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 1i6u_1_B DATA FIRST_RESID 4 DATA SEQUENCE MDPLANALNH ISNCERVGKK VVYIKPASKL IGRVLKVXQD NGYIGEFEFI DATA SEQUENCE EDGRAGIFKV ELIGKINKCG AIKPRFPVKK FGYEKFEKRY LPARDFGILI DATA SEQUENCE VSTTQGVXSH EEAKKRGLGG RLLAYVY 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.287 176.300 -0.022 0.000 1.140 4 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 4 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 5 D N 1.194 121.580 120.400 -0.024 0.000 2.402 5 D HA 0.493 5.133 4.640 -0.000 0.000 0.252 5 D C -2.119 174.166 176.300 -0.026 0.000 1.294 5 D CA -1.563 52.421 54.000 -0.027 0.000 0.948 5 D CB 2.117 42.897 40.800 -0.032 0.000 1.202 5 D HN 0.401 nan 8.370 nan 0.000 0.561 6 P HA -0.178 nan 4.420 nan 0.000 0.216 6 P C 1.574 178.865 177.300 -0.015 0.000 1.150 6 P CA 0.392 63.483 63.100 -0.015 0.000 0.837 6 P CB 0.508 32.206 31.700 -0.003 0.000 0.786 7 L N 0.539 121.748 121.223 -0.023 0.000 1.976 7 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 7 L C 2.624 179.458 176.870 -0.060 0.000 1.071 7 L CA 2.281 57.097 54.840 -0.041 0.000 0.746 7 L CB -1.721 40.306 42.059 -0.053 0.000 0.890 7 L HN -0.064 nan 8.230 nan 0.000 0.432 8 A N -0.562 122.223 122.820 -0.060 0.000 1.917 8 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 8 A C 2.196 179.751 177.584 -0.047 0.000 1.182 8 A CA 2.265 54.264 52.037 -0.063 0.000 0.633 8 A CB -1.141 17.832 19.000 -0.045 0.000 0.819 8 A HN 0.662 nan 8.150 nan 0.000 0.448 9 N N -0.303 118.378 118.700 -0.032 0.000 2.058 9 N HA -0.057 4.683 4.740 -0.000 0.000 0.191 9 N C 1.872 177.383 175.510 0.001 0.000 1.037 9 N CA 1.736 54.773 53.050 -0.020 0.000 0.848 9 N CB -0.333 38.135 38.487 -0.032 0.000 1.021 9 N HN 0.408 nan 8.380 nan 0.000 0.422 10 A N 0.527 123.343 122.820 -0.006 0.000 1.883 10 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 10 A C 2.202 179.782 177.584 -0.007 0.000 1.186 10 A CA 1.213 53.260 52.037 0.016 0.000 0.624 10 A CB -0.903 18.098 19.000 0.003 0.000 0.822 10 A HN 0.326 nan 8.150 nan 0.000 0.444 11 L N -0.699 120.482 121.223 -0.070 0.000 2.056 11 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 11 L C 2.362 179.172 176.870 -0.101 0.000 1.078 11 L CA 1.561 56.323 54.840 -0.130 0.000 0.749 11 L CB -0.689 41.241 42.059 -0.216 0.000 0.901 11 L HN 0.512 nan 8.230 nan 0.000 0.433 12 N N -1.171 117.498 118.700 -0.052 0.000 2.166 12 N HA -0.235 4.505 4.740 -0.000 0.000 0.186 12 N C 1.869 177.399 175.510 0.034 0.000 1.019 12 N CA 0.890 53.929 53.050 -0.018 0.000 0.856 12 N CB -0.110 38.382 38.487 0.008 0.000 0.993 12 N HN 0.309 nan 8.380 nan 0.000 0.426 13 H N 1.342 120.384 119.070 -0.047 0.000 2.357 13 H HA 0.060 4.615 4.556 -0.000 0.000 0.301 13 H C 1.964 177.271 175.328 -0.034 0.000 1.082 13 H CA 1.272 57.304 56.048 -0.027 0.000 1.342 13 H CB -0.154 29.602 29.762 -0.011 0.000 1.389 13 H HN 0.143 nan 8.280 nan 0.000 0.511 14 I N -0.936 119.601 120.570 -0.056 0.000 2.226 14 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 14 I C 2.686 178.727 176.117 -0.126 0.000 1.100 14 I CA 1.422 62.648 61.300 -0.124 0.000 1.374 14 I CB -0.423 37.512 38.000 -0.108 0.000 1.057 14 I HN 0.257 nan 8.210 nan 0.000 0.413 15 S N 1.042 116.675 115.700 -0.112 0.000 2.356 15 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 15 S C 1.887 176.439 174.600 -0.079 0.000 1.032 15 S CA 1.741 59.878 58.200 -0.105 0.000 1.005 15 S CB -0.255 62.879 63.200 -0.109 0.000 0.867 15 S HN 0.412 nan 8.310 nan 0.000 0.449 16 N N 0.543 119.201 118.700 -0.070 0.000 2.270 16 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 16 N C 1.745 177.205 175.510 -0.084 0.000 1.016 16 N CA 1.079 54.096 53.050 -0.054 0.000 0.870 16 N CB -0.806 37.670 38.487 -0.018 0.000 0.979 16 N HN 0.428 nan 8.380 nan 0.000 0.431 17 C N 0.583 119.788 119.300 -0.159 0.000 2.456 17 C HA 0.024 4.484 4.460 -0.000 0.000 0.279 17 C C 2.587 177.522 174.990 -0.092 0.000 1.427 17 C CA 0.119 59.040 59.018 -0.162 0.000 1.778 17 C CB -0.729 26.840 27.740 -0.285 0.000 1.842 17 C HN 0.455 nan 8.230 nan 0.000 0.531 18 E N 1.022 121.176 120.200 -0.077 0.000 2.086 18 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 18 E C 2.329 178.917 176.600 -0.020 0.000 0.975 18 E CA 0.966 57.342 56.400 -0.041 0.000 0.813 18 E