491 159 F N 1.924 121.908 119.950 0.057 0.000 2.578 159 F HA 0.219 4.755 4.527 0.015 0.000 0.376 159 F C 1.138 176.956 175.800 0.030 0.000 1.085 159 F CA 0.648 58.661 58.000 0.022 0.000 1.260 159 F CB 0.587 39.579 39.000 -0.013 0.000 1.095 159 F HN 0.432 nan 8.300 nan 0.000 0.573 160 S N 3.843 119.075 115.700 -0.780 0.000 2.466 160 S HA 0.138 4.617 4.470 0.015 0.000 0.286 160 S C 0.284 174.647 174.600 -0.394 0.000 1.221 160 S CA 0.083 57.983 58.200 -0.498 0.000 1.091 160 S CB -0.574 62.336 63.200 -0.484 0.000 0.956 160 S HN 0.786 nan 8.310 nan 0.000 0.501 161 T N 3.962 118.443 114.554 -0.122 0.000 3.427 161 T HA 0.396 4.755 4.350 0.015 0.000 0.306 161 T C -1.802 172.877 174.700 -0.036 0.000 1.733 161 T CA -1.367 60.721 62.100 -0.019 0.000 1.599 161 T CB 1.068 69.971 68.868 0.058 0.000 0.964 161 T HN 0.365 nan 8.240 nan 0.000 0.701 162 P HA -0.066 nan 4.420 nan 0.000 0.217 162 P C 1.179 178.468 177.300 -0.019 0.000 1.150 162 P CA 0.949 64.030 63.100 -0.032 0.000 0.832 162 P CB 0.252 31.936 31.700 -0.026 0.000 0.787 163 N N -0.013 118.708 118.700 0.035 0.000 2.142 163 N HA -0.108 4.641 4.740 0.015 0.000 0.186 163 N C 1.872 177.302 175.510 -0.134 0.000 1.023 163 N CA 0.638 53.745 53.050 0.095 0.000 0.852 163 N CB -1.195 37.476 38.487 0.307 0.000 0.998 163 N HN 0.076 nan 8.380 nan 0.000 0.424 164 L N 1.388 122.371 121.223 -0.399 0.000 2.012 164 L HA -0.080 4.269 4.340 0.015 0.000 0.210 164 L C 2.171 178.774 176.870 -0.445 0.000 1.073 164 L CA 1.287 55.596 54.840 -0.886 0.000 0.748 164 L CB -0.850 40.894 42.059 -0.526 0.000 0.891 164 L HN 0.167 nan 8.230 nan 0.000 0.431 165 L N -0.758 120.331 121.223 -0.225 0.000 2.017 165 L HA -0.260 4.089 4.340 0.015 0.000 0.208 165 L C 2.633 179.428 176.870 -0.125 0.000 1.073 165 L CA 1.989 56.744 54.840 -0.141 0.000 0.745 165 L CB -0.432 41.578 42.059 -0.082 0.000 0.894 165 L HN 0.307 nan 8.230 nan 0.000 0.432 166 K N 0.308 120.648 120.400 -0.101 0.000 1.991 166 K HA -0.282 4.047 4.320 0.015 0.000 0.212 166 K C 2.051 178.614 176.600 -0.061 0.000 1.049 166 K CA 2.106 58.358 56.287 -0.059 0.000 0.932 166 K CB -0.444 32.044 32.500 -0.021 0.000 0.717 166 K HN 0.295 nan 8.250 nan 0.000 0.441 167 E N -0.154 119.998 120.200 -0.079 0.000 2.058 167 E HA -0.136 4.223 4.350 0.015 0.000 0.194 167 E C 1.612 178.177 176.600 -0.059 0.000 0.997 167 E CA 1.462 57.844 56.400 -0.031 0.000 0.801 167 E CB -0.265 29.466 29.700 0.050 0.000 0.746 167 E HN 0.284 nan 8.360 nan 0.000 0.450 168 L N 0.692 121.831 121.223 -0.140 0.000 2.554 168 L HA 0.117 4.465 4.340 0.015 0.000 0.226 168 L C 0.366 177.189 176.870 -0.078 0.000 1.137 168 L CA 0.659 55.440 54.840 -0.098 0.000 0.863 168 L CB -1.032 40.947 42.059 -0.133 0.000 0.985 168 L HN 0.251 nan 8.230 nan 0.000 0.451 169 N N 0.172 118.823 118.700 -0.083 0.000 2.696 169 N HA -0.235 4.514 4.740 0.015 0.000 0.256 169 N C -0.931 174.519 175.510 -0.099 0.000 1.031 169 N CA 0.361 53.366 53.050 -0.076 0.000 0.730 169 N CB -1.050 37.404 38.487 -0.055 0.000 0.894 169 N HN 0.269 nan 8.380 nan 0.000 0.544 170 L N 0.534 121.688 121.223 -0.115 0.000 2.322 170 L HA 0.418 4.767 4.340 0.015 0.000 0.279 170 L C 1.156 177.909 176.870 -0.194 0.000 1.036 170 L CA -1.007 53.743 54.840 -0.150 0.000 0.807 170 L CB 1.282 43.273 42.059 -0.113 0.000 1.226 170 L HN 0.137 nan 8.230 nan 0.000 0.433 171 K N 2.182 122.366 120.400 -0.359 0.000 2.230 171 K HA 0.472 4.801 4.320 0.015 0.000 0.253 171 K C -0.682 175.763 176.600 -0.259 0.000 1.008 171 K CA -0.061 55.933 56.287 -0.488 0.000 0.910 171 K CB 1.144 32.932 32.500 -1.186 0.000 0.994 171 K HN 0.440 nan 8.250 nan 0.000 0.495 172 I N -0.767 119.824 120.570 0.034 0.000 2.841 172 I HA 0.529 4.708 4.170 0.015 0.000 0.298 172 I C -1.100 175.222 176.117 0.342 0.000 1.304 172 I CA -0.250 61.199 61.300 0.249 0.000 1.019 172 I CB 2.174 40.231 