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 2rf4_1_E DATA FIRST_RESID 21 DATA SEQUENCE KKQVTNPIDE KNGTSNCIVR VPIALYVSLA PXYLENPLQG VXKQHLNPLV DATA SEQUENCE XKYNNKVGGV VLGYEGLKIL DADPLXXXXX XXXXXXXXXX XXXGFTWCHV DATA SEQUENCE NLYVWQPQVG DVLEGYIFIQ SASHIGLLIH DAFNASIKKN NIPVDWTFVH DATA SEQUENCE NDXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG NRSLGHWVDS DATA SEQUENCE NGEPIDGKLR FTVRNVHTTG RVVSVDGTLI 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.592 176.600 -0.013 0.000 0.988 21 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 21 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 22 K N 2.308 122.697 120.400 -0.018 0.000 2.350 22 K HA 0.383 4.705 4.320 0.004 0.000 0.241 22 K C -0.057 176.525 176.600 -0.029 0.000 0.994 22 K CA -1.192 55.082 56.287 -0.022 0.000 0.839 22 K CB 1.659 34.146 32.500 -0.022 0.000 1.244 22 K HN 0.450 nan 8.250 nan 0.000 0.443 23 Q N 0.127 119.906 119.800 -0.035 0.000 2.455 23 Q HA 0.230 4.572 4.340 0.004 0.000 0.184 23 Q C -0.283 175.687 176.000 -0.050 0.000 1.145 23 Q CA 0.101 55.876 55.803 -0.048 0.000 1.123 23 Q CB 0.394 29.098 28.738 -0.057 0.000 2.291 23 Q HN 0.309 nan 8.270 nan 0.000 0.584 24 V N 0.813 120.690 119.914 -0.062 0.000 2.443 24 V HA 0.088 4.210 4.120 0.004 0.000 0.272 24 V C 0.091 176.145 176.094 -0.067 0.000 1.002 24 V CA -0.715 61.550 62.300 -0.059 0.000 0.840 24 V CB 0.885 32.672 31.823 -0.061 0.000 1.042 24 V HN 0.818 nan 8.190 nan 0.000 0.446 25 T N 3.635 118.153 114.554 -0.060 0.000 2.809 25 T HA -0.129 4.223 4.350 0.004 0.000 0.283 25 T C 0.294 174.952 174.700 -0.070 0.000 1.031 25 T CA 1.015 63.077 62.100 -0.064 0.000 1.135 25 T CB -0.181 68.656 68.868 -0.051 0.000 1.070 25 T HN 0.797 nan 8.240 nan 0.000 0.488 26 N N 6.334 124.984 118.700 -0.083 0.000 2.422 26 N HA 0.355 5.097 4.740 0.004 0.000 0.266 26 N C -2.542 172.929 175.510 -0.065 0.000 1.007 26 N CA -1.654 51.346 53.050 -0.084 0.000 0.941 26 N CB 1.275 39.692 38.487 -0.117 0.000 1.115 26 N HN 0.573 nan 8.380 nan 0.000 0.492 27 P HA 0.034 nan 4.420 nan 0.000 0.271 27 P C -0.436 176.843 177.300 -0.035 0.000 1.233 27 P CA -0.030 63.047 63.100 -0.038 0.000 0.764 27 P CB 0.856 32.539 31.700 -0.028 0.000 0.825 28 I N 3.677 124.225 120.570 -0.036 0.000 2.519 28 I HA 0.280 4.452 4.170 0.004 0.000 0.287 28 I C -0.609 175.494 176.117 -0.022 0.000 1.047 28 I CA 0.217 61.498 61.300 -0.033 0.000 1.381 28 I CB 0.678 38.656 38.000 -0.037 0.000 1.417 28 I HN 0.411 nan 8.210 nan 0.000 0.540 29 D N 3.640 124.031 120.400 -0.016 0.000 2.738 29 D HA 0.357 4.999 4.640 0.004 0.000 0.308 29 D C -0.554 175.744 176.300 -0.005 0.000 1.311 29 D CA -0.073 53.921 54.000 -0.010 0.000 0.799 29 D CB 0.468 41.263 40.800 -0.008 0.000 1.332 29 D HN 0.826 nan 8.370 nan 0.000 0.441 30 E N -0.794 119.405 120.200 -0.002 0.000 3.642 30 E HA -0.405 3.947 4.350 0.004 0.000 0.245 30 E C 0.529 177.130 176.600 0.002 0.000 1.486 30 E CA 1.425 57.825 56.400 0.001 0.000 2.265 30 E CB -1.056 28.647 29.700 0.005 0.000 2.084 30 E HN 0.658 nan 8.360 nan 0.000 0.472 31 K N 0.434 120.837 120.400 0.005 0.000 1.973 31 K HA -0.118 4.204 4.320 0.004 0.000 0.210 31 K C 1.838 178.441 176.600 0.006 0.000 1.045 31 K CA 1.734 58.025 56.287 0.006 0.000 0.937 31 K CB -0.377 32.128 32.500 0.009 0.000 0.721 31 K HN 0.436 nan 8.250 nan 0.000 0.438 32 N N -0.115 118.590 118.700 0.008 0.000 2.111 32 N HA -0.179 4.563 4.740 0.004 0.000 0.197 32 N C 1.095 176.603 175.510 -0.003 0.000 1.011 32 N CA 1.950 55.004 53.050 0.006 0.000 0.880 32 N CB -0.478 38.015 38.487 0.010 0.000 1.031 32 N HN 0.577 nan 8.380 nan 0.000 0.444 33 G N -1.931 106.865 108.800 -0.006 0.000 2.143 33 G HA2 -0.272 3.690 3.960 0.004 0.000 0.248 33 G HA3 -0.272 3.690 3.960 0.004 0.000 0.248 33 G C -0.075 174.808 174.900 -0.027 0.000 0.991 33 G CA 0.715 45.807 45.100 -0.015 0.000 0.689 33 G HN 0.421 nan 8.290 nan 0.000 0.522 34 T N 0.800 115.341 114.554 -0.023 0.000 2.929 34 T HA 0.606 4.959 4.350 0.004 0.000 0.284 34 T C 0.577 175.261 174.700 -0.027 0.000 1.014 34 T CA 0.310 62.389 62.100 -0.035 0.000 1.051 34 T CB 1.603 70.462 68.868 -0.016 0.000 1.028 34 T HN 0.981 nan 8.240 nan 0.000 0.485 35 S N 2.359 118.032 115.700 -0.045 0.000 2.404 35 S HA 0.247 4.719 4.470 0.004 0.000 0.309 35 S C -0.015 174.571 174.600 -0.024 0.000 1.076 35 S CA -0.990 57.184 58.200 -0.044 0.000 1.095 35 S CB -0.287 62.867 63.200 -0.076 0.000 0.972 35 S HN 0.757 nan 8.310 nan 0.000 0.484 36 N N 2.180 120.880 118.700 0.001 0.000 2.359 36 N HA -0.023 4.719 4.740 0.004 0.000 0.261 36 N C -0.052 175.450 175.510 -0.014 0.000 1.267 36 N CA -0.208 52.860 53.050 0.030 0.000 0.864 36 N CB 0.193 38.694 38.487 0.023 0.000 1.063 36 N HN 0.716 nan 8.380 nan 0.000 0.474 37 C N 3.874 123.181 119.300 0.012 0.000 3.336 37 C HA 0.354 4.816 4.460 0.004 0.000 0.291 37 C C -0.000 174.967 174.990 -0.038 0.000 1.363 37 C CA -0.592 58.347 59.018 -0.132 0.000 1.737 37 C CB -1.140 26.303 27.740 -0.495 0.000 2.274 37 C HN 0.636 nan 8.230 nan 0.000 0.663 38 I N 1.058 121.684 120.570 0.093 0.000 2.396 38 I HA 0.428 4.601 4.170 0.004 0.000 0.292 38 I C -0.105 176.026 176.117 0.022 0.000 0.999 38 I CA 0.149 61.517 61.300 0.113 0.000 1.310 38 I CB 0.941 39.051 38.000 0.184 0.000 1.404 38 I HN -0.175 nan 8.210 nan 0.000 0.496 39 V N 6.056 125.955 119.914 -0.025 0.000 2.686 39 V HA 0.447 4.569 4.120 0.004 0.000 0.306 39 V C -0.113 175.857 176.094 -0.206 0.000 1.065 39 V CA -0.957 61.285 62.300 -0.097 0.000 0.894 39 V CB 2.006 33.771 31.823 -0.097 0.000 1.004 39 V HN 0.659 nan 8.190 nan 0.000 0.424 40 R N 2.830 123.146 120.500 -0.307 0.000 2.340 40 R HA 0.651 4.993 4.340 0.004 