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 2wcv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSLQAPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 L N 0.324 121.553 121.223 0.009 0.000 2.322 2 L HA 0.693 5.036 4.340 0.005 0.000 0.252 2 L C -0.707 176.168 176.870 0.007 0.000 1.055 2 L CA -1.092 53.753 54.840 0.008 0.000 0.849 2 L CB 2.641 44.706 42.059 0.010 0.000 1.446 2 L HN 0.704 nan 8.230 nan 0.000 0.416 3 K N -0.599 119.804 120.400 0.006 0.000 2.090 3 K HA 0.556 4.879 4.320 0.005 0.000 0.249 3 K C 0.144 176.747 176.600 0.005 0.000 0.995 3 K CA -0.062 56.228 56.287 0.005 0.000 0.914 3 K CB 1.337 33.840 32.500 0.004 0.000 1.057 3 K HN 0.769 nan 8.250 nan 0.000 0.462 4 T N -0.232 114.324 114.554 0.004 0.000 12.380 4 T HA -0.243 4.110 4.350 0.005 0.000 0.415 4 T C 0.453 175.156 174.700 0.006 0.000 1.471 4 T CA 1.470 63.572 62.100 0.004 0.000 2.420 4 T CB -1.142 67.728 68.868 0.004 0.000 2.818 4 T HN 0.555 nan 8.240 nan 0.000 0.798 5 I N 2.318 122.893 120.570 0.008 0.000 2.365 5 I HA 0.394 4.566 4.170 0.005 0.000 0.291 5 I C 0.810 176.932 176.117 0.009 0.000 1.004 5 I CA -0.393 60.913 61.300 0.010 0.000 1.311 5 I CB 1.525 39.534 38.000 0.015 0.000 1.401 5 I HN 0.318 nan 8.210 nan 0.000 0.491 6 S N 8.523 124.227 115.700 0.007 0.000 2.544 6 S HA 0.100 4.573 4.470 0.005 0.000 0.290 6 S C -1.084 173.520 174.600 0.007 0.000 1.276 6 S CA -0.956 57.246 58.200 0.003 0.000 1.075 6 S CB 0.540 63.737 63.200 -0.004 0.000 0.849 6 S HN 0.496 nan 8.310 nan 0.000 0.494 7 P HA -0.000 nan 4.420 nan 0.000 0.242 7 P C 1.004 178.310 177.300 0.010 0.000 1.197 7 P CA 0.240 63.346 63.100 0.009 0.000 0.765 7 P CB 0.105 31.809 31.700 0.007 0.000 0.936 8 L N -0.559 120.668 121.223 0.008 0.000 2.395 8 L HA 0.062 4.404 4.340 0.005 0.000 0.218 8 L C 1.440 178.323 176.870 0.021 0.000 1.130 8 L CA 0.738 55.584 54.840 0.009 0.000 0.826 8 L CB -0.628 41.430 42.059 -0.001 0.000 0.941 8 L HN -0.089 nan 8.230 nan 0.000 0.451 9 I N 0.090 120.674 120.570 0.024 0.000 2.322 9 I HA 0.081 4.254 4.170 0.005 0.000 0.292 9 I C 0.777 176.913 176.117 0.033 0.000 1.060 9 I CA -0.406 60.916 61.300 0.037 0.000 1.309 9 I CB 0.591 38.615 38.000 0.039 0.000 1.415 9 I HN 0.111 nan 8.210 nan 0.000 0.492 10 S N 7.926 123.646 115.700 0.034 0.000 2.579 10 S HA 0.203 4.675 4.470 0.005 0.000 0.275 10 S C -1.334 173.283 174.600 0.029 0.000 1.345 10 S CA -1.032 57.184 58.200 0.028 0.000 1.031 10 S CB 0.731 63.947 63.200 0.027 0.000 0.892 10 S HN 0.459 nan 8.310 nan 0.000 0.529 11 P HA -0.176 nan 4.420 nan 0.000 0.216 11 P C 1.250 178.568 177.300 0.031 0.000 1.150 11 P CA 1.566 64.682 63.100 0.026 0.000 0.843 11 P CB 0.071 31.784 31.700 0.022 0.000 0.787 12 E N -0.163 120.056 120.200 0.031 0.000 2.106 12 E HA -0.149 4.204 4.350 0.005 0.000 0.192 12 E C 1.916 178.542 176.600 0.043 0.000 0.984 12 E CA 0.583 57.005 56.400 0.036 0.000 0.806 12 E CB -1.083 28.636 29.700 0.031 0.000 0.750 12 E HN 0.041 nan 8.360 nan 0.000 0.458 13 L N 0.068 121.313 121.223 0.037 0.000 2.093 13 L HA -0.016 4.326 4.340 0.005 0.000 0.208 13 L C 2.087 178.988 176.870 0.051 0.000 1.085 13 L CA 1.392 56.255 54.840 0.039 0.000 0.755 13 L CB -0.724 41.358 42.059 0.039 0.000 0.904 13 L HN 0.348 nan 8.230 nan 0.000 0.435 14 L N 0.083 121.335 121.223 0.048 0.000 2.017 14 L HA -0.225 4.117 4.340 0.005 0.000 0.208 14 L C 2.593 179.491 176.870 0.047 0.000 1.073 14 L CA 2.234 57.103 54.840 0.048 0.000 0.745 14 L CB -0.932 41.150 42.059 0.038 0.000 0.894 14 L HN 0.435 nan 8.230 nan 0.000 0.432 15 K N -1.022 119.406 120.400 0.047 0.000 2.032 15 K HA -0.159 4.164 4.320 0.005 0.000 0.209 15 K C 1.915 178.555 176.600 0.066 0.000 1.048 15 K CA 2.000 58.318 56.287 0.052 0.000 0.927 15 K CB -0.217 32.317 32.500 0.055 0.000 0.712 15 K HN 0.285 nan 8.250 nan 0.000 0.441 16 V N 1.945 121.911 119.914 0.088 0.000 2.287 16 V HA -0.273 3.850 4.120 0.005 0.000 0.248 16 V C 2.388 178.471 176.094 -0.019 0.000 1.053 16 V CA 1.774 64.149 62.300 0.125 0.000 1.027 16 V CB -0.379 31.541 31.823 0.161 0.000 0.646 16 V HN 0.340 nan 8.190 nan 0.000 0.447 17 L N 0.045 121.283 121.223 0.024 0.000 2.042 17 L HA -0.208 4.135 4.340 0.005 0.000 0.210 17 L C 2.637 179.510 176.870 0.006 0.000 1.076 17 L CA 1.745 56.626 54.840 0.068 0.000 0.749 17 L CB -0.768 41.377 42.059 0.143 0.000 0.893 17 L HN 0.381 nan 8.230 nan 0.000 0.432 18 A N -0.487 122.329 122.820 -0.006 0.000 1.968 18 A HA -0.148 4.175 4.320 0.005 0.000 0.217 18 A C 2.135 179.679 177.584 -0.067 0.000 1.169 18 A CA 1.161 53.182 52.037 -0.027 0.000 0.638 18 A CB -0.277 18.722 19.000 -0.000 0.000 0.812 18 A HN 0.446 nan 8.150 nan 0.000 0.446 19 E N -0.539 119.615 120.200 -0.078 0.000 2.285 19 E HA 0.025 4.378 4.350 0.005 0.000 0.194 