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 3e2x_1_B DATA FIRST_RESID 34 DATA SEQUENCE TPHYLWIGCS DSRAPAEKLT NLEPGELFVH RNVANQVIHT DFNCLSVVQY DATA SEQUENCE AVDVLKIEHI IICGHTNCGG IHAAMADKDL GLINNWLLHI RDIWFKHGHL DATA SEQUENCE LGKLSPEKRA DMLTKINVAE QVYNLGRTSI VKSAWERGQK LSLHGWVYDV DATA SEQUENCE NDGFLVDQGV MATSRETLEI SYRNAIARLS ILDEEN 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.658 174.700 -0.069 0.000 1.109 34 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 34 T CB 0.000 68.776 68.868 -0.153 0.000 0.612 35 P HA 0.513 nan 4.420 nan 0.000 0.286 35 P C -0.210 176.983 177.300 -0.178 0.000 1.261 35 P CA -0.527 62.575 63.100 0.004 0.000 0.821 35 P CB 0.642 32.380 31.700 0.065 0.000 1.013 36 H N 0.390 119.551 119.070 0.152 0.000 2.784 36 H HA 0.222 4.777 4.556 -0.003 0.000 0.273 36 H C -0.471 174.737 175.328 -0.200 0.000 1.112 36 H CA 0.279 56.298 56.048 -0.048 0.000 1.162 36 H CB 0.418 30.091 29.762 -0.147 0.000 1.586 36 H HN 0.447 nan 8.280 nan 0.000 0.548 37 Y N 0.697 121.123 120.300 0.210 0.000 2.433 37 Y HA 0.250 4.798 4.550 -0.003 0.000 0.337 37 Y C -0.783 175.260 175.900 0.239 0.000 1.026 37 Y CA -1.079 57.152 58.100 0.218 0.000 1.037 37 Y CB 2.168 40.730 38.460 0.169 0.000 1.245 37 Y HN -0.092 nan 8.280 nan 0.000 0.443 38 L N 4.300 125.747 121.223 0.372 0.000 2.282 38 L HA 0.457 4.795 4.340 -0.002 0.000 0.288 38 L C -1.292 175.775 176.870 0.329 0.000 1.033 38 L CA -0.791 54.264 54.840 0.359 0.000 0.807 38 L CB 0.795 43.026 42.059 0.286 0.000 1.209 38 L HN 0.776 nan 8.230 nan 0.000 0.423 39 W N 8.159 129.512 121.300 0.088 0.000 2.329 39 W HA 0.458 5.117 4.660 -0.003 0.000 0.312 39 W C -1.438 175.104 176.519 0.038 0.000 1.054 39 W CA -0.856 56.495 57.345 0.009 0.000 1.245 39 W CB 1.412 30.853 29.460 -0.032 0.000 1.255 39 W HN 0.423 nan 8.180 nan 0.000 0.436 40 I N 6.862 127.360 120.570 -0.120 0.000 2.307 40 I HA 0.422 4.591 4.170 -0.002 0.000 0.289 40 I C 0.686 176.667 176.117 -0.226 0.000 1.021 40 I CA -0.031 61.245 61.300 -0.040 0.000 1.224 40 I CB 0.845 38.849 38.000 0.006 0.000 1.376 40 I HN 0.427 nan 8.210 nan 0.000 0.470 41 G N 4.352 113.124 108.800 -0.046 0.000 3.105 41 G HA2 0.473 4.432 3.960 -0.002 0.000 0.277 41 G HA3 0.473 4.432 3.960 -0.002 0.000 0.277 41 G C -1.666 173.297 174.900 0.104 0.000 1.375 41 G CA -0.473 44.633 45.100 0.010 0.000 0.962 41 G HN 0.558 nan 8.290 nan 0.000 0.541 42 C N -0.048 119.350 119.300 0.162 0.000 2.341 42 C HA 0.600 5.058 4.460 -0.002 0.000 0.338 42 C C 2.101 177.152 174.990 0.101 0.000 1.257 42 C CA -0.055 59.059 59.018 0.160 0.000 1.883 42 C CB 0.687 28.598 27.740 0.286 0.000 2.334 42 C HN 0.688 nan 8.230 nan 0.000 0.524 43 S N 2.937 118.675 115.700 0.063 0.000 2.420 43 S HA -0.149 4.320 4.470 -0.002 0.000 0.237 43 S C 1.298 175.921 174.600 0.037 0.000 1.023 43 S CA 1.870 60.081 58.200 0.019 0.000 0.991 43 S CB -0.199 62.990 63.200 -0.019 0.000 0.792 43 S HN 0.860 nan 8.310 nan 0.000 0.488 44 D N 1.596 122.050 120.400 0.089 0.000 2.117 44 D HA 0.018 4.657 4.640 -0.002 0.000 0.198 44 D C 0.668 176.964 176.300 -0.006 0.000 0.982 44 D CA 0.450 54.504 54.000 0.091 0.000 0.828 44 D CB -0.638 40.304 40.800 0.237 0.000 0.967 44 D HN 0.162 nan 8.370 nan 0.000 0.464 45 S N 0.875 116.489 115.700 -0.143 0.000 3.298 45 S HA -0.137 4.332 4.470 -0.002 0.000 0.389 45 S C 1.311 175.889 174.600 -0.036 0.000 1.186 45 S CA 0.082 58.130 58.200 -0.254 0.000 1.034 45 S CB 0.493 63.672 63.200 -0.034 0.000 0.735 45 S HN 0.166 nan 8.310 nan 0.000 0.510 46 R N 1.606 122.114 120.500 0.014 0.000 2.280 46 R HA 0.035 4.374 4.340 -0.002 0.000 0.207 46 R C 0.531 176.843 176.300 0.020 0.000 1.043 46 R CA 0.658 56.779 56.100 0.034 0.000 1.006 46 R CB 0.070 30.406 30.300 0.059 0.000 0.885 46 R HN 0.627 nan 8.270 nan 0.000 0.467 47 A N 1.475 124.307 122.820 0.021 0.000 2.343 47 A HA 0.522 4.841 4.320 -0.002 0.000 0.308 47 A C -2.529 174.966 177.584 -0.148 0.000 1.092 47 A CA -1.747 50.241 52.037 -0.082 0.000 0.751 47 A CB 1.251 20.157 19.000 -0.157 0.000 1.203 47 A HN -0.074 nan 8.150 nan 0.000 0.452 48 P HA 0.219 nan 4.420 nan 0.000 0.268 48 P C 1.022 178.057 177.300 -0.442 0.000 1.208 48 P CA 0.459 63.409 63.100 -0.250 0.000 0.777 48 P CB 0.825 32.398 31.700 -0.211 0.000 0.875 49 A N 2.240 124.639 122.820 -0.701 0.000 1.933 49 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 49 A C 1.878 178.978 177.584 -0.806 0.000 1.175 49 A CA 1.631 52.868 52.037 -1.333 0.000 0.628 49 A CB -1.105 16.705 19.000 -1.984 0.000 0.814 49 A HN 0.546 nan 8.150 nan 0.000 0.444 50 E N 0.152 120.042 120.200 -0.516 0.000 2.108 50 E HA -0.256 4.093 4.350 -0.002 0.000 0.203 50 E C 1.988 178.408 176.600 -0.300 0.000 1.022 50 E CA 1.982 58.180 56.400 -0.337 0.000 0.823 50 E CB -0.237 29.323 29.700 -0.233 0.000 0.744 50 E HN 0.769 nan 8.360 nan 0.000 0.456 51 K N 0.457 120.679 120.400 -0.296 0.000 1.991 51 K HA -0.064 4.255 4.320 -0.002 0.000 0.207 51 K C 2.183 178.614 176.600 -0.282 0.000 1.045 51 K CA 0.897 57.036 56.287 -0.246 0.000 0.937 51 K CB -0.313 32.060 32.500 -0.211 0.000 0.720 51 K HN 0.080 nan 8.250 nan 0.000 0.438 52 L N 1.246 122.251 121.223 -0.362 0.000 2.137 52 L HA -0.200 4.139 4.340 -0.002 0.000 0.213 52 L C 2.355 179.120 176.870 -0.174 0.000 1.085 52 L CA 2.078 56.727 54.840 -0.317 0.000 0.760 52 L CB -0.422 41.426 42.059 -0.350 0.000 0.893 52 L HN 0.573 nan 8.230 nan 0.000 0.434 53 T N -5.952 108.457 114.554 -0.243 0.000 3.023 53 T HA 0.046 4.395 4.350 -0.002 0.000 0.253 53 T C 0.931 175.534 174.700 -0.161 0.000 1.038 53 T CA 0.123 62.160 62.100 -0.106 0.000 0.962 53 T CB -0.364 68.407 68.868 -0.161 0.000 1.018 53 T HN 0.354 nan 8.240 nan 0.000 0.521 54 N N 0.694 119.275 118.700 -0.197 0.000 2.693 54 N HA -0.133 4.606 4.740 -0.002 0.000 0.250 54 N C -0.731 174.687 175.510 -0.154 0.000 1.033 54 N CA -0.156 52.794 53.050 -0.166 0.000 0.747 54 N CB -1.121 37.286 38.487 -0.134 0.000 0.964 54 N HN 0.563 nan 8.380 nan 0.000 0.540 55 L N 0.800 121.902 121.223 -0.201 0.000 2.418 55 L HA 0.187 4.525 4.340 -0.002 0.000 0.265 55 L C 0.766 177.550 176.870 -0.142 0.000 1.143 55 L CA -0.289 54.437 54.840 -0.191 0.000 0.809 55 L CB 0.688 42.562 42.059 -0.308 0.000 1.124 55 L HN 0.191 nan 8.230 nan 0.000 0.456 56 E N 2.952 123.098 120.200 -0.089 0.000 2.415 56 E HA 0.067 4.416 4.350 -0.002 0.000 0.263 56 E C -2.220 174.344 176.600 -0.060 0.000 0.995 56 E CA -1.492 54.870 56.400 -0.062 0.000 0.915 56 E CB 0.272 29.955 29.700 -0.028 0.000 0.951 56 E HN 0.262 nan 8.360 nan 0.000 0.449 57 P HA 0.028 nan 4.420 nan 0.000 0.267 57 P C 0.516 177.812 177.300 -0.006 0.000 1.209 57 P CA 0.559 63.628 63.100 -0.052 0.000 0.763 57 P CB 0.855 32.519 31.700 -0.061 0.000 0.816 58 G N 3.014 111.829 108.800 0.026 0.000 2.797 58 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.195 58 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.195 58 G C 0.990 175.952 174.900 0.104 0.000 1.026 58 G CA -0.334 44.802 45.100 0.061 0.000 0.759 58 G HN 0.452 nan 8.290 nan 0.000 0.475 59 E N 0.271 120.535 120.200 0.106 0.000 2.158 59 E HA 0.169 4.517 4.350 -0.002 0.000 0.191 59 E C 1.016 177.767 176.600 0.251 0.000 0.982 59 E CA 0.432 56.958 56.400 0.210 0.000 0.823 59 E CB 0.327 30.103 29.700 0.127 0.000 0.766 59 E HN 0.511 nan 8.360 nan 0.000 0.468 60 L N 0.682 121.985 121.223 0.133 0.000 2.325 60 L HA 0.322 4.660 4.340 -0.002 0.000 0.279 60 L C -0.460 176.571 176.870 0.267 0.000 1.054 60 L CA -0.725 54.214 54.840 0.165 0.000 0.804 60 L CB 0.904 42.951 42.059 -0.021 0.000 1.200 60 L HN -0.126 nan 8.230 nan 0.000 0.436 61 F N 3.306 123.338 119.950 0.138 0.000 2.445 61 F HA 0.565 5.091 4.527 -0.002 0.000 0.348 61 F C -0.769 175.137 175.800 0.176 0.000 1.125 61 F CA -0.702 57.379 58.000 0.134 0.000 0.983 61 F CB 1.336 40.412 39.000 0.127 0.000 1.198 61 F HN -0.012 nan 8.300 nan 0.000 0.436 62 V N 5.966 125.759 119.914 -0.201 0.000 2.384 62 V HA 0.278 4.396 4.120 -0.002 0.000 0.287 62 V C -0.836 175.209 176.094 -0.082 0.000 1.020 62 V CA -0.706 61.574 62.300 -0.033 0.000 0.850 62 V CB 1.347 33.169 31.823 -0.003 0.000 0.987 62 V HN 0.741 nan 8.190 nan 0.000 0.436 63 H N 5.077 124.121 119.070 -0.042 0.000 2.457 63 H HA 0.701 5.256 4.556 -0.003 0.000 0.335 63 H C -0.372 174.986 175.328 0.050 0.000 1.115 63 H CA -0.559 55.472 56.048 -0.028 0.000 1.219 63 H CB 1.061 30.815 29.762 -0.014 0.000 1.471 63 H HN 0.557 nan 8.280 nan 0.000 0.491 64 R N 3.599 123.787 120.500 -0.519 0.000 2.532 64 R HA 0.289 4.628 4.340 -0.002 0.000 0.297 64 R C -1.110 174.930 176.300 -0.433 0.000 0.984 64 R CA -0.982 54.931 56.100 -0.312 0.000 0.884 64 R CB 1.333 31.562 30.300 -0.117 0.000 1.182 64 R HN 0.922 nan 8.270 nan 0.000 0.442 65 N N -0.911 117.681 118.700 -0.180 0.000 2.774 65 N HA 0.228 4.966 4.740 -0.002 0.000 0.264 65 N C -1.202 174.367 175.510 0.098 0.000 1.415 65 N CA -0.837 52.181 53.050 -0.052 0.000 0.815 65 N CB 1.026 39.590 38.487 0.130 0.000 1.514 65 N HN 0.081 nan 8.380 nan 0.000 0.523 66 V N 0.575 120.562 119.914 0.122 0.000 2.446 66 V HA 0.454 4.573 4.120 -0.002 0.000 0.276 66 V C 0.883 177.209 176.094 0.387 0.000 1.030 66 V CA 0.656 63.082 62.300 0.210 0.000 1.033 66 V CB -0.548 31.336 31.823 0.103 0.000 0.993 66 V HN 1.197 nan 8.190 nan 0.000 0.477 67 A N 5.594 128.557 122.820 0.238 0.000 2.996 67 A HA -0.171 4.148 4.320 -0.002 0.000 0.257 67 A C 0.887 178.562 177.584 0.151 0.000 1.394 67 A CA 0.544 52.685 52.037 0.172 0.000 0.820 67 A CB -2.161 16.924 19.000 0.141 0.000 1.054 67 A HN 1.891 nan 8.150 nan 0.000 0.619 68 N N -1.401 117.401 118.700 0.170 0.000 2.700 68 N HA -0.246 4.493 4.740 -0.002 0.000 0.265 68 N C -0.206 175.358 175.510 0.090 0.000 0.975 68 N CA 1.757 54.882 53.050 0.125 0.000 0.800 68 N CB -1.387 37.144 38.487 0.073 0.000 0.908 68 N HN 0.929 nan 8.380 nan 0.000 0.551 69 Q N -0.202 119.675 119.800 0.129 0.000 2.230 69 Q HA 0.567 4.906 4.340 -0.002 0.000 0.248 69 Q C -0.163 175.825 176.000 -0.021 0.000 0.915 69 Q CA -0.787 55.006 55.803 -0.016 0.000 0.900 69 Q CB 2.074 30.701 28.738 -0.186 0.000 1.229 69 Q HN 0.221 nan 8.270 nan 0.000 0.439 70 V N 3.956 123.791 119.914 -0.132 0.000 2.305 70 V HA 0.312 4.430 4.120 -0.002 0.000 0.275 70 V C -0.335 175.567 176.094 -0.319 0.000 1.020 70 V CA -0.387 61.814 62.300 -0.164 0.000 0.811 70 V CB 0.609 32.350 31.823 -0.137 0.000 1.031 70 V HN 0.627 nan 8.190 nan 0.000 0.439 71 I N 4.087 124.430 120.570 -0.378 0.000 2.428 71 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 71 I C 1.720 177.634 176.117 -0.338 0.000 1.019 71 I CA -0.389 60.574 61.300 -0.561 0.000 1.351 71 I CB 0.980 38.556 38.000 -0.706 0.000 1.412 71 I HN 0.599 nan 8.210 nan 0.000 0.513 72 H N 3.291 122.232 119.070 -0.216 0.000 2.394 72 H HA -0.139 4.416 4.556 -0.002 0.000 0.297 72 H C 1.523 176.781 175.328 -0.117 0.000 1.113 72 H CA 2.057 58.017 56.048 -0.147 0.000 1.277 72 H CB -0.321 29.374 29.762 -0.111 0.000 1.370 72 H HN 0.678 nan 8.280 nan 0.000 0.506 73 T N -1.620 112.955 114.554 0.036 0.000 3.228 73 T HA 0.084 4.433 4.350 -0.002 0.000 0.278 73 T C 0.050 174.781 174.700 0.051 0.000 1.014 73 T CA -0.456 61.666 62.100 0.038 0.000 0.904 73 T CB 0.042 68.956 68.868 0.076 0.000 1.110 73 T HN -0.006 nan 8.240 nan 0.000 0.541 74 D N 0.791 121.203 120.400 0.019 0.000 2.365 74 D HA 0.249 4.887 4.640 -0.002 0.000 0.237 74 D C 0.610 176.964 176.300 0.091 0.000 1.190 74 D CA -1.202 52.862 54.000 0.107 0.000 0.867 74 D CB 0.038 40.921 40.800 0.139 0.000 1.050 74 D HN 0.147 nan 8.370 nan 0.000 0.491 75 F N 3.512 123.491 119.950 0.047 0.000 2.192 75 F HA -0.243 4.282 4.527 -0.002 0.000 0.301 75 F C 2.048 177.855 175.800 0.011 0.000 1.079 75 F CA 1.182 59.197 58.000 0.024 0.000 1.303 75 F CB 0.023 39.038 39.000 0.026 0.000 1.024 75 F HN 0.436 nan 8.300 nan 0.000 0.494 76 N N -0.007 118.837 118.700 0.240 0.000 2.047 76 N HA -0.237 4.501 4.740 -0.002 0.000 0.193 76 N C 2.281 177.781 175.510 -0.015 0.000 1.055 76 N CA 1.841 54.986 53.050 0.158 0.000 0.847 76 N CB -1.126 37.470 38.487 0.182 0.000 1.038 76 N HN 0.420 nan 8.380 nan 0.000 0.427 77 C N 1.299 120.516 119.300 -0.138 0.000 2.413 77 C HA 0.034 4.492 4.460 -0.002 0.000 0.276 77 C C 2.862 177.709 174.990 -0.237 0.000 1.236 77 C CA 0.295 59.055 59.018 -0.430 0.000 1.735 77 C CB -1.480 26.067 27.740 -0.321 0.000 2.031 77 C HN 0.507 nan 8.230 nan 0.000 0.474 78 L N 0.696 121.819 121.223 -0.167 0.000 2.081 78 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 78 L C 2.699 179.469 176.870 -0.167 0.000 1.080 78 L CA 2.206 56.935 54.840 -0.185 0.000 0.754 78 L CB -1.113 40.799 42.059 -0.245 0.000 0.893 78 L HN 0.473 nan 8.230 nan 0.000 0.433 79 S N -0.880 114.739 115.700 -0.135 0.000 2.357 79 S HA -0.128 4.341 4.470 -0.002 0.000 0.221 79 S C 2.023 176.664 174.600 0.069 0.000 1.031 79 S CA 0.999 59.181 58.200 -0.031 0.000 0.982 79 S CB -0.085 63.170 63.200 0.092 0.000 0.853 79 S HN 0.215 nan 8.310 nan 0.000 0.458 80 V N 1.737 121.684 119.914 0.054 0.000 2.277 80 V HA -0.229 3.890 4.120 -0.002 0.000 0.253 80 V C 2.287 178.499 176.094 0.196 0.000 1.067 80 V CA 1.943 64.337 62.300 0.157 0.000 1.047 80 V CB -0.800 31.007 31.823 -0.027 0.000 0.649 80 V HN 0.344 nan 8.190 nan 0.000 0.447 81 V N -0.663 119.274 119.914 0.038 0.000 2.358 81 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 