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 2qbh_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.007 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 I N -0.853 119.714 120.570 -0.005 0.000 2.586 4 I HA 0.522 4.692 4.170 0.000 0.000 0.288 4 I C -0.553 175.561 176.117 -0.005 0.000 1.147 4 I CA -0.751 60.541 61.300 -0.012 0.000 1.047 4 I CB 1.975 39.965 38.000 -0.016 0.000 1.244 4 I HN 0.343 nan 8.210 nan 0.000 0.429 5 R N 3.842 124.335 120.500 -0.013 0.000 2.473 5 R HA 0.394 4.734 4.340 0.000 0.000 0.315 5 R C -0.185 176.127 176.300 0.020 0.000 0.972 5 R CA 0.480 56.583 56.100 0.004 0.000 1.047 5 R CB 0.138 30.432 30.300 -0.011 0.000 0.932 5 R HN 0.969 nan 8.270 nan 0.000 0.411 6 T N 0.234 114.827 114.554 0.065 0.000 2.864 6 T HA 0.734 5.084 4.350 0.000 0.000 0.299 6 T C -0.465 174.316 174.700 0.134 0.000 1.166 6 T CA -0.967 61.199 62.100 0.110 0.000 1.007 6 T CB 1.703 70.613 68.868 0.070 0.000 1.219 6 T HN 0.343 nan 8.240 nan 0.000 0.506 7 L N 0.963 122.284 121.223 0.163 0.000 2.472 7 L HA 0.550 4.890 4.340 0.000 0.000 0.260 7 L C -0.719 176.186 176.870 0.058 0.000 0.963 7 L CA -1.160 53.739 54.840 0.099 0.000 0.829 7 L CB 2.511 44.628 42.059 0.096 0.000 1.348 7 L HN 0.838 nan 8.230 nan 0.000 0.408 8 Q N 1.104 120.913 119.800 0.015 0.000 2.282 8 Q HA 0.846 5.186 4.340 0.000 0.000 0.260 8 Q C -0.518 175.463 176.000 -0.031 0.000 0.964 8 Q CA -0.826 54.976 55.803 -0.001 0.000 0.880 8 Q CB 2.745 31.482 28.738 -0.003 0.000 1.286 8 Q HN 0.739 nan 8.270 nan 0.000 0.445 9 G N 1.470 110.247 108.800 -0.037 0.000 2.690 9 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 9 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 9 G C -1.302 173.567 174.900 -0.051 0.000 1.399 9 G CA -1.293 43.772 45.100 -0.059 0.000 0.890 9 G HN 0.770 nan 8.290 nan 0.000 0.485 10 R N -0.621 119.846 120.500 -0.055 0.000 2.543 10 R HA 0.441 4.781 4.340 0.000 0.000 0.277 10 R C -0.523 175.745 176.300 -0.054 0.000 1.074 10 R CA -0.476 55.597 56.100 -0.046 0.000 1.076 10 R CB 1.067 31.341 30.300 -0.042 0.000 0.993 10 R HN 0.147 nan 8.270 nan 0.000 0.459 11 V N 5.310 125.198 119.914 -0.044 0.000 2.229 11 V HA -0.032 4.088 4.120 0.000 0.000 0.245 11 V C 1.438 177.503 176.094 -0.049 0.000 1.243 11 V CA 0.007 62.278 62.300 -0.048 0.000 1.176 11 V CB 0.484 32.286 31.823 -0.034 0.000 1.323 11 V HN 0.863 nan 8.190 nan 0.000 0.499 12 V N 3.226 123.102 119.914 -0.063 0.000 2.688 12 V HA -0.056 4.064 4.120 0.000 0.000 0.256 12 V C 1.027 177.090 176.094 -0.052 0.000 1.084 12 V CA 2.090 64.355 62.300 -0.058 0.000 1.103 12 V CB 0.587 32.367 31.823 -0.072 0.000 0.688 12 V HN 0.753 nan 8.190 nan 0.000 0.480 13 S N -0.873 114.792 115.700 -0.059 0.000 2.541 13 S HA 0.533 