0.000 0.300 40 R C -1.019 175.104 176.300 -0.294 0.000 1.069 40 R CA -0.145 55.630 56.100 -0.541 0.000 0.984 40 R CB 1.404 31.368 30.300 -0.559 0.000 1.003 40 R HN 0.549 nan 8.270 nan 0.000 0.459 41 V N 7.329 127.088 119.914 -0.258 0.000 2.398 41 V HA 0.452 4.574 4.120 0.004 0.000 0.282 41 V C -2.649 173.380 176.094 -0.107 0.000 1.014 41 V CA -2.458 59.758 62.300 -0.140 0.000 0.838 41 V CB 1.911 33.670 31.823 -0.107 0.000 1.018 41 V HN 0.783 nan 8.190 nan 0.000 0.432 42 P HA 0.456 nan 4.420 nan 0.000 0.276 42 P C -0.590 176.675 177.300 -0.059 0.000 1.235 42 P CA 0.097 63.163 63.100 -0.055 0.000 0.772 42 P CB 0.589 32.347 31.700 0.097 0.000 0.871 43 I N -0.508 119.941 120.570 -0.200 0.000 2.865 43 I HA 0.903 5.075 4.170 0.004 0.000 0.302 43 I C -1.370 174.670 176.117 -0.128 0.000 1.140 43 I CA -1.514 59.740 61.300 -0.077 0.000 1.021 43 I CB 2.697 40.685 38.000 -0.020 0.000 1.233 43 I HN 0.210 nan 8.210 nan 0.000 0.427 44 A N 5.789 128.700 122.820 0.151 0.000 2.331 44 A HA 0.884 5.206 4.320 0.004 0.000 0.320 44 A C -0.867 176.948 177.584 0.385 0.000 1.138 44 A CA -0.595 51.643 52.037 0.335 0.000 0.790 44 A CB 1.311 20.544 19.000 0.390 0.000 1.206 44 A HN 0.845 nan 8.150 nan 0.000 0.470 45 L N -0.600 120.854 121.223 0.385 0.000 2.388 45 L HA 0.702 5.044 4.340 0.004 0.000 0.264 45 L C -0.925 175.985 176.870 0.066 0.000 0.998 45 L CA -0.881 54.097 54.840 0.231 0.000 0.817 45 L CB 1.549 43.657 42.059 0.081 0.000 1.338 45 L HN 0.529 nan 8.230 nan 0.000 0.414 46 Y N 2.444 122.434 120.300 -0.517 0.000 2.595 46 Y HA 0.659 5.211 4.550 0.004 0.000 0.336 46 Y C -0.545 175.111 175.900 -0.407 0.000 0.996 46 Y CA -1.035 56.531 58.100 -0.890 0.000 1.260 46 Y CB 1.079 38.671 38.460 -1.447 0.000 1.108 46 Y HN 0.635 nan 8.280 nan 0.000 0.509 47 V N 4.784 124.452 119.914 -0.410 0.000 2.837 47 V HA 0.423 4.545 4.120 0.004 0.000 0.310 47 V C -0.059 175.908 176.094 -0.211 0.000 1.059 47 V CA -0.384 61.738 62.300 -0.295 0.000 1.004 47 V CB 1.950 33.648 31.823 -0.208 0.000 1.045 47 V HN 0.733 nan 8.190 nan 0.000 0.465 48 S N 5.804 121.458 115.700 -0.076 0.000 3.170 48 S HA 0.313 4.785 4.470 0.004 0.000 0.257 48 S C -0.354 174.128 174.600 -0.197 0.000 1.284 48 S CA -0.591 57.579 58.200 -0.049 0.000 0.973 48 S CB -0.708 62.531 63.200 0.065 0.000 1.330 48 S HN 0.624 nan 8.310 nan 0.000 0.493 49 L N 4.203 125.296 121.223 -0.216 0.000 2.516 49 L HA 0.385 4.728 4.340 0.004 0.000 0.288 49 L C 0.480 177.279 176.870 -0.118 0.000 1.246 49 L CA 0.625 55.387 54.840 -0.131 0.000 0.844 49 L CB 0.227 42.231 42.059 -0.093 0.000 1.106 49 L HN 0.612 nan 8.230 nan 0.000 0.509 50 A N 6.070 128.907 122.820 0.029 0.000 2.306 50 A HA 0.701 5.023 4.320 0.004 0.000 0.314 50 A C -2.301 175.277 177.584 -0.010 0.000 1.164 50 A CA -1.443 50.614 52.037 0.034 0.000 0.822 50 A CB -0.108 19.005 19.000 0.187 0.000 1.130 50 A HN 0.678 nan 8.150 nan 0.000 0.496 54 L N 1.074 122.337 121.223 0.066 0.000 2.472 54 L HA 0.098 4.440 4.340 0.004 0.000 0.260 54 L C 1.653 178.552 176.870 0.048 0.000 1.209 54 L CA 1.149 56.015 54.840 0.044 0.000 0.817 54 L CB 0.641 42.704 42.059 0.007 0.000 1.106 54 L HN 0.592 nan 8.230 nan 0.000 0.479 55 E N 0.586 120.811 120.200 0.042 0.000 3.799 55 E HA -0.304 4.049 4.350 0.004 0.000 0.320 55 E C 0.189 176.821 176.600 0.053 0.000 0.760 55 E CA 1.405 57.829 56.400 0.040 0.000 1.153 55 E CB -0.695 29.022 29.700 0.028 0.000 1.589 55 E HN 0.801 nan 8.360 nan 0.000 0.448 56 N N -1.579 117.165 118.700 0.073 0.000 2.820 56 N HA 0.075 4.817 4.740 0.004 0.000 0.209 56 N C -2.393 173.171 175.510 0.090 0.000 1.406 56 N CA -0.151 52.948 53.050 0.082 0.000 0.916 56 N CB 0.781 39.327 38.487 0.098 0.000 1.532 56 N HN -0.057 nan 8.380 nan 0.000 0.559 57 P HA -0.083 nan 4.420 nan 0.000 0.225 57 P C 1.546 178.836 177.300 -0.016 0.000 1.156 57 P CA 0.139 63.257 63.100 0.029 0.000 0.787 57 P CB 0.614 32.336 31.700 0.036 0.000 0.802 58 L N 0.645 121.874 121.223 0.010 0.000 1.956 58 L HA -0.179 4.163 4.340 0.004 0.000 0.216 58 L C 2.545 179.392 176.870 -0.039 0.000 1.073 58 L CA 2.066 56.910 54.840 0.007 0.000 0.762 58 L CB -1.568 40.511 42.059 0.034 0.000 0.889 58 L HN -0.091 nan 8.230 nan 0.000 0.433 59 Q N -0.655 119.118 119.800 -0.045 0.000 2.437 59 Q HA -0.055 4.287 4.340 0.004 0.000 0.210 59 Q C 1.979 177.740 176.000 -0.397 0.000 0.972 59 Q CA 1.062 56.800 55.803 -0.109 0.000 0.903 59 Q CB -0.475 28.258 28.738 -0.008 0.000 0.967 59 Q HN 0.671 nan 8.270 nan 0.000 0.486 60 G N 0.231 108.775 108.800 -0.426 0.000 2.425 60 G HA2 -0.024 3.938 3.960 0.004 0.000 0.213 60 G HA3 -0.024 3.938 3.960 0.004 0.000 0.213 60 G C 0.952 175.558 174.900 -0.491 0.000 1.201 60 G CA 0.229 44.856 45.100 -0.788 0.000 0.799 60 G HN 0.183 nan 8.290 nan 0.000 0.534 64 Q N -0.977 118.719 119.800 -0.173 0.000 2.171 64 Q HA 0.255 4.597 4.340 0.004 0.000 0.250 64 Q C 0.866 176.713 176.000 -0.254 0.000 0.791 64 Q CA 0.325 55.990 55.803 -0.230 0.000 0.950 64 Q CB 0.566 29.094 28.738 -0.349 0.000 1.151 64 Q HN 0.344 nan 8.270 nan 0.000 0.480 65 H N -0.801 118.193 119.070 -0.126 0.000 2.336 65 H HA 0.229 4.788 4.556 0.004 0.000 0.307 65 H C 1.348 176.716 175.328 0.066 0.000 1.056 65 H CA 0.775 56.742 56.048 -0.135 0.000 1.471 65 H CB -0.322 29.111 29.762 -0.547 0.000 1.502 65 H HN 0.093 nan 8.280 nan 0.000 0.630 66 L N 0.972 122.381 121.223 0.311 0.000 2.316 66 L HA -0.363 3.979 4.340 0.004 0.000 0.248 66 L C 2.352 179.338 176.870 0.194 0.000 1.076 66 L CA 1.883 56.909 54.840 0.310 0.000 0.857 66 L CB -0.651 41.532 42.059 0.206 0.000 0.939 66 L HN 0.293 nan 8.230 nan 0.000 0.419 67 N N -0.300 118.475 118.700 0.124 0.000 2.036 67 N HA -0.142 