81 V C 2.431 178.526 176.094 0.003 0.000 1.047 81 V CA 2.119 64.424 62.300 0.009 0.000 1.035 81 V CB -0.657 31.120 31.823 -0.076 0.000 0.658 81 V HN 0.570 nan 8.190 nan 0.000 0.452 82 Q N -0.544 119.252 119.800 -0.007 0.000 2.084 82 Q HA -0.252 4.087 4.340 -0.002 0.000 0.202 82 Q C 2.254 178.280 176.000 0.044 0.000 0.978 82 Q CA 2.168 57.963 55.803 -0.014 0.000 0.844 82 Q CB -0.369 28.350 28.738 -0.032 0.000 0.898 82 Q HN 0.726 nan 8.270 nan 0.000 0.426 83 Y N 0.712 121.004 120.300 -0.014 0.000 2.145 83 Y HA -0.197 4.351 4.550 -0.003 0.000 0.286 83 Y C 2.167 178.024 175.900 -0.071 0.000 1.145 83 Y CA 1.952 60.044 58.100 -0.014 0.000 1.148 83 Y CB -0.715 37.781 38.460 0.059 0.000 0.981 83 Y HN 0.166 nan 8.280 nan 0.000 0.507 84 A N -0.542 122.225 122.820 -0.089 0.000 1.858 84 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 84 A C 2.392 179.851 177.584 -0.208 0.000 1.190 84 A CA 2.302 54.204 52.037 -0.224 0.000 0.617 84 A CB -1.367 17.665 19.000 0.054 0.000 0.827 84 A HN 0.336 nan 8.150 nan 0.000 0.443 85 V N 0.490 120.329 119.914 -0.125 0.000 2.244 85 V HA -0.198 3.921 4.120 -0.002 0.000 0.244 85 V C 2.122 178.132 176.094 -0.140 0.000 1.042 85 V CA 2.370 64.592 62.300 -0.130 0.000 1.006 85 V CB -0.756 30.988 31.823 -0.131 0.000 0.641 85 V HN 0.511 nan 8.190 nan 0.000 0.446 86 D N -0.773 119.552 120.400 -0.125 0.000 2.213 86 D HA -0.027 4.612 4.640 -0.002 0.000 0.205 86 D C 1.914 178.133 176.300 -0.134 0.000 0.961 86 D CA 0.919 54.855 54.000 -0.107 0.000 0.853 86 D CB 0.213 40.973 40.800 -0.067 0.000 0.967 86 D HN 0.332 nan 8.370 nan 0.000 0.496 87 V N 0.304 120.091 119.914 -0.213 0.000 2.599 87 V HA 0.040 4.159 4.120 -0.002 0.000 0.237 87 V C 2.363 178.240 176.094 -0.361 0.000 1.081 87 V CA 0.297 62.440 62.300 -0.263 0.000 1.107 87 V CB -0.174 31.489 31.823 -0.267 0.000 0.808 87 V HN 0.068 nan 8.190 nan 0.000 0.486 88 L N 0.375 121.258 121.223 -0.565 0.000 2.362 88 L HA -0.022 4.316 4.340 -0.002 0.000 0.219 88 L C 0.676 177.348 176.870 -0.329 0.000 1.134 88 L CA 0.646 55.182 54.840 -0.506 0.000 0.807 88 L CB -0.354 41.286 42.059 -0.698 0.000 0.927 88 L HN 0.371 nan 8.230 nan 0.000 0.447 89 K N 0.111 120.356 120.400 -0.259 0.000 3.181 89 K HA -0.146 4.173 4.320 -0.002 0.000 0.269 89 K C -0.418 176.090 176.600 -0.153 0.000 1.097 89 K CA 0.696 56.879 56.287 -0.174 0.000 0.783 89 K CB -2.504 29.913 32.500 -0.139 0.000 1.267 89 K HN 0.310 nan 8.250 nan 0.000 0.484 90 I N 1.298 121.777 120.570 -0.153 0.000 2.352 90 I HA 0.011 4.180 4.170 -0.002 0.000 0.290 90 I C 1.535 177.598 176.117 -0.090 0.000 1.036 90 I CA 0.007 61.244 61.300 -0.105 0.000 1.336 90 I CB 0.676 38.633 38.000 -0.071 0.000 1.407 90 I HN 0.165 nan 8.210 nan 0.000 0.497 91 E N 5.093 125.233 120.200 -0.099 0.000 2.489 91 E HA 0.065 4.414 4.350 -0.002 0.000 0.193 91 E C -0.519 175.734 176.600 -0.580 0.000 1.057 91 E CA 0.424 56.646 56.400 -0.296 0.000 0.866 91 E CB 0.214 29.708 29.700 -0.343 0.000 0.916 91 E HN 0.506 nan 8.360 nan 0.000 0.500 92 H N -0.140 118.914 119.070 -0.026 0.000 2.934 92 H HA 0.352 4.906 4.556 -0.003 0.000 0.340 92 H C -0.776 174.622 175.328 0.117 0.000 1.008 92 H CA -0.556 55.535 56.048 0.070 0.000 1.317 92 H CB 1.281 31.023 29.762 -0.034 0.000 1.670 92 H HN -0.066 nan 8.280 nan 0.000 0.516 93 I N 4.301 125.010 120.570 0.232 0.000 2.433 93 I HA 0.340 4.508 4.170 -0.002 0.000 0.292 93 I C -0.099 176.097 176.117 0.131 0.000 1.001 93 I CA -0.487 60.907 61.300 0.155 0.000 1.119 93 I CB 1.966 40.004 38.000 0.063 0.000 1.289 93 I HN 0.355 nan 8.210 nan 0.000 0.438 94 I N 6.912 127.469 120.570 -0.022 0.000 2.466 94 I HA 0.442 4.610 4.170 -0.002 0.000 0.289 94 I C -0.612 175.227 176.117 -0.462 0.000 1.026 94 I CA -0.551 60.558 61.300 -0.318 0.000 1.078 94 I CB 1.934 39.551 38.000 -0.638 0.000 1.249 94 I HN 0.361 nan 8.210 nan 0.000 0.429 95 I N 5.656 125.997 120.570 -0.381 0.000 2.336 95 I HA 0.306 4.474 4.170 -0.002 0.000 0.292 95 I C -0.466 175.407 176.117 -0.406 0.000 0.991 95 I CA -0.434 60.662 61.300 -0.341 0.000 1.227 95 I CB 1.748 39.669 38.000 -0.132 0.000 1.366 95 I HN 0.535 nan 8.210 nan 0.000 0.466 96 C N 6.119 125.115 119.300 -0.506 0.000 2.344 96 C HA 0.778 5.237 4.460 -0.002 0.000 0.326 96 C C 0.605 175.609 174.990 0.023 0.000 1.201 96 C CA -0.213 58.624 59.018 -0.303 0.000 1.410 96 C CB -0.283 27.052 27.740 -0.675 0.000 2.070 96 C HN 0.960 nan 8.230 nan 0.000 0.445 97 G N 3.358 112.239 108.800 0.136 0.000 2.557 97 G HA2 0.764 4.722 3.960 -0.002 0.000 0.302 97 G HA3 0.764 4.722 3.960 -0.002 0.000 0.302 97 G C -1.011 174.054 174.900 0.274 0.000 1.311 97 G CA -0.323 44.892 45.100 0.192 0.000 1.030 97 G HN 1.102 nan 8.290 nan 0.000 0.509 98 H N -3.327 115.720 119.070 -0.039 0.000 3.042 98 H HA 0.613 5.170 4.556 0.001 0.000 0.346 98 H C -0.082 175.141 175.328 -0.176 0.000 1.294 98 H CA -0.541 55.350 56.048 -0.261 0.000 1.141 98 H CB 0.835 30.198 29.762 -0.665 0.000 1.872 98 H HN 0.689 nan 8.280 nan 0.000 0.541 99 T N -0.030 114.381 114.554 -0.238 0.000 2.860 99 T HA 0.122 4.471 4.350 -0.002 0.000 0.299 99 T C 0.629 175.201 174.700 -0.213 0.000 1.045 99 T CA -0.132 61.856 62.100 -0.187 0.000 1.071 99 T CB 0.292 69.110 68.868 -0.083 0.000 0.985 99 T HN 0.931 nan 8.240 nan 0.000 0.537 100 N N -0.622 118.018 118.700 -0.100 0.000 2.746 100 N HA -0.175 4.564 4.740 -0.002 0.000 0.250 100 N C -0.674 174.770 175.510 -0.111 0.000 1.055 100 N CA 0.457 53.477 53.050 -0.050 0.000 0.699 100 N CB -1.390 37.078 38.487 -0.033 0.000 0.919 100 N HN 0.879 nan 8.380 nan 0.000 0.548 101 C N -0.188 119.027 119.300 -0.143 0.000 2.255 101 C HA 0.634 5.093 4.460 -0.002 0.000 0.326 101 C C 2.254 177.274 174.990 0.049 0.000 1.258 101 C CA 0.102 58.981 59.018 -0.231 0.000 1.676 101 C CB -0.002 27.453 27.740 -0.475 0.000 2.314 101 C HN 0.560 nan 8.230 nan 0.000 0.509 102 G N 4.276 113.109 108.800 0.056 0.000 2.440 102 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.218 102 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.218 102 G C 1.596 176.550 174.900 0.089 0.000 1.154 102 G CA 1.176 46.310 45.100 0.058 0.000 0.767 102 G HN 1.075 nan 8.290 nan 0.000 0.552 103 G N 1.060 109.914 108.800 0.090 0.000 2.440 103 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.218 103 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.218 103 G C 1.669 176.604 174.900 0.058 0.000 1.154 103 G CA 0.953 46.110 45.100 0.095 0.000 0.767 103 G HN 0.331 nan 8.290 nan 0.000 0.552 104 I N 0.622 121.199 120.570 0.010 0.000 2.179 104 I HA -0.119 4.049 4.170 -0.002 0.000 0.242 104 I C 2.408 178.440 176.117 -0.142 0.000 1.088 104 I CA 1.195 