5.003 4.470 0.000 0.000 0.271 13 S C -1.654 172.925 174.600 -0.036 0.000 1.133 13 S CA -0.464 57.708 58.200 -0.045 0.000 0.876 13 S CB 1.765 64.933 63.200 -0.053 0.000 1.105 13 S HN 0.472 nan 8.310 nan 0.000 0.470 14 D N 2.186 122.574 120.400 -0.020 0.000 2.584 14 D HA 0.344 4.984 4.640 0.000 0.000 0.238 14 D C -0.436 175.862 176.300 -0.002 0.000 1.302 14 D CA -0.217 53.777 54.000 -0.010 0.000 0.884 14 D CB 0.287 41.079 40.800 -0.013 0.000 1.456 14 D HN 0.553 nan 8.370 nan 0.000 0.528 15 K N 1.561 121.964 120.400 0.006 0.000 2.585 15 K HA 0.283 4.604 4.320 0.000 0.000 0.210 15 K C 0.475 177.086 176.600 0.018 0.000 1.294 15 K CA -0.208 56.085 56.287 0.010 0.000 1.025 15 K CB 1.078 33.583 32.500 0.008 0.000 1.076 15 K HN 0.262 nan 8.250 nan 0.000 0.613 16 M N 1.176 120.792 119.600 0.026 0.000 2.573 16 M HA 0.203 4.683 4.480 0.000 0.000 0.309 16 M C -0.277 176.046 176.300 0.038 0.000 1.202 16 M CA -0.320 55.002 55.300 0.037 0.000 0.975 16 M CB 1.362 33.996 32.600 0.056 0.000 1.600 16 M HN -0.072 nan 8.290 nan 0.000 0.479 17 E N 2.092 122.317 120.200 0.042 0.000 2.081 17 E HA 0.045 4.395 4.350 0.000 0.000 0.270 17 E C -0.211 176.428 176.600 0.066 0.000 1.180 17 E CA 0.202 56.628 56.400 0.043 0.000 0.926 17 E CB 0.150 29.874 29.700 0.041 0.000 1.035 17 E HN 0.538 nan 8.360 nan 0.000 0.418 18 K N 0.215 120.643 120.400 0.047 0.000 3.575 18 K HA -0.169 4.151 4.320 0.000 0.000 0.272 18 K C -0.099 176.552 176.600 0.084 0.000 1.019 18 K CA 1.149 57.461 56.287 0.042 0.000 1.123 18 K CB -1.095 31.472 32.500 0.111 0.000 1.364 18 K HN 0.311 nan 8.250 nan 0.000 0.482 19 S N 1.150 116.916 115.700 0.111 0.000 2.448 19 S HA 0.393 4.863 4.470 0.000 0.000 0.279 19 S C -0.141 174.507 174.600 0.080 0.000 1.195 19 S CA -0.336 57.941 58.200 0.128 0.000 1.051 19 S CB 0.597 63.874 63.200 0.127 0.000 0.948 19 S HN 0.142 nan 8.310 nan 0.000 0.493 20 I N 3.568 124.179 120.570 0.069 0.000 2.493 20 I HA 0.383 4.553 4.170 0.000 0.000 0.298 20 I C -0.341 175.766 176.117 -0.017 0.000 0.998 20 I CA -0.482 60.830 61.300 0.019 0.000 1.137 20 I CB 1.891 39.893 38.000 0.004 0.000 1.310 20 I HN 0.303 nan 8.210 nan 0.000 0.445 21 V N 6.560 126.427 119.914 -0.079 0.000 2.483 21 V HA 0.629 4.749 4.120 0.000 0.000 0.295 21 V C -0.164 175.834 176.094 -0.160 0.000 1.035 21 V CA -0.622 61.558 62.300 -0.200 0.000 0.896 21 V CB 1.679 33.356 31.823 -0.243 0.000 0.986 21 V HN 0.444 nan 8.190 nan 0.000 0.447 22 V N 2.466 122.263 119.914 -0.194 0.000 3.074 22 V HA 0.914 5.034 4.120 0.000 0.000 0.314 22 V C -0.013 175.980 176.094 -0.167 0.000 1.117 22 V CA -0.792 61.419 62.300 -0.150 0.000 1.014 22 V CB 2.154 33.900 31.823 -0.128 0.000 1.057 22 V HN 0.988 nan 8.190 nan 0.000 0.438 23 A N 2.700 125.442 