CB -0.128 29.550 29.700 -0.036 0.000 0.768 18 E HN 0.453 nan 8.360 nan 0.000 0.457 19 R N -0.229 120.258 120.500 -0.021 0.000 2.105 19 R HA -0.100 4.239 4.340 -0.000 0.000 0.239 19 R C 2.241 178.541 176.300 0.000 0.000 1.135 19 R CA 1.518 57.616 56.100 -0.003 0.000 0.967 19 R CB -0.371 29.928 30.300 -0.002 0.000 0.861 19 R HN 0.130 nan 8.270 nan 0.000 0.442 20 V N -0.816 119.092 119.914 -0.010 0.000 2.719 20 V HA 0.038 4.157 4.120 -0.000 0.000 0.252 20 V C 1.539 177.632 176.094 -0.001 0.000 1.065 20 V CA 1.586 63.884 62.300 -0.004 0.000 1.086 20 V CB 0.088 31.905 31.823 -0.009 0.000 0.700 20 V HN 0.740 nan 8.190 nan 0.000 0.467 21 G N -0.138 108.658 108.800 -0.006 0.000 2.184 21 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.206 21 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.206 21 G C 0.114 175.013 174.900 -0.003 0.000 0.995 21 G CA -0.191 44.908 45.100 -0.001 0.000 0.651 21 G HN 0.472 nan 8.290 nan 0.000 0.511 22 K N 0.464 120.857 120.400 -0.013 0.000 2.489 22 K HA 0.220 4.539 4.320 -0.000 0.000 0.278 22 K C 1.022 177.616 176.600 -0.010 0.000 1.000 22 K CA 0.480 56.762 56.287 -0.009 0.000 1.012 22 K CB 0.591 33.078 32.500 -0.023 0.000 0.903 22 K HN 0.258 nan 8.250 nan 0.000 0.485 23 K N 0.934 121.335 120.400 0.001 0.000 2.404 23 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 23 K C -0.177 176.415 176.600 -0.012 0.000 1.023 23 K CA 0.131 56.417 56.287 -0.001 0.000 1.094 23 K CB 0.501 33.007 32.500 0.009 0.000 0.841 23 K HN 0.221 nan 8.250 nan 0.000 0.523 24 V N 0.310 120.213 119.914 -0.018 0.000 3.120 24 V HA 0.364 4.484 4.120 -0.000 0.000 0.303 24 V C -1.403 174.648 176.094 -0.071 0.000 1.238 24 V CA -1.066 61.196 62.300 -0.064 0.000 1.008 24 V CB 2.385 34.175 31.823 -0.056 0.000 1.064 24 V HN -0.208 nan 8.190 nan 0.000 0.434 25 V N 3.193 123.007 119.914 -0.166 0.000 2.932 25 V HA 0.670 4.790 4.120 -0.000 0.000 0.307 25 V C -2.152 173.841 176.094 -0.168 0.000 1.147 25 V CA -0.412 61.842 62.300 -0.078 0.000 0.951 25 V CB 2.428 34.188 31.823 -0.105 0.000 1.031 25 V HN 0.764 nan 8.190 nan 0.000 0.426 26 Y N 6.034 126.423 120.300 0.149 0.000 2.334 26 Y HA 0.605 5.154 4.550 -0.000 0.000 0.336 26 Y C 0.218 176.211 175.900 0.155 0.000 0.960 26 Y CA -0.981 57.198 58.100 0.131 0.000 1.164 26 Y CB 1.532 40.039 38.460 0.077 0.000 1.155 26 Y HN 0.352 nan 8.280 nan 0.000 0.478 27 I N 4.442 125.145 120.570 0.223 0.000 2.297 27 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 27 I C 0.919 177.090 176.117 0.090 0.000 1.033 27 I CA -0.431 60.970 61.300 0.168 0.000 1.253 27 I CB 1.360 39.480 38.000 0.199 0.000 1.396 27 I HN 0.754 nan 8.210 nan 0.000 0.476 28 K N 6.631 127.040 120.400 0.015 0.000 1.979 28 K HA 0.052 4.372 4.320 -0.000 0.000 0.213 28 K C -1.419 175.142 176.600 -0.066 0.000 1.036 28 K CA 0.467 56.730 56.287 -0.040 0.000 0.954 28 K CB -0.890 31.573 32.500 -0.062 0.000 0.743 28 K HN 0.347 nan 8.250 nan 0.000 0.443 29 P HA -0.071 nan 4.420 nan 0.000 0.256 29 P C -1.515 175.775 177.300 -0.017 0.000 1.189 29 P CA 0.600 63.678 63.100 -0.036 0.000 0.808 29 P CB 0.498 32.188 31.700 -0.017 0.000 0.793 30 A N 3.231 125.990 122.820 -0.101 0.000 3.056 30 A HA 0.425 4.745 4.320 -0.000 0.000 0.328 30 A C 0.739 178.324 177.584 0.002 0.000 1.233 30 A CA -0.292 51.633 52.037 -0.186 0.000 0.965 30 A CB -0.352 18.146 19.000 -0.836 0.000 1.123 30 A HN 0.476 nan 8.150 nan 0.000 0.502 31 S N 0.233 116.023 115.700 0.150 0.000 2.617 31 S HA 0.303 4.773 4.470 -0.000 0.000 0.259 31 S C 1.070 175.827 174.600 0.262 0.000 1.301 31 S CA -0.115 58.181 58.200 0.159 0.000 0.984 31 S CB 0.919 64.181 63.200 0.102 0.000 0.954 31 S HN 0.371 nan 8.310 nan 0.000 0.572 32 K N -0.130 120.375 120.400 0.176 0.000 2.057 32 K HA 0.190 4.510 4.320 -0.000 0.000 0.206 32 K C 1.907 178.590 176.600 0.138 0.000 1.050 32 K CA 1.023 57.413 56.287 0.171 0.000 0.935 32 K CB -0.772 31.785 32.500 0.095 0.000 0.715 32 K HN 0.637 nan 8.250 nan 0.000 0.439 33 L N 0.402 121.681 121.223 0.093 0.000 1.989 33 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 33 L C 2.056 178.945 176.870 0.032 0.000 1.071 33 L CA 1.631 56.499 54.840 0.047 0.000 0.749 33 L CB -0.289 41.785 42.059 0.024 0.000 0.890 33 L HN 0.248 nan 8.230 nan 0.000 0.431 34 I N -0.503 120.112 120.570 0.077 0.000 