62.441 61.300 -0.091 0.000 1.357 104 I CB -1.363 36.540 38.000 -0.163 0.000 1.051 104 I HN 0.279 nan 8.210 nan 0.000 0.409 105 H N 0.592 119.598 119.070 -0.108 0.000 2.389 105 H HA -0.022 4.532 4.556 -0.004 0.000 0.299 105 H C 2.226 177.516 175.328 -0.063 0.000 1.081 105 H CA 1.463 57.450 56.048 -0.101 0.000 1.345 105 H CB 0.237 29.954 29.762 -0.075 0.000 1.393 105 H HN 0.304 nan 8.280 nan 0.000 0.520 106 A N 1.274 124.147 122.820 0.088 0.000 1.898 106 A HA -0.057 4.261 4.320 -0.002 0.000 0.216 106 A C 2.698 180.307 177.584 0.042 0.000 1.181 106 A CA 1.342 53.418 52.037 0.064 0.000 0.620 106 A CB -0.702 18.342 19.000 0.073 0.000 0.819 106 A HN 0.420 nan 8.150 nan 0.000 0.442 107 A N -0.191 122.638 122.820 0.015 0.000 1.908 107 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 107 A C 2.228 179.798 177.584 -0.024 0.000 1.181 107 A CA 2.014 54.049 52.037 -0.004 0.000 0.627 107 A CB -0.556 18.420 19.000 -0.040 0.000 0.818 107 A HN 0.557 nan 8.150 nan 0.000 0.445 108 M N -0.478 119.041 119.600 -0.134 0.000 2.447 108 M HA 0.144 4.622 4.480 -0.002 0.000 0.264 108 M C 1.114 177.410 176.300 -0.007 0.000 1.095 108 M CA 0.484 55.645 55.300 -0.231 0.000 1.125 108 M CB -0.219 32.033 32.600 -0.579 0.000 1.389 108 M HN 0.340 nan 8.290 nan 0.000 0.459 109 A N 1.745 124.577 122.820 0.019 0.000 2.444 109 A HA 0.049 4.368 4.320 -0.002 0.000 0.287 109 A C -0.265 177.378 177.584 0.098 0.000 1.195 109 A CA -0.165 51.911 52.037 0.066 0.000 0.858 109 A CB -0.461 18.575 19.000 0.060 0.000 1.117 109 A HN 0.277 nan 8.150 nan 0.000 0.521 110 D N 2.739 123.217 120.400 0.131 0.000 2.662 110 D HA 0.118 4.757 4.640 -0.002 0.000 0.228 110 D C 0.090 176.447 176.300 0.096 0.000 1.093 110 D CA 0.719 54.801 54.000 0.138 0.000 1.075 110 D CB -0.102 40.793 40.800 0.159 0.000 1.122 110 D HN 0.307 nan 8.370 nan 0.000 0.475 111 K N 0.876 121.325 120.400 0.082 0.000 2.395 111 K HA 0.249 4.567 4.320 -0.002 0.000 0.247 111 K C -0.877 175.758 176.600 0.059 0.000 0.973 111 K CA -0.863 55.462 56.287 0.064 0.000 0.828 111 K CB 1.579 34.112 32.500 0.056 0.000 1.272 111 K HN 0.037 nan 8.250 nan 0.000 0.439 112 D N 2.127 122.556 120.400 0.049 0.000 2.564 112 D HA 0.184 4.822 4.640 -0.002 0.000 0.226 112 D C 0.480 176.805 176.300 0.041 0.000 1.149 112 D CA -0.047 53.980 54.000 0.044 0.000 0.994 112 D CB -0.301 40.522 40.800 0.038 0.000 1.029 112 D HN 0.341 nan 8.370 nan 0.000 0.517 113 L N 1.477 122.727 121.223 0.045 0.000 2.509 113 L HA 0.355 4.694 4.340 -0.002 0.000 0.222 113 L C 1.586 178.479 176.870 0.039 0.000 1.123 113 L CA 0.181 55.046 54.840 0.042 0.000 0.856 113 L CB -0.674 41.414 42.059 0.049 0.000 0.985 113 L HN 0.544 nan 8.230 nan 0.000 0.456 114 G N 0.469 109.294 108.800 0.042 0.000 2.466 114 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.218 114 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.218 114 G C 0.219 175.149 174.900 0.049 0.000 1.237 114 G CA -0.050 45.074 45.100 0.039 0.000 0.954 114 G HN -0.013 nan 8.290 nan 0.000 0.580 115 L N 0.254 121.504 121.223 0.044 0.000 2.021 115 L HA -0.058 4.281 4.340 -0.002 0.000 0.215 115 L C 2.764 179.686 176.870 0.087 0.000 1.074 115 L CA 3.265 58.139 54.840 0.057 0.000 0.760 115 L CB -0.784 41.297 42.059 0.037 0.000 0.889 115 L HN 0.943 nan 8.230 nan 0.000 0.433 116 I N 0.046 120.660 120.570 0.075 0.000 2.399 116 I HA -0.317 3.852 4.170 -0.002 0.000 0.254 116 I C 2.103 178.323 176.117 0.172 0.000 1.146 116 I CA 1.335 62.703 61.300 0.113 0.000 1.412 116 I CB -0.803 37.235 38.000 0.063 0.000 1.076 116 I HN 0.412 nan 8.210 nan 0.000 0.432 117 N N 1.230 120.002 118.700 0.120 0.000 2.104 117 N HA -0.177 4.561 4.740 -0.002 0.000 0.190 117 N C 1.557 177.132 175.510 0.108 0.000 1.024 117 N CA 1.461 54.574 53.050 0.106 0.000 0.853 117 N CB -0.627 37.904 38.487 0.074 0.000 1.008 117 N HN 0.491 nan 8.380 nan 0.000 0.424 118 N N 0.268 119.037 118.700 0.114 0.000 2.061 118 N HA -0.226 4.513 4.740 -0.002 0.000 0.193 118 N C 1.646 177.240 175.510 0.141 0.000 1.030 118 N CA 0.833 53.942 53.050 0.097 0.000 0.856 118 N CB -0.586 37.966 38.487 0.109 0.000 1.023 118 N HN 0.498 nan 8.380 nan 0.000 0.424 119 W N 1.401 122.733 121.300 0.052 0.000 2.338 119 W HA -0.114 4.544 4.660 -0.003 0.000 0.304 119 W C 0.920 177.508 176.519 0.114 0.000 1.212 119 W CA 0.652 58.062 57.345 0.108 0.000 1.264 119 W CB -0.001 29.508 29.460 0.082 0.000 1.142 119 W HN 0.014 nan 8.180 nan 0.000 0.512 120 L N 0.824 122.165 121.223 0.197 0.000 2.599 120 L HA -0.029 4.310 4.340 -0.002 0.000 0.230 120 L C 2.229 179.085 176.870 -0.024 0.000 1.141 120 L CA 0.759 55.647 54.840 0.080 0.000 0.877 120 L CB -1.511 40.625 42.059 0.129 0.000 1.009 120 L HN 0.022 nan 8.230 nan 0.000 0.447 121 L N -1.245 119.933 121.223 -0.075 0.000 2.046 121 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 121 L C 2.622 179.366 176.870 -0.210 0.000 1.077 121 L CA 0.924 55.670 54.840 -0.156 0.000 0.747 121 L CB -0.518 41.428 42.059 -0.188 0.000 0.896 121 L HN 0.396 nan 8.230 nan 0.000 0.432 122 H N -0.204 118.772 119.070 -0.156 0.000 2.387 122 H HA -0.156 4.398 4.556 -0.004 0.000 0.299 122 H C 2.285 177.528 175.328 -0.141 0.000 1.099 122 H CA 1.427 57.372 56.048 -0.172 0.000 1.315 122 H CB 0.063 29.657 29.762 -0.280 0.000 1.380 122 H HN 0.313 nan 8.280 nan 0.000 0.513 123 I N 0.742 121.295 120.570 -0.027 0.000 2.315 123 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 123 I C 2.351 178.446 176.117 -0.036 0.000 1.117 123 I CA 0.896 62.178 61.300 -0.030 0.000 1.404 123 I CB -0.571 37.407 38.000 -0.036 0.000 1.071 123 I HN 0.176 nan 8.210 nan 0.000 0.419 124 R N 0.631 121.063 120.500 -0.114 0.000 2.115 124 R HA -0.121 4.217 4.340 -0.002 0.000 0.226 124 R C 1.830 177.835 176.300 -0.491 0.000 1.100 124 R CA 0.956 56.876 56.100 -0.299 0.000 0.980 124 R CB -0.186 29.860 30.300 -0.425 0.000 0.875 124 R HN 0.324 nan 8.270 nan 0.000 0.445 125 D N 1.018 121.278 120.400 -0.234 0.000 2.116 125 D HA -0.165 4.473 4.640 -0.002 0.000 0.193 125 D C 1.841 178.168 176.300 0.045 0.000 0.998 125 D CA 1.283 55.242 54.000 -0.070 0.000 0.836 125 D CB -0.117 40.687 40.800 0.005 0.000 0.951 125 D HN 0.212 nan 8.370 nan 0.000 0.449 126 I N -0.294 120.324 120.570 0.080 0.000 2.252 126 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 126 I C 2.326 178.630 176.117 0.312 0.000 1.102 126 I CA 0.486 61.905 61.300 0.198 0.000 1.385 126 I CB -0.192 37.916 38.000 0.179 0.000 1.064 126 I HN 0.118 nan 8.210 nan 0.000 0.414 127 W N 2.123 123.424 121.300 0.001 0.000 2.317 127 W HA -0.272 4.386 4.660 -0.003 0.000 0.318 127 W C 2.292 178.932 176.519 0.202 0.000 1.227 127 W CA 1.461 58.833 