19 E C 0.251 176.707 176.600 -0.241 0.000 0.997 19 E CA -0.072 56.289 56.400 -0.065 0.000 0.845 19 E CB -0.147 29.620 29.700 0.112 0.000 0.782 19 E HN 0.614 nan 8.360 nan 0.000 0.491 20 M N 0.884 120.177 119.600 -0.512 0.000 2.249 20 M HA 0.071 4.553 4.480 0.005 0.000 0.340 20 M C 0.672 176.807 176.300 -0.274 0.000 1.166 20 M CA 0.248 55.175 55.300 -0.620 0.000 1.115 20 M CB 0.619 32.901 32.600 -0.531 0.000 1.606 20 M HN -0.002 nan 8.290 nan 0.000 0.448 21 G N -0.077 108.615 108.800 -0.180 0.000 2.932 21 G HA2 0.282 4.245 3.960 0.005 0.000 0.283 21 G HA3 0.282 4.245 3.960 0.005 0.000 0.283 21 G C -1.301 173.563 174.900 -0.059 0.000 1.336 21 G CA -0.649 44.394 45.100 -0.096 0.000 1.056 21 G HN 0.838 nan 8.290 nan 0.000 0.522 22 H N -0.532 118.442 119.070 -0.159 0.000 3.070 22 H HA 0.294 4.852 4.556 0.004 0.000 0.313 22 H C 1.513 176.762 175.328 -0.131 0.000 0.997 22 H CA 1.091 57.032 56.048 -0.177 0.000 1.438 22 H CB 0.171 29.800 29.762 -0.221 0.000 1.455 22 H HN 0.995 nan 8.280 nan 0.000 0.575 23 G N 4.307 113.050 108.800 -0.095 0.000 2.258 23 G HA2 -0.265 3.697 3.960 0.005 0.000 0.233 23 G HA3 -0.265 3.697 3.960 0.005 0.000 0.233 23 G C 0.140 175.022 174.900 -0.029 0.000 1.006 23 G CA 0.130 45.132 45.100 -0.163 0.000 0.620 23 G HN 0.667 nan 8.290 nan 0.000 0.511 24 D N 1.885 122.285 120.400 -0.001 0.000 2.423 24 D HA 0.419 5.061 4.640 0.005 0.000 0.238 24 D C 0.589 176.951 176.300 0.104 0.000 1.142 24 D CA 0.704 54.742 54.000 0.063 0.000 0.884 24 D CB 0.599 41.396 40.800 -0.005 0.000 1.199 24 D HN 0.600 nan 8.370 nan 0.000 0.438 25 E N 0.680 120.963 120.200 0.137 0.000 2.238 25 E HA 0.606 4.959 4.350 0.005 0.000 0.267 25 E C -0.510 176.160 176.600 0.117 0.000 0.887 25 E CA -0.757 55.718 56.400 0.124 0.000 0.769 25 E CB 2.798 32.534 29.700 0.060 0.000 1.187 25 E HN 0.314 nan 8.360 nan 0.000 0.416 26 I N 2.847 123.457 120.570 0.066 0.000 2.647 26 I HA 0.438 4.611 4.170 0.005 0.000 0.295 26 I C -1.436 174.611 176.117 -0.117 0.000 1.078 26 I CA -0.823 60.449 61.300 -0.047 0.000 1.048 26 I CB 1.280 39.201 38.000 -0.131 0.000 1.239 26 I HN 0.514 nan 8.210 nan 0.000 0.421 27 I N 6.757 127.204 120.570 -0.206 0.000 2.412 27 I HA 0.324 4.497 4.170 0.005 0.000 0.296 27 I C -1.265 174.633 176.117 -0.366 0.000 0.987 27 I CA -0.504 60.693 61.300 -0.171 0.000 1.180 27 I CB 1.496 39.418 38.000 -0.129 0.000 1.340 27 I HN 0.398 nan 8.210 nan 0.000 0.455 28 F N 4.445 124.319 119.950 -0.126 0.000 2.366 28 F HA 0.298 4.828 4.527 0.004 0.000 0.366 28 F C 0.690 176.393 175.800 -0.162 0.000 1.096 28 F CA -0.502 57.409 58.000 -0.148 0.000 1.060 28 F CB 1.497 40.382 39.000 -0.191 0.000 1.282 28 F HN 0.405 nan 8.300 nan 0.000 0.450 29 S N 0.828 116.472 115.700 -0.093 0.000 2.722 29 S HA 0.630 5.103 4.470 0.005 0.000 0.292 29 S C -0.527 174.055 174.600 -0.031 0.000 1.135 29 S CA -0.978 57.112 58.200 -0.184 0.000 1.003 29 S CB 1.515 64.443 63.200 -0.453 0.000 1.067 29 S HN 0.502 nan 8.310 nan 0.000 0.546 30 D N 0.148 120.546 120.400 -0.003 0.000 2.411 30 D HA 0.516 5.158 4.640 0.005 0.000 0.251 30 D C 1.177 177.457 176.300 -0.033 0.000 1.201 30 D CA -0.353 53.657 54.000 0.017 0.000 0.996 30 D CB 0.216 41.056 40.800 0.067 0.000 1.101 30 D HN 0.589 nan 8.370 nan 0.000 0.504 31 A N -0.638 122.062 122.820 -0.201 0.000 2.178 31 A HA -0.159 4.164 4.320 0.005 0.000 0.218 31 A C 1.237 178.623 177.584 -0.329 0.000 1.157 31 A CA 1.220 53.083 52.037 -0.289 0.000 0.689 31 A CB -1.059 17.713 19.000 -0.380 0.000 0.787 31 A HN 0.699 nan 8.150 nan 0.000 0.465 32 H N -3.333 115.785 119.070 0.080 0.000 2.551 32 H HA 0.303 4.860 4.556 0.002 0.000 0.271 32 H C 0.081 175.475 175.328 0.110 0.000 0.984 32 H CA -0.375 55.710 56.048 0.063 0.000 1.164 32 H CB 0.083 29.848 29.762 0.005 0.000 1.437 32 H HN 0.459 nan 8.280 nan 0.000 0.550 33 F N 4.477 124.461 119.950 0.057 0.000 2.484 33 F HA 0.170 4.699 4.527 0.003 0.000 0.360 33 F C -1.687 174.135 175.800 0.037 0.000 1.101 33 F CA -3.133 54.909 58.000 0.070 0.000 1.251 33 F CB 0.973 40.018 39.000 0.074 0.000 1.132 33 F HN -0.036 nan 8.300 nan 0.000 0.570 34 P HA 0.121 nan 4.420 nan 0.000 0.225 34 P C 0.202 177.274 177.300 -0.380 0.000 1.768 34 P CA 0.344 63.192 63.100 -0.419 0.000 0.943 34 P CB -0.003 31.368 31.700 -0.547 0.000 1.936 35 A N 1.193 123.962 122.820 -0.085 0.000 1.927 35 A HA -0.237 4.086 4.320 0.005 0.000 0.220 35 A C 1.926 179.422 177.584 -0.147 0.000 1.185 35 A CA 1.468 53.526 52.037 0.035 0.000 0.639 35 A CB -1.427 17.574 19.000 0.001 0.000 0.820 35 A HN 0.424 nan 8.150 nan 0.000 0.451 36 H N -0.256 118.811 119.070 -0.006 0.000 2.547 36 H HA 0.008 4.566 4.556 0.004 0.000 0.272 36 H C 2.166 177.468 175.328 -0.043 0.000 0.989 36 H CA 1.326 57.363 56.048 -0.018 