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 3n1l_1_A DATA FIRST_RESID 55 DATA SEQUENCE GRVFAPYSVF KGKAALSAEP RLPTFNRLDS GGVKLNRRGV IMLTFWPSVG DATA SEQUENCE ERKYDWEKRQ LFALSATEVG SLISMGTRDS SEFFHDPSML SSNAGQVRKS DATA SEQUENCE LSIKPNADGS GYFISLSVVN NNLKTNDRFT VPVTTAEFAV MRTAFSFALP DATA SEQUENCE HIMGWDRFTN R 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 55 G C 0.000 174.854 174.900 -0.077 0.000 0.946 55 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 56 R N -1.439 118.997 120.500 -0.105 0.000 2.817 56 R HA 0.426 4.766 4.340 -0.000 0.000 0.264 56 R C -0.342 175.726 176.300 -0.387 0.000 1.009 56 R CA 0.448 56.362 56.100 -0.311 0.000 1.133 56 R CB 0.449 30.497 30.300 -0.420 0.000 1.013 56 R HN 0.329 nan 8.270 nan 0.000 0.453 57 V N 2.866 122.418 119.914 -0.604 0.000 2.686 57 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 57 V C -1.244 174.484 176.094 -0.609 0.000 1.065 57 V CA -0.613 61.430 62.300 -0.429 0.000 0.894 57 V CB 1.665 33.374 31.823 -0.189 0.000 1.004 57 V HN 0.533 nan 8.190 nan 0.000 0.424 58 F N 3.239 123.187 119.950 -0.003 0.000 2.434 58 F HA 0.738 5.265 4.527 -0.000 0.000 0.367 58 F C 0.432 176.233 175.800 0.000 0.000 1.093 58 F CA -0.471 57.525 58.000 -0.007 0.000 1.085 58 F CB 1.758 40.741 39.000 -0.028 0.000 1.322 58 F HN 0.530 nan 8.300 nan 0.000 0.452 59 A N 3.533 126.429 122.820 0.126 0.000 3.370 59 A HA 0.617 4.937 4.320 -0.000 0.000 0.295 59 A C -2.799 174.854 177.584 0.115 0.000 1.030 59 A CA -1.204 50.894 52.037 0.102 0.000 0.883 59 A CB -0.324 18.712 19.000 0.061 0.000 1.191 59 A HN 0.318 nan 8.150 nan 0.000 0.507 60 P HA 0.316 nan 4.420 nan 0.000 0.278 60 P C -0.889 176.522 177.300 0.185 0.000 1.238 60 P CA -0.227 62.962 63.100 0.147 0.000 0.794 60 P CB 0.427 32.204 31.700 0.128 0.000 0.955 61 Y N 1.632 121.978 120.300 0.077 0.000 2.327 61 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 61 Y C -0.478 175.447 175.900 0.042 0.000 1.035 61 Y CA 0.041 58.179 58.100 0.062 0.000 1.165 61 Y CB 0.694 39.190 38.460 0.060 0.000 1.181 61 Y HN 0.282 nan 8.280 nan 0.000 0.494 62 S N 4.568 119.945 115.700 -0.539 0.000 2.513 62 S HA 0.738 5.208 4.470 -0.000 0.000 0.299 62 S C -1.345 172.843 174.600 -0.686 0.000 1.087 62 S CA -0.852 57.045 58.200 -0.504 0.000 1.012 62 S CB 1.817 64.886 63.200 -0.218 0.000 1.044 62 S HN 0.444 nan 8.310 nan 0.000 0.485 63 V N 2.891 122.391 119.914 -0.690 0.000 2.483 63 V HA 0.511 4.631 4.120 -0.000 0.000 0.297 63 V C -1.423 174.295 176.094 -0.627 0.000 1.027 63 V CA -0.575 61.435 62.300 -0.483 0.000 0.855 63 V CB 0.838 32.464 31.823 -0.328 0.000 0.995 63 V HN 0.833 nan 8.190 nan 0.000 0.424 64 F N 4.729 124.495 119.950 -0.306 0.000 2.402 64 F HA 0.680 5.207 4.527 -0.000 0.000 0.355 64 F C 0.519 176.245 175.800 -0.124 0.000 1.123 64 F CA -0.437 57.345 58.000 -0.363 0.000 1.021 64 F CB 1.468 40.228 39.000 -0.401 