4.600 4.740 0.004 0.000 0.195 67 N C -0.804 174.766 175.510 0.101 0.000 1.037 67 N CA 1.952 55.060 53.050 0.096 0.000 0.855 67 N CB -1.132 37.397 38.487 0.071 0.000 1.033 67 N HN 0.150 nan 8.380 nan 0.000 0.423 68 P HA -0.184 nan 4.420 nan 0.000 0.222 68 P C 0.887 178.247 177.300 0.100 0.000 1.155 68 P CA 1.600 64.745 63.100 0.075 0.000 0.890 68 P CB 0.001 31.727 31.700 0.043 0.000 0.790 69 L N -3.806 117.499 121.223 0.137 0.000 2.685 69 L HA 0.108 4.451 4.340 0.004 0.000 0.235 69 L C 1.021 177.989 176.870 0.163 0.000 1.070 69 L CA -0.080 54.851 54.840 0.152 0.000 0.888 69 L CB -0.153 42.013 42.059 0.179 0.000 1.203 69 L HN -0.248 nan 8.230 nan 0.000 0.499 73 Y N 2.870 123.248 120.300 0.130 0.000 2.411 73 Y HA 0.232 4.784 4.550 0.003 0.000 0.333 73 Y C -0.146 175.801 175.900 0.079 0.000 1.186 73 Y CA 0.358 58.519 58.100 0.101 0.000 1.381 73 Y CB 0.645 39.160 38.460 0.091 0.000 1.273 73 Y HN 0.565 nan 8.280 nan 0.000 0.546 74 N N 3.955 122.537 118.700 -0.195 0.000 2.240 74 N HA 0.199 4.942 4.740 0.004 0.000 0.302 74 N C -0.485 174.921 175.510 -0.175 0.000 1.106 74 N CA -0.459 52.562 53.050 -0.049 0.000 0.778 74 N CB 1.410 39.861 38.487 -0.060 0.000 1.431 74 N HN 0.812 nan 8.380 nan 0.000 0.479 75 N N 1.778 120.531 118.700 0.088 0.000 2.368 75 N HA 0.030 4.773 4.740 0.004 0.000 0.176 75 N C 0.872 176.397 175.510 0.024 0.000 1.021 75 N CA 0.663 53.791 53.050 0.129 0.000 0.888 75 N CB 0.492 39.086 38.487 0.178 0.000 0.995 75 N HN 0.564 nan 8.380 nan 0.000 0.437 76 K N 0.827 121.229 120.400 0.004 0.000 2.057 76 K HA -0.042 4.280 4.320 0.004 0.000 0.206 76 K C 1.885 178.462 176.600 -0.039 0.000 1.050 76 K CA 1.274 57.558 56.287 -0.005 0.000 0.935 76 K CB -0.036 32.468 32.500 0.007 0.000 0.715 76 K HN 0.107 nan 8.250 nan 0.000 0.439 77 V N -2.071 117.795 119.914 -0.079 0.000 3.649 77 V HA 0.297 4.420 4.120 0.004 0.000 0.275 77 V C 0.772 176.758 176.094 -0.179 0.000 1.281 77 V CA 0.340 62.575 62.300 -0.108 0.000 1.143 77 V CB -0.541 31.224 31.823 -0.097 0.000 0.892 77 V HN 0.386 nan 8.190 nan 0.000 0.441 78 G N -0.238 108.418 108.800 -0.240 0.000 2.359 78 G HA2 0.295 4.257 3.960 0.004 0.000 0.298 78 G HA3 0.295 4.257 3.960 0.004 0.000 0.298 78 G C 0.523 175.114 174.900 -0.515 0.000 1.030 78 G CA 0.396 45.310 45.100 -0.311 0.000 1.149 78 G HN 2.041 nan 8.290 nan 0.000 0.512 79 G N -2.474 105.733 108.800 -0.988 0.000 2.315 79 G HA2 0.556 4.518 3.960 0.004 0.000 0.294 79 G HA3 0.556 4.518 3.960 0.004 0.000 0.294 79 G C -0.738 173.889 174.900 -0.456 0.000 1.300 79 G CA 0.005 44.699 45.100 -0.677 0.000 0.843 79 G HN 1.218 nan 8.290 nan 0.000 0.527 80 V N 0.283 120.149 119.914 -0.080 0.000 2.530 80 V HA 0.405 4.527 4.120 0.004 0.000 0.282 80 V C 0.620 176.778 176.094 0.106 0.000 1.048 80 V CA -0.531 61.826 62.300 0.095 0.000 0.997 80 V CB 1.418 33.379 31.823 0.230 0.000 0.987 80 V HN 0.608 nan 8.190 nan 0.000 0.477 81 V N 6.950 126.931 119.914 0.111 0.000 2.356 81 V HA 0.134 4.256 4.120 0.004 0.000 0.258 81 V C 1.227 177.423 176.094 0.171 0.000 1.065 81 V CA 0.006 62.382 62.300 0.127 0.000 0.935 81 V CB 0.626 32.521 31.823 0.120 0.000 1.061 81 V HN 0.762 nan 8.190 nan 0.000 0.484 82 L N 4.118 125.455 121.223 0.190 0.000 2.265 82 L HA 0.181 4.523 4.340 0.004 0.000 0.215 82 L C 1.263 178.181 176.870 0.079 0.000 1.117 82 L CA 1.317 56.255 54.840 0.163 0.000 0.782 82 L CB -0.373 41.791 42.059 0.175 0.000 0.914 82 L HN 0.846 nan 8.230 nan 0.000 0.441 83 G N -1.781 107.077 108.800 0.097 0.000 2.351 83 G HA2 0.235 4.197 3.960 0.004 0.000 0.279 83 G HA3 0.235 4.197 3.960 0.004 0.000 0.279 83 G C -2.028 172.921 174.900 0.081 0.000 1.297 83 G CA -0.282 44.809 45.100 -0.015 0.000 0.886 83 G HN 0.015 nan 8.290 nan 0.000 0.493 84 Y N -1.376 118.913 120.300 -0.018 0.000 2.615 84 Y HA 0.901 5.453 4.550 0.004 0.000 0.341 84 Y C -0.676 175.208 175.900 -0.026 0.000 1.089 84 Y CA -1.065 57.016 58.100 -0.033 0.000 1.049 84 Y CB 2.188 40.502 38.460 -0.244 0.000 1.296 84 Y HN 0.791 nan 8.280 nan 0.000 0.470 85 E N 0.261 120.594 120.200 0.222 0.000 2.343 85 E HA 0.478 4.830 4.350 0.004 0.000 0.278 85 E C -0.090 176.608 176.600 0.164 0.000 0.910 85 E CA -0.552 55.928 56.400 0.134 0.000 0.757 85 E CB 1.865 31.630 29.700 0.107 0.000 1.218 85 E HN 1.478 nan 8.360 nan 0.000 0.435 86 G N 3.746 112.625 108.800 0.131 0.000 2.246 86 G HA2 -0.236 3.726 3.960 0.004 0.000 0.273 86 G HA3 -0.236 3.726 3.960 0.004 0.000 0.273 86 G C 0.072 175.050 174.900 0.131 0.000 1.055 86 G CA 0.304 45.478 45.100 0.124 0.000 0.851 86 G HN 0.390 nan 8.290 nan 0.000 0.500 87 L N -0.070 121.233 121.223 0.134 0.000 2.584 87 L HA 0.377 4.719 4.340 0.004 0.000 0.272 87 L C 0.424 177.362 176.870 0.113 0.000 1.195 87 L CA 1.182 56.081 54.840 0.099 0.000 0.920 87 L CB 0.494 42.599 42.059 0.077 0.000 1.173 87 L HN 0.332 nan 8.230 nan 0.000 0.489 88 K N 6.025 126.507 120.400 0.137 0.000 2.572 88 K HA 0.179 4.502 4.320 0.004 0.000 0.244 88 K C 0.789 177.475 176.600 0.144 0.000 0.965 88 K CA -0.512 55.857 56.287 0.136 0.000 0.943 88 K CB 1.175 33.767 32.500 0.153 0.000 1.154 88 K HN 0.618 nan 8.250 nan 0.000 0.447 89 I N 4.869 125.508 120.570 0.114 0.000 2.500 89 I HA -0.122 4.050 4.170 0.004 0.000 0.252 89 I C 1.266 177.458 176.117 0.126 0.000 1.142 89 I CA 1.136 62.506 61.300 0.117 0.000 1.451 89 I CB -0.101 37.950 38.000 0.084 0.000 1.093 89 I HN 0.793 nan 8.210 nan 0.000 0.430 90 L N 0.903 122.186 121.223 0.102 0.000 2.483 90 L HA -0.258 4.084 4.340 0.004 0.000 0.224 90 L C 1.008 177.935 176.870 0.094 0.000 1.135 90 L CA 1.253 56.145 54.840 0.086 0.000 0.790 90 L CB -1.093 41.005 42.059 0.065 0.000 0.911 90 L HN 0.257 nan 8.230 