38.000 0.095 0.000 1.282 172 I HN 0.756 nan 8.210 nan 0.000 0.432 173 G N 4.885 113.840 108.800 0.258 0.000 2.559 173 G HA2 0.347 4.316 3.960 0.015 0.000 0.291 173 G HA3 0.347 4.316 3.960 0.015 0.000 0.291 173 G C -1.873 173.027 174.900 0.000 0.000 1.424 173 G CA -1.018 44.143 45.100 0.101 0.000 0.786 173 G HN 0.780 nan 8.290 nan 0.000 0.485 174 R N -0.500 119.975 120.500 -0.041 0.000 2.543 174 R HA 0.479 4.828 4.340 0.015 0.000 0.277 174 R C -0.750 175.478 176.300 -0.120 0.000 1.074 174 R CA -0.405 55.647 56.100 -0.080 0.000 1.076 174 R CB 0.649 30.907 30.300 -0.070 0.000 0.993 174 R HN 0.454 nan 8.270 nan 0.000 0.459 175 L N 2.699 123.820 121.223 -0.170 0.000 2.317 175 L HA 0.405 4.754 4.340 0.015 0.000 0.281 175 L C -0.976 175.798 176.870 -0.160 0.000 1.024 175 L CA 0.223 54.945 54.840 -0.196 0.000 0.810 175 L CB 2.053 43.918 42.059 -0.323 0.000 1.240 175 L HN 0.603 nan 8.230 nan 0.000 0.427 176 S N 2.578 118.238 115.700 -0.067 0.000 2.498 176 S HA 0.706 5.185 4.470 0.015 0.000 0.317 176 S C -0.572 174.103 174.600 0.126 0.000 1.090 176 S CA -0.383 57.851 58.200 0.056 0.000 1.089 176 S CB 0.801 64.104 63.200 0.171 0.000 0.997 176 S HN 0.795 nan 8.310 nan 0.000 0.470 177 T N 3.415 117.896 114.554 -0.121 0.000 2.859 177 T HA 0.824 5.183 4.350 0.015 0.000 0.281 177 T C 0.114 174.472 174.700 -0.569 0.000 1.005 177 T CA -0.495 61.440 62.100 -0.275 0.000 1.025 177 T CB 1.505 70.082 68.868 -0.485 0.000 0.977 177 T HN 0.864 nan 8.240 nan 0.000 0.458 178 G N 0.521 109.101 108.800 -0.365 0.000 2.632 178 G HA2 0.375 4.344 3.960 0.015 0.000 0.292 178 G HA3 0.375 4.344 3.960 0.015 0.000 0.292 178 G C -0.443 174.425 174.900 -0.053 0.000 1.465 178 G CA -0.627 44.277 45.100 -0.327 0.000 0.824 178 G HN 0.572 nan 8.290 nan 0.000 0.509 179 D N 0.027 120.418 120.400 -0.016 0.000 2.336 179 D HA 0.087 4.736 4.640 0.015 0.000 0.229 179 D C 0.572 176.875 176.300 0.006 0.000 1.061 179 D CA 0.717 54.719 54.000 0.003 0.000 0.875 179 D CB 0.453 41.257 40.800 0.006 0.000 0.904 179 D HN 0.157 nan 8.370 nan 0.000 0.525 180 S N 0.622 116.338 115.700 0.026 0.000 2.509 180 S HA 0.181 4.660 4.470 0.015 0.000 0.297 180 S C 0.781 175.375 174.600 -0.009 0.000 1.118 180 S CA -0.683 57.526 58.200 0.015 0.000 1.074 180 S CB 2.602 65.822 63.200 0.033 0.000 1.038 180 S HN 0.023 nan 8.310 nan 0.000 0.498 181 L N 2.561 123.750 121.223 -0.058 0.000 2.131 181 L HA 0.104 4.453 4.340 0.015 0.000 0.206 181 L C 0.869 177.680 176.870 -0.097 0.000 1.087 181 L CA 1.536 56.302 54.840 -0.124 0.000 0.767 181 L CB -0.520 41.429 42.059 -0.184 0.000 0.917 181 L HN 0.785 nan 8.230 nan 0.000 0.441 182 D N -0.428 119.937 120.400 -0.057 0.000 2.398 182 D HA 0.128 4.777 4.640 0.015 0.000 0.264 182 D C -0.118 176.160 176.300 -0.037 0.000 1.263 182 D CA -0.315 53.657 54.000 -0.047 0.000 1.037 182 D CB 0.487 41.270 40.800 -0.027 0.000 1.101 182 D HN 0.162 nan 8.370 nan 0.000 0.551 183 M N 0.639 120.218 119.600 -0.036 0.000 2.149 183 M HA 0.241 4.730 4.480 0.015 0.000 0.273 183 M C -0.859 175.432 176.300 -0.015 0.000 0.972 183 M CA -0.450 54.828 55.300 -0.036 0.000 0.984 183 M CB 1.490 34.050 32.600 -0.068 0.000 1.699 183 M HN 0.605 nan 8.290 nan 0.000 0.462 184 S N 2.623 118.324 115.700 0.002 0.000 2.624 184 S HA 0.317 4.796 4.470 0.015 0.000 0.263 184 S C 0.831 175.434 174.600 0.005 0.000 1.287 184 S CA 0.034 58.238 58.200 0.007 0.000 0.990 184 S CB 1.073 64.282 63.200 0.016 0.000 0.950 184 S HN 0.763 nan 8.310 nan 0.000 0.561 185 T N 1.250 115.808 114.554 0.006 0.000 2.635 185 T HA -0.209 4.150 4.350 0.015 0.000 0.267 185 T C 1.889 176.594 174.700 0.008 0.000 1.040 185 T CA 2.141 64.245 62.100 0.006 0.000 1.156 185 T CB -0.693 68.178 68.868 0.005 0.000 0.863 185 T HN 0.771 nan 8.240 nan 0.000 0.430 186 Q N 1.269 121.077 119.800 0.013 0.000 2.096 186 Q HA -0.167 4.182 