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 2v48_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.258 177.300 -0.070 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 3 K N 1.813 122.161 120.400 -0.087 0.000 2.165 3 K HA 0.120 4.440 4.320 0.000 0.000 0.270 3 K C 0.532 177.038 176.600 -0.157 0.000 1.091 3 K CA -0.304 55.903 56.287 -0.134 0.000 1.019 3 K CB 0.243 32.660 32.500 -0.137 0.000 1.101 3 K HN 0.300 nan 8.250 nan 0.000 0.397 4 K N 1.525 121.830 120.400 -0.158 0.000 2.619 4 K HA -0.131 4.189 4.320 0.000 0.000 0.278 4 K C -0.660 175.829 176.600 -0.186 0.000 0.969 4 K CA 0.530 56.731 56.287 -0.143 0.000 1.042 4 K CB 0.415 32.841 32.500 -0.124 0.000 0.845 4 K HN 0.232 nan 8.250 nan 0.000 0.497 5 V N 5.749 125.589 119.914 -0.123 0.000 2.686 5 V HA 0.426 4.546 4.120 0.000 0.000 0.306 5 V C -0.274 175.769 176.094 -0.085 0.000 1.065 5 V CA -0.840 61.390 62.300 -0.116 0.000 0.894 5 V CB 1.488 33.260 31.823 -0.085 0.000 1.004 5 V HN 0.683 nan 8.190 nan 0.000 0.424 6 L N 2.781 123.950 121.223 -0.091 0.000 2.260 6 L HA 0.893 5.234 4.340 0.000 0.000 0.265 6 L C -0.332 176.496 176.870 -0.070 0.000 1.015 6 L CA -0.561 54.224 54.840 -0.091 0.000 0.826 6 L CB 2.729 44.679 42.059 -0.181 0.000 1.373 6 L HN 0.648 nan 8.230 nan 0.000 0.450 7 T N -0.339 114.179 114.554 -0.061 0.000 3.295 7 T HA 0.621 4.971 4.350 0.000 0.000 0.331 7 T C -0.476 174.208 174.700 -0.027 0.000 1.142 7 T CA -0.556 61.521 62.100 -0.038 0.000 1.078 7 T CB 1.908 70.763 68.868 -0.021 0.000 1.150 7 T HN 0.934 nan 8.240 nan 0.000 0.465 8 G N 0.950 109.737 108.800 -0.021 0.000 2.731 8 G HA2 0.702 4.662 3.960 0.000 0.000 0.309 8 G HA3 0.702 4.662 3.960 0.000 0.000 0.309 8 G C -1.195 173.700 174.900 -0.008 0.000 1.273 8 G CA -0.556 44.537 45.100 -0.011 0.000 0.798 8 G HN 0.721 nan 8.290 nan 0.000 0.509 9 V N -0.672 119.236 119.914 -0.010 0.000 3.234 9 V HA 0.640 4.760 4.120 0.000 0.000 0.317 9 V C 0.328 176.418 176.094 -0.007 0.000 1.081 9 V CA -0.719 61.581 62.300 -0.001 0.000 1.037 9 V CB 1.567 33.394 31.823 0.006 0.000 1.148 9 V HN 0.521 nan 8.190 nan 0.000 0.453 10 V N 0.922 120.843 119.914 0.012 0.000 2.539 10 V HA 0.400 4.520 4.120 0.000 0.000 0.292 10 V C 0.510 176.619 176.094 0.026 0.000 1.045 10 V CA 0.183 62.493 62.300 0.017 0.000 0.945 10 V CB 1.544 33.392 31.823 0.041 0.000 0.993 10 V HN 0.794 nan 8.190 nan 0.000 0.464 11 V N -0.026 119.902 119.914 0.025 0.000 3.440 11 V HA 0.510 4.630 4.120 0.000 0.000 0.301 11 V C 0.037 176.191 176.094 0.099 0.000 1.555 11 V CA 0.145 62.487 62.300 0.071 0.000 1.095 11 V CB 0.382 32.200 31.823 -0.009 0.000 0.936 11 V HN 0.775 nan 8.190 nan 0.000 0.452 12 S N 2.248 117.985 115.700 0.062 0.000 2.333 12 S HA 0.257 4.728 4.470 0.000 0.000 0.250 12 S C -0.242 174.384 174.600 0.043 0.000 0.959 12 S CA 0.267 58.504 58.200 0.060 0.000 1.037 12 S CB 1.022 64.259 63.200 0.062 0.000 1.215 12 S HN 0.650 nan 8.310 nan 0.000 0.410 13 D N 3.025 123.452 120.400 0.045 0.000 2.379 13 D HA 0.064 4.705 4.640 0.000 0.000 0.208 13 D C 0.096 176.417 176.300 0.034 0.000 1.065 13 D CA -0.208 53.816 54.000 0.041 0.000 0.848 13 D CB 0.078 40.905 40.800 0.046 0.000 0.949 13 D HN 0.439 nan 8.370 nan 0.000 0.509 14 K N 0.857 121.277 120.400 0.034 0.000 2.408 14 K HA 0.252 4.572 4.320 0.000 0.000 0.231 14 K C 0.002 176.617 176.600 0.026 0.000 1.261 14 K CA 0.173 56.477 56.287 0.029 0.000 1.193 