nan 0.000 0.445 91 D N 0.526 121.002 120.400 0.127 0.000 2.789 91 D HA 0.216 4.858 4.640 0.004 0.000 0.249 91 D C 0.134 176.526 176.300 0.152 0.000 1.290 91 D CA 0.565 54.642 54.000 0.128 0.000 0.989 91 D CB -0.053 40.867 40.800 0.201 0.000 1.145 91 D HN 0.363 nan 8.370 nan 0.000 0.449 92 A N 1.168 124.060 122.820 0.121 0.000 2.572 92 A HA 0.443 4.765 4.320 0.004 0.000 0.303 92 A C -1.254 176.384 177.584 0.089 0.000 1.059 92 A CA -0.844 51.269 52.037 0.127 0.000 0.788 92 A CB 1.006 20.124 19.000 0.196 0.000 1.282 92 A HN 0.158 nan 8.150 nan 0.000 0.397 93 D N 2.997 123.438 120.400 0.067 0.000 3.198 93 D HA 0.232 4.874 4.640 0.004 0.000 0.237 93 D C -1.718 174.606 176.300 0.039 0.000 1.468 93 D CA -0.005 54.026 54.000 0.052 0.000 0.948 93 D CB 0.600 41.425 40.800 0.042 0.000 1.479 93 D HN 0.249 nan 8.370 nan 0.000 0.611 94 P HA 0.087 nan 4.420 nan 0.000 0.239 94 P C -0.048 177.269 177.300 0.028 0.000 1.184 94 P CA 0.320 63.440 63.100 0.034 0.000 0.760 94 P CB 0.382 32.106 31.700 0.041 0.000 0.884 115 F N 0.631 120.531 119.950 -0.084 0.000 2.631 115 F HA 0.900 5.430 4.527 0.004 0.000 0.350 115 F C 0.501 176.272 175.800 -0.048 0.000 1.080 115 F CA -0.290 57.585 58.000 -0.208 0.000 1.026 115 F CB 2.133 40.878 39.000 -0.424 0.000 1.347 115 F HN 0.089 nan 8.300 nan 0.000 0.501 116 T N -1.205 113.444 114.554 0.158 0.000 2.774 116 T HA 0.321 4.673 4.350 0.004 0.000 0.325 116 T C -2.340 172.498 174.700 0.231 0.000 1.753 116 T CA -0.791 61.450 62.100 0.234 0.000 1.024 116 T CB 0.218 69.171 68.868 0.142 0.000 1.628 116 T HN 0.456 nan 8.240 nan 0.000 0.497 117 W N 1.687 123.154 121.300 0.277 0.000 2.578 117 W HA 0.710 5.372 4.660 0.003 0.000 0.353 117 W C 0.212 176.820 176.519 0.149 0.000 1.088 117 W CA -0.108 57.376 57.345 0.231 0.000 1.235 117 W CB 1.519 31.067 29.460 0.147 0.000 1.362 117 W HN 1.002 nan 8.180 nan 0.000 0.592 118 C N 0.382 119.951 119.300 0.447 0.000 3.321 118 C HA 0.724 5.186 4.460 0.004 0.000 0.329 118 C C -1.330 173.865 174.990 0.341 0.000 1.394 118 C CA -0.999 58.200 59.018 0.301 0.000 1.291 118 C CB 1.513 29.365 27.740 0.186 0.000 1.606 118 C HN 0.797 nan 8.230 nan 0.000 0.463 119 H N -0.625 118.543 119.070 0.162 0.000 2.771 119 H HA 0.867 5.426 4.556 0.004 0.000 0.361 119 H C -1.191 174.199 175.328 0.103 0.000 1.108 119 H CA -0.321 55.806 56.048 0.132 0.000 1.201 119 H CB 1.858 31.676 29.762 0.093 0.000 1.681 119 H HN 1.027 nan 8.280 nan 0.000 0.534 120 V N 4.160 123.849 119.914 -0.375 0.000 3.188 120 V HA 0.418 4.541 4.120 0.004 0.000 0.305 120 V C -1.462 174.475 176.094 -0.261 0.000 1.232 120 V CA -0.847 61.332 62.300 -0.202 0.000 1.043 120 V CB 2.676 34.391 31.823 -0.181 0.000 1.068 120 V HN 0.926 nan 8.190 nan 0.000 0.439 121 N N 3.804 122.469 118.700 -0.058 0.000 2.518 121 N HA 0.495 5.237 4.740 0.004 0.000 0.254 121 N C -0.936 174.619 175.510 0.075 0.000 0.979 121 N CA -0.202 52.840 53.050 -0.014 0.000 0.930 121 N CB 1.629 40.158 38.487 0.070 0.000 1.152 121 N HN 0.510 nan 8.380 nan 0.000 0.505 122 L N 2.062 123.284 121.223 -0.002 0.000 2.375 122 L HA 0.370 4.712 4.340 0.004 0.000 0.271 122 L C -0.462 176.399 176.870 -0.014 0.000 1.107 122 L CA -0.553 54.333 54.840 0.077 0.000 0.806 122 L CB 0.388 42.466 42.059 0.031 0.000 1.146 122 L HN 0.319 nan 8.230 nan 0.000 0.447 123 Y N 1.160 121.471 120.300 0.017 0.000 2.352 123 Y HA 0.516 5.068 4.550 0.003 0.000 0.339 123 Y C -0.159 175.765 175.900 0.039 0.000 0.992 123 Y CA -0.714 57.399 58.100 0.021 0.000 1.100 123 Y CB 1.992 40.461 38.460 0.016 0.000 1.192 123 Y HN 0.092 nan 8.280 nan 0.000 0.458 124 V N 3.559 123.527 119.914 0.089 0.000 2.482 124 V HA 0.109 4.231 4.120 0.004 0.000 0.295 124 V C -0.830 175.329 176.094 0.109 0.000 1.026 124 V CA -1.354 60.993 62.300 0.077 0.000 0.856 124 V CB 1.566 33.372 31.823 -0.028 0.000 1.001 124 V HN 0.874 nan 8.190 nan 0.000 0.424 125 W N 6.528 127.799 121.300 -0.049 0.000 2.529 125 W HA 0.250 4.912 4.660 0.003 0.000 0.319 125 W C -0.086 176.343 176.519 -0.150 0.000 1.362 125 W CA -0.036 57.246 57.345 -0.106 0.000 1.348 125 W CB 0.737 30.052 29.460 -0.242 0.000 1.403 125 W HN 0.747 nan 8.180 nan 0.000 0.519 126 Q N 9.467 128.974 119.800 -0.488 0.000 2.656 126 Q HA 0.205 4.548 4.340 0.004 0.000 0.389 126 Q C -2.284 173.368 176.000 -0.581 0.000 0.883 126 Q CA -1.777 53.747 55.803 -0.466 0.000 1.056 126 Q CB 0.869 29.452 28.738 -0.258 0.000 1.391 126 Q HN 0.210 nan 8.270 nan 0.000 0.399 127 P HA 0.012 nan 4.420 nan 0.000 0.271 127 P C -0.878 176.220 177.300 -0.337 0.000 1.216 127 P CA 0.314 63.007 63.100 -0.678 0.000 0.776 127 P CB 1.152 32.379 31.700 -0.788 0.000 0.881 128 Q N 0.612 120.268 119.800 -0.241 0.000 2.484 128 Q HA 0.443 4.786 4.340 0.004 0.000 0.285 128 Q C -0.584 175.349 176.000 -0.113 0.000 1.097 128 Q CA -1.332 54.382 55.803 -0.149 0.000 0.802 128 Q CB 1.851 30.511 28.738 -0.130 0.000 1.444 128 Q HN 0.153 nan 8.270 nan 0.000 0.429 129 V N 1.163 121.027 119.914 -0.084 0.000 2.788 129 V HA 0.166 4.288 4.120 0.004 0.000 0.307 129 V C 1.334 177.392 176.094 -0.060 0.000 1.069 129 V CA 1.963 64.225 62.300 -0.063 0.000 1.173 129 V CB 0.327 32.117 31.823 -0.055 0.000 0.925 129 V HN 1.098 nan 8.190 nan 0.000 0.492 130 G N 2.961 111.733 108.800 -0.046 0.000 2.225 130 G HA2 -0.196 3.766 3.960 0.004 0.000 0.254 130 G HA3 -0.196 3.766 3.960 0.004 0.000 0.254 130 G C 0.036 174.898 174.900 -0.063 0.000 0.988 130 G CA 0.132 45.205 45.100 -0.047 0.000 0.625 130 G HN 0.675 nan 8.290 nan 0.000 0.527 131 D N 0.134 120.482 120.400 -0.086 0.000 2.341 131 D HA 0.421 5.064 4.640 0.004 0.000 0.245 131 D C 0.305 176.523 176.300 -0.136 0.000 1.106 131 D CA 0.047 