4.340 0.015 0.000 0.204 186 Q C 1.824 177.841 176.000 0.029 0.000 0.982 186 Q CA 1.801 57.615 55.803 0.020 0.000 0.850 186 Q CB -0.520 28.232 28.738 0.023 0.000 0.901 186 Q HN 0.428 nan 8.270 nan 0.000 0.422 187 D N 0.029 120.449 120.400 0.034 0.000 2.104 187 D HA -0.200 4.449 4.640 0.015 0.000 0.194 187 D C 1.637 177.920 176.300 -0.028 0.000 0.994 187 D CA 1.541 55.562 54.000 0.036 0.000 0.830 187 D CB -0.260 40.551 40.800 0.018 0.000 0.959 187 D HN 0.590 nan 8.370 nan 0.000 0.452 188 E N 0.130 120.317 120.200 -0.020 0.000 2.072 188 E HA -0.140 4.219 4.350 0.015 0.000 0.191 188 E C 1.725 178.317 176.600 -0.015 0.000 0.985 188 E CA 1.300 57.695 56.400 -0.009 0.000 0.801 188 E CB 0.120 29.829 29.700 0.015 0.000 0.750 188 E HN 0.100 nan 8.360 nan 0.000 0.452 189 T N 1.701 116.250 114.554 -0.008 0.000 2.684 189 T HA -0.167 4.192 4.350 0.015 0.000 0.267 189 T C 1.910 176.601 174.700 -0.015 0.000 1.036 189 T CA 1.432 63.525 62.100 -0.012 0.000 1.148 189 T CB -0.230 68.636 68.868 -0.002 0.000 0.863 189 T HN 0.168 nan 8.240 nan 0.000 0.436 190 L N 0.020 121.245 121.223 0.004 0.000 2.093 190 L HA 0.009 4.358 4.340 0.015 0.000 0.208 190 L C 2.420 179.290 176.870 0.000 0.000 1.085 190 L CA 1.032 55.883 54.840 0.019 0.000 0.755 190 L CB -0.540 41.559 42.059 0.067 0.000 0.904 190 L HN 0.267 nan 8.230 nan 0.000 0.435 191 I N -0.338 120.213 120.570 -0.031 0.000 2.315 191 I HA -0.280 3.899 4.170 0.015 0.000 0.248 191 I C 2.351 178.379 176.117 -0.149 0.000 1.117 191 I CA 1.354 62.611 61.300 -0.073 0.000 1.404 191 I CB -0.117 37.829 38.000 -0.090 0.000 1.071 191 I HN 0.160 nan 8.210 nan 0.000 0.419 192 I N 0.669 121.148 120.570 -0.152 0.000 2.252 192 I HA -0.246 3.933 4.170 0.015 0.000 0.245 192 I C 2.784 178.817 176.117 -0.140 0.000 1.102 192 I CA 1.242 62.420 61.300 -0.203 0.000 1.385 192 I CB -0.417 37.493 38.000 -0.150 0.000 1.064 192 I HN 0.156 nan 8.210 nan 0.000 0.414 193 A N 1.822 124.592 122.820 -0.083 0.000 1.933 193 A HA -0.237 4.092 4.320 0.015 0.000 0.218 193 A C 1.822 179.373 177.584 -0.055 0.000 1.175 193 A CA 2.266 54.270 52.037 -0.056 0.000 0.628 193 A CB -0.921 18.062 19.000 -0.029 0.000 0.814 193 A HN 0.654 nan 8.150 nan 0.000 0.444 194 N N -1.342 117.324 118.700 -0.056 0.000 2.398 194 N HA 0.028 4.777 4.740 0.015 0.000 0.188 194 N C 0.090 175.553 175.510 -0.078 0.000 1.122 194 N CA 1.010 54.031 53.050 -0.048 0.000 0.866 194 N CB -0.253 38.224 38.487 -0.018 0.000 0.970 194 N HN 0.358 nan 8.380 nan 0.000 0.462 195 D N -1.641 118.686 120.400 -0.122 0.000 2.911 195 D HA -0.222 4.427 4.640 0.015 0.000 0.227 195 D C -0.412 175.792 176.300 -0.160 0.000 1.164 195 D CA 0.875 54.784 54.000 -0.152 0.000 0.782 195 D CB -1.381 39.359 40.800 -0.100 0.000 1.094 195 D HN 0.669 nan 8.370 nan 0.000 0.425 196 A N -0.911 121.808 122.820 -0.168 0.000 2.498 196 A HA 0.403 4.732 4.320 0.015 0.000 0.239 196 A C 1.608 179.108 177.584 -0.140 0.000 1.068 196 A CA 0.869 52.833 52.037 -0.123 0.000 0.766 196 A CB 0.504 19.472 19.000 -0.053 0.000 1.003 196 A HN 0.285 nan 8.150 nan 0.000 0.497 197 T N 1.632 116.143 114.554 -0.071 0.000 3.044 197 T HA 0.234 4.593 4.350 0.015 0.000 0.255 197 T C 0.320 175.015 174.700 -0.008 0.000 1.073 197 T CA 0.862 62.942 62.100 -0.033 0.000 1.125 197 T CB -0.330 68.457 68.868 -0.135 0.000 0.908 197 T HN 0.467 nan 8.240 nan 0.000 0.480 198 L N 0.677 121.849 121.223 -0.084 0.000 2.370 198 L HA 0.603 4.952 4.340 0.015 0.000 0.266 198 L C -0.575 176.262 176.870 -0.055 0.000 1.002 198 L CA -1.032 53.723 54.840 -0.141 0.000 0.818 198 L CB 2.386 44.283 42.059 -0.271 0.000 1.325 198 L HN -0.206 nan 8.230 nan 0.000 0.418 199 K N 2.051 122.407 120.400 -0.074 0.000 2.463 199 K HA 0.424 4.753 4.320 0.015 0.000 0.255 199 K C -1.620 174.953 176.600 -0.045 0.000 0.942 199 K CA -0.490 55.775 56.287 -0.036 0.000 0.814 