14 K CB -0.165 32.353 32.500 0.030 0.000 1.431 14 K HN 0.236 nan 8.250 nan 0.000 0.243 15 M N -0.110 119.505 119.600 0.025 0.000 3.069 15 M HA 0.084 4.564 4.480 0.000 0.000 0.274 15 M C -1.704 174.611 176.300 0.024 0.000 1.146 15 M CA -0.679 54.635 55.300 0.024 0.000 0.807 15 M CB 1.819 34.433 32.600 0.024 0.000 1.621 15 M HN 0.151 nan 8.290 nan 0.000 0.521 16 Q N 1.706 121.522 119.800 0.026 0.000 2.257 16 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 16 Q C -0.528 175.493 176.000 0.035 0.000 0.920 16 Q CA -0.449 55.371 55.803 0.029 0.000 0.927 16 Q CB 1.213 29.969 28.738 0.031 0.000 1.229 16 Q HN 0.611 nan 8.270 nan 0.000 0.433 17 K N -0.003 120.409 120.400 0.021 0.000 3.013 17 K HA -0.218 4.103 4.320 0.000 0.000 0.275 17 K C -0.468 176.119 176.600 -0.021 0.000 1.086 17 K CA 1.187 57.470 56.287 -0.006 0.000 0.814 17 K CB -1.403 31.140 32.500 0.072 0.000 1.212 17 K HN 0.679 nan 8.250 nan 0.000 0.468 18 T N -0.720 113.839 114.554 0.008 0.000 2.883 18 T HA 0.671 5.022 4.350 0.000 0.000 0.296 18 T C -0.533 174.171 174.700 0.006 0.000 1.117 18 T CA -0.404 61.709 62.100 0.020 0.000 1.006 18 T CB 2.676 71.577 68.868 0.056 0.000 1.191 18 T HN 0.165 nan 8.240 nan 0.000 0.508 19 V N -1.695 118.220 119.914 0.002 0.000 3.048 19 V HA 0.763 4.883 4.120 0.000 0.000 0.303 19 V C -0.582 175.511 176.094 -0.001 0.000 1.214 19 V CA -0.946 61.354 62.300 -0.001 0.000 0.984 19 V CB 1.554 33.365 31.823 -0.019 0.000 1.054 19 V HN 0.886 nan 8.190 nan 0.000 0.430 20 T N 2.609 117.164 114.554 0.002 0.000 2.909 20 T HA 0.703 5.053 4.350 0.000 0.000 0.289 20 T C -0.349 174.341 174.700 -0.015 0.000 1.005 20 T CA -0.384 61.710 62.100 -0.009 0.000 1.084 20 T CB 1.491 70.355 68.868 -0.008 0.000 0.975 20 T HN 0.966 nan 8.240 nan 0.000 0.509 21 V N 3.919 123.825 119.914 -0.013 0.000 2.498 21 V HA 0.243 4.364 4.120 0.000 0.000 0.283 21 V C -0.564 175.529 176.094 -0.002 0.000 1.015 21 V CA -0.913 61.383 62.300 -0.006 0.000 0.867 21 V CB 1.427 33.260 31.823 0.017 0.000 1.025 21 V HN 0.700 nan 8.190 nan 0.000 0.441 22 L N 6.773 127.942 121.223 -0.090 0.000 2.416 22 L HA 0.562 4.902 4.340 0.000 0.000 0.272 22 L C -0.275 176.580 176.870 -0.024 0.000 1.161 22 L CA 0.620 55.384 54.840 -0.128 0.000 0.845 22 L CB 1.254 43.142 42.059 -0.286 0.000 1.119 22 L HN 0.436 nan 8.230 nan 0.000 0.464 23 V N 5.049 124.983 119.914 0.033 0.000 2.488 23 V HA 0.433 4.553 4.120 0.000 0.000 0.293 23 V C -0.157 175.967 176.094 0.050 0.000 1.027 23 V CA -0.838 61.495 62.300 0.054 0.000 0.862 23 V CB 1.242 33.127 31.823 0.104 0.000 1.008 23 V HN 0.814 nan 8.190 nan 0.000 0.428 24 E N 4.243 124.457 120.200 0.024 0.000 2.314 24 E HA 0.820 5.170 4.350 0.000 0.000 0.262 24 E C -0.142 176.476 176.600 0.030 0.000 1.093 24 E CA -0.725 55.688 56.400 0.021 0.000 0.908 24 E CB 1.695 31.399 29.700 0.007 0.000 1.091 24 E HN 0.803 nan 8.360 nan 0.000 0.425 25 R N -0.236 120.279 120.500 0.025 0.000 2.907 25 R HA 0.385 4.725 4.340 0.000 0.000 0.266 25 R C -1.468 174.830 176.300 -0.003 0.000 1.031 25 R CA -0.891 55.233 56.100 0.040 0.000 0.904 25 R CB 1.051 31.406 30.300 0.092 0.000 1.358 25 R HN 0.613 nan 8.270 nan 0.000 0.438 26 Q N -0.472 119.341 119.800 0.020 0.000 2.874 26 Q HA 0.601 4.941 4.340 0.000 0.000 0.303 26 Q C -1.436 174.583 176.000 0.032 0.000 0.876 26 Q CA -1.088 54.643 55.803 -0.120 0.000 0.765 26 Q CB 1.864 30.539 28.738 -0.104 0.000 