122.820 -0.130 0.000 2.332 23 A HA 0.862 5.183 4.320 0.000 0.000 0.300 23 A C -1.227 176.288 177.584 -0.115 0.000 1.153 23 A CA -0.284 51.681 52.037 -0.121 0.000 0.764 23 A CB 0.527 19.472 19.000 -0.092 0.000 1.174 23 A HN 0.597 nan 8.150 nan 0.000 0.467 24 I N 2.454 122.944 120.570 -0.133 0.000 2.339 24 I HA 0.279 4.449 4.170 0.000 0.000 0.290 24 I C 0.352 176.399 176.117 -0.117 0.000 0.994 24 I CA 0.089 61.312 61.300 -0.128 0.000 1.191 24 I CB 1.580 39.488 38.000 -0.154 0.000 1.343 24 I HN 0.675 nan 8.210 nan 0.000 0.458 25 E N 6.911 127.038 120.200 -0.123 0.000 2.314 25 E HA 0.782 5.132 4.350 0.000 0.000 0.262 25 E C -0.556 175.927 176.600 -0.195 0.000 1.093 25 E CA -0.953 55.366 56.400 -0.135 0.000 0.908 25 E CB 1.379 30.997 29.700 -0.137 0.000 1.091 25 E HN 0.514 nan 8.360 nan 0.000 0.425 26 R N 0.308 120.686 120.500 -0.204 0.000 2.633 26 R HA 0.304 4.644 4.340 0.000 0.000 0.256 26 R C -1.373 174.872 176.300 -0.092 0.000 1.131 26 R CA -0.746 55.217 56.100 -0.230 0.000 0.994 26 R CB 0.166 30.405 30.300 -0.101 0.000 1.261 26 R HN 0.201 nan 8.270 nan 0.000 0.446 27 F N 1.291 121.287 119.950 0.077 0.000 2.399 27 F HA 0.672 5.199 4.527 0.000 0.000 0.313 27 F C 0.633 176.523 175.800 0.150 0.000 1.202 27 F CA -0.890 57.193 58.000 0.138 0.000 1.192 27 F CB 1.243 40.355 39.000 0.187 0.000 1.256 27 F HN 0.336 nan 8.300 nan 0.000 0.558 28 V N 1.452 121.602 119.914 0.393 0.000 2.871 28 V HA 0.218 4.338 4.120 0.000 0.000 0.283 28 V C -1.000 174.997 176.094 -0.161 0.000 1.422 28 V CA -1.207 61.173 62.300 0.134 0.000 0.943 28 V CB 1.564 33.412 31.823 0.041 0.000 1.125 28 V HN 0.809 nan 8.190 nan 0.000 0.440 29 K N 5.965 126.037 120.400 -0.547 0.000 2.368 29 K HA 0.230 4.550 4.320 0.000 0.000 0.282 29 K C -0.058 176.320 176.600 -0.371 0.000 1.035 29 K CA -0.317 55.386 56.287 -0.974 0.000 0.973 29 K CB 0.362 32.231 32.500 -1.051 0.000 0.957 29 K HN 0.920 nan 8.250 nan 0.000 0.474 30 H N 6.385 125.264 119.070 -0.318 0.000 2.975 30 H HA 0.045 4.601 4.556 0.000 0.000 0.303 30 H C -1.847 173.364 175.328 -0.196 0.000 1.023 30 H CA -1.757 54.178 56.048 -0.189 0.000 1.473 30 H CB 1.147 30.860 29.762 -0.081 0.000 1.498 30 H HN 0.534 nan 8.280 nan 0.000 0.549 31 P HA -0.009 nan 4.420 nan 0.000 0.301 31 P C 0.684 177.997 177.300 0.021 0.000 1.560 31 P CA 0.768 63.847 63.100 -0.035 0.000 0.784 31 P CB -0.306 31.328 31.700 -0.110 0.000 1.715 32 I N -4.286 116.319 120.570 0.059 0.000 4.430 32 I HA -0.058 4.112 4.170 0.000 0.000 0.376 32 I C 0.378 176.543 176.117 0.080 0.000 0.649 32 I CA 0.069 61.359 61.300 -0.017 0.000 1.412 32 I CB -0.182 37.732 38.000 -0.144 0.000 3.360 32 I HN -0.210 nan 8.210 nan 0.000 0.988 33 Y N 0.611 120.812 120.300 -0.166 0.000 2.498 33 Y HA 