0.000 1.214 36 H CB 0.019 29.770 29.762 -0.019 0.000 1.389 36 H HN 0.710 nan 8.280 nan 0.000 0.577 37 S N -0.488 115.214 115.700 0.004 0.000 2.535 37 S HA 0.029 4.501 4.470 0.005 0.000 0.214 37 S C 1.930 176.494 174.600 -0.059 0.000 0.980 37 S CA -0.188 57.989 58.200 -0.038 0.000 0.907 37 S CB 0.142 63.291 63.200 -0.085 0.000 0.790 37 S HN 0.031 nan 8.310 nan 0.000 0.510 38 M N 1.576 121.138 119.600 -0.063 0.000 2.117 38 M HA 0.141 4.624 4.480 0.005 0.000 0.262 38 M C 2.135 178.434 176.300 -0.001 0.000 1.065 38 M CA 1.931 57.217 55.300 -0.024 0.000 1.114 38 M CB -1.693 30.935 32.600 0.046 0.000 1.361 38 M HN 0.673 nan 8.290 nan 0.000 0.408 39 G N -0.842 107.956 108.800 -0.004 0.000 3.180 39 G HA2 -0.094 3.869 3.960 0.005 0.000 0.197 39 G HA3 -0.094 3.869 3.960 0.005 0.000 0.197 39 G C -1.943 172.944 174.900 -0.022 0.000 1.149 39 G CA -0.258 44.836 45.100 -0.010 0.000 0.847 39 G HN 0.421 nan 8.290 nan 0.000 0.469 40 P HA 0.360 nan 4.420 nan 0.000 0.274 40 P C -0.030 177.238 177.300 -0.053 0.000 1.256 40 P CA -0.257 62.810 63.100 -0.056 0.000 0.795 40 P CB 0.271 31.941 31.700 -0.050 0.000 1.038 41 Q N -0.291 119.465 119.800 -0.075 0.000 2.349 41 Q HA 0.269 4.612 4.340 0.005 0.000 0.287 41 Q C -0.776 175.195 176.000 -0.049 0.000 1.044 41 Q CA -0.386 55.387 55.803 -0.050 0.000 0.918 41 Q CB 0.123 28.827 28.738 -0.058 0.000 1.242 41 Q HN 0.132 nan 8.270 nan 0.000 0.405 42 V N 4.402 124.291 119.914 -0.043 0.000 2.513 42 V HA 0.473 4.596 4.120 0.005 0.000 0.299 42 V C -0.157 175.915 176.094 -0.036 0.000 1.035 42 V CA -0.777 61.467 62.300 -0.092 0.000 0.889 42 V CB 1.620 33.285 31.823 -0.264 0.000 0.988 42 V HN 0.731 nan 8.190 nan 0.000 0.440 43 I N 5.179 125.716 120.570 -0.056 0.000 2.418 43 I HA 0.492 4.664 4.170 0.005 0.000 0.287 43 I C -0.103 176.004 176.117 -0.016 0.000 1.008 43 I CA -0.798 60.489 61.300 -0.022 0.000 1.104 43 I CB 1.537 39.516 38.000 -0.034 0.000 1.264 43 I HN 0.435 nan 8.210 nan 0.000 0.438 44 R N 4.876 125.391 120.500 0.024 0.000 2.438 44 R HA 0.526 4.869 4.340 0.005 0.000 0.287 44 R C 0.023 176.339 176.300 0.025 0.000 1.077 44 R CA -0.342 55.780 56.100 0.037 0.000 1.034 44 R CB 1.120 31.458 30.300 0.064 0.000 0.993 44 R HN 0.752 nan 8.270 nan 0.000 0.459 45 A N 3.094 125.929 122.820 0.024 0.000 2.992 45 A HA 0.157 4.480 4.320 0.005 0.000 0.263 45 A C -0.425 177.174 177.584 0.025 0.000 0.928 45 A CA -0.620 51.434 52.037 0.028 0.000 1.061 45 A CB 0.150 19.175 19.000 0.042 0.000 1.173 45 A HN 0.568 nan 8.150 nan 0.000 0.482 46 D N 0.270 120.684 120.400 0.023 0.000 2.472 46 D HA 0.318 4.961 4.640 0.005 0.000 0.237 46 D C 1.438 177.746 176.300 0.013 0.000 1.141 46 D CA 2.269 56.278 54.000 0.016 0.000 0.875 46 D CB 0.980 41.790 40.800 0.017 0.000 1.192 46 D HN 0.790 nan 8.370 nan 0.000 0.450 47 G N 1.409 110.214 108.800 0.009 0.000 2.320 47 G HA2 -0.281 3.681 3.960 0.005 0.000 0.242 47 G HA3 -0.281 3.681 3.960 0.005 0.000 0.242 47 G C 0.437 175.343 174.900 0.011 0.000 1.033 47 G CA 0.008 45.113 45.100 0.010 0.000 0.620 47 G HN 0.465 nan 8.290 nan 0.000 0.517 48 L N 0.957 122.188 121.223 0.014 0.000 2.375 48 L HA 0.622 4.965 4.340 0.005 0.000 0.271 48 L C 0.636 177.515 176.870 0.015 0.000 1.107 48 L CA -1.180 53.668 54.840 0.013 0.000 0.806 48 L CB 0.912 42.981 42.059 0.015 0.000 1.146 48 L HN 0.055 nan 8.230 nan 0.000 0.447 49 L N 1.731 122.961 121.223 0.011 0.000 2.399 49 L HA 0.164 4.507 4.340 0.005 0.000 0.266 49 L C 1.067 177.927 176.870 -0.016 0.000 1.114 49 L CA 0.339 55.191 54.840 0.021 0.000 0.804 49 L CB 1.491 43.570 42.059 0.034 0.000 1.146 49 L HN 0.336 nan 8.230 nan 0.000 0.451 50 V N 0.910 120.812 119.914 -0.020 0.000 2.343 50 V HA -0.237 3.886 4.120 0.005 0.000 0.247 50 V C 2.165 178.050 176.094 -0.349 0.000 1.051 50 V CA 1.961 64.145 62.300 -0.193 0.000 1.036 50 V CB -0.558 31.075 31.823 -0.316 0.000 0.654 50 V HN 1.056 nan 8.190 nan 0.000 0.451 51 S N -0.462 115.117 115.700 -0.203 0.000 2.419 51 S HA -0.230 4.243 4.470 0.005 0.000 0.233 51 S C 1.593 176.111 174.600 -0.136 0.000 1.016 51 S CA 1.499 59.607 58.200 -0.154 0.000 0.974 51 S CB -0.462 62.786 63.200 0.080 0.000 0.786 51 S HN 0.603 nan 8.310 nan 0.000 0.492 52 D N 1.892 122.233 120.400 -0.099 0.000 2.097 52 D HA 0.050 4.692 4.640 0.005 0.000 0.197 52 D C 1.969 178.196 176.300 -0.122 0.000 0.984 52 D CA 0.972 54.925 54.000 -0.078 0.000 0.826 52 D CB -0.345 40.431 40.800 -0.039 0.000 0.973 52 D HN 0.384 nan 8.370 nan 0.000 0.460 53 L N 0.392 121.513 121.223 -0.170 0.000 2.156 53 L HA -0.071 4.272 4.340 0.005 0.000 0.208 53 L C 2.522 179.148 176.870 -0.407 0.000 1.095 53 L CA 0.391 55.099 54.840 -0.220 0.000 0.770 53 L CB -0.195 41.774 42.059 -0.150 0.000 0.914 53 L HN 0.012 nan 8.230 nan 0.000 0.439 