1.478 26 Q HN 0.692 nan 8.270 nan 0.000 0.434 27 F N -4.361 115.605 119.950 0.026 0.000 3.394 27 F HA 0.704 5.231 4.527 0.000 0.000 0.329 27 F C -3.345 172.478 175.800 0.037 0.000 1.063 27 F CA -2.006 56.008 58.000 0.024 0.000 0.832 27 F CB -0.074 38.933 39.000 0.011 0.000 1.530 27 F HN 0.346 nan 8.300 nan 0.000 0.459 28 P HA 0.229 nan 4.420 nan 0.000 0.296 28 P C -0.942 176.639 177.300 0.467 0.000 1.306 28 P CA -0.054 63.248 63.100 0.337 0.000 0.818 28 P CB 0.679 32.506 31.700 0.211 0.000 0.969 29 H N 6.671 125.902 119.070 0.268 0.000 3.064 29 H HA -0.030 4.526 4.556 0.000 0.000 0.329 29 H C -1.146 174.259 175.328 0.128 0.000 1.020 29 H CA -0.702 55.491 56.048 0.241 0.000 1.402 29 H CB 0.560 30.426 29.762 0.174 0.000 1.379 29 H HN 0.324 nan 8.280 nan 0.000 0.594 30 P HA -0.185 nan 4.420 nan 0.000 0.218 30 P C 1.293 178.639 177.300 0.077 0.000 1.146 30 P CA 1.083 64.133 63.100 -0.083 0.000 0.813 30 P CB 0.450 32.010 31.700 -0.234 0.000 0.778 31 L N -3.322 118.114 121.223 0.355 0.000 2.730 31 L HA 0.269 4.609 4.340 0.000 0.000 0.236 31 L C 1.880 178.747 176.870 -0.005 0.000 1.061 31 L CA 0.684 55.540 54.840 0.027 0.000 0.898 31 L CB -0.277 41.584 42.059 -0.331 0.000 1.270 31 L HN -0.232 nan 8.230 nan 0.000 0.500 32 Y N -0.849 119.468 120.300 0.028 0.000 2.481 32 Y HA 0.379 4.929 4.550 0.000 0.000 0.247 32 Y C 1.862 177.768 175.900 0.011 0.000 1.151 32 Y CA -0.144 57.840 58.100 -0.193 0.000 1.238 32 Y CB 0.421 38.543 38.460 -0.563 0.000 1.179 32 Y HN 0.203 nan 8.280 nan 0.000 0.524 33 G N 2.039 111.027 108.800 0.312 0.000 2.271 33 G HA2 -0.428 3.532 3.960 0.000 0.000 0.277 33 G HA3 -0.428 3.532 3.960 0.000 0.000 0.277 33 G C 0.558 175.574 174.900 0.192 0.000 1.004 33 G CA 0.980 46.229 45.100 0.247 0.000 0.679 33 G HN 0.449 nan 8.290 nan 0.000 0.540 34 K N 0.152 120.659 120.400 0.178 0.000 2.518 34 K HA 0.258 4.578 4.320 0.000 0.000 0.276 34 K C 0.720 177.370 176.600 0.084 0.000 0.974 34 K CA -0.335 56.013 56.287 0.101 0.000 0.986 34 K CB 0.355 32.898 32.500 0.072 0.000 0.901 34 K HN 0.023 nan 8.250 nan 0.000 0.497 35 V N 6.376 126.312 119.914 0.036 0.000 2.450 35 V HA 0.076 4.196 4.120 0.000 0.000 0.281 35 V C 0.323 176.380 176.094 -0.061 0.000 1.019 35 V CA 0.185 62.482 62.300 -0.005 0.000 1.062 35 V CB -0.629 31.190 31.823 -0.006 0.000 0.979 35 V HN 0.527 nan 8.190 nan 0.000 0.477 36 I N 3.593 124.056 120.570 -0.179 0.000 2.569 36 I HA 0.668 4.838 4.170 0.000 0.000 0.296 36 I C -0.238 175.657 176.117 -0.370 0.000 1.028 36 I CA -0.993 60.152 61.300 -0.259 0.000 1.082 36 I CB 1.876 39.700 38.000 -0.294 0.000 1.264 36 I HN 0.388 nan 8.210 nan 0.000 0.429 37 K N 4.151 124.420 120.400 -0.218 0.000 2.238 37 K HA 0.847 5.168 4.320 0.000 0.000 0.239 37 K C -0.697 175.826 176.600 -0.129 0.000 0.987 37 K CA -1.021 55.165 56.287 -0.168 0.000 0.857 37 K CB 2.881 35.331 32.500 -0.083 0.000 1.154 37 K HN 0.625 nan 8.250 nan 0.000 0.439 38 R N -0.446 120.012 120.500 -0.070 0.000 2.979 38 R HA 0.187 4.527 4.340 0.000 0.000 0.286 38 R C -1.787 174.523 176.300 0.018 0.000 0.972 38 R CA -0.242 55.849 56.100 -0.015 0.000 0.828 38 R CB 1.144 31.441 30.300 -0.005 0.000 1.368 38 R HN 0.941 nan 8.270 nan 0.000 0.511 39 S N 0.228 115.949 115.700 0.036 0.000 2.703 39 S HA 0.656 5.126 4.470 0.000 0.000 0.273 39 S C -1.707 172.911 174.600 0.031 0.000 1.178 39 S CA -0.918 57.308 58.200 0.043 0.000 0.838 39 S CB 