0.331 4.881 4.550 -0.000 0.000 0.259 33 Y C 1.998 177.836 175.900 -0.104 0.000 1.086 33 Y CA 0.356 58.304 58.100 -0.254 0.000 1.287 33 Y CB 1.134 39.235 38.460 -0.599 0.000 1.146 33 Y HN 0.385 nan 8.280 nan 0.000 0.523 34 G N 1.142 109.996 108.800 0.091 0.000 2.812 34 G HA2 -0.394 3.566 3.960 0.000 0.000 0.219 34 G HA3 -0.394 3.566 3.960 0.000 0.000 0.219 34 G C 0.365 175.238 174.900 -0.045 0.000 1.275 34 G CA 0.206 45.309 45.100 0.005 0.000 0.769 34 G HN 0.216 nan 8.290 nan 0.000 0.527 35 K N 1.332 121.782 120.400 0.083 0.000 2.513 35 K HA 0.143 4.463 4.320 0.000 0.000 0.275 35 K C -0.329 176.312 176.600 0.069 0.000 1.025 35 K CA 0.229 56.593 56.287 0.129 0.000 1.125 35 K CB -0.547 32.034 32.500 0.136 0.000 0.843 35 K HN 0.188 nan 8.250 nan 0.000 0.486 36 F N 6.776 126.745 119.950 0.031 0.000 2.640 36 F HA 0.247 4.774 4.527 0.000 0.000 0.354 36 F C 0.038 175.864 175.800 0.043 0.000 1.213 36 F CA -0.596 57.418 58.000 0.023 0.000 1.314 36 F CB -0.499 38.456 39.000 -0.075 0.000 1.679 36 F HN 0.334 nan 8.300 nan 0.000 0.622 37 I N 1.712 122.390 120.570 0.180 0.000 2.668 37 I HA -0.022 4.148 4.170 0.000 0.000 0.285 37 I C 0.834 177.088 176.117 0.228 0.000 1.168 37 I CA -0.030 61.373 61.300 0.172 0.000 1.424 37 I CB 0.157 38.239 38.000 0.136 0.000 1.377 37 I HN 0.235 nan 8.210 nan 0.000 0.560 38 K N 6.516 127.084 120.400 0.279 0.000 2.368 38 K HA 0.244 4.564 4.320 0.000 0.000 0.282 38 K C -0.405 176.281 176.600 0.144 0.000 1.035 38 K CA -0.263 56.217 56.287 0.321 0.000 0.973 38 K CB 0.723 33.443 32.500 0.366 0.000 0.957 38 K HN 0.495 nan 8.250 nan 0.000 0.474 39 R N 1.135 121.686 120.500 0.085 0.000 2.873 39 R HA 0.501 4.841 4.340 0.000 0.000 0.264 39 R C -0.979 175.313 176.300 -0.014 0.000 1.026 39 R CA -0.365 55.751 56.100 0.028 0.000 1.002 39 R CB 1.832 32.140 30.300 0.014 0.000 1.174 39 R HN 0.666 nan 8.270 nan 0.000 0.488 40 T N 0.178 114.716 114.554 -0.026 0.000 2.906 40 T HA 0.617 4.967 4.350 0.000 0.000 0.295 40 T C -1.129 173.535 174.700 -0.061 0.000 1.061 40 T CA -0.680 61.390 62.100 -0.051 0.000 1.000 40 T CB 1.942 70.783 68.868 -0.045 0.000 1.103 40 T HN 0.466 nan 8.240 nan 0.000 0.486 41 T N 2.472 116.973 114.554 -0.088 0.000 3.011 41 T HA 0.383 4.733 4.350 0.000 0.000 0.303 41 T C -0.613 174.003 174.700 -0.139 0.000 0.997 41 T CA -0.845 61.194 62.100 -0.102 0.000 1.007 41 T CB 1.242 70.043 68.868 -0.112 0.000 1.017 41 T HN 0.371 nan 8.240 nan 0.000 0.443 42 K N 2.485 122.810 120.400 -0.125 0.000 2.174 42 K HA 0.642 4.962 4.320 0.000 0.000 0.275 42 K C -0.861 175.616 176.600 -0.205 0.000 1.015 42 K CA -0.708 55.476 56.287 -0.172 0.000 0.933 42 K CB 0.872 33.281 32.500 -0.152 0.000 1.025 42 K HN 0.208 nan 8.250 nan 0.000 0.463 43 L N 1.602 