53.978 54.000 -0.114 0.000 0.905 131 D CB 1.872 42.579 40.800 -0.155 0.000 1.202 131 D HN 0.053 nan 8.370 nan 0.000 0.426 132 V N 4.381 124.209 119.914 -0.144 0.000 2.288 132 V HA 0.190 4.312 4.120 0.004 0.000 0.266 132 V C 0.579 176.519 176.094 -0.258 0.000 1.048 132 V CA -0.325 61.862 62.300 -0.189 0.000 0.842 132 V CB 0.187 31.938 31.823 -0.119 0.000 1.064 132 V HN 0.274 nan 8.190 nan 0.000 0.472 133 L N 3.532 124.472 121.223 -0.473 0.000 2.544 133 L HA 0.694 5.036 4.340 0.004 0.000 0.256 133 L C 0.152 176.669 176.870 -0.589 0.000 1.097 133 L CA -0.808 53.746 54.840 -0.476 0.000 0.812 133 L CB 1.147 42.927 42.059 -0.465 0.000 1.440 133 L HN 0.435 nan 8.230 nan 0.000 0.496 134 E N -1.211 118.762 120.200 -0.378 0.000 2.367 134 E HA 0.653 5.005 4.350 0.004 0.000 0.273 134 E C -1.067 175.458 176.600 -0.126 0.000 0.903 134 E CA -0.609 55.657 56.400 -0.223 0.000 0.764 134 E CB 2.648 32.252 29.700 -0.159 0.000 1.252 134 E HN 0.722 nan 8.360 nan 0.000 0.446 135 G N 1.091 109.901 108.800 0.017 0.000 2.718 135 G HA2 0.423 4.385 3.960 0.004 0.000 0.295 135 G HA3 0.423 4.385 3.960 0.004 0.000 0.295 135 G C -1.774 173.109 174.900 -0.027 0.000 1.421 135 G CA -0.526 44.576 45.100 0.004 0.000 0.902 135 G HN 0.236 nan 8.290 nan 0.000 0.501 136 Y N 0.199 120.543 120.300 0.073 0.000 2.301 136 Y HA 0.447 4.998 4.550 0.003 0.000 0.328 136 Y C 1.235 177.189 175.900 0.090 0.000 1.242 136 Y CA -0.715 57.423 58.100 0.062 0.000 1.323 136 Y CB 1.022 39.494 38.460 0.020 0.000 1.266 136 Y HN 0.274 nan 8.280 nan 0.000 0.527 137 I N 3.789 124.531 120.570 0.287 0.000 2.363 137 I HA 0.027 4.199 4.170 0.004 0.000 0.292 137 I C -0.169 176.121 176.117 0.288 0.000 1.075 137 I CA 0.068 61.502 61.300 0.223 0.000 1.333 137 I CB -0.106 37.996 38.000 0.170 0.000 1.415 137 I HN 0.383 nan 8.210 nan 0.000 0.502 138 F N 7.547 127.549 119.950 0.086 0.000 2.450 138 F HA 0.527 5.055 4.527 0.003 0.000 0.361 138 F C 0.384 176.230 175.800 0.077 0.000 1.092 138 F CA -1.896 56.150 58.000 0.075 0.000 1.105 138 F CB 0.694 39.740 39.000 0.075 0.000 1.458 138 F HN 0.307 nan 8.300 nan 0.000 0.496 139 I N 1.429 121.860 120.570 -0.231 0.000 3.275 139 I HA -0.029 4.143 4.170 0.004 0.000 0.345 139 I C -0.582 175.553 176.117 0.030 0.000 1.202 139 I CA 0.507 61.715 61.300 -0.154 0.000 1.483 139 I CB -1.082 36.737 38.000 -0.301 0.000 1.293 139 I HN 0.483 nan 8.210 nan 0.000 0.508 140 Q N 4.454 124.317 119.800 0.106 0.000 2.365 140 Q HA 0.873 5.215 4.340 0.004 0.000 0.269 140 Q C -0.862 175.275 176.000 0.228 0.000 1.061 140 Q CA -0.824 55.092 55.803 0.188 0.000 0.816 140 Q CB 2.242 31.152 28.738 0.287 0.000 1.325 140 Q HN 0.897 nan 8.270 nan 0.000 0.446 141 S N 0.029 115.843 115.700 0.190 0.000 2.533 141 S HA 0.602 5.074 4.470 0.004 0.000 0.271 141 S C 0.614 174.941 174.600 -0.454 0.000 1.143 141 S CA -0.342 57.788 58.200 -0.116 0.000 0.891 141 S CB 1.429 64.640 63.200 0.018 0.000 1.105 141 S HN 0.989 nan 8.310 nan 0.000 0.468 142 A N 1.881 123.726 122.820 -1.625 0.000 2.039 142 A HA -0.121 4.201 4.320 0.004 0.000 0.228 142 A C 1.306 178.690 177.584 -0.334 0.000 1.379 142 A CA 2.477 53.593 52.037 -1.535 0.000 0.704 142 A CB -1.179 17.438 19.000 -0.639 0.000 0.831 142 A HN 2.004 nan 8.150 nan 0.000 0.514 143 S N -1.556 114.160 115.700 0.026 0.000 2.647 143 S HA 0.484 4.956 4.470 0.004 0.000 0.300 143 S C -0.566 174.189 174.600 0.258 0.000 1.129 143 S CA 0.396 58.720 58.200 0.208 0.000 1.029 143 S CB 0.539 63.792 63.200 0.088 0.000 1.007 143 S HN 1.401 nan 8.310 nan 0.000 0.484 144 H N 3.770 122.878 119.070 0.062 0.000 3.818 144 H HA -0.121 4.438 4.556 0.004 0.000 0.360 144 H C -1.647 173.648 175.328 -0.055 0.000 1.008 144 H CA 0.493 56.517 56.048 -0.039 0.000 1.104 144 H CB -1.266 28.483 29.762 -0.022 0.000 1.415 144 H HN 0.771 nan 8.280 nan 0.000 0.372 145 I N 4.336 124.533 120.570 -0.622 0.000 2.371 145 I HA 0.284 4.456 4.170 0.004 0.000 0.290 145 I C 1.581 177.309 176.117 -0.649 0.000 1.028 145 I CA 0.542 61.538 61.300 -0.505 0.000 1.345 145 I CB 1.378 39.132 38.000 -0.411 0.000 1.407 145 I HN 0.586 nan 8.210 nan 0.000 0.501 146 G N 6.922 115.503 108.800 -0.364 0.000 2.425 146 G HA2 0.716 4.678 3.960 0.004 0.000 0.302 146 G HA3 0.716 4.678 3.960 0.004 0.000 0.302 146 G C -0.745 174.174 174.900 0.032 0.000 1.159 146 G CA -0.468 44.552 45.100 -0.132 0.000 0.865 146 G HN 0.458 nan 8.290 nan 0.000 0.515 147 L N -0.197 121.081 121.223 0.090 0.000 2.359 147 L HA 0.576 4.918 4.340 0.004 0.000 0.256 147 L C -0.896 176.070 176.870 0.160 0.000 1.026 147 L CA -0.908 54.007 54.840 0.126 0.000 0.828 147 L CB 2.520 44.595 42.059 0.028 0.000 1.406 147 L HN 0.265 nan 8.230 nan 0.000 0.413 148 L N 2.309 123.604 121.223 0.120 0.000 2.404 148 L HA 0.513 4.855 4.340 0.004 0.000 0.272 148 L C -0.833 176.044 176.870 0.012 0.000 0.980 148 L CA -0.335 54.519 54.840 0.024 0.000 0.836 148 L CB 2.208 44.187 42.059 -0.134 0.000 1.238 148 L HN 0.415 nan 8.230 nan 0.000 0.408 149 I N 3.627 124.190 120.570 -0.012 0.000 2.371 149 I HA 0.216 4.389 4.170 0.004 0.000 0.290 149 I C 0.274 176.213 176.117 -0.296 0.000 1.028 149 I CA -0.473 60.708 61.300 -0.199 0.000 1.345 149 I CB 0.421 38.350 38.000 -0.118 0.000 1.407 149 I HN 0.639 nan 8.210 nan 0.000 0.501 150 H N 3.525 122.501 119.070 -0.157 0.000 2.741 150 H HA -0.206 4.352 4.556 0.003 0.000 0.305 150 H C 0.752 176.015 175.328 -0.108 0.000 1.169 150 H CA 0.950 56.913 56.048 -0.142 0.000 1.144 150 H CB -1.755 27.877 29.762 -0.216 0.000 1.397 150 H HN 0.944 nan 8.280 nan 0.000 0.409 151 D N -1.801 118.651 120.400 0.087 0.000 2.792 151 D HA -0.203 4.439 4.640 0.004 0.000 0.231 151 D C 0.912 177.097 176.300 -0.191 0.000 1.160 151 D CA 1.836 55.860 54.000 0.040 0.000 0.697 151 D CB -0.915 39.936 40.800 0.085 0.000 1.070 151 D HN 0.776 nan 8.370 nan 0.000 0.426 152 A N -1.354 121.273 122.820 -0.322 0.000 2.189 152 A HA 0.332 4.654 4.320 0.004 0.000 0.177 152 A C 0.244 177.414 177.584 -0.689 0.000 1.745 152 A CA -0.287 51.408 52.037 -0.570 0.000 1.284 152 A CB 0.390 18.908 19.000 -0.803 0.000 1.508 152 A HN 0.131 nan 8.150 nan 0.000 0.440 153 F N 2.408 122.276 119.950 -0.136 0.000 2.436 153 F HA 0.398 4.927 4.527 0.003 0.000 0.340 153 F C 0.064 175.890 175.800 0.044 0.000 1.113 153 F CA -1.043 56.930 58.000 -0.046 0.000 1.022 153 F CB 1.021 39.968 39.000 -0.088 0.000 1.128 153 F HN 0.019 nan 8.300 nan 0.000 0.466 154 N N 2.656 121.522 118.700 0.276 0.000 2.440 154 N HA 0.370 5.113 4.740 0.004 0.000 0.265 154 N C -0.445 175.216 175.510 0.252 0.000 1.239 154 N CA 0.165 53.357 53.050 0.237 0.000 0.909 154 N CB 1.162 39.784 38.487 0.225 0.000 1.066 154 N HN 0.720 nan 8.380 nan 0.000 0.474 155 A N 1.476 124.416 122.820 0.200 0.000 2.469 155 A HA 0.817 5.139 4.320 0.004 0.000 0.299 155 A C -0.726 176.866 177.584 0.013 0.000 1.098 155 A CA -0.612 51.504 52.037 0.132 0.000 0.737 155 A CB 1.346 20.451 19.000 0.175 0.000 1.312 155 A HN 0.639 nan 8.150 nan 0.000 0.414 156 S N -0.203 115.433 115.700 -0.106 0.000 2.560 156 S HA 0.553 5.025 4.470 0.004 0.000 0.283 156 S C -0.886 173.575 174.600 -0.231 0.000 1.141 156 S CA -0.354 57.745 58.200 -0.169 0.000 0.902 156 S CB 0.221 63.488 63.200 0.112 0.000 1.104 156 S HN 1.954 nan 8.310 nan 0.000 0.454 157 I N -0.066 120.297 120.570 -0.345 0.000 2.404 157 I HA 0.648 4.821 4.170 0.004 0.000 0.293 157 I C -0.350 175.642 176.117 -0.209 0.000 0.992 157 I CA -0.841 60.291 61.300 -0.279 0.000 1.149 157 I CB 1.459 39.244 38.000 -0.358 0.000 1.315 157 I HN 0.455 nan 8.210 nan 0.000 0.446 158 K N 5.073 125.419 120.400 -0.091 0.000 2.120 158 K HA 0.138 4.460 4.320 0.004 0.000 0.245 158 K C 0.608 177.166 176.600 -0.070 0.000 1.024 158 K CA -0.472 55.802 56.287 -0.022 0.000 0.906 158 K CB 1.067 33.572 32.500 0.009 0.000 1.051 158 K HN 0.711 nan 8.250 nan 0.000 0.491 159 K N 1.342 121.741 120.400 -0.002 0.000 2.044 159 K HA -0.253 4.069 4.320 0.004 0.000 0.210 159 K C 1.296 177.890 176.600 -0.011 0.000 1.049 159 K CA 2.168 58.471 56.287 0.026 0.000 0.927 159 K CB -0.061 32.500 32.500 0.103 0.000 0.713 159 K HN 0.435 nan 8.250 nan 0.000 0.443 160 N N 1.233 119.926 118.700 -0.012 0.000 2.061 160 N HA -0.176 4.566 4.740 0.004 0.000 0.193 160 N C 0.987 176.459 175.510 -0.063 0.000 1.030 160 N CA 1.660 54.696 53.050 -0.023 0.000 0.856 160 N CB -0.429 38.049 38.487 -0.015 0.000 1.023 160 N HN 0.289 nan 8.380 nan 0.000 0.424 161 N N 0.381 119.026 118.700 -0.092 0.000 2.515 161 N HA 0.041 4.783 4.740 0.004 0.000 0.191 161 N C -0.243 175.133 175.510 -0.224 0.000 1.182 161 N CA 0.296 53.266 53.050 -0.134 0.000 0.879 161 N CB 0.325 38.739 38.487 -0.122 0.000 0.984 161 N HN 0.355 nan 8.380 nan 0.000 0.453 162 I N 1.333 121.756 120.570 -0.243 0.000 2.365 162 I HA 0.135 4.307 4.170 0.004 0.000 0.291 162 I C -1.128 174.757 176.117 -0.386 0.000 1.004 162 I CA -1.990 59.074 61.300 -0.393 0.000 1.311 162 I CB 1.383 39.171 38.000 -0.354 0.000 1.401 162 I HN -0.295 nan 8.210 nan 0.000 0.491 163 P HA -0.302 nan 4.420 nan 0.000 0.227 163 P C 1.249 178.408 177.300 -0.235 0.000 1.154 163 P CA 1.436 64.182 63.100 -0.590 0.000 0.879 163 P CB 0.225 31.159 31.700 -1.276 0.000 0.779 164 V N -1.994 117.867 119.914 -0.088 0.000 1.333 164 V HA -0.351 3.771 4.120 0.004 0.000 0.084 164 V C 0.838 177.006 176.094 0.123 0.000 2.194 164 V CA 2.496 64.826 62.300 0.051 0.000 3.006 164 V CB -1.709 30.120 31.823 0.011 0.000 1.399 164 V HN 0.489 nan 8.190 nan 0.000 1.053 165 D N -2.561 117.928 120.400 0.150 0.000 2.431 165 D HA 0.159 4.801 4.640 0.004 0.000 0.213 165 D C 0.055 176.591 176.300 0.395 0.000 1.130 165 D CA -0.271 53.857 54.000 0.214 0.000 0.834 165 D CB 0.057 40.958 40.800 0.168 0.000 0.985 165 D HN 0.508 nan 8.370 nan 0.000 0.504 166 W N 1.624 123.023 121.300 0.166 0.000 2.315 166 W HA 0.502 5.166 4.660 0.005 0.000 0.316 166 W C -0.084 176.636 176.519 0.336 0.000 1.211 166 W CA -0.851 56.652 57.345 0.264 0.000 1.201 166 W CB 1.415 31.043 29.460 0.280 0.000 1.184 166 W HN -0.270 nan 8.180 nan 0.000 0.544 167 T N 3.654 118.452 114.554 0.407 0.000 2.829 167 T HA 0.414 4.766 4.350 0.004 0.000 0.280 167 T C -1.331 173.310 174.700 -0.099 0.000 0.999 167 T CA -0.560 61.633 62.100 0.155 0.000 0.983 167 T CB 1.478 70.379 68.868 0.055 0.000 0.968 167 T HN 0.087 nan 8.240 nan 0.000 0.446 168 F N 3.906 123.527 119.950 -0.549 0.000 2.361 168 F HA 0.661 5.190 4.527 0.004 0.000 0.364 168 F C -0.302 175.204 175.800 -0.491 0.000 1.120 168 F CA -0.877 56.597 58.000 -0.876 0.000 1.102 168 F CB 0.551 38.700 39.000 -1.418 0.000 1.183 168 F HN 0.415 nan 8.300 nan 0.000 0.476 169 V N 6.080 125.374 119.914 -1.034 0.000 3.103 169 V HA 0.586 4.708 4.120 0.004 0.000 0.318 169 V C -1.302 174.219 176.094 -0.956 0.000 1.114 169 V CA -0.469 61.388 62.300 -0.739 0.000 1.020 169 V CB 1.955 33.500 31.823 -0.464 0.000 1.085 169 V HN 0.783 nan 8.190 nan 0.000 0.446 170 H N 1.845 120.611 119.070 -0.506 0.000 2.573 170 H HA 0.537 5.096 4.556 0.004 0.000 0.351 170 H C -0.517 174.749 175.328 -0.104 0.000 1.163 170 H CA -0.468 55.400 56.048 -0.299 0.000 1.205 170 H CB 1.092 30.734 29.762 -0.200 0.000 1.605 170 H HN 0.701 nan 8.280 nan 0.000 0.525 171 N N 1.606 120.381 118.700 0.124 0.000 2.425 171 N HA 0.219 4.961 4.740 0.004 0.000 0.268 171 N C -1.193 174.347 175.510 0.051 0.000 0.991 171 N CA -0.060 53.053 