2.000 65.212 63.200 0.019 0.000 1.178 39 S HN 0.681 nan 8.310 nan 0.000 0.494 40 K N -0.064 120.353 120.400 0.027 0.000 2.556 40 K HA 0.497 4.817 4.320 0.000 0.000 0.274 40 K C -1.914 174.643 176.600 -0.072 0.000 0.966 40 K CA -0.752 55.496 56.287 -0.065 0.000 0.865 40 K CB 1.841 34.267 32.500 -0.122 0.000 1.444 40 K HN 0.776 nan 8.250 nan 0.000 0.433 41 K N 1.827 122.100 120.400 -0.212 0.000 2.203 41 K HA 0.398 4.718 4.320 0.000 0.000 0.251 41 K C -1.344 175.077 176.600 -0.298 0.000 0.944 41 K CA -0.801 55.391 56.287 -0.158 0.000 0.829 41 K CB 1.386 33.781 32.500 -0.175 0.000 1.125 41 K HN 0.330 nan 8.250 nan 0.000 0.430 42 Y N 0.765 120.971 120.300 -0.157 0.000 2.499 42 Y HA 0.325 4.875 4.550 0.000 0.000 0.347 42 Y C -0.262 175.543 175.900 -0.158 0.000 0.987 42 Y CA -0.986 56.986 58.100 -0.213 0.000 1.044 42 Y CB 1.585 39.885 38.460 -0.267 0.000 1.245 42 Y HN 0.275 nan 8.280 nan 0.000 0.461 43 L N 3.645 124.849 121.223 -0.032 0.000 2.282 43 L HA 0.551 4.891 4.340 0.000 0.000 0.287 43 L C 0.125 177.024 176.870 0.049 0.000 1.075 43 L CA -0.578 54.259 54.840 -0.005 0.000 0.839 43 L CB 0.118 42.162 42.059 -0.025 0.000 1.219 43 L HN 0.704 nan 8.230 nan 0.000 0.434 44 A N 2.138 124.987 122.820 0.048 0.000 2.316 44 A HA 0.307 4.627 4.320 0.000 0.000 0.284 44 A C -0.564 177.059 177.584 0.064 0.000 1.115 44 A CA -0.423 51.649 52.037 0.059 0.000 0.812 44 A CB 0.282 19.270 19.000 -0.022 0.000 1.064 44 A HN 0.725 nan 8.150 nan 0.000 0.489 45 H N 1.349 120.426 119.070 0.011 0.000 2.820 45 H HA 0.408 4.964 4.556 0.001 0.000 0.278 45 H C -1.129 174.199 175.328 -0.000 0.000 1.142 45 H CA -0.244 55.813 56.048 0.015 0.000 1.346 45 H CB 0.470 30.252 29.762 0.033 0.000 1.438 45 H HN 0.527 nan 8.280 nan 0.000 0.473 46 D N 6.892 127.034 120.400 -0.430 0.000 2.460 46 D HA 0.167 4.807 4.640 0.000 0.000 0.232 46 D C -2.138 173.930 176.300 -0.387 0.000 1.079 46 D CA -2.523 51.301 54.000 -0.293 0.000 0.864 46 D CB 1.669 42.435 40.800 -0.058 0.000 1.048 46 D HN 0.390 nan 8.370 nan 0.000 0.523 47 P HA 0.147 nan 4.420 nan 0.000 0.257 47 P C -0.580 176.699 177.300 -0.036 0.000 1.281 47 P CA 0.212 63.189 63.100 -0.205 0.000 0.826 47 P CB 0.526 32.209 31.700 -0.028 0.000 1.237 48 E N -0.448 119.746 120.200 -0.010 0.000 4.172 48 E HA 0.093 4.444 4.350 0.000 0.000 0.197 48 E C -0.518 176.093 176.600 0.017 0.000 1.088 48 E CA -0.311 56.095 56.400 0.009 0.000 1.461 48 E CB -0.650 29.054 29.700 0.007 0.000 1.180 48 E HN 0.030 nan 8.360 nan 0.000 0.419 49 E N 2.158 122.380 120.200 0.036 0.000 1.106 49 E HA -0.280 4.070 4.350 0.000 0.000 0.171 49 E C 0.282 176.891 176.600 0.015 0.000 0.785 49 E CA 0.680 57.114 56.400 0.058 0.000 0.392 49 E CB -0.361 29.360 29.700 0.034 0.000 1.053 49 E HN 0.412 nan 8.360 nan 0.000 0.238 50 K N 0.080 120.458 120.400 -0.036 0.000 2.399 50 K HA 0.087 4.407 4.320 0.000 0.000 0.204 50 K C -0.479 175.859 176.600 -0.437 0.000 1.023 50 K CA -0.045 56.094 56.287 -0.246 0.000 1.127 50 K CB 0.431 32.723 32.500 -0.347 0.000 0.856 50 K HN 0.110 nan 8.250 nan 0.000 0.514 51 Y N 1.895 122.187 120.300 -0.014 0.000 2.326 51 Y HA 0.321 4.872 4.550 0.000 0.000 0.329 51 Y C 0.103 176.001 175.900 -0.004 0.000 0.973 51 Y CA -1.289 56.806 58.100 -0.008 0.000 1.162 51 Y CB 1.279 39.733 38.460 -0.009 0.000 1.147 51 Y HN -0.178 nan 8.280 nan 0.000 0.456 52 K N 1.644 122.110 120.400 0.110 0.000 2.488 52 K HA 0.407 