2.264 34 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 34 I C 2.484 178.514 176.117 -0.145 0.000 1.111 34 I CA 1.371 62.686 61.300 0.025 0.000 1.382 34 I CB -0.776 37.328 38.000 0.173 0.000 1.060 34 I HN 0.362 nan 8.210 nan 0.000 0.418 35 G N 0.297 109.096 108.800 -0.002 0.000 2.408 35 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.217 35 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.217 35 G C 1.822 176.639 174.900 -0.140 0.000 1.150 35 G CA 0.227 45.196 45.100 -0.219 0.000 0.776 35 G HN 0.285 nan 8.290 nan 0.000 0.542 36 R N -0.453 120.028 120.500 -0.031 0.000 2.148 36 R HA 0.061 4.401 4.340 -0.000 0.000 0.223 36 R C 2.535 178.792 176.300 -0.072 0.000 1.088 36 R CA 0.633 56.722 56.100 -0.017 0.000 0.985 36 R CB -0.147 30.161 30.300 0.013 0.000 0.880 36 R HN 0.311 nan 8.270 nan 0.000 0.451 37 V N 0.990 120.827 119.914 -0.128 0.000 2.407 37 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 37 V C 2.159 178.115 176.094 -0.230 0.000 1.041 37 V CA 1.283 63.495 62.300 -0.148 0.000 1.040 37 V CB -0.219 31.515 31.823 -0.148 0.000 0.671 37 V HN 0.285 nan 8.190 nan 0.000 0.455 38 L N -0.337 120.633 121.223 -0.422 0.000 2.131 38 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 38 L C 2.700 179.298 176.870 -0.453 0.000 1.092 38 L CA 1.333 55.772 54.840 -0.667 0.000 0.759 38 L CB -0.615 40.577 42.059 -1.444 0.000 0.903 38 L HN 0.256 nan 8.230 nan 0.000 0.435 39 K N 0.290 120.555 120.400 -0.224 0.000 2.026 39 K HA -0.071 4.248 4.320 -0.000 0.000 0.208 39 K C 1.102 177.734 176.600 0.054 0.000 1.048 39 K CA 0.713 57.056 56.287 0.093 0.000 0.929 39 K CB -0.265 32.313 32.500 0.129 0.000 0.713 39 K HN 0.037 nan 8.250 nan 0.000 0.439 43 D N 1.081 121.533 120.400 0.086 0.000 2.263 43 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 43 D C 0.782 177.107 176.300 0.042 0.000 0.971 43 D CA 0.979 55.013 54.000 0.057 0.000 0.867 43 D CB -0.043 40.791 40.800 0.056 0.000 0.929 43 D HN 0.275 nan 8.370 nan 0.000 0.492 44 N N -0.360 118.383 118.700 0.073 0.000 2.251 44 N HA 0.112 4.852 4.740 -0.000 0.000 0.217 44 N C 0.797 176.209 175.510 -0.162 0.000 1.124 44 N CA 0.347 53.422 53.050 0.042 0.000 0.843 44 N CB 1.172 39.796 38.487 0.229 0.000 1.024 44 N HN 0.108 nan 8.380 nan 0.000 0.501 45 G N 0.874 109.607 108.800 -0.113 0.000 2.179 45 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.257 45 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.257 45 G C 0.361 175.106 174.900 -0.259 0.000 1.010 45 G CA 0.353 45.339 45.100 -0.190 0.000 0.736 45 G HN 0.437 nan 8.290 nan 0.000 0.513 46 Y N -0.193 120.117 120.300 0.016 0.000 2.503 46 Y HA 0.419 4.969 4.550 -0.000 0.000 0.278 46 Y C 1.823 177.718 175.900 -0.009 0.000 1.111 46 Y CA 0.831 58.935 58.100 0.008 0.000 1.270 46 Y CB 0.329 38.789 38.460 0.001 0.000 1.063 46 Y HN 0.635 nan 8.280 nan 0.000 0.548 47 I N -3.625 117.019 120.570 0.122 0.000 2.969 47 I HA 0.824 4.993 4.170 -0.000 0.000 0.307 47 I C 0.489 176.647 176.117 0.069 0.000 1.149 47 I CA -1.321 60.020 61.300 0.069 0.000 1.008 47 I CB 1.564 39.581 38.000 0.028 0.000 1.232 47 I HN -0.081 nan 8.210 nan 0.000 0.435 48 G N 1.596 110.432 108.800 0.060 0.000 2.546 48 G HA2 0.297 4.256 3.960 -0.000 0.000 0.239 48 G HA3 0.297 4.256 3.960 -0.000 0.000 0.239 48 G C -0.507 174.459 174.900 0.110 0.000 1.476 48 G CA -0.188 44.949 45.100 0.061 0.000 1.064 48 G HN 0.776 nan 8.290 nan 0.000 0.561 49 E N -0.763 119.476 120.200 0.066 0.000 2.390 49 E HA 0.453 4.803 4.350 -0.000 0.000 0.261 49 E C -0.695 175.978 176.600 0.123 0.000 1.076 49 E CA -0.078 56.343 56.400 0.035 0.000 0.905 49 E CB 0.531 30.216 29.700 -0.024 0.000 0.984 49 E HN 0.319 nan 8.360 nan 0.000 0.427 50 F N 0.263 120.200 119.950 -0.022 0.000 2.591 50 F HA 0.592 5.119 4.527 -0.000 0.000 0.309 50 F C -1.042 174.795 175.800 0.062 0.000 1.098 50 F CA -0.968 57.023 58.000 -0.015 0.000 0.937 50 F CB 1.196 40.142 39.000 -0.091 0.000 1.250 50 F HN 0.420 nan 8.300 nan 0.000 0.447 51 E N 2.961 123.320 120.200 0.265 0.000 2.367 51 E HA 0.519 4.869 4.350 -0.000 0.000 0.273 51 E C -2.074 174.817 176.600 0.484 0.000 0.903 51 E CA -0.962 55.598 56.400 0.267 0.000 0.764 51 E CB 2.727 32.504 29.700 0.127 0.000 1.252 51 E HN 0.654 nan 8.360 nan 0.000 0.446 52 F N 2.633 122.764 119.950 0.302 