199 K CB 1.457 33.903 32.500 -0.089 0.000 1.122 199 K HN 0.760 nan 8.250 nan 0.000 0.425 200 D N 3.294 123.687 120.400 -0.012 0.000 2.801 200 D HA 0.232 4.881 4.640 0.015 0.000 0.277 200 D C 0.188 176.478 176.300 -0.017 0.000 1.125 200 D CA -0.550 53.430 54.000 -0.033 0.000 1.102 200 D CB 0.919 41.693 40.800 -0.043 0.000 1.400 200 D HN 0.530 nan 8.370 nan 0.000 0.601 201 M N -0.605 118.974 119.600 -0.034 0.000 2.347 201 M HA 0.161 4.650 4.480 0.015 0.000 0.324 201 M C 0.676 176.966 176.300 -0.017 0.000 1.028 201 M CA -0.087 55.197 55.300 -0.028 0.000 0.988 201 M CB 1.036 33.616 32.600 -0.035 0.000 1.528 201 M HN 0.565 nan 8.290 nan 0.000 0.550 202 E N -1.323 118.863 120.200 -0.022 0.000 2.640 202 E HA 0.130 4.489 4.350 0.015 0.000 0.197 202 E C 1.445 178.039 176.600 -0.010 0.000 0.925 202 E CA 0.783 57.185 56.400 0.003 0.000 1.604 202 E CB -0.427 29.295 29.700 0.037 0.000 1.769 202 E HN 0.235 nan 8.360 nan 0.000 0.965 203 G N 2.332 111.114 108.800 -0.029 0.000 2.574 203 G HA2 -0.354 3.615 3.960 0.015 0.000 0.220 203 G HA3 -0.354 3.615 3.960 0.015 0.000 0.220 203 G C 1.698 176.570 174.900 -0.046 0.000 1.173 203 G CA 2.229 47.346 45.100 0.029 0.000 0.772 203 G HN 0.451 nan 8.290 nan 0.000 0.585 204 A N 0.604 123.189 122.820 -0.392 0.000 2.015 204 A HA 0.419 4.747 4.320 0.015 0.000 0.219 204 A C 2.734 180.142 177.584 -0.294 0.000 1.163 204 A CA 1.968 53.646 52.037 -0.599 0.000 0.646 204 A CB -0.487 17.645 19.000 -1.447 0.000 0.806 204 A HN 0.839 nan 8.150 nan 0.000 0.448 205 A N -0.481 122.281 122.820 -0.096 0.000 1.929 205 A HA 0.072 4.401 4.320 0.015 0.000 0.216 205 A C 2.159 179.879 177.584 0.225 0.000 1.176 205 A CA 1.500 53.690 52.037 0.254 0.000 0.628 205 A CB -0.787 18.357 19.000 0.242 0.000 0.816 205 A HN 0.328 nan 8.150 nan 0.000 0.444 206 V N 0.060 120.069 119.914 0.158 0.000 2.332 206 V HA -0.285 3.844 4.120 0.015 0.000 0.248 206 V C 3.044 179.230 176.094 0.154 0.000 1.055 206 V CA 2.047 64.430 62.300 0.139 0.000 1.038 206 V CB -1.222 30.672 31.823 0.118 0.000 0.651 206 V HN 0.602 nan 8.190 nan 0.000 0.450 207 A N -1.129 121.830 122.820 0.233 0.000 1.930 207 A HA -0.248 4.081 4.320 0.015 0.000 0.217 207 A C 2.147 179.844 177.584 0.187 0.000 1.175 207 A CA 1.905 54.075 52.037 0.223 0.000 0.627 207 A CB -0.730 18.441 19.000 0.284 0.000 0.815 207 A HN 0.653 nan 8.150 nan 0.000 0.443 208 Y N 0.687 121.059 120.300 0.120 0.000 2.145 208 Y HA -0.191 4.370 4.550 0.018 0.000 0.286 208 Y C 2.290 178.255 175.900 0.108 0.000 1.145 208 Y CA 2.039 60.216 58.100 0.127 0.000 1.148 208 Y CB -0.354 38.209 38.460 0.171 0.000 0.981 208 Y HN 0.067 nan 8.280 nan 0.000 0.507 209 V N 0.440 120.410 119.914 0.093 0.000 2.307 209 V HA -0.287 3.842 4.120 0.015 0.000 0.245 209 V C 2.705 178.785 176.094 -0.022 0.000 1.045 209 V CA 1.781 64.091 62.300 0.018 0.000 1.024 209 V CB -1.617 30.296 31.823 0.150 0.000 0.651 209 V HN 0.553 nan 8.190 nan 0.000 0.449 210 A N 0.070 122.890 122.820 -0.001 0.000 1.940 210 A HA -0.306 4.023 4.320 0.015 0.000 0.219 210 A C 2.068 179.629 177.584 -0.039 0.000 1.176 210 A CA 2.205 54.225 52.037 -0.028 0.000 0.631 210 A CB -0.678 18.299 19.000 -0.040 0.000 0.814 210 A HN 0.583 nan 8.150 nan 0.000 0.446 211 D N -0.560 119.816 120.400 -0.041 0.000 2.097 211 D HA -0.122 4.527 4.640 0.015 0.000 0.197 211 D C 1.734 177.979 176.300 -0.092 0.000 0.984 211 D CA 0.995 54.968 54.000 -0.046 0.000 0.826 211 D CB -0.263 40.523 40.800 -0.024 0.000 0.973 211 D HN 0.186 nan 8.370 nan 0.000 0.460 212 L N 0.061 121.170 121.223 -0.189 0.000 2.042 212 L HA -0.055 4.294 4.340 0.015 0.000 0.210 212 L C 1.880 178.713 176.870 -0.062 0.000 1.076 212 L CA 1.431 56.165 54.840 -0.176 0.000 0.749 212 L CB -0.353 41.536 42.059 -0.283 0.000 0.893 212 L HN 0.184 nan 8.230 nan 0.000 0.432 213 L N -0.472 120.729 121.223 -0.037 0.000 