4.727 4.320 0.000 0.000 0.255 52 K C -0.563 176.086 176.600 0.081 0.000 1.036 52 K CA -1.034 55.297 56.287 0.073 0.000 0.990 52 K CB 1.123 33.646 32.500 0.039 0.000 1.304 52 K HN 0.547 nan 8.250 nan 0.000 0.505 53 L N -0.050 121.209 121.223 0.060 0.000 2.418 53 L HA 0.353 4.693 4.340 0.000 0.000 0.265 53 L C 0.943 177.846 176.870 0.055 0.000 1.143 53 L CA 1.477 56.352 54.840 0.059 0.000 0.809 53 L CB 0.482 42.573 42.059 0.054 0.000 1.124 53 L HN 0.908 nan 8.230 nan 0.000 0.456 54 G N 1.805 110.638 108.800 0.055 0.000 2.143 54 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 54 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 54 G C -0.081 174.848 174.900 0.049 0.000 0.981 54 G CA 0.310 45.440 45.100 0.050 0.000 0.665 54 G HN 0.701 nan 8.290 nan 0.000 0.528 55 D N -0.877 119.559 120.400 0.060 0.000 2.388 55 D HA 0.612 5.252 4.640 0.000 0.000 0.254 55 D C 0.419 176.755 176.300 0.059 0.000 1.111 55 D CA -0.147 53.896 54.000 0.072 0.000 0.993 55 D CB 1.750 42.623 40.800 0.121 0.000 1.118 55 D HN 0.343 nan 8.370 nan 0.000 0.502 56 V N 0.494 120.445 119.914 0.061 0.000 2.487 56 V HA 0.658 4.778 4.120 0.000 0.000 0.298 56 V C -0.165 175.959 176.094 0.050 0.000 1.028 56 V CA -0.881 61.443 62.300 0.040 0.000 0.860 56 V CB 1.182 33.024 31.823 0.032 0.000 0.991 56 V HN 0.469 nan 8.190 nan 0.000 0.427 57 V N 0.935 120.860 119.914 0.019 0.000 3.114 57 V HA 0.711 4.832 4.120 0.000 0.000 0.308 57 V C -0.615 175.465 176.094 -0.024 0.000 1.168 57 V CA -0.803 61.499 62.300 0.004 0.000 1.015 57 V CB 2.178 33.959 31.823 -0.070 0.000 1.050 57 V HN 0.841 nan 8.190 nan 0.000 0.433 58 E N 2.550 122.737 120.200 -0.020 0.000 2.319 58 E HA 0.581 4.931 4.350 0.000 0.000 0.268 58 E C -1.157 175.413 176.600 -0.049 0.000 1.050 58 E CA -0.735 55.647 56.400 -0.030 0.000 0.878 58 E CB 1.735 31.425 29.700 -0.017 0.000 1.066 58 E HN 0.518 nan 8.360 nan 0.000 0.406 59 I N 2.706 123.247 120.570 -0.049 0.000 2.533 59 I HA 0.346 4.516 4.170 0.000 0.000 0.290 59 I C -0.358 175.712 176.117 -0.079 0.000 1.056 59 I CA -0.614 60.666 61.300 -0.033 0.000 1.057 59 I CB 1.553 39.564 38.000 0.019 0.000 1.240 59 I HN 0.546 nan 8.210 nan 0.000 0.423 60 I N 4.966 125.474 120.570 -0.103 0.000 2.460 60 I HA 0.356 4.526 4.170 0.000 0.000 0.298 60 I C 0.399 176.269 176.117 -0.411 0.000 0.989 60 I CA -0.459 60.717 61.300 -0.206 0.000 1.173 60 I CB 1.830 39.753 38.000 -0.128 0.000 1.338 60 I HN 0.700 nan 8.210 nan 0.000 0.456 61 E N 4.593 124.406 120.200 -0.646 0.000 2.422 61 E HA 0.242 4.592 4.350 0.000 0.000 0.260 61 E C -0.981 175.371 176.600 -0.414 0.000 1.108 61 E CA 0.067 55.889 56.400 -0.964 0.000 0.943 61 E CB 0.760 30.035 29.700 -0.708 0.000 0.961 61 E HN 0.732 nan 8.360 nan 0.000 0.443 62 S N 1.785 117.331 115.700 -0.256 0.000 2.843 62 S HA 0.353 4.824 4.470 0.000 0.000 0.301 62 S C -1.127 173.460 174.600 -0.023 0.000 1.206 62 S CA -0.979 57.168 58.200 -0.088 0.000 0.875 62 S CB 0.900 64.085 63.200 -0.026 0.000 1.248 62 S HN 0.591 nan 8.310 nan 0.000 0.555 63 R N 1.637 122.128 120.500 -0.014 0.000 2.357 63 R HA 0.408 4.748 4.340 0.000 0.000 0.296 63 R C -2.926 173.379 176.300 0.009 0.000 1.052 63 R CA -1.627 54.471 56.100 -0.004 0.000 0.988 63 R CB 0.066 30.355 30.300 -0.019 0.000 1.025 63 R HN 0.266 nan 8.270 nan 0.000 0.469 64 P HA -0.077 nan 4.420 nan 0.000 0.266 64 P C -0.129 177.166 177.300 -0.009 0.000 1.180 64 P