57.345 0.044 0.000 1.269 127 W CB -0.935 28.472 29.460 -0.088 0.000 1.155 127 W HN 0.072 nan 8.180 nan 0.000 0.484 128 F N 1.033 121.030 119.950 0.078 0.000 2.095 128 F HA -0.176 4.347 4.527 -0.005 0.000 0.298 128 F C 2.462 178.221 175.800 -0.068 0.000 1.104 128 F CA 1.891 59.821 58.000 -0.118 0.000 1.232 128 F CB -1.714 37.221 39.000 -0.109 0.000 0.987 128 F HN -0.030 nan 8.300 nan 0.000 0.475 129 K N -0.781 119.707 120.400 0.147 0.000 2.360 129 K HA -0.152 4.166 4.320 -0.002 0.000 0.201 129 K C 0.593 177.011 176.600 -0.303 0.000 1.046 129 K CA 1.239 57.468 56.287 -0.097 0.000 0.945 129 K CB -0.107 32.308 32.500 -0.141 0.000 0.750 129 K HN 0.331 nan 8.250 nan 0.000 0.464 130 H N -1.631 117.526 119.070 0.145 0.000 2.575 130 H HA 0.133 4.691 4.556 0.003 0.000 0.256 130 H C 1.155 176.593 175.328 0.183 0.000 1.162 130 H CA 0.213 56.342 56.048 0.135 0.000 0.969 130 H CB 1.125 30.969 29.762 0.138 0.000 1.796 130 H HN 0.304 nan 8.280 nan 0.000 0.607 131 G N 0.247 109.179 108.800 0.221 0.000 2.432 131 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.219 131 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.219 131 G C 1.287 176.359 174.900 0.286 0.000 1.135 131 G CA 0.557 45.786 45.100 0.215 0.000 0.767 131 G HN 0.355 nan 8.290 nan 0.000 0.550 132 H N -0.186 118.925 119.070 0.069 0.000 2.326 132 H HA 0.077 4.629 4.556 -0.005 0.000 0.301 132 H C 2.470 177.847 175.328 0.080 0.000 1.081 132 H CA 0.685 56.766 56.048 0.054 0.000 1.334 132 H CB -0.577 29.204 29.762 0.032 0.000 1.385 132 H HN 0.185 nan 8.280 nan 0.000 0.504 133 L N 0.056 121.424 121.223 0.241 0.000 2.012 133 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 133 L C 1.949 178.911 176.870 0.153 0.000 1.073 133 L CA 1.484 56.425 54.840 0.169 0.000 0.748 133 L CB -0.373 41.785 42.059 0.166 0.000 0.891 133 L HN 0.258 nan 8.230 nan 0.000 0.431 134 L N -0.827 120.521 121.223 0.209 0.000 2.201 134 L HA -0.091 4.247 4.340 -0.002 0.000 0.212 134 L C 2.554 179.539 176.870 0.192 0.000 1.105 134 L CA 1.012 55.981 54.840 0.216 0.000 0.775 134 L CB -0.825 41.450 42.059 0.360 0.000 0.913 134 L HN 0.316 nan 8.230 nan 0.000 0.440 135 G N -0.089 108.815 108.800 0.174 0.000 2.394 135 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.215 135 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.215 135 G C 1.133 176.070 174.900 0.061 0.000 1.165 135 G CA 0.006 45.171 45.100 0.108 0.000 0.784 135 G HN 0.274 nan 8.290 nan 0.000 0.535 136 K N 0.157 120.588 120.400 0.052 0.000 3.358 136 K HA 0.305 4.624 4.320 -0.002 0.000 0.297 136 K C -0.994 175.630 176.600 0.039 0.000 1.064 136 K CA -0.141 56.165 56.287 0.032 0.000 1.144 136 K CB -0.223 32.295 32.500 0.030 0.000 1.289 136 K HN 0.160 nan 8.250 nan 0.000 0.372 137 L N -0.660 120.590 121.223 0.045 0.000 2.592 137 L HA 0.131 4.469 4.340 -0.002 0.000 0.258 137 L C -0.860 176.032 176.870 0.038 0.000 0.926 137 L CA -0.497 54.367 54.840 0.040 0.000 0.885 137 L CB 2.033 44.122 42.059 0.050 0.000 1.380 137 L HN 0.059 nan 8.230 nan 0.000 0.415 138 S N 5.239 120.954 115.700 0.025 0.000 2.516 138 S HA 0.373 4.841 4.470 -0.002 0.000 0.282 138 S C -1.767 172.846 174.600 0.022 0.000 1.286 138 S CA -0.349 57.865 58.200 0.022 0.000 1.066 138 S CB 0.842 64.051 63.200 0.015 0.000 0.884 138 S HN 0.632 nan 8.310 nan 0.000 0.491 139 P HA -0.206 nan 4.420 nan 0.000 0.215 139 P C 1.317 178.619 177.300 0.004 0.000 1.163 139 P CA 1.447 64.563 63.100 0.027 0.000 0.894 139 P CB -0.088 31.633 31.700 0.036 0.000 0.791 140 E N -0.268 119.938 120.200 0.010 0.000 2.510 140 E HA -0.164 4.184 4.350 -0.002 0.000 0.202 140 E C 0.861 177.459 176.600 -0.003 0.000 1.072 140 E CA 1.003 57.408 56.400 0.009 0.000 0.883 140 E CB -0.591 29.120 29.700 0.017 0.000 0.818 140 E HN 0.298 nan 8.360 nan 0.000 0.548 141 K N 0.499 120.890 120.400 -0.014 0.000 2.373 141 K HA 0.227 4.546 4.320 -0.002 0.000 0.200 141 K C 1.818 178.386 176.600 -0.054 0.000 1.054 141 K CA -0.168 56.105 56.287 -0.024 0.000 1.065 141 K CB 0.491 32.985 32.500 -0.010 0.000 0.886 141 K HN 0.076 nan 8.250 nan 0.000 0.546 142 R N 1.013 121.468 120.500 -0.075 0.000 2.073 142 R HA 0.035 4.374 4.340 -0.002 0.000 0.229 142 R C 2.292 178.459 176.300 -0.221 0.000 1.120 142 R CA 1.243 57.274 56.100 -0.116 0.000 0.967 142 R CB -0.353 29.883 30.300 -0.107 0.000 0.862 142 R HN 0.101 nan 8.270 nan 0.000 0.436 143 A N 1.525 124.164 122.820 -0.301 0.000 1.948 143 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 143 A C 1.454 178.879 177.584 -0.265 0.000 1.177 143 A CA 2.065 53.843 52.037 -0.431 0.000 0.636 143 A CB -0.365 18.193 19.000 -0.737 0.000 0.815 143 A HN 0.197 nan 8.150 nan 0.000 0.449 144 D N -1.582 118.723 120.400 -0.158 0.000 2.183 144 D HA -0.031 4.607 4.640 -0.002 0.000 0.205 144 D C 1.844 178.090 176.300 -0.091 0.000 0.962 144 D CA 1.316 55.254 54.000 -0.103 0.000 0.849 144 D CB -0.312 40.453 40.800 -0.057 0.000 0.978 144 D HN 0.374 nan 8.370 nan 0.000 0.488 145 M N 0.892 120.441 119.600 -0.085 0.000 2.073 145 M HA -0.146 4.333 4.480 -0.002 0.000 0.258 145 M C 1.880 178.124 176.300 -0.093 0.000 1.070 145 M CA 1.221 56.478 55.300 -0.072 0.000 1.103 145 M CB -0.668 31.902 32.600 -0.050 0.000 1.321 145 M HN 0.066 nan 8.290 nan 0.000 0.405 146 L N -0.393 120.752 121.223 -0.130 0.000 2.131 146 L HA -0.139 4.199 4.340 -0.002 0.000 0.210 146 L C 2.027 178.824 176.870 -0.121 0.000 1.092 146 L CA 2.213 56.969 54.840 -0.141 0.000 0.759 146 L CB -1.326 40.584 42.059 -0.248 0.000 0.903 146 L HN 0.429 nan 8.230 nan 0.000 0.435 147 T N -0.389 114.085 114.554 -0.133 0.000 2.720 147 T HA -0.208 4.140 4.350 -0.002 0.000 0.268 147 T C 1.881 176.548 174.700 -0.055 0.000 1.037 147 T CA 1.904 63.941 62.100 -0.104 0.000 1.144 147 T CB -0.094 68.697 68.868 -0.128 0.000 0.864 147 T HN 0.401 nan 8.240 nan 0.000 0.444 148 K N 0.337 120.706 120.400 -0.051 0.000 2.031 148 K HA 0.133 4.451 4.320 -0.002 0.000 0.205 148 K C 2.239 178.821 176.600 -0.029 0.000 1.049 148 K CA 0.910 57.184 56.287 -0.022 0.000 0.939 148 K CB -0.233 32.252 32.500 -0.024 0.000 0.717 148 K HN 0.280 nan 8.250 nan 0.000 0.438 149 I N 1.788 122.315 120.570 -0.073 0.000 2.163 149 I HA -0.334 3.835 4.170 -0.002 0.000 0.243 149 I C 2.250 178.353 176.117 -0.024 0.000 1.085 149 I CA 1.137 62.371 61.300 -0.111 0.000 1.347 149 I CB -0.432 37.442 38.000 -0.211 0.000 1.044 149 I HN 0.215 nan 8.210 nan 0.000 0.408 150 N N 0.815 119.507 118.700 -0.014 0.000 2.091 150 N HA -0.182 4.557 4.740 -0.002 0.000 0.193 150 N C 1.686 177.215 175.510 0.031 0.000 1.021 150 N CA 1.707 54.764 53.050 0.011 0.000 0.862 150 N CB -0.229 38.250 38.487 -0.014 0.000 1.018 