122.646 121.223 -0.297 0.000 2.303 43 L HA 0.351 4.691 4.340 0.000 0.000 0.256 43 L C -1.068 175.600 176.870 -0.337 0.000 1.034 43 L CA -0.651 54.029 54.840 -0.266 0.000 0.832 43 L CB 1.769 43.553 42.059 -0.457 0.000 1.403 43 L HN 0.571 nan 8.230 nan 0.000 0.419 44 H N -0.009 119.011 119.070 -0.082 0.000 2.645 44 H HA 0.544 5.100 4.556 0.000 0.000 0.257 44 H C -0.508 174.861 175.328 0.069 0.000 1.269 44 H CA -0.611 55.437 56.048 -0.000 0.000 1.409 44 H CB 0.651 30.424 29.762 0.018 0.000 1.434 44 H HN 0.166 nan 8.280 nan 0.000 0.505 45 V N 0.888 120.883 119.914 0.136 0.000 3.319 45 V HA 0.022 4.143 4.120 0.000 0.000 0.303 45 V C 0.429 176.654 176.094 0.217 0.000 1.094 45 V CA -0.385 62.031 62.300 0.193 0.000 1.106 45 V CB 0.606 32.505 31.823 0.127 0.000 1.099 45 V HN 0.732 nan 8.190 nan 0.000 0.476 46 H N 1.265 120.400 119.070 0.108 0.000 2.638 46 H HA 0.422 4.978 4.556 0.001 0.000 0.303 46 H C -0.914 174.448 175.328 0.056 0.000 1.034 46 H CA -0.832 55.261 56.048 0.076 0.000 1.225 46 H CB 0.660 30.465 29.762 0.071 0.000 1.394 46 H HN 0.640 nan 8.280 nan 0.000 0.477 47 D N 4.333 124.583 120.400 -0.251 0.000 2.622 47 D HA 0.065 4.706 4.640 0.000 0.000 0.262 47 D C 0.978 177.069 176.300 -0.348 0.000 1.189 47 D CA -0.230 53.616 54.000 -0.257 0.000 0.985 47 D CB 0.305 41.048 40.800 -0.095 0.000 0.994 47 D HN 0.640 nan 8.370 nan 0.000 0.513 48 E N 1.476 121.291 120.200 -0.642 0.000 2.086 48 E HA -0.210 4.140 4.350 0.000 0.000 0.200 48 E C 0.795 177.319 176.600 -0.128 0.000 1.012 48 E CA 0.969 57.157 56.400 -0.353 0.000 0.812 48 E CB 0.247 29.812 29.700 -0.225 0.000 0.743 48 E HN 0.517 nan 8.360 nan 0.000 0.453 49 N N 0.545 119.179 118.700 -0.111 0.000 2.398 49 N HA -0.056 4.684 4.740 0.000 0.000 0.188 49 N C -0.170 175.313 175.510 -0.046 0.000 1.122 49 N CA 0.416 53.433 53.050 -0.056 0.000 0.866 49 N CB -0.025 38.437 38.487 -0.042 0.000 0.970 49 N HN 0.183 nan 8.380 nan 0.000 0.462 50 N N 0.870 119.534 118.700 -0.060 0.000 2.713 50 N HA -0.232 4.509 4.740 0.000 0.000 0.251 50 N C 0.857 176.349 175.510 -0.030 0.000 1.117 50 N CA 1.083 54.110 53.050 -0.038 0.000 0.770 50 N CB -1.163 37.311 38.487 -0.021 0.000 1.137 50 N HN 0.611 nan 8.380 nan 0.000 0.566 51 E N -0.753 119.427 120.200 -0.034 0.000 2.171 51 E HA -0.207 4.143 4.350 0.000 0.000 0.197 51 E C 0.880 177.468 176.600 -0.020 0.000 0.997 51 E CA 1.338 57.723 56.400 -0.024 0.000 0.810 51 E CB -0.365 29.320 29.700 -0.025 0.000 0.738 51 E HN 0.666 nan 8.360 nan 0.000 0.467 52 C N 0.438 119.724 119.300 -0.023 0.000 2.370 52 C HA 0.832 5.292 4.460 0.000 0.000 0.354 52 C C 0.824 175.804 174.990 -0.016 0.000 1.218 52 C CA -0.288 58.719 59.018 -0.018 0.000 2.154 52 C CB 0.901 28.631 27.740 -0.017 0.000 