54 L N -0.639 120.277 121.223 -0.512 0.000 2.056 54 L HA -0.245 4.098 4.340 0.005 0.000 0.207 54 L C 2.673 179.371 176.870 -0.286 0.000 1.078 54 L CA 1.344 55.871 54.840 -0.521 0.000 0.749 54 L CB -0.532 41.229 42.059 -0.497 0.000 0.901 54 L HN 0.365 nan 8.230 nan 0.000 0.433 55 Q N 0.256 119.937 119.800 -0.197 0.000 2.124 55 Q HA -0.225 4.118 4.340 0.005 0.000 0.202 55 Q C 2.264 178.207 176.000 -0.094 0.000 0.977 55 Q CA 1.802 57.536 55.803 -0.115 0.000 0.850 55 Q CB -0.061 28.630 28.738 -0.079 0.000 0.901 55 Q HN 0.496 nan 8.270 nan 0.000 0.429 56 A N 1.135 123.892 122.820 -0.104 0.000 1.902 56 A HA -0.147 4.176 4.320 0.005 0.000 0.217 56 A C 1.978 179.530 177.584 -0.053 0.000 1.181 56 A CA 1.558 53.556 52.037 -0.065 0.000 0.623 56 A CB -0.731 18.237 19.000 -0.053 0.000 0.818 56 A HN 0.692 nan 8.150 nan 0.000 0.443 57 I N -3.946 116.566 120.570 -0.096 0.000 3.228 57 I HA 0.132 4.305 4.170 0.005 0.000 0.279 57 I C 1.949 178.063 176.117 -0.004 0.000 1.221 57 I CA 0.451 61.722 61.300 -0.049 0.000 1.458 57 I CB -0.080 37.861 38.000 -0.099 0.000 1.105 57 I HN 0.089 nan 8.210 nan 0.000 0.445 58 I N 3.085 123.626 120.570 -0.049 0.000 2.248 58 I HA -0.113 4.059 4.170 0.005 0.000 0.248 58 I C -0.665 175.481 176.117 0.049 0.000 1.107 58 I CA 1.749 63.053 61.300 0.008 0.000 1.373 58 I CB -1.042 36.938 38.000 -0.032 0.000 1.055 58 I HN 0.188 nan 8.210 nan 0.000 0.418 59 P HA -0.077 nan 4.420 nan 0.000 0.223 59 P C 1.221 178.545 177.300 0.040 0.000 1.151 59 P CA 1.070 64.185 63.100 0.026 0.000 0.787 59 P CB 0.124 31.831 31.700 0.012 0.000 0.788 60 L N -3.744 117.521 121.223 0.071 0.000 2.638 60 L HA 0.264 4.607 4.340 0.005 0.000 0.232 60 L C 0.467 177.410 176.870 0.120 0.000 1.099 60 L CA 0.175 55.061 54.840 0.077 0.000 0.883 60 L CB -0.730 41.378 42.059 0.082 0.000 1.136 60 L HN -0.106 nan 8.230 nan 0.000 0.492 61 F N 1.200 121.137 119.950 -0.021 0.000 2.325 61 F HA 0.446 4.976 4.527 0.006 0.000 0.369 61 F C 0.629 176.419 175.800 -0.017 0.000 1.095 61 F CA -1.042 56.948 58.000 -0.018 0.000 1.082 61 F CB 0.755 39.751 39.000 -0.007 0.000 1.289 61 F HN -0.109 nan 8.300 nan 0.000 0.462 62 E N 5.306 125.384 120.200 -0.203 0.000 2.344 62 E HA 0.256 4.609 4.350 0.005 0.000 0.270 62 E C -0.981 175.537 176.600 -0.137 0.000 1.021 62 E CA -0.052 56.269 56.400 -0.131 0.000 0.887 62 E CB 0.635 30.233 29.700 -0.170 0.000 0.997 62 E HN 0.656 nan 8.360 nan 0.000 0.429 63 L N 3.271 124.519 121.223 0.042 0.000 2.395 63 L HA 0.224 4.567 4.340 0.005 0.000 0.269 63 L C 0.583 177.492 176.870 0.064 0.000 1.133 63 L CA -0.665 54.244 54.840 0.116 0.000 0.812 63 L CB 0.705 42.849 42.059 0.142 0.000 1.125 63 L HN 0.603 nan 8.230 nan 0.000 0.452 64 D N 0.625 121.092 120.400 0.113 0.000 2.424 64 D HA -0.001 4.642 4.640 0.005 0.000 0.244 64 D C 0.645 177.051 176.300 0.175 0.000 1.134 64 D CA 0.163 54.259 54.000 0.161 0.000 0.881 64 D CB 1.225 42.150 40.800 0.208 0.000 1.191 64 D HN 0.554 nan 8.370 nan 0.000 0.445 65 S N 2.558 118.402 115.700 0.239 0.000 2.559 65 S HA 0.027 4.500 4.470 0.005 0.000 0.226 65 S C 0.962 175.691 174.600 0.215 0.000 1.000 65 S CA -0.341 57.968 58.200 0.181 0.000 0.948 65 S CB -0.133 63.131 63.200 0.107 0.000 0.870 65 S HN 0.447 nan 8.310 nan 0.000 0.497 66 Y N 2.501 122.874 120.300 0.122 0.000 2.466 66 Y HA 0.687 5.240 4.550 0.004 0.000 0.272 66 Y C 1.023 176.965 175.900 0.069 0.000 1.169 66 Y CA -0.413 57.754 58.100 0.112 0.000 1.285 66 Y CB 0.281 38.850 38.460 0.182 0.000 1.078 66 Y HN 0.560 nan 8.280 nan 0.000 0.523 67 A N -0.400 122.544 122.820 0.207 0.000 2.583 67 A HA 0.463 4.785 4.320 0.005 0.000 0.292 67 A C -2.889 174.758 177.584 0.105 0.000 1.045 67 A CA -1.414 50.698 52.037 0.125 0.000 0.672 67 A CB 0.391 19.457 19.000 0.109 0.000 1.283 67 A HN -0.161 nan 8.150 nan 0.000 0.419 68 P HA 0.110 nan 4.420 nan 0.000 0.257 68 P C -2.094 175.258 177.300 0.087 0.000 1.189 68 P CA -0.209 62.936 63.100 0.075 0.000 0.780 68 P CB 0.400 32.137 31.700 0.062 0.000 0.772 69 P HA 0.094 nan 4.420 nan 0.000 0.251 69 P C 0.049 177.419 177.300 0.116 0.000 1.223 69 P CA 0.598 63.770 63.100 0.120 0.000 0.796 69 P CB 0.741 32.522 31.700 0.136 0.000 1.068 70 L N 0.253 121.536 121.223 0.099 0.000 2.376 70 L HA 0.497 4.840 4.340 0.005 0.000 0.275 70 L C -0.701 176.236 176.870 0.111 0.000 0.987 70 L CA -0.919 53.981 54.840 0.101 0.000 0.828 70 L CB 2.690 44.803 42.059 0.089 0.000 1.249 70 L HN -0.371 nan 8.230 nan 0.000 0.409 71 V N 3.948 123.947 119.914 0.141 0.000 2.686 71 V HA 0.540 4.663 4.120 0.005 0.000 0.306 71 V C -0.076 176.216 176.094 0.330 0.000 1.065 71 V CA -0.359 62.054 62.300 0.188 0.000 0.894 71 V CB 2.100 34.004 31.823 0.135 0.000 1.004 71 V HN 0.751 nan 8.190 nan 0.000 0.424 72 M N 3.380 