150 N HN 0.142 nan 8.380 nan 0.000 0.429 151 V N 0.602 120.537 119.914 0.035 0.000 2.270 151 V HA -0.162 3.957 4.120 -0.002 0.000 0.245 151 V C 2.442 178.589 176.094 0.089 0.000 1.043 151 V CA 1.759 64.092 62.300 0.056 0.000 1.014 151 V CB -1.342 30.525 31.823 0.073 0.000 0.645 151 V HN 0.473 nan 8.190 nan 0.000 0.447 152 A N 0.079 122.962 122.820 0.106 0.000 1.896 152 A HA -0.310 4.009 4.320 -0.002 0.000 0.220 152 A C 2.178 179.910 177.584 0.246 0.000 1.206 152 A CA 2.311 54.458 52.037 0.183 0.000 0.647 152 A CB -0.547 18.539 19.000 0.144 0.000 0.828 152 A HN 0.605 nan 8.150 nan 0.000 0.455 153 E N -0.776 119.542 120.200 0.197 0.000 2.152 153 E HA -0.147 4.201 4.350 -0.002 0.000 0.192 153 E C 2.174 178.820 176.600 0.076 0.000 0.983 153 E CA 0.958 57.454 56.400 0.160 0.000 0.818 153 E CB -0.327 29.467 29.700 0.156 0.000 0.758 153 E HN 0.634 nan 8.360 nan 0.000 0.467 154 Q N 0.474 120.300 119.800 0.042 0.000 2.119 154 Q HA -0.056 4.283 4.340 -0.002 0.000 0.201 154 Q C 2.434 178.436 176.000 0.005 0.000 0.972 154 Q CA 0.673 56.467 55.803 -0.016 0.000 0.847 154 Q CB -0.468 28.255 28.738 -0.025 0.000 0.903 154 Q HN 0.169 nan 8.270 nan 0.000 0.433 155 V N 0.226 120.179 119.914 0.064 0.000 2.453 155 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 155 V C 2.000 178.170 176.094 0.126 0.000 1.048 155 V CA 1.330 63.683 62.300 0.087 0.000 1.049 155 V CB -0.706 31.195 31.823 0.131 0.000 0.672 155 V HN 0.211 nan 8.190 nan 0.000 0.457 156 Y N 2.129 122.399 120.300 -0.050 0.000 2.070 156 Y HA -0.247 4.303 4.550 0.001 0.000 0.280 156 Y C 2.576 178.416 175.900 -0.100 0.000 1.148 156 Y CA 1.814 59.825 58.100 -0.148 0.000 1.125 156 Y CB -0.701 37.474 38.460 -0.474 0.000 0.975 156 Y HN 0.289 nan 8.280 nan 0.000 0.492 157 N N 0.258 118.919 118.700 -0.065 0.000 2.060 157 N HA -0.232 4.506 4.740 -0.002 0.000 0.195 157 N C 1.898 177.333 175.510 -0.125 0.000 1.028 157 N CA 1.710 54.681 53.050 -0.131 0.000 0.861 157 N CB -0.985 37.368 38.487 -0.223 0.000 1.029 157 N HN 0.415 nan 8.380 nan 0.000 0.428 158 L N 0.587 121.749 121.223 -0.102 0.000 2.046 158 L HA 0.032 4.370 4.340 -0.002 0.000 0.208 158 L C 1.986 178.754 176.870 -0.170 0.000 1.077 158 L CA 1.859 56.627 54.840 -0.120 0.000 0.747 158 L CB -1.062 40.946 42.059 -0.085 0.000 0.896 158 L HN 0.195 nan 8.230 nan 0.000 0.432 159 G N -1.261 107.469 108.800 -0.117 0.000 2.559 159 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.216 159 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.216 159 G C 1.585 176.387 174.900 -0.162 0.000 1.126 159 G CA 0.393 45.408 45.100 -0.142 0.000 0.778 159 G HN 0.419 nan 8.290 nan 0.000 0.543 160 R N 0.200 120.585 120.500 -0.193 0.000 2.362 160 R HA 0.118 4.457 4.340 -0.002 0.000 0.227 160 R C 0.904 177.113 176.300 -0.151 0.000 0.905 160 R CA 0.318 56.305 56.100 -0.189 0.000 1.067 160 R CB 0.206 30.348 30.300 -0.263 0.000 1.078 160 R HN 0.333 nan 8.270 nan 0.000 0.516 161 T N -0.809 113.651 114.554 -0.157 0.000 2.932 161 T HA -0.056 4.293 4.350 -0.002 0.000 0.312 161 T C 1.559 176.161 174.700 -0.163 0.000 1.071 161 T CA 0.095 62.108 62.100 -0.144 0.000 1.128 161 T CB 1.514 70.284 68.868 -0.163 0.000 0.984 161 T HN 0.178 nan 8.240 nan 0.000 0.549 162 S N 2.655 118.274 115.700 -0.135 0.000 2.402 162 S HA -0.171 4.297 4.470 -0.002 0.000 0.233 162 S C 1.851 176.366 174.600 -0.143 0.000 1.030 162 S CA 1.204 59.331 58.200 -0.122 0.000 1.003 162 S CB -0.935 62.204 63.200 -0.102 0.000 0.813 162 S HN 0.730 nan 8.310 nan 0.000 0.477 163 I N 1.306 121.779 120.570 -0.163 0.000 2.179 163 I HA -0.122 4.046 4.170 -0.002 0.000 0.242 163 I C 2.521 178.491 176.117 -0.245 0.000 1.088 163 I CA 1.115 62.311 61.300 -0.174 0.000 1.357 163 I CB -0.477 37.424 38.000 -0.164 0.000 1.051 163 I HN 0.196 nan 8.210 nan 0.000 0.409 164 V N 0.449 120.159 119.914 -0.339 0.000 2.379 164 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 164 V C 2.422 178.143 176.094 -0.621 0.000 1.044 164 V CA 1.599 63.539 62.300 -0.600 0.000 1.036 164 V CB -0.672 30.698 31.823 -0.756 0.000 0.664 164 V HN 0.338 nan 8.190 nan 0.000 0.453 165 K N 0.215 120.414 120.400 -0.335 0.000 2.063 165 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 165 K C 2.449 179.026 176.600 -0.039 0.000 1.048 165 K CA 1.849 58.074 56.287 -0.103 0.000 0.928 165 K CB -0.290 32.182 32.500 -0.047 0.000 0.713 165 K HN 0.420 nan 8.250 nan 0.000 0.442 166 S N 0.892 116.541 115.700 -0.085 0.000 2.348 166 S HA -0.177 4.291 4.470 -0.002 0.000 0.221 166 S C 2.146 176.726 174.600 -0.034 0.000 1.033 166 S CA 1.220 59.392 58.200 -0.047 0.000 1.010 166 S CB -0.382 62.780 63.200 -0.064 0.000 0.891 166 S HN 0.452 nan 8.310 nan 0.000 0.442 167 A N 1.697 124.457 122.820 -0.101 0.000 1.896 167 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 167 A C 1.917 179.532 177.584 0.052 0.000 1.206 167 A CA 1.933 53.918 52.037 -0.086 0.000 0.647 167 A CB -1.165 17.707 19.000 -0.214 0.000 0.828 167 A HN 0.655 nan 8.150 nan 0.000 0.455 168 W N -0.067 121.208 121.300 -0.042 0.000 2.388 168 W HA -0.031 4.627 4.660 -0.004 0.000 0.294 168 W C 2.303 178.803 176.519 -0.031 0.000 1.212 168 W CA 1.052 58.374 57.345 -0.037 0.000 1.271 168 W CB -0.811 28.628 29.460 -0.036 0.000 1.126 168 W HN 0.433 nan 8.180 nan 0.000 0.535 169 E N 0.210 120.521 120.200 0.185 0.000 2.150 169 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 169 E C 1.832 178.469 176.600 0.062 0.000 0.985 169 E CA 1.060 57.519 56.400 0.098 0.000 0.814 169 E CB -0.238 29.499 29.700 0.062 0.000 0.752 169 E HN 0.454 nan 8.360 nan 0.000 0.466 170 R N -0.501 120.030 120.500 0.052 0.000 2.391 170 R HA 0.206 4.544 4.340 -0.002 0.000 0.249 170 R C 1.066 177.387 176.300 0.036 0.000 0.957 170 R CA 0.707 56.825 56.100 0.031 0.000 1.093 170 R CB -0.146 30.161 30.300 0.012 0.000 1.156 170 R HN 0.049 nan 8.270 nan 0.000 0.526 171 G N 0.759 109.594 108.800 0.059 0.000 2.162 171 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.260 171 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.260 171 G C -0.040 174.893 174.900 0.056 0.000 0.976 171 G CA 0.527 45.657 45.100 0.050 0.000 0.655 171 G HN 0.602 nan 8.290 nan 0.000 0.533 172 Q N -0.215 119.626 119.800 0.069 0.000 2.474 172 Q HA 0.440 4.778 4.340 -0.002 0.000 0.256 172 Q C 0.406 176.460 176.000 0.090 0.000 1.048 172 Q CA -0.095 55.740 55.803 0.053 0.000 0.922 172 Q CB 0.405 29.157 28.738 0.022 0.000 1.288 172 Q HN 0.099 nan 8.270 nan 0.000 0.484 173 K N 3.554 123.980 120.400 0.043 0.000 2.268 173 K HA 0.347 4.666 4.320 -0.002 0.000 0.276 173 K C -1.977 174.627 176.600 0.007 0.000 1.080 173 K CA -0.494 55.813 56.287 0.033 0.000 