2.391 52 C HN 0.312 nan 8.230 nan 0.000 0.540 53 G N 1.367 110.159 108.800 -0.014 0.000 3.016 53 G HA2 0.613 4.573 3.960 0.000 0.000 0.270 53 G HA3 0.613 4.573 3.960 0.000 0.000 0.270 53 G C -0.858 174.032 174.900 -0.016 0.000 1.352 53 G CA -1.012 44.080 45.100 -0.013 0.000 1.060 53 G HN 1.121 nan 8.290 nan 0.000 0.538 54 I N -0.316 120.245 120.570 -0.015 0.000 2.638 54 I HA 0.414 4.584 4.170 0.000 0.000 0.286 54 I C 1.423 177.530 176.117 -0.017 0.000 1.088 54 I CA 1.450 62.739 61.300 -0.018 0.000 1.397 54 I CB 1.120 39.110 38.000 -0.017 0.000 1.414 54 I HN 1.116 nan 8.210 nan 0.000 0.566 55 G N 4.600 113.388 108.800 -0.020 0.000 2.320 55 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 55 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 55 G C 0.024 174.913 174.900 -0.018 0.000 1.033 55 G CA 0.243 45.332 45.100 -0.018 0.000 0.620 55 G HN 0.689 nan 8.290 nan 0.000 0.517 56 D N 0.085 120.475 120.400 -0.017 0.000 2.449 56 D HA 0.392 5.032 4.640 0.000 0.000 0.236 56 D C 0.674 176.963 176.300 -0.018 0.000 1.149 56 D CA 0.309 54.300 54.000 -0.015 0.000 0.878 56 D CB 1.336 42.128 40.800 -0.014 0.000 1.198 56 D HN 0.217 nan 8.370 nan 0.000 0.446 57 V N 2.703 122.608 119.914 -0.015 0.000 2.154 57 V HA 0.126 4.246 4.120 0.000 0.000 0.265 57 V C 0.078 176.165 176.094 -0.012 0.000 1.293 57 V CA -0.555 61.735 62.300 -0.017 0.000 1.205 57 V CB -0.173 31.641 31.823 -0.014 0.000 1.306 57 V HN 0.405 nan 8.190 nan 0.000 0.479 58 V N 0.801 120.708 119.914 -0.012 0.000 2.686 58 V HA 0.635 4.755 4.120 0.000 0.000 0.295 58 V C 0.008 176.105 176.094 0.005 0.000 1.057 58 V CA -0.475 61.824 62.300 -0.002 0.000 1.012 58 V CB 1.780 33.602 31.823 -0.002 0.000 1.006 58 V HN 0.783 nan 8.190 nan 0.000 0.477 59 E N 4.779 124.992 120.200 0.020 0.000 2.207 59 E HA 0.643 4.993 4.350 0.000 0.000 0.270 59 E C -1.167 175.476 176.600 0.072 0.000 0.927 59 E CA -0.860 55.564 56.400 0.040 0.000 0.799 59 E CB 2.158 31.879 29.700 0.036 0.000 1.172 59 E HN 0.891 nan 8.360 nan 0.000 0.404 60 I N -0.448 120.199 120.570 0.128 0.000 3.509 60 I HA 0.667 4.837 4.170 0.000 0.000 0.311 60 I C -1.414 174.861 176.117 0.264 0.000 1.178 60 I CA -1.260 60.156 61.300 0.192 0.000 0.963 60 I CB 1.202 39.354 38.000 0.254 0.000 1.352 60 I HN 0.846 nan 8.210 nan 0.000 0.482 61 R N 0.175 120.820 120.500 0.240 0.000 2.739 61 R HA 0.572 4.912 4.340 0.000 0.000 0.271 61 R C -1.032 175.025 176.300 -0.405 0.000 1.010 61 R CA -0.774 55.327 56.100 0.002 0.000 0.897 61 R CB 1.366 31.630 30.300 -0.059 0.000 1.236 61 R HN 0.707 nan 8.270 nan 0.000 0.466 62 E N 0.886 120.414 120.200 -1.121 0.000 2.383 62 E HA 0.329 4.679 4.350 0.000 0.000 0.264 62 E C -0.572 175.660 176.600 -0.613 0.000 1.050 62 E CA -0.282 