123.151 119.600 0.285 0.000 2.819 72 M HA 0.634 5.117 4.480 0.005 0.000 0.300 72 M C -0.527 175.856 176.300 0.138 0.000 1.237 72 M CA -0.743 54.695 55.300 0.231 0.000 0.813 72 M CB 2.261 34.937 32.600 0.126 0.000 1.755 72 M HN 0.582 nan 8.290 nan 0.000 0.484 73 M N 1.248 120.779 119.600 -0.114 0.000 2.209 73 M HA 0.549 5.032 4.480 0.005 0.000 0.355 73 M C -0.583 175.696 176.300 -0.035 0.000 1.171 73 M CA -0.499 54.720 55.300 -0.136 0.000 1.069 73 M CB 1.291 33.675 32.600 -0.360 0.000 1.622 73 M HN 0.786 nan 8.290 nan 0.000 0.459 74 A N 3.737 126.527 122.820 -0.051 0.000 2.386 74 A HA 0.629 4.952 4.320 0.005 0.000 0.248 74 A C 0.017 177.416 177.584 -0.307 0.000 1.082 74 A CA -0.251 51.702 52.037 -0.139 0.000 0.789 74 A CB 0.114 19.068 19.000 -0.076 0.000 1.025 74 A HN 0.977 nan 8.150 nan 0.000 0.490 75 A N 1.437 123.933 122.820 -0.539 0.000 2.425 75 A HA 0.501 4.824 4.320 0.005 0.000 0.249 75 A C 0.320 177.713 177.584 -0.319 0.000 1.084 75 A CA -0.298 51.203 52.037 -0.894 0.000 0.781 75 A CB -0.100 18.466 19.000 -0.723 0.000 1.019 75 A HN 0.993 nan 8.150 nan 0.000 0.490 76 V N 2.605 122.462 119.914 -0.095 0.000 2.881 76 V HA 0.045 4.168 4.120 0.005 0.000 0.303 76 V C 0.767 176.853 176.094 -0.013 0.000 1.070 76 V CA -0.409 61.897 62.300 0.011 0.000 1.074 76 V CB 0.810 32.688 31.823 0.091 0.000 1.012 76 V HN 0.984 nan 8.190 nan 0.000 0.482 77 E N 2.570 122.770 120.200 -0.000 0.000 2.652 77 E HA 0.206 4.559 4.350 0.005 0.000 0.255 77 E C 1.166 177.770 176.600 0.007 0.000 0.952 77 E CA 0.940 57.339 56.400 -0.001 0.000 0.947 77 E CB 0.013 29.722 29.700 0.015 0.000 0.912 77 E HN 1.049 nan 8.360 nan 0.000 0.489 78 G N 3.380 112.177 108.800 -0.006 0.000 2.284 78 G HA2 -0.192 3.771 3.960 0.005 0.000 0.216 78 G HA3 -0.192 3.771 3.960 0.005 0.000 0.216 78 G C 0.026 174.926 174.900 -0.001 0.000 1.009 78 G CA -0.024 45.077 45.100 0.002 0.000 0.625 78 G HN 0.551 nan 8.290 nan 0.000 0.501 79 D N 0.361 120.757 120.400 -0.008 0.000 2.385 79 D HA 0.748 5.390 4.640 0.005 0.000 0.254 79 D C -0.078 176.164 176.300 -0.097 0.000 1.053 79 D CA 0.323 54.317 54.000 -0.010 0.000 0.992 79 D CB 1.509 42.361 40.800 0.086 0.000 1.145 79 D HN 0.089 nan 8.370 nan 0.000 0.523 80 T N 0.317 114.808 114.554 -0.106 0.000 3.032 80 T HA 0.338 4.691 4.350 0.005 0.000 0.312 80 T C -0.101 174.508 174.700 -0.152 0.000 1.078 80 T CA -0.641 61.373 62.100 -0.143 0.000 1.028 80 T CB 0.939 69.760 68.868 -0.080 0.000 1.091 80 T HN 0.100 nan 8.240 nan 0.000 0.457 81 L N 2.405 123.500 121.223 -0.214 0.000 2.461 81 L HA 0.306 4.649 4.340 0.005 0.000 0.272 81 L C 0.634 177.453 176.870 -0.086 0.000 1.197 81 L CA -0.435 54.306 54.840 -0.165 0.000 0.836 81 L CB 0.309 42.252 42.059 -0.194 0.000 1.105 81 L HN 0.593 nan 8.230 nan 0.000 0.477 82 D N 4.384 124.751 120.400 -0.056 0.000 2.411 82 D HA 0.143 4.785 4.640 0.005 0.000 0.225 82 D C -1.392 174.859 176.300 -0.081 0.000 1.156 82 D CA -2.136 51.832 54.000 -0.053 0.000 0.874 82 D CB 1.385 42.163 40.800 -0.036 0.000 1.034 82 D HN 0.243 nan 8.370 nan 0.000 0.502 83 P HA -0.217 nan 4.420 nan 0.000 0.220 83 P C 0.930 178.179 177.300 -0.086 0.000 1.144 83 P CA 0.995 64.048 63.100 -0.078 0.000 0.800 83 P CB 0.374 32.040 31.700 -0.056 0.000 0.772 84 E N 0.331 120.484 120.200 -0.078 0.000 2.204 84 E HA -0.097 4.256 4.350 0.005 0.000 0.194 84 E C 1.757 178.283 176.600 -0.122 0.000 0.989 84 E CA 0.901 57.257 56.400 -0.073 0.000 0.824 84 E CB -1.252 28.419 29.700 -0.048 0.000 0.756 84 E HN 0.014 nan 8.360 nan 0.000 0.477 85 V N 1.237 121.035 119.914 -0.193 0.000 2.261 85 V HA -0.269 3.854 4.120 0.005 0.000 0.246 85 V C 2.550 178.309 176.094 -0.559 0.000 1.047 85 V CA 2.253 64.314 62.300 -0.398 0.000 1.015 85 V CB -0.739 30.821 31.823 -0.438 0.000 0.642 85 V HN 0.441 nan 8.190 nan 0.000 0.446 86 E N 0.259 120.243 120.200 -0.359 0.000 2.110 86 E HA -0.272 4.080 4.350 0.005 0.000 0.193 86 E C 2.429 178.977 176.600 -0.085 0.000 0.988 86 E CA 1.360 57.627 56.400 -0.221 0.000 0.804 86 E CB -0.111 29.519 29.700 -0.117 0.000 0.745 86 E HN 0.481 nan 8.360 nan 0.000 0.458 87 R N 0.511 120.965 120.500 -0.076 0.000 2.070 87 R HA -0.153 4.190 4.340 0.005 0.000 0.233 87 R C 2.469 178.779 176.300 0.016 0.000 1.137 87 R CA 1.595 57.681 56.100 -0.023 0.000 0.945 87 R CB -0.168 30.116 30.300 -0.026 0.000 0.845 87 R HN 0.090 nan 8.270 nan 0.000 0.430 88 R N -0.760 119.750 120.500 0.015 0.000 2.096 88 R HA -0.192 4.151 4.340 0.005 0.000 0.240 88 R C 2.319 178.742 176.300 0.204 0.000 1.139 88 R CA 1.999 58.154 56.100 0.092 0.000 0.952 88 R CB -0.460 29.905 30.300 0.109 0.000 0.854 88 R HN 0.323 nan 8.270 nan 0.000 0.436 89 Y N 0.403 120.683 120.300 -0.033 0.000 2.145 89 Y HA -0.162 4.390 4.550 0.004 0.000 0.286 89 