0.000 2.410 52 F HA 0.484 5.011 4.527 -0.000 0.000 0.348 52 F C -0.854 174.974 175.800 0.047 0.000 1.106 52 F CA -0.555 57.525 58.000 0.133 0.000 1.163 52 F CB 0.625 39.675 39.000 0.084 0.000 1.129 52 F HN 0.411 nan 8.300 nan 0.000 0.516 53 I N 5.306 125.633 120.570 -0.405 0.000 2.410 53 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 53 I C -0.622 175.259 176.117 -0.393 0.000 1.009 53 I CA -1.003 60.176 61.300 -0.201 0.000 1.111 53 I CB 1.642 39.600 38.000 -0.070 0.000 1.262 53 I HN 0.516 nan 8.210 nan 0.000 0.443 54 E N 5.412 125.568 120.200 -0.073 0.000 2.415 54 E HA -0.032 4.318 4.350 -0.000 0.000 0.263 54 E C -0.098 176.459 176.600 -0.072 0.000 0.995 54 E CA 0.490 56.888 56.400 -0.004 0.000 0.915 54 E CB 0.532 30.312 29.700 0.133 0.000 0.951 54 E HN 0.603 nan 8.360 nan 0.000 0.449 55 D N 3.068 123.413 120.400 -0.092 0.000 2.594 55 D HA 0.157 4.797 4.640 -0.000 0.000 0.256 55 D C 1.040 177.313 176.300 -0.046 0.000 1.393 55 D CA 0.347 54.300 54.000 -0.078 0.000 0.797 55 D CB -0.131 40.599 40.800 -0.117 0.000 1.110 55 D HN 0.612 nan 8.370 nan 0.000 0.495 56 G N 1.009 109.799 108.800 -0.017 0.000 2.377 56 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.250 56 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.250 56 G C 1.004 175.900 174.900 -0.007 0.000 1.039 56 G CA 0.751 45.847 45.100 -0.005 0.000 0.625 56 G HN 0.513 nan 8.290 nan 0.000 0.526 57 R N -0.222 120.263 120.500 -0.025 0.000 1.866 57 R HA 0.682 5.022 4.340 -0.000 0.000 0.115 57 R C 2.475 178.765 176.300 -0.017 0.000 1.738 57 R CA 0.198 56.284 56.100 -0.023 0.000 1.723 57 R CB -0.397 29.880 30.300 -0.038 0.000 1.274 57 R HN 0.421 nan 8.270 nan 0.000 0.535 58 A N 0.507 123.305 122.820 -0.037 0.000 2.238 58 A HA 0.307 4.627 4.320 -0.000 0.000 0.208 58 A C 0.692 178.228 177.584 -0.081 0.000 1.177 58 A CA 0.810 52.831 52.037 -0.027 0.000 0.804 58 A CB -0.474 18.506 19.000 -0.032 0.000 0.823 58 A HN 0.767 nan 8.150 nan 0.000 0.482 59 G N -1.403 107.282 108.800 -0.192 0.000 2.707 59 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.686 59 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.686 59 G C -0.744 173.804 174.900 -0.587 0.000 1.315 59 G CA -0.301 44.469 45.100 -0.550 0.000 0.832 59 G HN 0.641 nan 8.290 nan 0.000 0.573 60 I N -0.498 119.598 120.570 -0.789 0.000 2.647 60 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 60 I C -0.827 175.008 176.117 -0.470 0.000 1.078 60 I CA -0.799 60.234 61.300 -0.445 0.000 1.048 60 I CB 2.111 40.009 38.000 -0.171 0.000 1.239 60 I HN 0.348 nan 8.210 nan 0.000 0.421 61 F N 4.057 123.965 119.950 -0.070 0.000 2.427 61 F HA 0.399 4.926 4.527 -0.000 0.000 0.346 61 F C 0.338 176.121 175.800 -0.029 0.000 1.120 61 F CA -0.863 57.138 58.000 0.002 0.000 1.033 61 F CB 1.460 40.477 39.000 0.028 0.000 1.126 61 F HN 0.242 nan 8.300 nan 0.000 0.462 62 K N 4.351 124.855 120.400 0.173 0.000 2.292 62 K HA 0.557 4.877 4.320 -0.000 0.000 0.270 62 K C -1.521 175.064 176.600 -0.025 0.000 1.062 62 K CA -0.275 55.922 56.287 -0.151 0.000 0.916 62 K CB 0.687 33.103 32.500 -0.140 0.000 1.166 62 K HN 0.470 nan 8.250 nan 0.000 0.458 63 V N 4.296 124.154 119.914 -0.094 0.000 2.370 63 V HA 0.177 4.297 4.120 -0.000 0.000 0.283 63 V C 0.050 176.111 176.094 -0.055 0.000 1.023 63 V CA -0.835 61.456 62.300 -0.015 0.000 0.857 63 V CB 1.312 33.102 31.823 -0.055 0.000 0.985 63 V HN 0.764 nan 8.190 nan 0.000 0.443 64 E N 5.049 125.251 120.200 0.002 0.000 2.223 64 E HA 0.339 4.689 4.350 -0.000 0.000 0.282 64 E C -1.065 175.534 176.600 -0.002 0.000 1.046 64 E CA -0.372 56.023 56.400 -0.008 0.000 0.857 64 E CB 0.730 30.439 29.700 0.014 0.000 1.055 64 E HN 0.576 nan 8.360 nan 0.000 0.409 65 L N 5.921 127.135 121.223 -0.016 0.000 2.357 65 L HA 0.346 4.686 4.340 -0.000 0.000 0.273 65 L C 0.873 177.746 176.870 0.004 0.000 1.080 65 L CA -0.475 54.360 54.840 -0.008 0.000 0.803 65 L CB 1.176 43.221 42.059 -0.024 0.000 1.174 65 L HN 0.660 nan 8.230 nan 0.000 0.443 66 I N -1.150 119.429 120.570 0.014 0.000 3.658 66 I HA 0.369 4.539 4.170 -0.000 0.000 0.328 66 I C 0.870 176.999 176.117 0.019 0.000 1.567 66 I CA -0.343 60.966 61.300 0.014 0.000 1.078 66 I CB 0.528 38.535 38.000 0.012 0.000 1.267 66 I HN 0.818 nan 8.210 nan 0.000 0.495 67 G N 2.510 111.324 108.800 0.022 0.000 