0.910 173 K CB 0.195 32.691 32.500 -0.006 0.000 1.163 173 K HN 0.441 nan 8.250 nan 0.000 0.465 174 L N 3.832 125.127 121.223 0.121 0.000 2.491 174 L HA 0.449 4.788 4.340 -0.002 0.000 0.267 174 L C -1.206 175.812 176.870 0.246 0.000 0.971 174 L CA 0.023 54.920 54.840 0.095 0.000 0.857 174 L CB 1.710 43.795 42.059 0.043 0.000 1.226 174 L HN 0.661 nan 8.230 nan 0.000 0.408 175 S N 5.261 120.990 115.700 0.049 0.000 2.442 175 S HA 0.815 5.283 4.470 -0.002 0.000 0.297 175 S C -0.452 174.203 174.600 0.092 0.000 1.131 175 S CA -0.769 57.480 58.200 0.081 0.000 1.092 175 S CB 1.020 64.279 63.200 0.098 0.000 0.998 175 S HN 0.553 nan 8.310 nan 0.000 0.478 176 L N 4.199 125.459 121.223 0.061 0.000 2.309 176 L HA 0.564 4.903 4.340 -0.002 0.000 0.282 176 L C 0.140 176.925 176.870 -0.140 0.000 1.036 176 L CA -0.725 54.148 54.840 0.055 0.000 0.806 176 L CB 0.937 43.080 42.059 0.139 0.000 1.220 176 L HN 0.685 nan 8.230 nan 0.000 0.429 177 H N 1.418 120.540 119.070 0.086 0.000 2.600 177 H HA 0.410 4.964 4.556 -0.004 0.000 0.357 177 H C -0.354 174.988 175.328 0.024 0.000 1.106 177 H CA -0.686 55.420 56.048 0.097 0.000 1.193 177 H CB 2.474 32.268 29.762 0.053 0.000 1.594 177 H HN 0.762 nan 8.280 nan 0.000 0.526 178 G N 2.310 111.278 108.800 0.279 0.000 2.437 178 G HA2 0.338 4.296 3.960 -0.002 0.000 0.315 178 G HA3 0.338 4.296 3.960 -0.002 0.000 0.315 178 G C -1.318 173.863 174.900 0.469 0.000 1.210 178 G CA -0.381 44.861 45.100 0.236 0.000 0.943 178 G HN 0.332 nan 8.290 nan 0.000 0.471 179 W N 1.440 122.774 121.300 0.056 0.000 2.719 179 W HA 0.702 5.360 4.660 -0.003 0.000 0.352 179 W C -0.583 175.990 176.519 0.090 0.000 1.085 179 W CA -1.315 56.080 57.345 0.083 0.000 1.187 179 W CB 2.082 31.587 29.460 0.075 0.000 1.417 179 W HN 0.296 nan 8.180 nan 0.000 0.557 180 V N 2.557 122.683 119.914 0.353 0.000 2.686 180 V HA 0.359 4.478 4.120 -0.002 0.000 0.306 180 V C -1.070 175.220 176.094 0.327 0.000 1.065 180 V CA -1.185 61.277 62.300 0.270 0.000 0.894 180 V CB 1.421 33.332 31.823 0.147 0.000 1.004 180 V HN 0.374 nan 8.190 nan 0.000 0.424 181 Y N 1.573 122.011 120.300 0.229 0.000 2.487 181 Y HA 0.861 5.412 4.550 0.002 0.000 0.337 181 Y C -0.745 175.265 175.900 0.184 0.000 1.076 181 Y CA -0.925 57.296 58.100 0.202 0.000 1.115 181 Y CB 1.897 40.485 38.460 0.212 0.000 1.235 181 Y HN 0.622 nan 8.280 nan 0.000 0.468 182 D N 3.130 123.642 120.400 0.187 0.000 2.649 182 D HA 0.158 4.796 4.640 -0.002 0.000 0.249 182 D C 0.209 176.615 176.300 0.176 0.000 1.112 182 D CA -0.481 53.565 54.000 0.077 0.000 0.850 182 D CB 2.830 43.680 40.800 0.084 0.000 1.399 182 D HN 0.705 nan 8.370 nan 0.000 0.503 183 V N 4.001 123.985 119.914 0.117 0.000 2.407 183 V HA -0.106 4.013 4.120 -0.002 0.000 0.245 183 V C 1.698 177.862 176.094 0.117 0.000 1.041 183 V CA 1.458 63.853 62.300 0.159 0.000 1.040 183 V CB -0.638 31.261 31.823 0.128 0.000 0.671 183 V HN 0.629 nan 8.190 nan 0.000 0.455 184 N N 1.373 120.122 118.700 0.082 0.000 2.111 184 N HA -0.236 4.503 4.740 -0.002 0.000 0.197 184 N C 1.246 176.801 175.510 0.076 0.000 1.011 184 N CA 2.292 55.381 53.050 0.065 0.000 0.880 184 N CB -0.228 38.288 38.487 0.048 0.000 1.031 184 N HN 0.904 nan 8.380 nan 0.000 0.444 185 D N -2.594 117.869 120.400 0.104 0.000 2.469 185 D HA 0.106 4.745 4.640 -0.002 0.000 0.213 185 D C 1.142 177.551 176.300 0.182 0.000 1.135 185 D CA 0.656 54.730 54.000 0.122 0.000 0.834 185 D CB 0.422 41.286 40.800 0.107 0.000 1.009 185 D HN 0.219 nan 8.370 nan 0.000 0.507 186 G N 0.775 109.687 108.800 0.188 0.000 2.168 186 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.263 186 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.263 186 G C -0.178 174.825 174.900 0.172 0.000 0.977 186 G CA 0.422 45.628 45.100 0.178 0.000 0.659 186 G HN 0.429 nan 8.290 nan 0.000 0.533 187 F N -0.597 119.416 119.950 0.106 0.000 2.575 187 F HA 0.775 5.300 4.527 -0.004 0.000 0.330 187 F C 0.750 176.613 175.800 0.104 0.000 1.056 187 F CA -1.150 56.889 58.000 0.065 0.000 0.964 187 F CB 1.189 40.200 39.000 0.018 0.000 1.258 187 F HN 0.010 nan 8.300 nan 0.000 0.484 188 L N 1.561 122.959 121.223 0.291 0.000 2.569 188 L HA 0.751 5.090 4.340 -0.002 0.000 0.247 188 L C -1.070 175.919 176.870 0.198 0.000 1.135 188 L CA -0.928 54.030 54.840 0.198 0.000 0.812 188 L CB 1.314 43.321 42.059 -0.086 0.000 1.431 188 L HN 0.255 nan 8.230 nan 0.000 0.499 189 V N -0.306 119.650 119.914 0.070 0.000 2.789 189 V HA 0.093 4.212 4.120 -0.002 0.000 0.300 189 V C -1.155 174.927 176.094 -0.020 0.000 1.184 189 V CA -0.727 61.578 62.300 0.008 0.000 0.930 189 V CB 1.929 33.775 31.823 0.038 0.000 1.041 189 V HN 0.692 nan 8.190 nan 0.000 0.430 190 D N 4.262 124.605 120.400 -0.094 0.000 2.479 190 D HA -0.014 4.625 4.640 -0.002 0.000 0.253 190 D C 0.945 177.325 176.300 0.133 0.000 1.278 190 D CA 0.049 54.072 54.000 0.039 0.000 1.145 190 D CB 0.543 41.385 40.800 0.069 0.000 1.118 190 D HN 0.629 nan 8.370 nan 0.000 0.513 191 Q N 2.705 122.600 119.800 0.159 0.000 1.600 191 Q HA -0.111 4.227 4.340 -0.002 0.000 0.086 191 Q C 1.447 177.514 176.000 0.110 0.000 0.734 191 Q CA 0.961 56.838 55.803 0.123 0.000 1.063 191 Q CB -1.501 27.320 28.738 0.138 0.000 1.425 191 Q HN 0.604 nan 8.270 nan 0.000 0.293 192 G N 0.506 109.359 108.800 0.088 0.000 2.318 192 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.276 192 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.276 192 G C 0.179 175.135 174.900 0.092 0.000 1.020 192 G CA 0.761 45.903 45.100 0.071 0.000 0.671 192 G HN 0.559 nan 8.290 nan 0.000 0.556 193 V N 1.514 121.508 119.914 0.134 0.000 2.385 193 V HA 0.732 4.851 4.120 -0.002 0.000 0.269 193 V C 0.325 176.513 176.094 0.156 0.000 1.043 193 V CA -0.007 62.381 62.300 0.146 0.000 0.906 193 V CB 1.536 33.459 31.823 0.168 0.000 0.995 193 V HN 0.410 nan 8.190 nan 0.000 0.467 194 M N 5.159 124.817 119.600 0.097 0.000 2.298 194 M HA 0.636 5.114 4.480 -0.002 0.000 0.255 194 M C -1.616 174.676 176.300 -0.012 0.000 1.021 194 M CA -0.209 55.094 55.300 0.006 0.000 0.968 194 M CB 1.804 34.432 32.600 0.046 0.000 2.037 194 M HN 0.721 nan 8.290 nan 0.000 0.478 195 A N 2.961 125.769 122.820 -0.021 0.000 2.371 195 A HA 0.798 5.116 4.320 -0.002 0.000 0.311 195 A C 0.336 177.879 177.584 -0.069 0.000 1.068 195 A CA -0.171 51.851 52.037 -0.026 0.000 0.744 195 A CB 1.030 20.088 19.000 0.097 0.000 1.239 195 A HN 0.874 nan 8.150 nan 0.000 0.435 196 T N -1.799 112.588 114.554 -0.279 0.000 3.132 196 T HA 0.498 4.846 4.350 -0.002 0.000 0.274 196 T C 0.227 174.306 174.700 -1.036 0.000 1.011 196 T CA 0.469 62.348 62.100 -0.368 0.000 0.899 196 T CB -0.836 67.914 68.868 -0.196 0.000 