2.741 213 L HA 0.115 4.464 4.340 0.015 0.000 0.237 213 L C 0.307 177.157 176.870 -0.034 0.000 1.178 213 L CA -0.265 54.565 54.840 -0.017 0.000 0.973 213 L CB -0.129 41.926 42.059 -0.005 0.000 1.255 213 L HN 0.095 nan 8.230 nan 0.000 0.498 214 K N 0.948 121.326 120.400 -0.035 0.000 3.156 214 K HA -0.172 4.157 4.320 0.015 0.000 0.266 214 K C -0.409 176.158 176.600 -0.055 0.000 0.966 214 K CA 0.749 57.016 56.287 -0.033 0.000 0.719 214 K CB -1.700 30.786 32.500 -0.023 0.000 1.333 214 K HN 0.223 nan 8.250 nan 0.000 0.468 215 I N 0.635 121.163 120.570 -0.070 0.000 2.404 215 I HA 0.287 4.466 4.170 0.015 0.000 0.293 215 I C -1.968 174.070 176.117 -0.132 0.000 0.992 215 I CA -2.901 58.331 61.300 -0.112 0.000 1.149 215 I CB 1.204 39.135 38.000 -0.115 0.000 1.315 215 I HN -0.183 nan 8.210 nan 0.000 0.446 216 P HA 0.132 nan 4.420 nan 0.000 0.268 216 P C -0.588 176.582 177.300 -0.216 0.000 1.205 216 P CA 0.003 62.941 63.100 -0.270 0.000 0.771 216 P CB 0.943 32.186 31.700 -0.762 0.000 0.858 217 V N 4.881 124.726 119.914 -0.114 0.000 2.588 217 V HA 0.445 4.574 4.120 0.015 0.000 0.304 217 V C -0.769 175.193 176.094 -0.220 0.000 1.042 217 V CA -0.696 61.456 62.300 -0.246 0.000 0.877 217 V CB 2.065 33.703 31.823 -0.308 0.000 0.996 217 V HN 0.156 nan 8.190 nan 0.000 0.425 218 V N 7.116 126.827 119.914 -0.338 0.000 2.667 218 V HA 0.640 4.769 4.120 0.015 0.000 0.308 218 V C -0.724 175.111 176.094 -0.432 0.000 1.048 218 V CA -0.520 61.660 62.300 -0.200 0.000 0.928 218 V CB 1.880 33.657 31.823 -0.077 0.000 1.004 218 V HN 0.771 nan 8.190 nan 0.000 0.444 219 F N 3.708 123.670 119.950 0.019 0.000 2.522 219 F HA 0.717 5.253 4.527 0.014 0.000 0.324 219 F C -0.185 175.650 175.800 0.058 0.000 1.077 219 F CA -0.785 57.232 58.000 0.028 0.000 0.944 219 F CB 1.635 40.651 39.000 0.026 0.000 1.175 219 F HN 0.098 nan 8.300 nan 0.000 0.468 220 L N 4.064 125.441 121.223 0.258 0.000 2.415 220 L HA 0.479 4.828 4.340 0.015 0.000 0.268 220 L C -0.887 176.108 176.870 0.209 0.000 0.984 220 L CA -0.685 54.281 54.840 0.210 0.000 0.853 220 L CB 1.414 43.584 42.059 0.185 0.000 1.215 220 L HN 0.454 nan 8.230 nan 0.000 0.419 221 K N 3.170 123.695 120.400 0.208 0.000 2.463 221 K HA 0.725 5.054 4.320 0.015 0.000 0.255 221 K C -0.842 175.869 176.600 0.184 0.000 0.942 221 K CA -0.410 55.977 56.287 0.166 0.000 0.814 221 K CB 2.701 35.264 32.500 0.106 0.000 1.122 221 K HN 0.557 nan 8.250 nan 0.000 0.425 222 A N 2.885 125.794 122.820 0.149 0.000 2.287 222 A HA 0.450 4.779 4.320 0.015 0.000 0.317 222 A C -0.219 177.441 177.584 0.126 0.000 1.220 222 A CA -0.714 51.413 52.037 0.150 0.000 0.835 222 A CB 0.735 19.806 19.000 0.118 0.000 1.180 222 A HN 0.376 nan 8.150 nan 0.000 0.500 223 V N 3.698 123.694 119.914 0.136 0.000 2.415 223 V HA 0.131 4.260 4.120 0.015 0.000 0.267 223 V C 1.506 177.649 176.094 0.082 0.000 1.042 223 V CA 0.988 63.341 62.300 0.089 0.000 1.000 223 V CB 0.193 32.075 31.823 0.097 0.000 1.015 223 V HN 1.061 nan 8.190 nan 0.000 0.478 224 T N -0.210 114.402 114.554 0.097 0.000 3.037 224 T HA 0.141 4.500 4.350 0.015 0.000 0.251 224 T C 0.281 175.032 174.700 0.085 0.000 1.079 224 T CA 0.186 62.351 62.100 0.107 0.000 1.067 224 T CB 0.020 69.017 68.868 0.216 0.000 0.948 224 T HN 0.795 nan 8.240 nan 0.000 0.496 225 D N 0.365 120.795 120.400 0.051 0.000 2.654 225 D HA 0.280 4.928 4.640 0.015 0.000 0.231 225 D C -1.338 174.921 176.300 -0.068 0.000 1.239 225 D CA -0.804 53.201 54.000 0.009 0.000 0.790 225 D CB 1.473 42.296 40.800 0.039 0.000 1.480 225 D HN 0.137 nan 8.370 nan 0.000 0.442 226 L N 1.828 123.002 121.223 -0.082 0.000 2.262 226 L HA 0.228 4.577 4.340 0.015 0.000 0.288 226 L C 1.436 178.184 176.870 -0.203 0.000 1.035 226 L CA -0.822 53.936 54.840 -0.138 0.000 0.820 226 L CB 1.920 43.937 42.059 -0.069 0.000 1.204 226 L HN 0.311 nan 8.230 nan 0.000 