Y C 2.403 178.279 175.900 -0.041 0.000 1.145 89 Y CA 0.977 59.050 58.100 -0.046 0.000 1.148 89 Y CB -0.658 37.781 38.460 -0.037 0.000 0.981 89 Y HN 0.015 nan 8.280 nan 0.000 0.507 90 R N -0.008 120.582 120.500 0.149 0.000 2.091 90 R HA -0.178 4.165 4.340 0.005 0.000 0.238 90 R C 1.875 178.201 176.300 0.043 0.000 1.136 90 R CA 1.469 57.613 56.100 0.072 0.000 0.959 90 R CB -0.228 30.100 30.300 0.046 0.000 0.856 90 R HN 0.357 nan 8.270 nan 0.000 0.437 91 N N 0.437 119.161 118.700 0.041 0.000 2.188 91 N HA -0.102 4.641 4.740 0.005 0.000 0.184 91 N C 1.588 177.103 175.510 0.008 0.000 1.018 91 N CA 1.386 54.448 53.050 0.021 0.000 0.858 91 N CB -0.318 38.181 38.487 0.020 0.000 0.989 91 N HN 0.203 nan 8.380 nan 0.000 0.426 92 A N 1.028 123.851 122.820 0.004 0.000 1.898 92 A HA -0.011 4.312 4.320 0.005 0.000 0.216 92 A C 2.223 179.778 177.584 -0.048 0.000 1.181 92 A CA 0.887 52.903 52.037 -0.035 0.000 0.620 92 A CB -0.674 18.282 19.000 -0.074 0.000 0.819 92 A HN 0.222 nan 8.150 nan 0.000 0.442 93 L N -0.350 120.851 121.223 -0.037 0.000 2.478 93 L HA -0.004 4.339 4.340 0.005 0.000 0.223 93 L C 1.438 178.305 176.870 -0.005 0.000 1.140 93 L CA 0.708 55.529 54.840 -0.032 0.000 0.842 93 L CB 0.031 42.078 42.059 -0.019 0.000 0.953 93 L HN 0.223 nan 8.230 nan 0.000 0.452 94 S N -0.433 115.267 115.700 0.001 0.000 2.582 94 S HA 0.232 4.704 4.470 0.005 0.000 0.234 94 S C 1.527 176.128 174.600 0.002 0.000 0.961 94 S CA -0.255 57.949 58.200 0.006 0.000 0.953 94 S CB 0.191 63.397 63.200 0.010 0.000 0.800 94 S HN 0.274 nan 8.310 nan 0.000 0.471 95 L N 0.630 121.850 121.223 -0.004 0.000 2.456 95 L HA -0.041 4.302 4.340 0.005 0.000 0.224 95 L C 2.083 178.952 176.870 -0.002 0.000 1.148 95 L CA 1.139 55.975 54.840 -0.005 0.000 0.825 95 L CB -0.190 41.862 42.059 -0.013 0.000 0.937 95 L HN 0.386 nan 8.230 nan 0.000 0.450 96 Q N -1.534 118.268 119.800 0.002 0.000 2.288 96 Q HA 0.426 4.769 4.340 0.005 0.000 0.256 96 Q C 0.066 176.070 176.000 0.005 0.000 0.835 96 Q CA 0.254 56.059 55.803 0.004 0.000 0.958 96 Q CB 1.596 30.338 28.738 0.006 0.000 1.125 96 Q HN 0.352 nan 8.270 nan 0.000 0.513 97 A N 1.479 124.303 122.820 0.007 0.000 2.583 97 A HA 0.471 4.793 4.320 0.005 0.000 0.292 97 A C -2.885 174.706 177.584 0.011 0.000 1.045 97 A CA -1.155 50.887 52.037 0.008 0.000 0.672 97 A CB 0.555 19.560 19.000 0.009 0.000 1.283 97 A HN -0.132 nan 8.150 nan 0.000 0.419 98 P HA 0.311 nan 4.420 nan 0.000 0.267 98 P C 0.462 177.774 177.300 0.019 0.000 1.209 98 P CA 0.232 63.340 63.100 0.013 0.000 0.763 98 P CB -0.190 31.516 31.700 0.011 0.000 0.816 99 C N 4.173 123.486 119.300 0.022 0.000 2.604 99 C HA 0.475 4.938 4.460 0.005 0.000 0.396 99 C C -1.929 173.081 174.990 0.033 0.000 1.282 99 C CA -1.739 57.297 59.018 0.031 0.000 2.292 99 C CB -0.794 26.965 27.740 0.032 0.000 2.633 99 C HN 0.428 nan 8.230 nan 0.000 0.620 100 P HA 0.179 nan 4.420 nan 0.000 0.270 100 P C -0.547 176.777 177.300 0.041 0.000 1.227 100 P CA 0.249 63.373 63.100 0.041 0.000 0.788 100 P CB 0.306 32.037 31.700 0.052 0.000 0.926 101 D N 0.050 120.472 120.400 0.037 0.000 2.443 101 D HA 0.096 4.738 4.640 0.005 0.000 0.239 101 D C 0.025 176.353 176.300 0.046 0.000 1.136 101 D CA 0.450 54.471 54.000 0.035 0.000 0.879 101 D CB -0.069 40.748 40.800 0.028 0.000 1.195 101 D HN 0.189 nan 8.370 nan 0.000 0.443 102 I N 2.800 123.399 120.570 0.048 0.000 2.312 102 I HA 0.197 4.370 4.170 0.005 0.000 0.291 102 I C 0.214 176.366 176.117 0.058 0.000 1.031 102 I CA -0.442 60.895 61.300 0.063 0.000 1.293 102 I CB 0.501 38.544 38.000 0.071 0.000 1.403 102 I HN 0.188 nan 8.210 nan 0.000 0.484 103 I N 6.803 127.415 120.570 0.070 0.000 2.499 103 I HA 0.338 4.511 4.170 0.005 0.000 0.296 103 I C 0.259 176.426 176.117 0.084 0.000 0.992 103 I CA -0.530 60.809 61.300 0.066 0.000 1.297 103 I CB 0.954 38.994 38.000 0.066 0.000 1.410 103 I HN 0.504 nan 8.210 nan 0.000 0.507 104 R N 6.529 127.067 120.500 0.064 0.000 2.437 104 R HA 0.615 4.957 4.340 0.005 0.000 0.310 104 R C -0.825 175.518 176.300 0.072 0.000 0.955 104 R CA -0.621 55.519 56.100 0.066 0.000 0.851 104 R CB 1.953 32.260 30.300 0.013 0.000 1.161 104 R HN 0.568 nan 8.270 nan 0.000 0.446 105 I N -0.943 119.699 120.570 0.119 0.000 2.910 105 I HA 0.502 4.675 4.170 0.005 0.000 0.310 105 I C -0.265 175.908 176.117 0.092 0.000 1.043 105 I CA -1.255 60.112 61.300 0.112 0.000 1.053 105 I CB 1.974 40.061 38.000 0.145 0.000 1.242 105 I HN 0.405 nan 8.210 nan 0.000 0.452 106 N N 2.439 121.180 118.700 0.069 0.000 2.395 106 N HA 0.002 4.744 4.740 0.005 0.000 0.246 106 N C 1.154 176.654 175.510 -0.016 0.000 1.246 106 N CA 0.126 53.195 53.050 0.031 0.000 0.879 106 N CB 0.936 39.465 38.487 0.069 0.000 1.098 106 N HN 0.772 nan 8.380 nan 0.000 