2.321 67 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.287 67 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.287 67 G C 0.571 175.501 174.900 0.049 0.000 1.018 67 G CA 0.780 45.899 45.100 0.031 0.000 0.855 67 G HN 0.665 nan 8.290 nan 0.000 0.507 68 K N -0.987 119.453 120.400 0.067 0.000 2.387 68 K HA 0.366 4.686 4.320 -0.000 0.000 0.203 68 K C 0.732 177.454 176.600 0.204 0.000 1.030 68 K CA -0.108 56.237 56.287 0.098 0.000 1.099 68 K CB 0.818 33.343 32.500 0.041 0.000 0.863 68 K HN 0.456 nan 8.250 nan 0.000 0.529 69 I N 1.344 122.013 120.570 0.165 0.000 2.412 69 I HA 0.115 4.284 4.170 -0.000 0.000 0.296 69 I C 0.759 176.928 176.117 0.087 0.000 0.987 69 I CA -0.529 60.862 61.300 0.152 0.000 1.180 69 I CB 1.523 39.548 38.000 0.041 0.000 1.340 69 I HN 0.037 nan 8.210 nan 0.000 0.455 70 N N 4.209 122.958 118.700 0.081 0.000 2.436 70 N HA 0.108 4.848 4.740 -0.000 0.000 0.178 70 N C 0.132 175.573 175.510 -0.115 0.000 1.026 70 N CA 0.707 53.801 53.050 0.074 0.000 0.880 70 N CB 0.639 39.298 38.487 0.288 0.000 1.061 70 N HN 0.517 nan 8.380 nan 0.000 0.434 71 K N 0.107 120.267 120.400 -0.400 0.000 2.598 71 K HA 0.296 4.615 4.320 -0.000 0.000 0.271 71 K C -1.975 174.320 176.600 -0.508 0.000 0.947 71 K CA -0.585 55.442 56.287 -0.434 0.000 0.854 71 K CB 1.518 33.766 32.500 -0.421 0.000 1.401 71 K HN 0.216 nan 8.250 nan 0.000 0.415 72 C N 0.333 119.417 119.300 -0.360 0.000 3.090 72 C HA 0.990 5.450 4.460 -0.000 0.000 0.347 72 C C -0.198 174.404 174.990 -0.647 0.000 1.147 72 C CA -0.188 58.491 59.018 -0.566 0.000 1.305 72 C CB 0.679 28.151 27.740 -0.446 0.000 1.692 72 C HN 0.967 nan 8.230 nan 0.000 0.506 73 G N 0.712 108.778 108.800 -1.225 0.000 2.649 73 G HA2 0.914 4.873 3.960 -0.000 0.000 0.290 73 G HA3 0.914 4.873 3.960 -0.000 0.000 0.290 73 G C -0.810 173.669 174.900 -0.702 0.000 1.426 73 G CA -0.085 44.578 45.100 -0.728 0.000 0.794 73 G HN 1.841 nan 8.290 nan 0.000 0.483 74 A N -0.496 122.139 122.820 -0.309 0.000 2.304 74 A HA 0.739 5.059 4.320 -0.000 0.000 0.271 74 A C -0.071 177.438 177.584 -0.125 0.000 1.091 74 A CA -0.410 51.498 52.037 -0.214 0.000 0.812 74 A CB 0.320 19.241 19.000 -0.132 0.000 1.056 74 A HN 0.609 nan 8.150 nan 0.000 0.489 75 I N 1.385 121.868 120.570 -0.144 0.000 2.328 75 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 75 I C -0.242 175.825 176.117 -0.084 0.000 1.012 75 I CA -0.409 60.817 61.300 -0.123 0.000 1.195 75 I CB 1.258 39.118 38.000 -0.234 0.000 1.350 75 I HN 0.460 nan 8.210 nan 0.000 0.464 76 K N 8.515 128.900 120.400 -0.025 0.000 2.323 76 K HA 0.569 4.889 4.320 -0.000 0.000 0.259 76 K C -2.241 174.259 176.600 -0.167 0.000 0.947 76 K CA -1.579 54.642 56.287 -0.109 0.000 0.819 76 K CB 1.415 33.885 32.500 -0.050 0.000 1.109 76 K HN 0.245 nan 8.250 nan 0.000 0.429 77 P HA 0.287 nan 4.420 nan 0.000 0.279 77 P C -0.887 176.057 177.300 -0.594 0.000 1.282 77 P CA -0.564 62.245 63.100 -0.485 0.000 0.788 77 P CB 0.632 32.029 31.700 -0.505 0.000 1.139 78 R N 0.109 120.382 120.500 -0.379 0.000 3.268 78 R HA 0.241 4.580 4.340 -0.000 0.000 0.217 78 R C -0.277 175.878 176.300 -0.240 0.000 1.568 78 R CA -0.358 55.585 56.100 -0.261 0.000 1.322 78 R CB -1.157 29.052 30.300 -0.152 0.000 1.280 78 R HN 0.325 nan 8.270 nan 0.000 0.667 79 F N 3.712 123.547 119.950 -0.192 0.000 2.604 79 F HA -0.039 4.488 4.527 -0.000 0.000 0.393 79 F C -1.282 174.395 175.800 -0.205 0.000 1.043 79 F CA -1.091 56.770 58.000 -0.231 0.000 1.227 79 F CB -0.027 38.652 39.000 -0.535 0.000 1.016 79 F HN 0.246 nan 8.300 nan 0.000 0.556 80 P HA 0.280 nan 4.420 nan 0.000 0.293 80 P C -1.017 176.294 177.300 0.018 0.000 1.313 80 P CA -0.233 62.879 63.100 0.019 0.000 0.787 80 P CB 1.589 33.305 31.700 0.027 0.000 0.910 81 V N 1.208 121.082 119.914 -0.065 0.000 2.864 81 V HA 0.594 4.714 4.120 -0.000 0.000 0.314 81 V C -0.135 175.866 176.094 -0.154 0.000 1.073 81 V CA -1.116 61.111 62.300 -0.122 0.000 0.956 81 V CB 2.331 33.960 31.823 -0.324 0.000 1.023 81 V HN 0.272 nan 8.190 nan 0.000 0.435 82 K N 1.697 122.029 120.400 -0.113 0.000 2.109 82 K HA 0.371 4.690 4.320 -0.000 0.000 0.243 82 K C 1.218 177.763 176.600 -0.093 0.000 1.006 82 K CA -0.337 55.904 56.287 -0.076 0.000 0.917 82 K CB 1.340 33.831 32.500 -0.016 0.000 1.081 82 K HN 0.873 nan 8.250 nan 