1.089 196 T HN 1.665 nan 8.240 nan 0.000 0.543 197 S N -0.583 114.220 115.700 -1.494 0.000 2.578 197 S HA 0.582 5.051 4.470 -0.002 0.000 0.272 197 S C 0.217 174.131 174.600 -1.143 0.000 1.145 197 S CA -1.054 56.257 58.200 -1.482 0.000 0.835 197 S CB 2.162 64.984 63.200 -0.629 0.000 1.104 197 S HN 0.027 nan 8.310 nan 0.000 0.458 198 R N 1.088 121.270 120.500 -0.530 0.000 2.073 198 R HA -0.042 4.297 4.340 -0.002 0.000 0.234 198 R C 1.602 177.860 176.300 -0.071 0.000 1.134 198 R CA 2.457 58.522 56.100 -0.059 0.000 0.952 198 R CB -1.169 29.191 30.300 0.099 0.000 0.850 198 R HN 0.838 nan 8.270 nan 0.000 0.433 199 E N -0.695 119.436 120.200 -0.115 0.000 2.072 199 E HA -0.265 4.084 4.350 -0.002 0.000 0.218 199 E C 1.897 178.454 176.600 -0.073 0.000 1.051 199 E CA 2.703 59.055 56.400 -0.079 0.000 0.880 199 E CB -0.847 28.791 29.700 -0.102 0.000 0.783 199 E HN 0.633 nan 8.360 nan 0.000 0.473 200 T N -0.593 113.872 114.554 -0.149 0.000 2.915 200 T HA -0.080 4.269 4.350 -0.002 0.000 0.269 200 T C 1.864 176.546 174.700 -0.030 0.000 1.071 200 T CA 0.914 62.953 62.100 -0.103 0.000 1.132 200 T CB -0.282 68.491 68.868 -0.158 0.000 0.878 200 T HN 0.064 nan 8.240 nan 0.000 0.479 201 L N 1.185 122.397 121.223 -0.019 0.000 2.046 201 L HA -0.038 4.300 4.340 -0.002 0.000 0.208 201 L C 2.636 179.657 176.870 0.251 0.000 1.077 201 L CA 1.800 56.736 54.840 0.161 0.000 0.747 201 L CB -0.591 41.627 42.059 0.265 0.000 0.896 201 L HN 0.061 nan 8.230 nan 0.000 0.432 202 E N -0.056 120.276 120.200 0.220 0.000 2.058 202 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 202 E C 2.300 178.986 176.600 0.142 0.000 0.997 202 E CA 1.975 58.514 56.400 0.232 0.000 0.801 202 E CB -0.344 29.456 29.700 0.167 0.000 0.746 202 E HN 0.603 nan 8.360 nan 0.000 0.450 203 I N 1.046 121.665 120.570 0.082 0.000 2.163 203 I HA -0.254 3.914 4.170 -0.002 0.000 0.240 203 I C 2.379 178.515 176.117 0.031 0.000 1.081 203 I CA 1.304 62.627 61.300 0.038 0.000 1.353 203 I CB -0.245 37.764 38.000 0.015 0.000 1.054 203 I HN 0.018 nan 8.210 nan 0.000 0.407 204 S N 0.163 115.896 115.700 0.055 0.000 2.383 204 S HA -0.235 4.234 4.470 -0.002 0.000 0.227 204 S C 1.943 176.574 174.600 0.051 0.000 1.026 204 S CA 0.981 59.213 58.200 0.052 0.000 0.981 204 S CB -0.833 62.411 63.200 0.072 0.000 0.818 204 S HN 0.462 nan 8.310 nan 0.000 0.472 205 Y N 3.144 123.429 120.300 -0.026 0.000 2.070 205 Y HA -0.163 4.387 4.550 0.001 0.000 0.280 205 Y C 2.443 178.267 175.900 -0.125 0.000 1.148 205 Y CA 1.588 59.619 58.100 -0.115 0.000 1.125 205 Y CB -0.624 37.637 38.460 -0.331 0.000 0.975 205 Y HN 0.026 nan 8.280 nan 0.000 0.492 206 R N 0.078 120.343 120.500 -0.393 0.000 2.133 206 R HA -0.222 4.116 4.340 -0.002 0.000 0.247 206 R C 1.945 178.097 176.300 -0.246 0.000 1.151 206 R CA 1.650 57.533 56.100 -0.363 0.000 0.971 206 R CB -0.435 29.789 30.300 -0.128 0.000 0.866 206 R HN 0.418 nan 8.270 nan 0.000 0.447 207 N N 0.436 119.048 118.700 -0.146 0.000 2.106 207 N HA -0.093 4.645 4.740 -0.002 0.000 0.188 207 N C 1.664 177.111 175.510 -0.104 0.000 1.029 207 N CA 1.452 54.447 53.050 -0.092 0.000 0.848 207 N CB -0.489 37.973 38.487 -0.041 0.000 1.007 207 N HN 0.208 nan 8.380 nan 0.000 0.423 208 A N 1.401 124.152 122.820 -0.115 0.000 1.917 208 A HA -0.150 4.168 4.320 -0.002 0.000 0.219 208 A C 1.988 179.485 177.584 -0.146 0.000 1.182 208 A CA 1.218 53.197 52.037 -0.097 0.000 0.633 208 A CB -0.566 18.398 19.000 -0.062 0.000 0.819 208 A HN 0.177 nan 8.150 nan 0.000 0.448 209 I N -0.591 119.829 120.570 -0.250 0.000 2.617 209 I HA -0.122 4.047 4.170 -0.002 0.000 0.256 209 I C 2.783 178.819 176.117 -0.136 0.000 1.167 209 I CA 1.195 62.355 61.300 -0.233 0.000 1.469 209 I CB -1.573 36.231 38.000 -0.327 0.000 1.098 209 I HN 0.368 nan 8.210 nan 0.000 0.436 210 A N 1.067 123.813 122.820 -0.123 0.000 1.872 210 A HA -0.132 4.186 4.320 -0.002 0.000 0.214 210 A C 2.470 180.023 177.584 -0.051 0.000 1.187 210 A CA 0.893 52.887 52.037 -0.072 0.000 0.614 210 A CB -0.429 18.532 19.000 -0.064 0.000 0.826 210 A HN 0.263 nan 8.150 nan 0.000 0.442 211 R N -0.943 119.526 120.500 -0.053 0.000 2.081 211 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 211 R C 1.843 178.123 176.300 -0.034 0.000 1.131 211 R CA 1.146 57.224 56.100 -0.035 0.000 0.960 211 R CB -0.460 29.823 30.300 -0.028 0.000 0.856 211 R HN 0.346 nan 8.270 nan 0.000 0.436 212 L N 0.567 121.760 121.223 -0.050 0.000 2.083 212 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 212 L C 1.884 178.733 176.870 -0.035 0.000 1.083 212 L CA 1.690 56.499 54.840 -0.051 0.000 0.752 212 L CB -0.708 41.299 42.059 -0.087 0.000 0.899 212 L HN 0.035 nan 8.230 nan 0.000 0.433 213 S N -1.003 114.678 115.700 -0.031 0.000 2.607 213 S HA 0.139 4.608 4.470 -0.002 0.000 0.224 213 S C 0.969 175.568 174.600 -0.001 0.000 0.969 213 S CA 0.001 58.198 58.200 -0.006 0.000 0.927 213 S CB -0.240 62.960 63.200 0.001 0.000 0.772 213 S HN 0.202 nan 8.310 nan 0.000 0.533 214 I N 2.822 123.387 120.570 -0.009 0.000 2.281 214 I HA 0.200 4.369 4.170 -0.002 0.000 0.293 214 I C -0.701 175.414 176.117 -0.004 0.000 1.085 214 I CA -0.119 61.177 61.300 -0.006 0.000 1.257 214 I CB 0.609 38.603 38.000 -0.009 0.000 1.430 214 I HN -0.007 nan 8.210 nan 0.000 0.489 215 L N 6.123 127.346 121.223 0.001 0.000 2.265 215 L HA 0.361 4.699 4.340 -0.002 0.000 0.289 215 L C -0.035 176.835 176.870 0.001 0.000 1.033 215 L CA -0.632 54.209 54.840 0.003 0.000 0.814 215 L CB 0.820 42.884 42.059 0.009 0.000 1.203 215 L HN 0.462 nan 8.230 nan 0.000 0.423 216 D N 3.460 123.860 120.400 -0.001 0.000 2.383 216 D HA -0.004 4.634 4.640 -0.002 0.000 0.252 216 D C 0.202 176.502 176.300 0.001 0.000 1.166 216 D CA 0.206 54.205 54.000 -0.001 0.000 0.879 216 D CB 1.504 42.302 40.800 -0.003 0.000 1.164 216 D HN 0.535 nan 8.370 nan 0.000 0.462 217 E N 2.225 122.425 120.200 0.001 0.000 2.346 217 E HA -0.021 4.328 4.350 -0.002 0.000 0.317 217 E C -0.485 176.117 176.600 0.002 0.000 1.404 217 E CA -0.087 56.315 56.400 0.002 0.000 1.534 217 E CB -0.067 29.634 29.700 0.002 0.000 1.309 217 E HN 0.369 nan 8.360 nan 0.000 0.499 218 E N 0.579 120.780 120.200 0.002 0.000 3.167 218 E HA 0.177 4.526 4.350 -0.002 0.000 0.212 218 E C -0.324 176.279 176.600 0.005 0.000 1.143 218 E CA -0.631 55.771 56.400 0.003 0.000 1.002 218 E CB -0.285 29.417 29.700 0.003 0.000 1.315 218 E HN 0.144 nan 8.360 nan 0.000 0.422 219 N N 0.000 118.704 118.700 0.007 0.000 1.763 219 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 219 N CA 0.000 53.056 53.050 0.010 0.000 0.885 219 N CB 0.000 38.495 38.487 0.013 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667