CA 0.319 63.434 63.100 0.026 0.000 0.765 64 P CB 0.373 32.087 31.700 0.022 0.000 0.806 65 I N -0.443 120.122 120.570 -0.009 0.000 4.592 65 I HA 0.130 4.300 4.170 0.000 0.000 0.329 65 I C 0.446 176.554 176.117 -0.014 0.000 1.309 65 I CA 0.623 61.895 61.300 -0.047 0.000 1.243 65 I CB 0.237 38.181 38.000 -0.093 0.000 1.241 65 I HN 0.462 nan 8.210 nan 0.000 0.434 66 S N -0.816 114.887 115.700 0.005 0.000 2.688 66 S HA 0.290 4.761 4.470 0.000 0.000 0.269 66 S C -0.821 173.785 174.600 0.009 0.000 1.060 66 S CA -1.119 57.086 58.200 0.008 0.000 0.844 66 S CB 1.074 64.283 63.200 0.015 0.000 1.095 66 S HN 0.068 nan 8.310 nan 0.000 0.466 67 K N 0.191 120.594 120.400 0.004 0.000 2.397 67 K HA 0.181 4.501 4.320 0.000 0.000 0.265 67 K C 1.041 177.637 176.600 -0.007 0.000 0.982 67 K CA 0.661 56.948 56.287 -0.001 0.000 0.931 67 K CB 0.133 32.630 32.500 -0.005 0.000 0.943 67 K HN 0.916 nan 8.250 nan 0.000 0.501 68 R N 0.338 120.827 120.500 -0.017 0.000 4.070 68 R HA -0.234 4.106 4.340 0.000 0.000 0.439 68 R C -0.750 175.526 176.300 -0.040 0.000 0.831 68 R CA 2.437 58.512 56.100 -0.041 0.000 1.684 68 R CB -1.385 28.889 30.300 -0.044 0.000 2.331 68 R HN 0.694 nan 8.270 nan 0.000 0.477 69 K N -0.145 120.254 120.400 -0.003 0.000 2.265 69 K HA 0.418 4.738 4.320 0.000 0.000 0.267 69 K C -0.015 176.631 176.600 0.077 0.000 0.994 69 K CA -0.546 55.757 56.287 0.026 0.000 0.860 69 K CB 0.853 33.378 32.500 0.042 0.000 1.099 69 K HN 0.096 nan 8.250 nan 0.000 0.448 70 R N 2.461 123.054 120.500 0.156 0.000 2.612 70 R HA 0.278 4.618 4.340 0.000 0.000 0.260 70 R C -0.780 175.863 176.300 0.573 0.000 0.943 70 R CA 0.050 56.340 56.100 0.316 0.000 1.036 70 R CB 0.597 31.124 30.300 0.379 0.000 1.520 70 R HN 0.457 nan 8.270 nan 0.000 0.563 71 F N 1.225 121.212 119.950 0.061 0.000 2.443 71 F HA 0.528 5.056 4.527 0.000 0.000 0.335 71 F C 0.546 176.372 175.800 0.043 0.000 1.104 71 F CA -1.225 56.797 58.000 0.038 0.000 1.013 71 F CB 1.474 40.490 39.000 0.026 0.000 1.136 71 F HN -0.418 nan 8.300 nan 0.000 0.470 72 R N 1.519 122.130 120.500 0.184 0.000 2.486 72 R HA 0.455 4.795 4.340 0.000 0.000 0.286 72 R C -0.979 175.359 176.300 0.064 0.000 0.999 72 R CA -1.037 55.155 56.100 0.153 0.000 0.993 72 R CB 1.809 32.185 30.300 0.126 0.000 1.084 72 R HN 0.358 nan 8.270 nan 0.000 0.487 73 V N 4.666 124.574 119.914 -0.010 0.000 2.493 73 V HA -0.113 4.007 4.120 0.000 0.000 0.292 73 V C 1.681 177.714 176.094 -0.101 0.000 1.016 73 V CA 0.362 62.561 62.300 -0.170 0.000 1.097 73 V CB 0.135 31.677 31.823 -0.468 0.000 0.947 73 V HN 0.645 nan 8.190 nan 0.000 0.479 74 L N 6.107 127.281 121.223 -0.082 0.000 1.868 74 L HA 0.158 4.498 4.340 0.000 0.000 0.222 74 L C 1.085 177.974 176.870 0.032 0.000 1.108 74 L CA 1.535 56.362 54.840 -0.023 0.000 0.822 74 L CB -0.087 41.956 42.059 -0.026 0.000 0.891 74 L HN 0.907 nan 8.230 nan 0.000 0.441 75 R N -0.453 120.081 120.500 0.056 0.000 2.668 75 R HA 0.422 4.762 4.340 0.000 0.000 0.272 75 R C -0.965 175.440 176.300 0.174 0.000 1.019 75 R CA -0.924 55.264 56.100 0.146 0.000 0.894 75 R CB 1.074 31.427 30.300 0.087 0.000 1.228 75 R HN 0.144 nan 8.270 nan 0.000 0.460 76 L N 2.175 123.568 121.223 0.285 0.000 2.506 76 L HA 0.072 4.412 4.340 0.000 0.000 0.281 76 L C 0.007 176.940 176.870 0.106 0.000 1.228 76 L CA 0.604 55.581 54.840 0.229 0.000 0.850 76 L CB 1.329 43.487 42.059 0.165 0.000 1.110 76 L HN 0.701 nan 