53.050 0.105 0.000 0.931 171 N CB 0.389 38.913 38.487 0.062 0.000 1.130 171 N HN 0.649 nan 8.380 nan 0.000 0.493 211 N N -0.526 118.186 118.700 0.020 0.000 2.292 211 N HA 0.700 5.442 4.740 0.004 0.000 0.303 211 N C 0.663 176.250 175.510 0.128 0.000 1.140 211 N CA -1.062 52.005 53.050 0.029 0.000 0.788 211 N CB 1.578 40.080 38.487 0.024 0.000 1.361 211 N HN 0.252 nan 8.380 nan 0.000 0.489 212 R N 0.684 121.252 120.500 0.113 0.000 3.160 212 R HA 0.306 4.648 4.340 0.004 0.000 0.266 212 R C -0.082 176.300 176.300 0.138 0.000 1.167 212 R CA -0.183 56.036 56.100 0.198 0.000 1.124 212 R CB -0.507 29.859 30.300 0.109 0.000 1.034 212 R HN 0.645 nan 8.270 nan 0.000 0.536 213 S N -1.426 114.341 115.700 0.113 0.000 3.445 213 S HA -0.136 4.336 4.470 0.004 0.000 0.319 213 S C -0.062 174.576 174.600 0.063 0.000 1.209 213 S CA 1.310 59.552 58.200 0.071 0.000 0.934 213 S CB -1.143 62.085 63.200 0.047 0.000 0.999 213 S HN 0.581 nan 8.310 nan 0.000 0.582 214 L N -1.250 120.018 121.223 0.075 0.000 3.659 214 L HA 0.236 4.578 4.340 0.004 0.000 0.372 214 L C 0.664 177.535 176.870 0.000 0.000 1.332 214 L CA -0.087 54.781 54.840 0.048 0.000 1.045 214 L CB 0.136 42.223 42.059 0.046 0.000 1.360 214 L HN 0.329 nan 8.230 nan 0.000 0.600 215 G N -0.495 108.227 108.800 -0.131 0.000 2.406 215 G HA2 0.344 4.306 3.960 0.004 0.000 0.251 215 G HA3 0.344 4.306 3.960 0.004 0.000 0.251 215 G C 0.328 175.153 174.900 -0.126 0.000 1.271 215 G CA 0.122 44.860 45.100 -0.603 0.000 0.859 215 G HN 0.534 nan 8.290 nan 0.000 0.540 216 H N 0.429 119.226 119.070 -0.456 0.000 2.904 216 H HA 0.027 4.585 4.556 0.003 0.000 0.242 216 H C -0.298 175.141 175.328 0.185 0.000 1.193 216 H CA -1.081 54.972 56.048 0.008 0.000 0.946 216 H CB -0.514 29.227 29.762 -0.036 0.000 2.135 216 H HN 0.645 nan 8.280 nan 0.000 0.652 217 W N 2.426 123.775 121.300 0.082 0.000 4.014 217 W HA -0.185 4.477 4.660 0.002 0.000 0.434 217 W C -1.005 175.429 176.519 -0.141 0.000 1.820 217 W CA 0.665 58.076 57.345 0.110 0.000 0.626 217 W CB -1.286 28.309 29.460 0.224 0.000 2.873 217 W HN 0.099 nan 8.180 nan 0.000 0.713 218 V N 4.622 124.542 119.914 0.011 0.000 2.539 218 V HA 0.183 4.305 4.120 0.004 0.000 0.292 218 V C 0.956 176.943 176.094 -0.179 0.000 1.045 218 V CA -0.666 61.568 62.300 -0.110 0.000 0.945 218 V CB 1.681 33.446 31.823 -0.097 0.000 0.993 218 V HN 0.363 nan 8.190 nan 0.000 0.464 219 D N 2.690 122.826 120.400 -0.440 0.000 2.393 219 D HA 0.030 4.672 4.640 0.004 0.000 0.246 219 D C 1.396 177.695 176.300 -0.002 0.000 1.275 219 D CA 0.377 54.092 54.000 -0.474 0.000 0.979 219 D CB 0.957 41.436 40.800 -0.535 0.000 1.101 219 D HN 0.529 nan 8.370 nan 0.000 0.505 220 S N 1.031 116.852 115.700 0.203 0.000 2.389 220 S HA -0.312 4.160 4.470 0.004 0.000 0.229 220 S C 1.504 176.155 174.600 0.086 0.000 1.048 220 S CA 1.452 59.753 58.200 0.168 0.000 1.117 220 S CB -0.816 62.501 63.200 0.194 0.000 1.020 220 S HN 0.583 nan 8.310 nan 0.000 0.430 221 N N 2.181 120.924 118.700 0.071 0.000 2.120 221 N HA 0.059 4.802 4.740 0.004 0.000 0.188 221 N C 1.255 176.775 175.510 0.017 0.000 1.024 221 N CA 1.388 54.464 53.050 0.042 0.000 0.852 221 N CB -0.700 37.812 38.487 0.042 0.000 1.003 221 N HN 0.843 nan 8.380 nan 0.000 0.424 222 G N 0.771 109.567 108.800 -0.006 0.000 2.798 222 G HA2 -0.120 3.842 3.960 0.004 0.000 0.167 222 G HA3 -0.120 3.842 3.960 0.004 0.000 0.167 222 G C -0.883 174.002 174.900 -0.025 0.000 1.082 222 G CA -0.577 44.511 45.100 -0.020 0.000 0.905 222 G HN 0.087 nan 8.290 nan 0.000 0.514 223 E N 0.223 120.392 120.200 -0.052 0.000 2.234 223 E HA 0.395 4.748 4.350 0.004 0.000 0.266 223 E C -2.701 173.864 176.600 -0.059 0.000 0.877 223 E CA -1.792 54.584 56.400 -0.040 0.000 0.758 223 E CB 2.760 32.437 29.700 -0.038 0.000 1.170 223 E HN 0.123 nan 8.360 nan 0.000 0.415 224 P HA 0.021 nan 4.420 nan 0.000 0.267 224 P C 0.198 177.480 177.300 -0.030 0.000 1.205 224 P CA -0.430 62.697 63.100 0.046 0.000 0.765 224 P CB 0.244 32.015 31.700 0.117 0.000 0.828 225 I N 3.246 123.760 120.570 -0.094 0.000 3.359 225 I HA -0.280 3.893 4.170 0.004 0.000 0.356 225 I C 1.480 177.572 176.117 -0.041 0.000 1.184 225 I CA 0.838 62.039 61.300 -0.166 0.000 1.514 225 I CB -0.572 37.360 38.000 -0.113 0.000 1.274 225 I HN 0.549 nan 8.210 nan 0.000 0.488 226 D N 5.100 125.480 120.400 -0.033 0.000 2.591 226 D HA -0.160 4.482 4.640 0.004 0.000 0.233 226 D C 1.413 177.748 176.300 0.059 0.000 1.211 226 D CA 3.188 57.203 54.000 0.026 0.000 1.027 226 D CB -0.208 40.624 40.800 0.054 0.000 1.522 226 D HN 0.830 nan 8.370 nan 0.000 0.548 227 G N -1.498 107.362 108.800 0.101 0.000 4.062 227 G HA2 -0.022 3.941 3.960 0.004 0.000 0.171 227 G HA3 -0.022 3.941 3.960 0.004 0.000 0.171 227 G C -0.220 174.820 174.900 0.232 0.000 0.858 227 G CA 0.055 45.240 45.100 0.143 0.000 0.924 227 G HN 0.429 nan 8.290 nan 0.000 0.359 228 K N 0.990 121.508 120.400 0.197 0.000 2.502 228 K HA 0.664 4.987 4.320 0.004 0.000 0.254 228 K C -1.373 175.297 176.600 0.117 0.000 0.947 228 K CA -0.603 55.779 56.287 0.157 0.000 0.834 228 K CB 1.411 33.978 32.500 0.111 0.000 1.112 228 K HN -0.002 nan 8.250 nan 0.000 0.427 229 L N 3.093 124.400 121.223 0.140 0.000 2.322 229 L HA 0.499 4.842 4.340 0.004 0.000 0.279 229 L C -0.101 176.895 176.870 0.211 0.000 1.036 229 L CA -0.520 54.434 54.840 0.189 0.000 0.807 229 L CB 1.347 43.540 42.059 0.224 0.000 1.226 229 L HN 0.480 nan 8.230 nan 0.000 0.433 230 R N 2.834 123.436 120.500 0.171 0.000 2.265 230 R HA 0.709 5.051 4.340 0.004 0.000 0.319 230 R C -1.436 174.973 176.300 0.182 0.000 1.006 230 R CA -0.229 55.922 56.100 0.086 0.000 0.880 230 R CB 0.468 30.793 30.300 0.042 