55.232 56.400 -1.476 0.000 0.896 62 E CB 0.760 29.633 29.700 -1.379 0.000 0.982 62 E HN 0.737 nan 8.360 nan 0.000 0.424 63 C N 2.094 121.125 119.300 -0.447 0.000 3.292 63 C HA 0.547 5.007 4.460 0.000 0.000 0.369 63 C C -0.169 174.735 174.990 -0.144 0.000 1.664 63 C CA -1.191 57.700 59.018 -0.212 0.000 1.204 63 C CB 0.562 28.234 27.740 -0.113 0.000 1.978 63 C HN 0.949 nan 8.230 nan 0.000 0.435 64 R N 2.092 122.539 120.500 -0.089 0.000 2.585 64 R HA 0.236 4.576 4.340 0.000 0.000 0.275 64 R C -2.034 174.237 176.300 -0.048 0.000 1.018 64 R CA -0.286 55.777 56.100 -0.063 0.000 1.072 64 R CB 0.424 30.694 30.300 -0.050 0.000 0.953 64 R HN 0.661 nan 8.270 nan 0.000 0.419 65 P HA -0.019 nan 4.420 nan 0.000 0.264 65 P C -0.142 177.140 177.300 -0.031 0.000 1.236 65 P CA 0.186 63.278 63.100 -0.013 0.000 0.811 65 P CB 0.492 32.188 31.700 -0.006 0.000 0.840 66 L N 2.192 123.391 121.223 -0.040 0.000 2.492 66 L HA 0.156 4.496 4.340 0.000 0.000 0.223 66 L C 1.393 178.226 176.870 -0.063 0.000 1.132 66 L CA 1.034 55.823 54.840 -0.086 0.000 0.850 66 L CB -0.736 41.219 42.059 -0.172 0.000 0.966 66 L HN 0.488 nan 8.230 nan 0.000 0.454 67 S N -2.054 113.625 115.700 -0.034 0.000 2.631 67 S HA 0.243 4.713 4.470 0.000 0.000 0.267 67 S C -1.376 173.206 174.600 -0.030 0.000 1.096 67 S CA -0.976 57.205 58.200 -0.031 0.000 0.911 67 S CB 0.302 63.482 63.200 -0.032 0.000 1.175 67 S HN 0.047 nan 8.310 nan 0.000 0.478 68 K N 1.665 122.039 120.400 -0.044 0.000 2.436 68 K HA 0.298 4.618 4.320 0.000 0.000 0.275 68 K C 1.236 177.766 176.600 -0.117 0.000 0.999 68 K CA 1.019 57.268 56.287 -0.064 0.000 0.980 68 K CB 0.220 32.680 32.500 -0.067 0.000 0.919 68 K HN 1.034 nan 8.250 nan 0.000 0.484 69 T N -1.396 113.080 114.554 -0.130 0.000 10.649 69 T HA -0.345 4.005 4.350 0.000 0.000 0.405 69 T C 0.293 174.940 174.700 -0.089 0.000 1.545 69 T CA 1.785 63.741 62.100 -0.240 0.000 2.508 69 T CB -1.059 67.365 68.868 -0.739 0.000 2.850 69 T HN 0.669 nan 8.240 nan 0.000 1.062 70 K N 1.439 121.823 120.400 -0.026 0.000 2.273 70 K HA 0.565 4.885 4.320 0.000 0.000 0.287 70 K C -0.078 176.597 176.600 0.125 0.000 1.089 70 K CA 0.219 56.562 56.287 0.093 0.000 0.909 70 K CB 0.356 32.892 32.500 0.059 0.000 1.123 70 K HN 0.305 nan 8.250 nan 0.000 0.473 71 S N 3.450 119.306 115.700 0.259 0.000 3.051 71 S HA 0.159 4.629 4.470 0.000 0.000 0.250 71 S C -1.601 173.160 174.600 0.268 0.000 0.906 71 S CA -0.639 57.702 58.200 0.234 0.000 1.234 71 S CB 0.195 63.533 63.200 0.230 0.000 1.175 71 S HN 0.548 nan 8.310 nan 0.000 0.635 72 W N 1.302 122.634 121.300 0.054 0.000 2.839 72 W HA 0.578 5.238 4.660 -0.001 0.000 0.334 72 W C -0.395 176.173 176.519 0.082 0.000 1.064 72 W CA -0.472 56.906 57.345 0.056 0.000 1.236 72 W