8.230 nan 0.000 0.496 77 V N 1.526 121.489 119.914 0.082 0.000 3.562 77 V HA 0.332 4.452 4.120 0.000 0.000 0.270 77 V C -0.323 175.794 176.094 0.039 0.000 1.418 77 V CA 0.627 62.956 62.300 0.048 0.000 1.033 77 V CB -0.756 31.088 31.823 0.035 0.000 0.820 77 V HN 0.975 nan 8.190 nan 0.000 0.441 78 E N -1.069 119.159 120.200 0.046 0.000 2.720 78 E HA 0.266 4.616 4.350 0.000 0.000 0.298 78 E C -0.900 175.723 176.600 0.038 0.000 1.150 78 E CA -0.153 56.267 56.400 0.034 0.000 0.921 78 E CB 0.438 30.153 29.700 0.025 0.000 1.164 78 E HN -0.013 nan 8.360 nan 0.000 0.447 79 S N 1.759 117.476 115.700 0.028 0.000 2.693 79 S HA 0.758 5.228 4.470 0.000 0.000 0.276 79 S C 0.521 175.135 174.600 0.024 0.000 1.192 79 S CA 0.594 58.810 58.200 0.028 0.000 0.994 79 S CB 0.777 63.986 63.200 0.015 0.000 1.012 79 S HN 1.861 nan 8.310 nan 0.000 0.550 80 G N 2.426 111.241 108.800 0.025 0.000 3.320 80 G HA2 -0.113 3.847 3.960 0.000 0.000 0.430 80 G HA3 -0.113 3.847 3.960 0.000 0.000 0.430 80 G C -0.120 174.794 174.900 0.024 0.000 0.806 80 G CA -0.125 44.989 45.100 0.022 0.000 0.746 80 G HN 0.648 nan 8.290 nan 0.000 0.414 81 R N 2.208 122.725 120.500 0.027 0.000 2.507 81 R HA 0.011 4.352 4.340 0.000 0.000 0.180 81 R C 1.880 178.199 176.300 0.032 0.000 0.574 81 R CA -0.098 56.018 56.100 0.027 0.000 0.804 81 R CB -0.778 29.539 30.300 0.028 0.000 1.231 81 R HN 0.553 nan 8.270 nan 0.000 0.565 82 M N 0.840 120.459 119.600 0.032 0.000 2.337 82 M HA -0.162 4.318 4.480 0.000 0.000 0.261 82 M C 1.631 177.953 176.300 0.036 0.000 1.067 82 M CA 1.576 56.898 55.300 0.036 0.000 1.074 82 M CB -1.010 31.608 32.600 0.030 0.000 1.395 82 M HN 0.175 nan 8.290 nan 0.000 0.431 83 D N 1.111 121.529 120.400 0.029 0.000 2.127 83 D HA -0.236 4.405 4.640 0.000 0.000 0.190 83 D C 2.084 178.406 176.300 0.036 0.000 1.000 83 D CA 1.514 55.530 54.000 0.026 0.000 0.839 83 D CB -0.971 39.842 40.800 0.020 0.000 0.955 83 D HN 0.399 nan 8.370 nan 0.000 0.446 84 L N 0.613 121.860 121.223 0.041 0.000 2.013 84 L HA -0.206 4.134 4.340 0.000 0.000 0.212 84 L C 3.061 179.983 176.870 0.086 0.000 1.073 84 L CA 1.045 55.917 54.840 0.054 0.000 0.753 84 L CB -0.718 41.367 42.059 0.044 0.000 0.890 84 L HN -0.040 nan 8.230 nan 0.000 0.432 85 V N 0.189 120.154 119.914 0.086 0.000 2.250 85 V HA -0.373 3.748 4.120 0.000 0.000 0.253 85 V C 2.484 178.650 176.094 0.120 0.000 1.065 85 V CA 2.389 64.763 62.300 0.122 0.000 1.039 85 V CB -0.622 31.252 31.823 0.086 0.000 0.647 85 V HN 0.534 nan 8.190 nan 0.000 0.446 86 E N -0.409 119.827 120.200 0.060 0.000 2.106 86 E HA -0.167 4.183 4.350 0.000 0.000 0.192 86 E C 1.991 178.605 176.600 0.023 0.000 0.984 86 E CA 0.661 57.073 56.400 0.020 0.000 0.806 86 E CB -0.215 29.488 29.700 0.006 0.000 0.750 86 E HN 0.438 nan 8.360 nan 0.000 0.458 87 K N 0.239 120.671 120.400 0.053 0.000 2.589 87 K HA -0.161 4.159 4.320 0.000 0.000 0.195 87 K C 1.102 177.770 176.600 0.113 0.000 1.042 87 K CA 0.978 57.299 56.287 0.057 0.000 0.940 87 K CB -0.183 32.350 32.500 0.056 0.000 0.776 87 K HN 0.354 nan 8.250 nan 0.000 0.487 88 Y N -1.077 119.218 120.300 -0.009 0.000 3.012 88 Y HA 0.172 4.722 4.550 0.000 0.000 0.236 88 Y C 1.781 177.679 175.900 -0.004 0.000 1.017 88 Y CA -0.311 57.786 58.100 -0.004 0.000 1.364 88 Y CB -0.390 38.076 38.460 0.011 0.000 1.491 88 Y HN -0.155 nan 8.280 nan 0.000 0.435 89 L N 0.612 121.674 121.223 -0.268 0.000 1.965 