0.000 0.468 83 K N 0.176 120.496 120.400 -0.134 0.000 2.228 83 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 83 K C 0.383 176.852 176.600 -0.219 0.000 1.045 83 K CA 1.784 57.933 56.287 -0.229 0.000 0.931 83 K CB -0.151 31.991 32.500 -0.596 0.000 0.727 83 K HN 0.349 nan 8.250 nan 0.000 0.458 84 F N 0.244 120.298 119.950 0.175 0.000 2.764 84 F HA 0.361 4.888 4.527 -0.000 0.000 0.310 84 F C 1.255 177.137 175.800 0.137 0.000 1.124 84 F CA -0.705 57.397 58.000 0.170 0.000 1.252 84 F CB 1.301 40.359 39.000 0.097 0.000 1.010 84 F HN 0.085 nan 8.300 nan 0.000 0.518 85 G N -1.624 107.291 108.800 0.192 0.000 3.805 85 G HA2 0.059 4.019 3.960 -0.000 0.000 0.290 85 G HA3 0.059 4.019 3.960 -0.000 0.000 0.290 85 G C 0.539 175.463 174.900 0.039 0.000 1.077 85 G CA 0.071 45.213 45.100 0.070 0.000 0.852 85 G HN 0.287 nan 8.290 nan 0.000 0.531 86 Y N 0.167 120.599 120.300 0.220 0.000 2.490 86 Y HA 0.051 4.601 4.550 -0.000 0.000 0.285 86 Y C 2.484 178.490 175.900 0.177 0.000 1.117 86 Y CA 0.775 59.040 58.100 0.275 0.000 1.262 86 Y CB 0.217 38.863 38.460 0.311 0.000 1.043 86 Y HN 0.350 nan 8.280 nan 0.000 0.553 87 E N 1.818 122.163 120.200 0.242 0.000 2.065 87 E HA -0.306 4.044 4.350 -0.000 0.000 0.201 87 E C 2.097 178.673 176.600 -0.041 0.000 1.016 87 E CA 2.162 58.624 56.400 0.104 0.000 0.818 87 E CB -0.234 29.503 29.700 0.062 0.000 0.749 87 E HN 0.364 nan 8.360 nan 0.000 0.453 88 K N -0.995 119.275 120.400 -0.218 0.000 2.020 88 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 88 K C 1.990 178.305 176.600 -0.475 0.000 1.050 88 K CA 1.980 57.988 56.287 -0.466 0.000 0.929 88 K CB -0.418 31.586 32.500 -0.826 0.000 0.714 88 K HN 0.212 nan 8.250 nan 0.000 0.443 89 F N 1.452 121.372 119.950 -0.050 0.000 2.325 89 F HA -0.002 4.524 4.527 -0.000 0.000 0.299 89 F C 2.118 177.962 175.800 0.074 0.000 1.090 89 F CA 0.891 58.898 58.000 0.012 0.000 1.392 89 F CB -0.324 38.736 39.000 0.101 0.000 1.053 89 F HN 0.151 nan 8.300 nan 0.000 0.521 90 E N 0.580 120.894 120.200 0.189 0.000 2.051 90 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 90 E C 2.098 178.715 176.600 0.029 0.000 0.991 90 E CA 1.355 57.825 56.400 0.117 0.000 0.799 90 E CB -0.243 29.543 29.700 0.142 0.000 0.748 90 E HN 0.332 nan 8.360 nan 0.000 0.449 91 K N 1.277 121.659 120.400 -0.030 0.000 2.147 91 K HA -0.178 4.141 4.320 -0.000 0.000 0.205 91 K C 2.236 178.734 176.600 -0.170 0.000 1.049 91 K CA 1.116 57.346 56.287 -0.095 0.000 0.936 91 K CB 0.055 32.490 32.500 -0.109 0.000 0.722 91 K HN -0.081 nan 8.250 nan 0.000 0.446 92 R N -0.867 119.491 120.500 -0.236 0.000 2.062 92 R HA -0.113 4.226 4.340 -0.000 0.000 0.229 92 R C 1.458 177.431 176.300 -0.545 0.000 1.128 92 R CA 1.584 57.422 56.100 -0.437 0.000 0.960 92 R CB -0.098 29.822 30.300 -0.635 0.000 0.855 92 R HN 0.266 nan 8.270 nan 0.000 0.432 93 Y N -0.116 120.103 120.300 -0.136 0.000 2.503 93 Y HA 0.252 4.801 4.550 -0.000 0.000 0.277 93 Y C 0.557 176.295 175.900 -0.271 0.000 1.102 93 Y CA -0.078 57.841 58.100 -0.302 0.000 1.261 93 Y CB 0.397 38.658 38.460 -0.332 0.000 1.096 93 Y HN -0.091 nan 8.280 nan 0.000 0.546 94 L N 1.202 122.392 121.223 -0.055 0.000 2.343 94 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 94 L C -1.495 175.163 176.870 -0.354 0.000 1.056 94 L CA -1.934 52.806 54.840 -0.165 0.000 0.804 94 L CB 1.159 43.222 42.059 0.007 0.000 1.203 94 L HN -0.139 nan 8.230 nan 0.000 0.440 95 P HA -0.073 nan 4.420 nan 0.000 0.218 95 P C -0.256 176.873 177.300 -0.285 0.000 1.148 95 P CA 0.853 63.556 63.100 -0.661 0.000 0.822 95 P CB 0.337 31.249 31.700 -1.314 0.000 0.784 96 A N -3.407 119.339 122.820 -0.123 0.000 2.569 96 A HA 0.330 4.650 4.320 -0.000 0.000 0.292 96 A C 0.852 178.498 177.584 0.103 0.000 1.032 96 A CA -0.602 51.448 52.037 0.021 0.000 0.669 96 A CB 0.120 19.170 19.000 0.083 0.000 1.290 96 A HN -0.192 nan 8.150 nan 0.000 0.422 97 R N 0.320 120.873 120.500 0.088 0.000 2.224 97 R HA -0.272 4.068 4.340 -0.000 0.000 0.251 97 R C 0.812 177.201 176.300 0.149 0.000 1.123 97 R CA 2.768 58.934 56.100 0.110 0.000 0.944 97 R CB -0.247 30.100 30.300 0.078 0.000 0.910 97 R HN 0.900 nan 8.270 nan 0.000 0.440 98 D N -1.497 118.989 120.400 0.143 0.000 2.395 98 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 98 D C -0.444 175.972 176.300 