0.424 227 V N 1.177 120.852 119.914 -0.399 0.000 2.667 227 V HA -0.170 3.959 4.120 0.015 0.000 0.252 227 V C 1.361 177.273 176.094 -0.304 0.000 1.065 227 V CA 1.642 63.665 62.300 -0.462 0.000 1.083 227 V CB -0.519 30.794 31.823 -0.849 0.000 0.692 227 V HN 0.926 nan 8.190 nan 0.000 0.468 228 D N -0.099 120.162 120.400 -0.232 0.000 2.460 228 D HA 0.239 4.888 4.640 0.015 0.000 0.229 228 D C 0.653 176.947 176.300 -0.009 0.000 1.170 228 D CA 0.300 54.295 54.000 -0.008 0.000 0.827 228 D CB 0.075 40.978 40.800 0.172 0.000 0.973 228 D HN 0.317 nan 8.370 nan 0.000 0.496 229 G N 0.127 108.901 108.800 -0.044 0.000 2.820 229 G HA2 0.410 4.379 3.960 0.015 0.000 0.291 229 G HA3 0.410 4.379 3.960 0.015 0.000 0.291 229 G C -0.257 174.633 174.900 -0.017 0.000 1.323 229 G CA -0.835 44.251 45.100 -0.024 0.000 1.055 229 G HN 0.096 nan 8.290 nan 0.000 0.520 230 D N -1.247 119.148 120.400 -0.009 0.000 2.460 230 D HA 0.207 4.856 4.640 0.015 0.000 0.229 230 D C 0.253 176.550 176.300 -0.005 0.000 1.170 230 D CA -0.021 53.976 54.000 -0.005 0.000 0.827 230 D CB 0.305 41.105 40.800 -0.000 0.000 0.973 230 D HN 0.162 nan 8.370 nan 0.000 0.496 231 K N 0.582 120.977 120.400 -0.009 0.000 2.318 231 K HA 0.501 4.830 4.320 0.015 0.000 0.249 231 K C -2.745 173.850 176.600 -0.007 0.000 0.942 231 K CA -2.119 54.165 56.287 -0.005 0.000 0.808 231 K CB 1.672 34.172 32.500 -0.001 0.000 1.189 231 K HN -0.106 nan 8.250 nan 0.000 0.428 232 P HA 0.069 nan 4.420 nan 0.000 0.271 232 P C 0.212 177.516 177.300 0.008 0.000 1.216 232 P CA -0.194 62.907 63.100 0.001 0.000 0.776 232 P CB 0.711 32.416 31.700 0.008 0.000 0.881 233 T N 1.565 116.117 114.554 -0.004 0.000 2.674 233 T HA -0.192 4.167 4.350 0.015 0.000 0.265 233 T C 1.788 176.524 174.700 0.061 0.000 1.039 233 T CA 1.959 64.058 62.100 -0.000 0.000 1.150 233 T CB -0.665 68.174 68.868 -0.048 0.000 0.864 233 T HN 0.485 nan 8.240 nan 0.000 0.427 234 A N 1.528 124.383 122.820 0.057 0.000 1.908 234 A HA -0.184 4.145 4.320 0.015 0.000 0.218 234 A C 2.223 179.900 177.584 0.155 0.000 1.181 234 A CA 1.791 53.902 52.037 0.123 0.000 0.627 234 A CB -0.578 18.468 19.000 0.076 0.000 0.818 234 A HN 0.582 nan 8.150 nan 0.000 0.445 235 E N -0.954 119.296 120.200 0.085 0.000 2.047 235 E HA -0.215 4.144 4.350 0.015 0.000 0.191 235 E C 2.112 178.743 176.600 0.053 0.000 0.987 235 E CA 1.304 57.737 56.400 0.056 0.000 0.799 235 E CB -0.136 29.582 29.700 0.030 0.000 0.752 235 E HN 0.834 nan 8.360 nan 0.000 0.449 236 E N 0.307 120.545 120.200 0.064 0.000 2.072 236 E HA -0.187 4.172 4.350 0.015 0.000 0.191 236 E C 1.903 178.550 176.600 0.078 0.000 0.985 236 E CA 0.695 57.126 56.400 0.051 0.000 0.801 236 E CB -0.142 29.581 29.700 0.039 0.000 0.750 236 E HN 0.177 nan 8.360 nan 0.000 0.452 237 F N 1.337 121.275 119.950 -0.021 0.000 2.069 237 F HA -0.194 4.342 4.527 0.015 0.000 0.298 237 F C 1.781 177.577 175.800 -0.007 0.000 1.113 237 F CA 1.566 59.557 58.000 -0.016 0.000 1.214 237 F CB -0.393 38.597 39.000 -0.017 0.000 0.978 237 F HN 0.006 nan 8.300 nan 0.000 0.474 238 L N 0.076 121.159 121.223 -0.233 0.000 2.083 238 L HA -0.229 4.120 4.340 0.015 0.000 0.209 238 L C 2.726 179.461 176.870 -0.224 0.000 1.083 238 L CA 1.722 56.361 54.840 -0.334 0.000 0.752 238 L CB -0.899 41.106 42.059 -0.090 0.000 0.899 238 L HN 0.352 nan 8.230 nan 0.000 0.433 239 Q N 0.247 119.977 119.800 -0.117 0.000 2.084 239 Q HA -0.197 4.152 4.340 0.015 0.000 0.202 239 Q C 1.467 177.410 176.000 -0.094 0.000 0.978 239 Q CA 1.539 57.294 55.803 -0.080 0.000 0.844 239 Q CB 0.146 28.861 28.738 -0.037 0.000 0.898 239 Q HN 0.520 nan 8.270 nan 0.000 0.426 240 N N 0.310 118.947 118.700 -0.105 0.000 2.299 240 N HA -0.044 4.704 4.740 0.015 0.000 0.187 240 N C 1.532 176.971 175.510 -0.118 0.000 1.099 240 N CA 0.051 53.052 53.050 -0.081 0.000 0.867 240 N CB 0.110 38.577 38.487 -0.033 0.000 0.974 240 N HN 0.168 nan 8.380 nan 0.000 0.477 241 L N 1.498 122.581 121.223 -0.234 0.000 2.021 241 L HA -0.192 4.157 4.340 0.015 0.000 0.215 241 L C 1.855 178.643 176.870 -0.137 0.000 1.074 241 L CA 1.890 56.570 54.840 -0.268 0.000 0.760 241 L CB -1.222 40.543 42.059 -0.490 0.000 0.889 241 L HN 0.058 nan 8.230 nan 0.000 0.433 242 T N -1.232 113.253 114.554 -0.115 0.000 2.708 242 T HA -0.151 4.208 4.350 0.015 0.000 0.266 242 T C 1.941 176.612 174.700 -0.049 0.000 1.037 242 T CA 1.708 63.765 62.100 -0.072 0.000 1.146 242 T CB -0.443 68.388 68.868 -0.062 0.000 0.865 242 T HN 0.226 nan 8.240 nan 0.000 0.435 243 V N 1.184 121.071 119.914 -0.044 0.000 2.427 243 V HA -0.102 4.027 4.120 0.015 0.000 0.248 243 V C 2.637 178.721 176.094 -0.016 0.000 1.051 243 V CA 1.158 63.442 62.300 -0.027 0.000 1.048 243 V CB -0.610 31.199 31.823 -0.023 0.000 0.666 243 V HN 0.307 nan 8.190 nan 0.000 0.456 244 V N -0.282 119.623 119.914 -0.016 0.000 2.453 244 V HA -0.209 3.920 4.120 0.015 0.000 0.247 244 V C 2.559 178.662 176.094 0.014 0.000 1.048 244 V CA 2.283 64.588 62.300 0.008 0.000 1.049 244 V CB -0.850 30.986 31.823 0.022 0.000 0.672 244 V HN 0.591 nan 8.190 nan 0.000 0.457 245 T N 0.771 115.324 114.554 -0.001 0.000 2.699 245 T HA -0.243 4.116 4.350 0.015 0.000 0.268 245 T C 2.078 176.776 174.700 -0.003 0.000 1.036 245 T CA 1.844 63.945 62.100 0.001 0.000 1.147 245 T CB -0.419 68.439 68.868 -0.015 0.000 0.862 245 T HN 0.584 nan 8.240 nan 0.000 0.446 246 A N 1.323 124.137 122.820 -0.011 0.000 1.902 246 A HA 0.151 4.480 4.320 0.015 0.000 0.217 246 A C 2.655 180.237 177.584 -0.003 0.000 1.181 246 A CA 1.868 53.897 52.037 -0.013 0.000 0.623 246 A CB -1.102 17.887 19.000 -0.017 0.000 0.818 246 A HN 0.519 nan 8.150 nan 0.000 0.443 247 A N -0.468 122.355 122.820 0.006 0.000 1.902 247 A HA -0.035 4.294 4.320 0.015 0.000 0.217 247 A C 2.150 179.750 177.584 0.026 0.000 1.181 247 A CA 1.701 53.747 52.037 0.015 0.000 0.623 247 A CB -0.626 18.386 19.000 0.020 0.000 0.818 247 A HN 0.756 nan 8.150 nan 0.000 0.443 248 L N -0.119 121.124 121.223 0.033 0.000 2.046 248 L HA -0.162 4.187 4.340 0.015 0.000 0.208 248 L C 2.333 179.221 176.870 0.031 0.000 1.077 248 L CA 2.608 57.476 54.840 0.047 0.000 0.747 248 L CB -0.483 41.610 42.059 0.058 0.000 0.896 248 L HN 0.503 nan 8.230 nan 0.000 0.432 249 E N -0.030 120.174 120.200 0.007 0.000 2.085 249 E HA -0.202 4.157 4.350 0.015 0.000 0.194 249 E C 2.059 178.668 176.600 0.014 0.000 0.994 249 E CA 1.416 57.811 56.400 -0.009 0.000 0.801 249 E CB -0.545 29.139 29.700 -0.027 0.000 0.743 249 E HN 0.614 nan 8.360 nan 0.000 0.453 250 G N -0.022 108.786 108.800 0.014 0.000 2.440 250 G HA2 -0.267 3.702 3.960 0.015 0.000 0.218 250 G HA3 -0.267 3.702 3.960 0.015 0.000 0.218 250 G C 1.704 176.629 174.900 0.041 0.000 1.154 250 G CA 1.521 46.633 45.100 0.020 0.000 0.767 250 G HN 0.321 nan 8.290 nan 0.000 0.552 251 T N 1.522 116.103 114.554 0.044 0.000 2.770 251 T HA 0.097 4.456 4.350 0.015 0.000 0.263 251 T C 2.844 177.599 174.700 0.091 0.000 1.039 251 T CA 1.400 63.534 62.100 0.057 0.000 1.142 251 T CB -0.385 68.515 68.868 0.052 0.000 0.868 251 T HN 0.362 nan 8.240 nan 0.000 0.435 252 A N 1.386 124.262 122.820 0.094 0.000 1.940 252 A HA -0.141 4.188 4.320 0.015 0.000 0.219 252 A C 2.529 180.191 177.584 0.129 0.000 1.176 252 A CA 2.113 54.224 52.037 0.123 0.000 0.631 252 A CB -1.333 17.670 19.000 0.006 0.000 0.814 252 A HN 0.468 nan 8.150 nan 0.000 0.446 253 T N 0.006 114.651 114.554 0.151 0.000 2.652 253 T HA -0.185 4.174 4.350 0.015 0.000 0.267 253 T C 1.975 176.835 174.700 0.266 0.000 1.039 253 T CA 1.994 64.274 62.100 0.299 0.000 1.153 253 T CB -0.236 68.741 68.868 0.181 0.000 0.863 253 T HN 0.561 nan 8.240 nan 0.000 0.428 254 K N 0.348 120.851 120.400 0.171 0.000 2.097 254 K HA -0.040 4.289 4.320 