0.444 107 R N 2.090 122.485 120.500 -0.175 0.000 2.136 107 R HA -0.233 4.110 4.340 0.005 0.000 0.242 107 R C 1.276 177.189 176.300 -0.645 0.000 1.131 107 R CA 2.183 57.988 56.100 -0.491 0.000 0.937 107 R CB -0.442 29.454 30.300 -0.673 0.000 0.863 107 R HN 0.702 nan 8.270 nan 0.000 0.435 108 F N 0.306 120.181 119.950 -0.124 0.000 2.234 108 F HA 0.004 4.533 4.527 0.005 0.000 0.299 108 F C 2.506 178.359 175.800 0.087 0.000 1.087 108 F CA 0.972 58.989 58.000 0.028 0.000 1.340 108 F CB -0.649 38.414 39.000 0.105 0.000 1.031 108 F HN 0.215 nan 8.300 nan 0.000 0.500 109 A N -0.524 122.423 122.820 0.212 0.000 1.930 109 A HA -0.180 4.143 4.320 0.005 0.000 0.217 109 A C 2.123 179.811 177.584 0.172 0.000 1.175 109 A CA 1.096 53.239 52.037 0.176 0.000 0.627 109 A CB -1.303 17.778 19.000 0.136 0.000 0.815 109 A HN 0.363 nan 8.150 nan 0.000 0.443 110 F N -0.634 119.321 119.950 0.008 0.000 2.134 110 F HA -0.192 4.339 4.527 0.005 0.000 0.299 110 F C 2.203 178.125 175.800 0.202 0.000 1.097 110 F CA 1.825 59.853 58.000 0.047 0.000 1.264 110 F CB -0.310 38.668 39.000 -0.037 0.000 1.001 110 F HN 0.375 nan 8.300 nan 0.000 0.479 111 Y N -0.345 120.204 120.300 0.416 0.000 2.145 111 Y HA -0.293 4.259 4.550 0.004 0.000 0.286 111 Y C 2.525 178.528 175.900 0.172 0.000 1.145 111 Y CA 0.778 59.059 58.100 0.301 0.000 1.148 111 Y CB -0.501 38.095 38.460 0.226 0.000 0.981 111 Y HN 0.066 nan 8.280 nan 0.000 0.507 112 E N 1.210 121.599 120.200 0.315 0.000 2.097 112 E HA -0.246 4.107 4.350 0.005 0.000 0.196 112 E C 2.084 178.746 176.600 0.103 0.000 1.000 112 E CA 1.501 58.009 56.400 0.180 0.000 0.804 112 E CB -0.218 29.572 29.700 0.151 0.000 0.740 112 E HN 0.250 nan 8.360 nan 0.000 0.454 113 R N -0.740 119.792 120.500 0.055 0.000 2.115 113 R HA 0.030 4.373 4.340 0.005 0.000 0.226 113 R C 2.162 178.444 176.300 -0.030 0.000 1.100 113 R CA 1.096 57.177 56.100 -0.031 0.000 0.980 113 R CB -0.284 29.931 30.300 -0.143 0.000 0.875 113 R HN 0.244 nan 8.270 nan 0.000 0.445 114 A N 0.694 123.529 122.820 0.024 0.000 1.930 114 A HA -0.188 4.134 4.320 0.005 0.000 0.217 114 A C 1.915 179.554 177.584 0.092 0.000 1.175 114 A CA 1.195 53.290 52.037 0.098 0.000 0.627 114 A CB -0.350 18.870 19.000 0.368 0.000 0.815 114 A HN 0.454 nan 8.150 nan 0.000 0.443 115 Q N -0.372 119.483 119.800 0.091 0.000 2.234 115 Q HA -0.146 4.196 4.340 0.005 0.000 0.206 115 Q C 1.091 177.106 176.000 0.025 0.000 0.980 115 Q CA 1.515 57.350 55.803 0.054 0.000 0.869 115 Q CB -0.165 28.605 28.738 0.055 0.000 0.912 115 Q HN 0.644 nan 8.270 nan 0.000 0.436 116 K N -0.254 120.160 120.400 0.023 0.000 2.373 116 K HA 0.292 4.614 4.320 0.005 0.000 0.202 116 K C 0.112 176.721 176.600 0.015 0.000 1.025 116 K CA -0.239 56.054 56.287 0.010 0.000 1.115 116 K CB 0.910 33.417 32.500 0.012 0.000 0.858 116 K HN 0.035 nan 8.250 nan 0.000 0.525 117 A N 0.489 123.320 122.820 0.019 0.000 2.346 117 A HA 0.114 4.436 4.320 0.005 0.000 0.252 117 A C 0.555 178.178 177.584 0.065 0.000 1.089 117 A CA -0.236 51.826 52.037 0.043 0.000 0.797 117 A CB 0.051 19.064 19.000 0.022 0.000 1.047 117 A HN 0.315 nan 8.150 nan 0.000 0.494 118 F N 0.453 120.391 119.950 -0.021 0.000 2.293 118 F HA 0.368 4.897 4.527 0.004 0.000 0.297 118 F C 0.989 176.769 175.800 -0.033 0.000 1.089 118 F CA 1.421 59.412 58.000 -0.015 0.000 1.377 118 F CB 0.039 39.043 39.000 0.006 0.000 1.051 118 F HN 0.789 nan 8.300 nan 0.000 0.511 119 A N -0.478 122.437 122.820 0.159 0.000 2.566 119 A HA 0.613 4.936 4.320 0.005 0.000 0.290 119 A C -1.613 175.939 177.584 -0.053 0.000 1.071 119 A CA -0.628 51.434 52.037 0.041 0.000 0.658 119 A CB 0.611 19.679 19.000 0.114 0.000 1.285 119 A HN 0.022 nan 8.150 nan 0.000 0.427 120 I N 0.795 121.307 120.570 -0.097 0.000 2.534 120 I HA 0.427 4.600 4.170 0.005 0.000 0.288 120 I C -1.109 174.892 176.117 -0.193 0.000 1.077 120 I CA -0.881 60.335 61.300 -0.141 0.000 1.051 120 I CB 2.156 40.137 38.000 -0.031 0.000 1.234 120 I HN 0.318 nan 8.210 nan 0.000 0.425 121 V N 7.174 126.905 119.914 -0.306 0.000 2.311 121 V HA 0.368 4.491 4.120 0.005 0.000 0.275 121 V C -0.004 176.011 176.094 -0.132 0.000 1.022 121 V CA -0.491 61.658 62.300 -0.251 0.000 0.830 121 V CB 1.744 33.312 31.823 -0.425 0.000 1.012 121 V HN 0.538 nan 8.190 nan 0.000 0.452 122 I N 6.000 126.532 120.570 -0.064 0.000 2.325 122 I HA 0.491 4.664 4.170 0.005 0.000 0.291 122 I C 0.889 177.012 176.117 0.009 0.000 1.019 122 I CA 0.269 61.563 61.300 -0.010 0.000 1.302 122 I CB 1.297 39.308 38.000 0.018 0.000 1.401 122 I HN 0.820 nan 8.210 nan 0.000 0.485 123 T N 2.392 116.956 114.554 0.017 0.000 2.892 123 T HA 0.462 4.815 4.350 0.005 0.000 0.280 123 T C 0.923 175.621 174.700 -0.003 0.000 1.004 123 T CA -0.187 61.925 62.100 0.021 0.000 