0.194 0.000 1.146 98 D CA -0.193 53.889 54.000 0.135 0.000 0.830 98 D CB -0.255 40.585 40.800 0.067 0.000 0.958 98 D HN 0.033 nan 8.370 nan 0.000 0.501 99 F N 1.626 121.622 119.950 0.078 0.000 2.359 99 F HA 0.525 5.052 4.527 -0.000 0.000 0.369 99 F C 0.765 176.658 175.800 0.155 0.000 1.084 99 F CA -0.073 57.980 58.000 0.088 0.000 1.096 99 F CB 0.673 39.674 39.000 0.002 0.000 1.335 99 F HN 0.275 nan 8.300 nan 0.000 0.457 100 G N 4.952 114.114 108.800 0.603 0.000 2.685 100 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.387 100 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.387 100 G C -1.183 173.966 174.900 0.416 0.000 1.324 100 G CA -0.457 44.975 45.100 0.554 0.000 0.878 100 G HN 1.148 nan 8.290 nan 0.000 0.527 101 I N -3.242 117.523 120.570 0.326 0.000 3.191 101 I HA 0.864 5.034 4.170 -0.000 0.000 0.313 101 I C -0.538 175.659 176.117 0.134 0.000 1.193 101 I CA -1.582 59.908 61.300 0.317 0.000 0.968 101 I CB 2.163 40.365 38.000 0.338 0.000 1.262 101 I HN 0.632 nan 8.210 nan 0.000 0.456 102 L N 3.010 124.239 121.223 0.010 0.000 2.329 102 L HA 0.584 4.924 4.340 -0.000 0.000 0.279 102 L C -0.755 176.162 176.870 0.078 0.000 1.014 102 L CA -0.725 54.085 54.840 -0.050 0.000 0.814 102 L CB 2.185 44.096 42.059 -0.247 0.000 1.257 102 L HN 0.473 nan 8.230 nan 0.000 0.424 103 I N 3.276 123.863 120.570 0.029 0.000 2.321 103 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 103 I C -0.443 175.699 176.117 0.041 0.000 0.998 103 I CA -0.610 60.710 61.300 0.034 0.000 1.227 103 I CB 1.747 39.730 38.000 -0.027 0.000 1.368 103 I HN 0.211 nan 8.210 nan 0.000 0.466 104 V N 4.429 124.395 119.914 0.085 0.000 2.628 104 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 104 V C 0.062 176.194 176.094 0.065 0.000 1.045 104 V CA -0.709 61.653 62.300 0.103 0.000 0.905 104 V CB 1.897 33.855 31.823 0.226 0.000 0.997 104 V HN 0.736 nan 8.190 nan 0.000 0.436 105 S N 2.890 118.616 115.700 0.043 0.000 2.410 105 S HA 0.579 5.048 4.470 -0.000 0.000 0.304 105 S C 0.076 174.699 174.600 0.039 0.000 1.095 105 S CA -0.235 57.982 58.200 0.028 0.000 1.089 105 S CB 0.251 63.455 63.200 0.006 0.000 0.968 105 S HN 1.081 nan 8.310 nan 0.000 0.480 106 T N 1.255 115.834 114.554 0.043 0.000 2.919 106 T HA 0.371 4.721 4.350 -0.000 0.000 0.282 106 T C 1.219 175.935 174.700 0.027 0.000 1.020 106 T CA -0.416 61.710 62.100 0.043 0.000 0.994 106 T CB 0.882 69.783 68.868 0.054 0.000 1.180 106 T HN 0.335 nan 8.240 nan 0.000 0.566 107 T N -0.558 114.010 114.554 0.023 0.000 3.007 107 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 107 T C 1.299 176.008 174.700 0.015 0.000 1.107 107 T CA 1.257 63.367 62.100 0.016 0.000 1.118 107 T CB -0.442 68.433 68.868 0.013 0.000 0.889 107 T HN 0.642 nan 8.240 nan 0.000 0.506 108 Q N 0.162 119.973 119.800 0.018 0.000 2.189 108 Q HA 0.436 4.776 4.340 -0.000 0.000 0.221 108 Q C 0.630 176.641 176.000 0.017 0.000 0.848 108 Q CA -0.145 55.667 55.803 0.015 0.000 1.007 108 Q CB 0.821 29.567 28.738 0.014 0.000 1.116 108 Q HN 0.566 nan 8.270 nan 0.000 0.481 109 G N -0.491 108.321 108.800 0.019 0.000 2.566 109 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.599 109 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.599 109 G C -0.610 174.304 174.900 0.024 0.000 1.292 109 G CA -0.814 44.297 45.100 0.020 0.000 0.922 109 G HN 0.043 nan 8.290 nan 0.000 0.514 113 H N 0.886 119.928 119.070 -0.047 0.000 2.457 113 H HA 0.116 4.671 4.556 -0.000 0.000 0.294 113 H C 1.152 176.310 175.328 -0.284 0.000 1.064 113 H CA 1.775 57.677 56.048 -0.243 0.000 1.330 113 H CB -0.528 29.072 29.762 -0.271 0.000 1.395 113 H HN 0.801 nan 8.280 nan 0.000 0.541 114 E N 0.632 120.455 120.200 -0.628 0.000 2.085 114 E HA -0.151 4.198 4.350 -0.000 0.000 0.194 114 E C 2.198 178.654 176.600 -0.240 0.000 0.994 114 E CA 1.043 57.163 56.400 -0.468 0.000 0.801 114 E CB 0.159 29.688 29.700 -0.285 0.000 0.743 114 E HN 0.465 nan 8.360 nan 0.000 0.453 115 E N 0.204 120.315 120.200 -0.148 0.000 2.072 115 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 115 E C 2.058 178.606 176.600 -0.086 0.000 0.985 115 E CA 0.892 57.243 56.400 -0.083 0.000 0.801 115 E CB -0.112 29.567 29.700 -0.035 0.000 0.750 115 E HN 0.211 nan 8.360 nan 0.000 0.452 116 A N 1.626 124.382 122.820 -0.107 0.000 1.902 