CB 1.129 30.619 29.460 0.050 0.000 1.405 72 W HN -0.209 nan 8.180 nan 0.000 0.478 73 T N 4.832 119.523 114.554 0.227 0.000 2.824 73 T HA 0.353 4.703 4.350 0.000 0.000 0.280 73 T C -0.526 174.266 174.700 0.152 0.000 0.995 73 T CA -0.637 61.577 62.100 0.190 0.000 1.009 73 T CB 0.882 69.832 68.868 0.135 0.000 0.955 73 T HN 0.332 nan 8.240 nan 0.000 0.452 74 L N 5.864 127.154 121.223 0.111 0.000 2.416 74 L HA 0.290 4.630 4.340 0.000 0.000 0.272 74 L C 0.952 177.849 176.870 0.045 0.000 1.161 74 L CA 0.225 55.108 54.840 0.072 0.000 0.845 74 L CB 0.590 42.667 42.059 0.030 0.000 1.119 74 L HN 0.640 nan 8.230 nan 0.000 0.464 75 V N 4.149 124.090 119.914 0.045 0.000 2.543 75 V HA 0.318 4.438 4.120 0.000 0.000 0.232 75 V C 1.037 177.141 176.094 0.016 0.000 1.087 75 V CA 0.265 62.582 62.300 0.029 0.000 1.113 75 V CB -0.495 31.347 31.823 0.032 0.000 0.779 75 V HN 0.953 nan 8.190 nan 0.000 0.495 76 R N -0.185 120.325 120.500 0.017 0.000 2.987 76 R HA 0.824 5.164 4.340 0.000 0.000 0.248 76 R C -1.641 174.663 176.300 0.007 0.000 1.264 76 R CA -0.740 55.366 56.100 0.009 0.000 1.026 76 R CB 1.847 32.152 30.300 0.008 0.000 1.286 76 R HN 0.099 nan 8.270 nan 0.000 0.483 77 V N 1.920 121.835 119.914 0.003 0.000 2.326 77 V HA 0.160 4.280 4.120 0.000 0.000 0.281 77 V C 0.942 177.036 176.094 -0.000 0.000 1.015 77 V CA -0.758 61.542 62.300 -0.000 0.000 0.823 77 V CB 1.343 33.164 31.823 -0.004 0.000 1.009 77 V HN 0.731 nan 8.190 nan 0.000 0.436 78 V N 2.519 122.433 119.914 0.000 0.000 2.548 78 V HA 0.024 4.144 4.120 0.000 0.000 0.249 78 V C 0.811 176.903 176.094 -0.003 0.000 1.055 78 V CA 1.311 63.610 62.300 -0.000 0.000 1.065 78 V CB -0.247 31.576 31.823 -0.001 0.000 0.681 78 V HN 0.894 nan 8.190 nan 0.000 0.462 79 E N -0.370 119.827 120.200 -0.005 0.000 2.294 79 E HA 0.383 4.733 4.350 0.000 0.000 0.272 79 E C -0.241 176.355 176.600 -0.007 0.000 0.896 79 E CA -0.553 55.844 56.400 -0.005 0.000 0.802 79 E CB 1.230 30.926 29.700 -0.007 0.000 1.267 79 E HN 0.248 nan 8.360 nan 0.000 0.406 80 K N 2.849 123.245 120.400 -0.006 0.000 3.077 80 K HA 0.546 4.866 4.320 0.000 0.000 0.269 80 K C 0.110 176.706 176.600 -0.007 0.000 0.973 80 K CA 0.327 56.610 56.287 -0.007 0.000 1.162 80 K CB -0.674 31.823 32.500 -0.006 0.000 1.079 80 K HN 0.611 nan 8.250 nan 0.000 0.456 81 A N -1.516 121.299 122.820 -0.008 0.000 2.490 81 A HA -0.134 4.186 4.320 0.000 0.000 0.684 81 A C 0.162 177.742 177.584 -0.007 0.000 0.174 81 A CA 0.016 52.047 52.037 -0.009 0.000 0.057 81 A CB -1.097 17.897 19.000 -0.010 0.000 3.963 81 A HN 0.344 nan 8.150 nan 0.000 0.547 82 V N 0.000 119.910 119.914 -0.007 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 82 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556