0.000 1.077 230 R HN 0.476 nan 8.270 nan 0.000 0.454 231 F N -0.048 119.893 119.950 -0.015 0.000 2.678 231 F HA 0.482 5.011 4.527 0.003 0.000 0.308 231 F C -1.154 174.630 175.800 -0.026 0.000 1.118 231 F CA -1.015 56.967 58.000 -0.030 0.000 0.959 231 F CB 1.305 40.284 39.000 -0.035 0.000 1.305 231 F HN 0.464 nan 8.300 nan 0.000 0.443 232 T N 0.705 115.351 114.554 0.154 0.000 2.799 232 T HA 0.640 4.992 4.350 0.004 0.000 0.286 232 T C -0.386 174.411 174.700 0.163 0.000 0.973 232 T CA -0.701 61.424 62.100 0.041 0.000 1.035 232 T CB 1.206 70.082 68.868 0.013 0.000 0.932 232 T HN 0.730 nan 8.240 nan 0.000 0.469 233 V N 4.216 124.177 119.914 0.078 0.000 2.673 233 V HA 0.221 4.343 4.120 0.004 0.000 0.303 233 V C 1.576 177.705 176.094 0.059 0.000 1.046 233 V CA 0.049 62.423 62.300 0.123 0.000 1.126 233 V CB 0.668 32.509 31.823 0.030 0.000 0.934 233 V HN 1.048 nan 8.190 nan 0.000 0.487 234 R N 3.061 123.595 120.500 0.056 0.000 2.419 234 R HA 0.252 4.594 4.340 0.004 0.000 0.235 234 R C 0.272 176.555 176.300 -0.029 0.000 0.899 234 R CA 0.051 56.158 56.100 0.012 0.000 1.048 234 R CB 0.432 30.743 30.300 0.019 0.000 1.182 234 R HN 0.826 nan 8.270 nan 0.000 0.544 235 N N -0.323 118.344 118.700 -0.055 0.000 3.134 235 N HA 0.063 4.805 4.740 0.004 0.000 0.235 235 N C -2.007 173.357 175.510 -0.243 0.000 1.092 235 N CA -0.276 52.665 53.050 -0.183 0.000 1.038 235 N CB 2.396 40.735 38.487 -0.248 0.000 1.684 235 N HN -0.148 nan 8.380 nan 0.000 0.551 236 V N 4.357 124.110 119.914 -0.269 0.000 2.334 236 V HA 0.321 4.443 4.120 0.004 0.000 0.281 236 V C -0.230 175.701 176.094 -0.271 0.000 1.016 236 V CA -0.561 61.631 62.300 -0.180 0.000 0.832 236 V CB 0.838 32.614 31.823 -0.077 0.000 0.999 236 V HN 0.529 nan 8.190 nan 0.000 0.439 237 H N 2.974 122.037 119.070 -0.012 0.000 3.008 237 H HA 0.235 4.793 4.556 0.003 0.000 0.268 237 H C 0.334 175.590 175.328 -0.120 0.000 1.323 237 H CA -0.201 55.816 56.048 -0.050 0.000 1.401 237 H CB 0.681 30.435 29.762 -0.014 0.000 1.556 237 H HN 0.470 nan 8.280 nan 0.000 0.502 238 T N 2.636 117.085 114.554 -0.175 0.000 2.794 238 T HA 0.209 4.562 4.350 0.004 0.000 0.296 238 T C 0.604 175.187 174.700 -0.195 0.000 0.949 238 T CA 0.043 61.886 62.100 -0.428 0.000 1.101 238 T CB 0.717 69.042 68.868 -0.905 0.000 0.905 238 T HN 0.615 nan 8.240 nan 0.000 0.516 239 T N 2.144 116.624 114.554 -0.124 0.000 4.412 239 T HA 0.449 4.802 4.350 0.004 0.000 0.341 239 T C 0.914 175.612 174.700 -0.004 0.000 0.789 239 T CA 0.565 62.638 62.100 -0.044 0.000 0.944 239 T CB -0.481 68.379 68.868 -0.014 0.000 1.145 239 T HN 0.938 nan 8.240 nan 0.000 0.464 240 G N 5.811 114.616 108.800 0.008 0.000 4.608 240 G HA2 -0.323 3.639 3.960 0.004 0.000 0.352 240 G HA3 -0.323 3.639 3.960 0.004 0.000 0.352 240 G C 0.499 175.430 174.900 0.052 0.000 1.395 240 G CA 1.029 46.148 45.100 0.031 0.000 1.148 240 G HN 0.849 nan 8.290 nan 0.000 0.804 241 R N 0.338 120.870 120.500 0.053 0.000 2.523 241 R HA 0.567 4.909 4.340 0.004 0.000 0.229 241 R C 1.007 177.366 176.300 0.098 0.000 1.265 241 R CA -0.329 55.815 56.100 0.074 0.000 1.081 241 R CB -0.774 29.564 30.300 0.065 0.000 1.540 241 R HN 0.528 nan 8.270 nan 0.000 0.560 242 V N 1.416 121.404 119.914 0.123 0.000 2.960 242 V HA -0.143 3.980 4.120 0.004 0.000 0.282 242 V C 0.972 177.168 176.094 0.169 0.000 1.420 242 V CA 0.424 62.827 62.300 0.171 0.000 1.448 242 V CB -0.155 31.768 31.823 0.168 0.000 0.886 242 V HN 0.462 nan 8.190 nan 0.000 0.522 243 V N 4.982 125.031 119.914 0.226 0.000 2.775 243 V HA 0.543 4.665 4.120 0.004 0.000 0.299 243 V C 0.437 176.669 176.094 0.229 0.000 1.062 243 V CA 0.598 63.009 62.300 0.185 0.000 1.063 243 V CB 1.844 33.809 31.823 0.237 0.000 0.994 243 V HN 1.063 nan 8.190 nan 0.000 0.483 244 S N 4.922 120.743 115.700 0.201 0.000 2.707 244 S HA 0.564 5.036 4.470 0.004 0.000 0.303 244 S C -0.983 173.762 174.600 0.242 0.000 1.132 244 S CA -0.625 57.714 58.200 0.230 0.000 1.046 244 S CB 1.296 64.613 63.200 0.194 0.000 1.004 244 S HN 0.831 nan 8.310 nan 0.000 0.483 245 V N 4.915 124.976 119.914 0.246 0.000 2.488 245 V HA 0.308 4.430 4.120 0.004 0.000 0.277 245 V C 0.272 176.477 176.094 0.185 0.000 1.046 245 V CA -0.423 62.007 62.300 0.217 0.000 0.986 245 V CB 1.336 33.343 31.823 0.305 0.000 0.989 245 V HN 0.835 nan 8.190 nan 0.000 0.475 246 D N 3.961 124.451 120.400 0.150 0.000 2.373 246 D HA 0.495 5.137 4.640 0.004 0.000 0.227 246 D C 0.181 176.521 176.300 0.067 0.000 1.091 246 D CA 0.117 54.188 54.000 0.120 0.000 0.840 246 D CB 1.725 42.639 40.800 0.189 0.000 1.060 246 D HN 0.651 nan 8.370 nan 0.000 0.502 247 G N 1.168 109.944 108.800 -0.041 0.000 3.016 247 G HA2 0.603 4.565 3.960 0.004 0.000 0.270 247 G HA3 0.603 4.565 3.960 0.004 0.000 0.270 247 G C -0.942 173.917 174.900 -0.069 0.000 1.352 247 G CA -0.453 44.648 45.100 0.003 0.000 1.060 247 G HN 0.358 nan 8.290 nan 0.000 0.538 248 T N -0.523 114.043 114.554 0.019 0.000 3.041 248 T HA 0.321 4.673 4.350 0.004 0.000 0.321 248 T C 0.047 174.741 174.700 -0.010 0.000 1.184 248 T CA -0.614 61.459 62.100 -0.044 0.000 1.050 248 T CB 1.195 70.044 68.868 -0.031 0.000 1.159 248 T HN 0.182 nan 8.240 nan 0.000 0.469 249 L N 5.204 126.359 121.223 -0.114 0.000 2.612 249 L HA 0.309 4.651 4.340 0.004 0.000 0.230 249 L C 1.566 178.348 176.870 -0.147 0.000 1.140 249 L CA 0.245 55.005 54.840 -0.133 0.000 0.896 249 L CB -1.400 40.471 42.059 -0.312 0.000 1.065 249 L HN 0.705 nan 8.230 nan 0.000 0.447 250 I N 0.000 120.503 120.570 -0.112 0.000 2.984 250 I HA 0.000 4.172 4.170 0.004 0.000 0.288 250 I CA 0.000 61.241 61.300 -0.098 0.000 1.566 250 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494