116 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 116 A C 2.061 179.576 177.584 -0.116 0.000 1.181 116 A CA 1.586 53.576 52.037 -0.079 0.000 0.623 116 A CB -0.334 18.643 19.000 -0.037 0.000 0.818 116 A HN 0.113 nan 8.150 nan 0.000 0.443 117 K N -0.265 119.995 120.400 -0.234 0.000 2.148 117 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 117 K C 1.930 178.490 176.600 -0.066 0.000 1.050 117 K CA 1.377 57.570 56.287 -0.156 0.000 0.942 117 K CB -0.131 32.248 32.500 -0.202 0.000 0.724 117 K HN 0.448 nan 8.250 nan 0.000 0.446 118 K N 0.537 120.893 120.400 -0.073 0.000 2.155 118 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 118 K C 1.803 178.392 176.600 -0.019 0.000 1.052 118 K CA 0.906 57.172 56.287 -0.035 0.000 0.948 118 K CB 0.081 32.557 32.500 -0.039 0.000 0.728 118 K HN 0.085 nan 8.250 nan 0.000 0.448 119 R N -0.065 120.419 120.500 -0.026 0.000 2.317 119 R HA 0.067 4.407 4.340 -0.000 0.000 0.208 119 R C 0.563 176.852 176.300 -0.019 0.000 0.914 119 R CA 0.496 56.587 56.100 -0.015 0.000 1.060 119 R CB 0.477 30.771 30.300 -0.010 0.000 1.015 119 R HN 0.277 nan 8.270 nan 0.000 0.498 120 G N 2.075 110.855 108.800 -0.034 0.000 2.295 120 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.287 120 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.287 120 G C -0.176 174.684 174.900 -0.067 0.000 1.055 120 G CA 0.065 45.119 45.100 -0.077 0.000 0.922 120 G HN 0.176 nan 8.290 nan 0.000 0.503 121 L N -0.181 121.034 121.223 -0.013 0.000 2.334 121 L HA 0.775 5.115 4.340 -0.000 0.000 0.276 121 L C 1.196 178.133 176.870 0.112 0.000 1.014 121 L CA -0.533 54.324 54.840 0.028 0.000 0.815 121 L CB 1.799 43.883 42.059 0.042 0.000 1.268 121 L HN 0.250 nan 8.230 nan 0.000 0.428 122 G N 0.326 109.165 108.800 0.065 0.000 2.531 122 G HA2 0.804 4.764 3.960 -0.000 0.000 0.281 122 G HA3 0.804 4.764 3.960 -0.000 0.000 0.281 122 G C -0.315 174.636 174.900 0.084 0.000 1.382 122 G CA -0.005 45.133 45.100 0.063 0.000 1.045 122 G HN 0.914 nan 8.290 nan 0.000 0.533 123 G N -1.588 107.231 108.800 0.032 0.000 2.323 123 G HA2 0.447 4.407 3.960 -0.000 0.000 0.291 123 G HA3 0.447 4.407 3.960 -0.000 0.000 0.291 123 G C -1.658 173.244 174.900 0.002 0.000 1.278 123 G CA -0.944 44.180 45.100 0.040 0.000 0.860 123 G HN 0.595 nan 8.290 nan 0.000 0.504 124 R N 0.416 120.919 120.500 0.005 0.000 2.393 124 R HA 0.474 4.813 4.340 -0.000 0.000 0.315 124 R C -0.138 176.146 176.300 -0.026 0.000 0.952 124 R CA -0.741 55.344 56.100 -0.025 0.000 0.842 124 R CB 1.372 31.653 30.300 -0.032 0.000 1.163 124 R HN 0.487 nan 8.270 nan 0.000 0.450 125 L N 4.152 125.339 121.223 -0.060 0.000 2.453 125 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 125 L C 1.439 178.261 176.870 -0.080 0.000 1.182 125 L CA 0.121 54.922 54.840 -0.064 0.000 0.858 125 L CB 0.368 42.341 42.059 -0.142 0.000 1.120 125 L HN 0.529 nan 8.230 nan 0.000 0.474 126 L N 2.692 123.871 121.223 -0.073 0.000 2.433 126 L HA 0.435 4.774 4.340 -0.000 0.000 0.200 126 L C 0.714 177.502 176.870 -0.137 0.000 1.059 126 L CA 0.360 55.145 54.840 -0.092 0.000 0.835 126 L CB 0.186 42.204 42.059 -0.068 0.000 1.076 126 L HN 0.784 nan 8.230 nan 0.000 0.481 127 A N -1.050 121.681 122.820 -0.148 0.000 2.515 127 A HA 0.637 4.957 4.320 -0.000 0.000 0.299 127 A C -2.098 175.385 177.584 -0.169 0.000 1.179 127 A CA -0.358 51.542 52.037 -0.228 0.000 0.656 127 A CB 1.049 19.889 19.000 -0.267 0.000 1.306 127 A HN 0.160 nan 8.150 nan 0.000 0.459 128 Y N -2.192 117.981 120.300 -0.212 0.000 2.562 128 Y HA 0.808 5.358 4.550 -0.000 0.000 0.345 128 Y C -1.243 174.551 175.900 -0.175 0.000 1.045 128 Y CA -1.574 56.434 58.100 -0.153 0.000 1.028 128 Y CB 1.322 39.718 38.460 -0.107 0.000 1.297 128 Y HN 0.695 nan 8.280 nan 0.000 0.463 129 V N 3.812 123.721 119.914 -0.009 0.000 2.817 129 V HA 0.620 4.740 4.120 -0.000 0.000 0.303 129 V C -1.334 174.644 176.094 -0.193 0.000 1.151 129 V CA -0.856 61.254 62.300 -0.316 0.000 0.929 129 V CB 1.359 32.779 31.823 -0.673 0.000 1.030 129 V HN 1.064 nan 8.190 nan 0.000 0.427 130 Y N 0.000 120.213 120.300 -0.146 0.000 2.660 130 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 130 Y CA 0.000 58.184 58.100 0.141 0.000 1.940 130 Y CB 0.000 38.550 38.460 0.150 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758