89 L HA -0.281 4.060 4.340 0.000 0.000 0.226 89 L C 2.148 178.858 176.870 -0.268 0.000 1.083 89 L CA 2.285 56.928 54.840 -0.327 0.000 0.790 89 L CB -0.670 41.335 42.059 -0.090 0.000 0.898 89 L HN 0.347 nan 8.230 nan 0.000 0.439 90 I N -0.334 120.148 120.570 -0.146 0.000 2.264 90 I HA -0.320 3.850 4.170 0.000 0.000 0.248 90 I C 2.652 178.673 176.117 -0.159 0.000 1.111 90 I CA 1.360 62.589 61.300 -0.119 0.000 1.382 90 I CB -1.446 36.512 38.000 -0.071 0.000 1.060 90 I HN 0.446 nan 8.210 nan 0.000 0.418 91 R N 1.106 121.500 120.500 -0.176 0.000 2.112 91 R HA -0.257 4.083 4.340 0.000 0.000 0.242 91 R C 2.522 178.623 176.300 -0.332 0.000 1.137 91 R CA 2.257 58.236 56.100 -0.202 0.000 0.944 91 R CB -0.293 29.939 30.300 -0.114 0.000 0.857 91 R HN 0.291 nan 8.270 nan 0.000 0.435 92 R N 0.529 120.817 120.500 -0.353 0.000 2.127 92 R HA -0.265 4.075 4.340 0.000 0.000 0.228 92 R C 2.331 178.533 176.300 -0.162 0.000 1.125 92 R CA 2.326 58.279 56.100 -0.246 0.000 0.904 92 R CB -0.704 29.479 30.300 -0.196 0.000 0.831 92 R HN 0.436 nan 8.270 nan 0.000 0.431 93 Q N 0.128 119.859 119.800 -0.115 0.000 2.226 93 Q HA -0.305 4.035 4.340 0.000 0.000 0.220 93 Q C 1.339 177.309 176.000 -0.050 0.000 1.037 93 Q CA 2.731 58.497 55.803 -0.062 0.000 0.940 93 Q CB -0.365 28.329 28.738 -0.074 0.000 1.037 93 Q HN 0.521 nan 8.270 nan 0.000 0.420 94 N N -0.982 117.645 118.700 -0.122 0.000 2.573 94 N HA -0.104 4.636 4.740 0.000 0.000 0.187 94 N C 0.700 176.169 175.510 -0.069 0.000 1.107 94 N CA 0.819 53.802 53.050 -0.111 0.000 0.918 94 N CB -0.132 38.260 38.487 -0.158 0.000 0.966 94 N HN 0.360 nan 8.380 nan 0.000 0.448 95 Y N 1.059 121.340 120.300 -0.033 0.000 2.109 95 Y HA -0.104 4.447 4.550 0.000 0.000 0.285 95 Y C 2.172 178.061 175.900 -0.019 0.000 1.131 95 Y CA 0.921 59.007 58.100 -0.023 0.000 1.121 95 Y CB -0.692 37.752 38.460 -0.026 0.000 0.987 95 Y HN 0.166 nan 8.280 nan 0.000 0.495 96 E N 0.561 120.858 120.200 0.162 0.000 2.483 96 E HA -0.162 4.189 4.350 0.000 0.000 0.205 96 E C 0.011 176.642 176.600 0.052 0.000 1.075 96 E CA 0.845 57.292 56.400 0.077 0.000 0.889 96 E CB -0.259 29.469 29.700 0.047 0.000 0.816 96 E HN 0.359 nan 8.360 nan 0.000 0.567 97 S N -0.347 115.386 115.700 0.055 0.000 2.497 97 S HA 0.402 4.873 4.470 0.000 0.000 0.193 97 S C 0.120 174.743 174.600 0.039 0.000 1.360 97 S CA -0.671 57.548 58.200 0.031 0.000 1.204 97 S CB 0.493 63.699 63.200 0.010 0.000 1.171 97 S HN 0.246 nan 8.310 nan 0.000 0.502 98 L N 0.377 121.627 121.223 0.046 0.000 4.269 98 L HA 0.147 4.487 4.340 0.000 0.000 0.423 98 L C 1.022 177.911 176.870 0.032 0.000 1.158 98 L CA 0.238 55.104 54.840 0.044 0.000 1.472 98 L CB -0.085 42.017 42.059 0.072 0.000 1.521 98 L HN 0.533 nan 8.230 nan 0.000 0.603 99 S N -0.698 115.017 115.700 0.025 0.000 2.354 99 S HA 0.379 4.849 4.470 0.000 0.000 0.209 99 S C 0.544 175.151 174.600 0.011 0.000 1.248 99 S CA -0.230 57.979 58.200 0.015 0.000 1.211 99 S CB 0.299 63.505 63.200 0.011 0.000 0.896 99 S HN -0.016 nan 8.310 nan 0.000 0.447 100 K N 2.203 122.607 120.400 0.007 0.000 2.602 100 K HA 0.710 5.031 4.320 0.000 0.000 0.201 100 K C 0.278 176.881 176.600 0.005 0.000 1.070 100 K CA 0.025 56.315 56.287 0.005 0.000 1.026 100 K CB -0.088 32.414 32.500 0.003 0.000 1.534 100 K HN 0.773 nan 8.250 nan 0.000 0.560 101 R N 0.000 120.503 120.500 0.006 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535