0.015 0.000 0.206 254 K C 2.295 179.015 176.600 0.200 0.000 1.049 254 K CA 0.789 57.174 56.287 0.164 0.000 0.933 254 K CB -0.453 32.108 32.500 0.103 0.000 0.717 254 K HN 0.105 nan 8.250 nan 0.000 0.442 255 V N 1.550 121.568 119.914 0.174 0.000 2.287 255 V HA -0.277 3.852 4.120 0.015 0.000 0.248 255 V C 2.098 178.333 176.094 0.236 0.000 1.053 255 V CA 1.763 64.173 62.300 0.184 0.000 1.027 255 V CB -0.372 31.549 31.823 0.163 0.000 0.646 255 V HN 0.290 nan 8.190 nan 0.000 0.447 256 I N 0.408 121.108 120.570 0.218 0.000 2.163 256 I HA -0.245 3.934 4.170 0.015 0.000 0.243 256 I C 2.364 178.606 176.117 0.209 0.000 1.085 256 I CA 1.599 62.989 61.300 0.150 0.000 1.347 256 I CB -0.550 37.373 38.000 -0.129 0.000 1.044 256 I HN 0.376 nan 8.210 nan 0.000 0.408 257 N N 0.664 119.530 118.700 0.277 0.000 2.166 257 N HA -0.202 4.547 4.740 0.015 0.000 0.186 257 N C 1.787 177.421 175.510 0.206 0.000 1.019 257 N CA 1.309 54.515 53.050 0.261 0.000 0.856 257 N CB -0.550 38.087 38.487 0.249 0.000 0.993 257 N HN 0.286 nan 8.380 nan 0.000 0.426 258 F N 1.896 121.907 119.950 0.101 0.000 2.075 258 F HA -0.067 4.468 4.527 0.014 0.000 0.297 258 F C 2.197 178.036 175.800 0.065 0.000 1.113 258 F CA 1.179 59.224 58.000 0.074 0.000 1.218 258 F CB -0.297 38.742 39.000 0.066 0.000 0.984 258 F HN -0.105 nan 8.300 nan 0.000 0.472 259 I N 0.274 120.995 120.570 0.251 0.000 2.264 259 I HA -0.325 3.854 4.170 0.015 0.000 0.248 259 I C 0.608 176.735 176.117 0.017 0.000 1.111 259 I CA 0.961 62.339 61.300 0.130 0.000 1.382 259 I CB -0.939 37.141 38.000 0.133 0.000 1.060 259 I HN 0.143 nan 8.210 nan 0.000 0.418 260 N N 1.351 120.076 118.700 0.041 0.000 2.315 260 N HA 0.024 4.773 4.740 0.015 0.000 0.270 260 N C 0.823 176.316 175.510 -0.028 0.000 1.329 260 N CA 1.314 54.382 53.050 0.030 0.000 0.860 260 N CB 0.311 38.849 38.487 0.084 0.000 1.095 260 N HN 0.427 nan 8.380 nan 0.000 0.487 261 G N 2.309 111.094 108.800 -0.025 0.000 2.159 261 G HA2 -0.289 3.680 3.960 0.015 0.000 0.256 261 G HA3 -0.289 3.680 3.960 0.015 0.000 0.256 261 G C 0.189 175.056 174.900 -0.056 0.000 0.977 261 G CA 0.114 45.191 45.100 -0.039 0.000 0.652 261 G HN 0.661 nan 8.290 nan 0.000 0.531 262 R N 0.262 120.725 120.500 -0.063 0.000 2.643 262 R HA 0.534 4.883 4.340 0.015 0.000 0.272 262 R C 0.441 176.729 176.300 -0.020 0.000 0.995 262 R CA -0.224 55.840 56.100 -0.059 0.000 1.032 262 R CB 0.668 30.910 30.300 -0.096 0.000 1.126 262 R HN 0.456 nan 8.270 nan 0.000 0.505 263 N N 0.444 119.142 118.700 -0.003 0.000 2.478 263 N HA 0.126 4.875 4.740 0.015 0.000 0.275 263 N C 0.760 176.300 175.510 0.049 0.000 1.221 263 N CA -0.616 52.440 53.050 0.011 0.000 0.979 263 N CB 0.437 38.931 38.487 0.011 0.000 1.202 263 N HN 0.441 nan 8.380 nan 0.000 0.564 264 L N -0.642 120.612 121.223 0.051 0.000 2.083 264 L HA -0.142 4.207 4.340 0.015 0.000 0.209 264 L C 1.991 179.025 176.870 0.273 0.000 1.083 264 L CA 1.175 56.092 54.840 0.129 0.000 0.752 264 L CB -0.484 41.584 42.059 0.015 0.000 0.899 264 L HN 0.586 nan 8.230 nan 0.000 0.433 265 S N -0.424 115.378 115.700 0.170 0.000 2.399 265 S HA -0.167 4.312 4.470 0.015 0.000 0.231 265 S C 1.364 176.031 174.600 0.112 0.000 1.022 265 S CA 1.268 59.547 58.200 0.132 0.000 0.983 265 S CB -0.232 63.016 63.200 0.079 0.000 0.803 265 S HN 0.469 nan 8.310 nan 0.000 0.480 266 D N 0.180 120.643 120.400 0.105 0.000 2.347 266 D HA 0.357 5.006 4.640 0.015 0.000 0.213 266 D C 0.239 176.643 176.300 0.174 0.000 0.985 266 D CA 0.344 54.400 54.000 0.093 0.000 0.879 266 D CB 0.126 40.943 40.800 0.030 0.000 0.919 266 D HN 0.141 nan 8.370 nan 0.000 0.526 267 L N 0.000 121.358 121.223 0.225 0.000 2.949 267 L HA 0.000 4.349 4.340 0.015 0.000 0.249 267 L CA 0.000 55.032 54.840 0.320 0.000 0.813 267 L CB 0.000 42.297 42.059 0.397 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502