0.950 123 T CB 1.279 70.170 68.868 0.038 0.000 1.309 123 T HN 0.596 nan 8.240 nan 0.000 0.592 124 G N -0.422 108.378 108.800 0.000 0.000 3.233 124 G HA2 0.177 4.140 3.960 0.005 0.000 0.227 124 G HA3 0.177 4.140 3.960 0.005 0.000 0.227 124 G C 0.308 175.199 174.900 -0.016 0.000 1.175 124 G CA -0.331 44.760 45.100 -0.016 0.000 0.781 124 G HN 0.671 nan 8.290 nan 0.000 0.542 125 E N 0.722 120.924 120.200 0.003 0.000 2.406 125 E HA 0.088 4.441 4.350 0.005 0.000 0.258 125 E C 0.685 177.284 176.600 -0.001 0.000 1.043 125 E CA 0.122 56.545 56.400 0.038 0.000 0.929 125 E CB 0.802 30.560 29.700 0.097 0.000 0.969 125 E HN 0.335 nan 8.360 nan 0.000 0.462 126 R N 1.545 122.070 120.500 0.042 0.000 2.334 126 R HA 0.150 4.493 4.340 0.005 0.000 0.216 126 R C 0.658 177.136 176.300 0.296 0.000 0.905 126 R CA -0.110 56.066 56.100 0.126 0.000 1.064 126 R CB 0.604 30.967 30.300 0.104 0.000 1.046 126 R HN 0.321 nan 8.270 nan 0.000 0.508 127 A N 1.829 124.746 122.820 0.160 0.000 2.407 127 A HA 0.177 4.500 4.320 0.005 0.000 0.248 127 A C -0.069 177.589 177.584 0.123 0.000 1.082 127 A CA -0.164 51.941 52.037 0.113 0.000 0.785 127 A CB 0.379 19.413 19.000 0.057 0.000 1.020 127 A HN 0.110 nan 8.150 nan 0.000 0.489 128 K N 0.345 120.774 120.400 0.048 0.000 2.258 128 K HA 0.246 4.569 4.320 0.005 0.000 0.264 128 K C -0.902 175.714 176.600 0.027 0.000 1.007 128 K CA 0.144 56.388 56.287 -0.072 0.000 0.941 128 K CB 0.071 32.510 32.500 -0.101 0.000 0.966 128 K HN 0.620 nan 8.250 nan 0.000 0.480 129 Y N -1.141 119.149 120.300 -0.017 0.000 3.389 129 Y HA -0.220 4.333 4.550 0.006 0.000 0.213 129 Y C 1.074 176.937 175.900 -0.062 0.000 1.272 129 Y CA 0.435 58.489 58.100 -0.076 0.000 1.444 129 Y CB -1.923 36.474 38.460 -0.105 0.000 1.445 129 Y HN 0.947 nan 8.280 nan 0.000 0.583 130 G N -0.209 108.628 108.800 0.060 0.000 3.371 130 G HA2 0.062 4.025 3.960 0.005 0.000 0.248 130 G HA3 0.062 4.025 3.960 0.005 0.000 0.248 130 G C 0.370 175.390 174.900 0.200 0.000 1.161 130 G CA -0.325 44.859 45.100 0.142 0.000 0.796 130 G HN 0.264 nan 8.290 nan 0.000 0.539 131 N N 0.727 119.439 118.700 0.020 0.000 2.529 131 N HA 0.438 5.180 4.740 0.005 0.000 0.278 131 N C -1.007 174.543 175.510 0.068 0.000 1.146 131 N CA -0.060 52.930 53.050 -0.099 0.000 0.980 131 N CB 2.445 40.618 38.487 -0.523 0.000 1.124 131 N HN 0.170 nan 8.380 nan 0.000 0.458 132 I N 1.509 122.190 120.570 0.184 0.000 2.692 132 I HA 0.336 4.509 4.170 0.005 0.000 0.293 132 I C -1.611 174.672 176.117 0.276 0.000 1.200 132 I CA -0.788 60.670 61.300 0.264 0.000 1.036 132 I CB 2.062 40.157 38.000 0.159 0.000 1.258 132 I HN 0.343 nan 8.210 nan 0.000 0.421 133 L N 7.473 128.854 121.223 0.263 0.000 2.317 133 L HA 0.649 4.992 4.340 0.005 0.000 0.281 133 L C -1.818 175.114 176.870 0.104 0.000 1.024 133 L CA -0.619 54.292 54.840 0.117 0.000 0.810 133 L CB 1.574 43.593 42.059 -0.067 0.000 1.240 133 L HN 0.555 nan 8.230 nan 0.000 0.427 134 L N 4.868 126.150 121.223 0.097 0.000 2.346 134 L HA 0.524 4.867 4.340 0.005 0.000 0.276 134 L C -0.498 176.497 176.870 0.209 0.000 1.006 134 L CA -0.168 54.743 54.840 0.118 0.000 0.817 134 L CB 1.773 43.819 42.059 -0.023 0.000 1.272 134 L HN 0.511 nan 8.230 nan 0.000 0.421 135 K N 2.853 123.407 120.400 0.255 0.000 2.274 135 K HA 0.399 4.721 4.320 0.005 0.000 0.262 135 K C -0.630 176.140 176.600 0.284 0.000 0.961 135 K CA -0.750 55.675 56.287 0.230 0.000 0.833 135 K CB 1.203 33.788 32.500 0.140 0.000 1.102 135 K HN 0.498 nan 8.250 nan 0.000 0.436 136 K N 1.941 122.444 120.400 0.172 0.000 2.185 136 K HA 0.301 4.624 4.320 0.005 0.000 0.271 136 K C -0.128 176.439 176.600 -0.056 0.000 1.013 136 K CA -0.289 55.877 56.287 -0.202 0.000 0.943 136 K CB 1.063 33.300 32.500 -0.439 0.000 0.998 136 K HN 0.774 nan 8.250 nan 0.000 0.468 137 G N 0.930 109.620 108.800 -0.182 0.000 3.075 137 G HA2 0.339 4.302 3.960 0.005 0.000 0.253 137 G HA3 0.339 4.302 3.960 0.005 0.000 0.253 137 G C -1.082 173.610 174.900 -0.346 0.000 1.353 137 G CA -0.766 44.230 45.100 -0.173 0.000 1.051 137 G HN 0.463 nan 8.290 nan 0.000 0.553 138 V N 1.281 120.899 119.914 -0.492 0.000 2.421 138 V HA 0.164 4.287 4.120 0.005 0.000 0.271 138 V C 0.644 176.610 176.094 -0.214 0.000 1.031 138 V CA -0.108 61.975 62.300 -0.362 0.000 1.032 138 V CB 0.381 31.993 31.823 -0.352 0.000 1.009 138 V HN 0.646 nan 8.190 nan 0.000 0.477 139 T N 8.701 123.144 114.554 -0.185 0.000 2.829 139 T HA 0.160 4.513 4.350 0.005 0.000 0.293 139 T C -1.029 173.612 174.700 -0.098 0.000 0.970 139 T CA -0.480 61.535 62.100 -0.142 0.000 1.168 139 T CB 0.336 69.124 68.868 -0.132 0.000 0.911 139 T HN 0.695 nan 8.240 nan 0.000 0.535 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 140 P CB 0.000 31.675 31.700 -0.042 0.000 0.726