0.000 1.160 64 F HN 0.306 nan 8.300 nan 0.000 0.451 65 K N 1.030 121.481 120.400 0.085 0.000 2.208 65 K HA 0.510 4.830 4.320 -0.000 0.000 0.241 65 K C 1.167 177.895 176.600 0.212 0.000 1.087 65 K CA -0.450 55.919 56.287 0.137 0.000 0.883 65 K CB 0.604 33.152 32.500 0.080 0.000 1.360 65 K HN 0.569 nan 8.250 nan 0.000 0.496 66 G N 1.050 109.936 108.800 0.144 0.000 2.553 66 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 66 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 66 G C 1.096 176.059 174.900 0.105 0.000 1.195 66 G CA 1.171 46.337 45.100 0.112 0.000 0.779 66 G HN 0.444 nan 8.290 nan 0.000 0.577 67 K N -0.082 120.391 120.400 0.121 0.000 2.334 67 K HA 0.525 4.845 4.320 -0.000 0.000 0.195 67 K C 0.549 177.257 176.600 0.179 0.000 1.045 67 K CA 0.522 56.876 56.287 0.112 0.000 1.004 67 K CB 0.802 33.358 32.500 0.093 0.000 0.837 67 K HN 0.386 nan 8.250 nan 0.000 0.510 68 A N 0.553 123.507 122.820 0.224 0.000 2.581 68 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 68 A C -1.762 175.794 177.584 -0.047 0.000 1.119 68 A CA -0.690 51.476 52.037 0.214 0.000 0.670 68 A CB 1.135 20.314 19.000 0.299 0.000 1.280 68 A HN 0.063 nan 8.150 nan 0.000 0.425 69 A N -0.468 122.030 122.820 -0.537 0.000 2.330 69 A HA 0.841 5.161 4.320 -0.000 0.000 0.329 69 A C -1.205 175.774 177.584 -1.009 0.000 1.135 69 A CA -0.471 50.812 52.037 -1.257 0.000 0.817 69 A CB 1.248 18.671 19.000 -2.628 0.000 1.269 69 A HN 1.982 nan 8.150 nan 0.000 0.469 70 L N 0.693 121.352 121.223 -0.939 0.000 2.431 70 L HA 0.769 5.109 4.340 -0.000 0.000 0.266 70 L C -0.414 176.201 176.870 -0.425 0.000 0.978 70 L CA 0.078 54.511 54.840 -0.679 0.000 0.822 70 L CB 2.020 43.713 42.059 -0.609 0.000 1.310 70 L HN 0.672 nan 8.230 nan 0.000 0.409 71 S N 3.088 118.712 115.700 -0.126 0.000 2.548 71 S HA 0.980 5.450 4.470 -0.000 0.000 0.286 71 S C -1.262 173.363 174.600 0.041 0.000 1.098 71 S CA -0.000 58.225 58.200 0.043 0.000 0.930 71 S CB 1.588 64.963 63.200 0.290 0.000 1.070 71 S HN 1.117 nan 8.310 nan 0.000 0.480 72 A N 3.254 126.141 122.820 0.112 0.000 2.381 72 A HA 0.789 5.109 4.320 -0.000 0.000 0.299 72 A C -1.092 176.577 177.584 0.141 0.000 1.049 72 A CA -0.689 51.441 52.037 0.155 0.000 0.715 72 A CB 1.051 20.243 19.000 0.320 0.000 1.222 72 A HN 0.861 nan 8.150 nan 0.000 0.428 73 E N 2.018 122.258 120.200 0.066 0.000 2.352 73 E HA 0.595 4.945 4.350 -0.000 0.000 0.280 73 E C -3.165 173.421 176.600 -0.024 0.000 0.930 73 E CA -2.180 54.245 56.400 0.041 0.000 0.765 73 E CB 1.895 31.635 29.700 0.066 0.000 1.219 73 E HN 0.267 nan 8.360 nan 0.000 0.434 74 P HA 0.138 nan 4.420 nan 0.000 0.268 74 P C -0.956 176.318 177.300 -0.042 0.000 1.205 74 P CA -0.446 62.616 63.100 -0.063 0.000 0.771 74 P CB 0.431 32.103 31.700 -0.046 0.000 0.858 75 R N 2.471 122.947 120.500 -0.040 0.000 2.409 75 R HA 0.451 4.791 4.340 -0.000 0.000 0.313 75 R C -0.455 175.837 176.300 -0.013 0.000 0.953 75 R CA -0.678 55.407 56.100 -0.027 0.000 0.849 75 R CB 0.119 30.406 30.300 -0.021 0.000 1.171 75 R HN 0.456 nan 8.270 nan 0.000 0.458 76 L N 5.010 126.235 121.223 0.002 0.000 2.464 76 L HA 0.423 4.763 4.340 -0.000 0.000 0.264 76 L C -1.583 175.322 176.870 0.058 0.000 1.199 76 L CA -1.685 53.181 54.840 0.043 0.000 0.818 76 L CB 0.546 42.640 42.059 0.057 0.000 1.102 76 L HN 0.452 nan 8.230 nan 0.000 0.473 77 P HA 0.148 nan 4.420 nan 0.000 0.274 77 P C -1.011 176.372 177.300 0.138 0.000 1.246 77 P CA -0.435 62.698 63.100 0.055 0.000 0.795 77 P CB 0.541 32.244 31.700 0.005 0.000 1.006 78 T N -1.300 113.274 114.554 0.033 0.000 2.859 78 T HA 0.681 5.030 4.350 -0.000 0.000 0.281 78 T C -0.384 174.345 174.700 0.048 0.000 1.005 78 T CA -0.419 61.757 62.100 0.126 0.000 1.025 78 T CB 0.311 69.207 68.868 0.046 0.000 0.977 78 T HN 0.066 nan 8.240 nan 0.000 0.458 79 F N 0.997 120.931 119.950 -0.026 0.000 2.557 79 F HA 0.641 5.168 4.527 -0.000 0.000 0.336 79 F C 0.471 176.255 175.800 -0.027 0.000 1.058 79 F CA -1.443 56.539 58.000 -0.030 0.000 0.988 79 F CB 1.441 40.414 39.000 -0.045 0.000 1.275 79 F HN 0.475 nan 8.300 nan 0.000 0.488 80 N N 0.358 119.150 118.700 0.154 0.000 2.295 80 N HA 0.308 5.047 4.740 -0.000 0.000 0.293 80 N C -1.114 174.440 175.510 0.074 0.000 1.040 80 N CA -0.801 52.296 53.050 0.078 0.000 0.840 80 N CB 2.043 40.548 38.487 0.030 0.000 1.468 80 N HN 0.384 nan 8.380 nan 0.000 0.478 81 R N 2.060 122.588 120.500 0.047 0.000 2.351 81 R HA 0.261 4.601 4.340 -0.000 0.000 0.321 81 R C 0.407 176.718 176.300 0.018 0.000 1.182 81 R CA -0.298 55.819 56.100 0.028 0.000 1.011 81 R CB 0.183 30.489 30.300 0.011 0.000 1.048 81 R HN 0.402 nan 8.270 nan 0.000 0.490 82 L N 1.636 122.871 121.223 0.019 0.000 2.517 82 L HA -0.164 4.176 4.340 -0.000 0.000 0.294 82 L C 1.615 178.489 176.870 0.005 0.000 1.264 82 L CA 0.403 55.249 54.840 0.011 0.000 0.839 82 L CB 0.291 42.356 42.059 0.010 0.000 1.098 82 L HN 0.597 nan 8.230 nan 0.000 0.525 83 D N -0.204 120.198 120.400 0.003 0.000 2.355 83 D HA -0.050 4.590 4.640 -0.000 0.000 0.218 83 D C 1.607 177.907 176.300 -0.000 0.000 1.004 83 D CA 0.487 54.488 54.000 0.001 0.000 0.880 83 D CB 0.462 41.263 40.800 0.000 0.000 0.911 83 D HN 0.504 nan 8.370 nan 0.000 0.528 84 S N -0.831 114.870 115.700 0.001 0.000 2.555 84 S HA 0.154 4.624 4.470 -0.000 0.000 0.230 84 S C 1.651 176.250 174.600 -0.002 0.000 0.978 84 S CA 0.706 58.906 58.200 -0.000 0.000 0.934 84 S CB 0.508 63.708 63.200 0.001 0.000 0.766 84 S HN 0.541 nan 8.310 nan 0.000 0.533 85 G N 0.794 109.593 108.800 -0.002 0.000 2.399 85 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 85 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 85 G C 0.522 175.417 174.900 -0.008 0.000 1.096 85 G CA -0.159 44.937 45.100 -0.006 0.000 0.650 85 G HN 0.797 nan 8.290 nan 0.000 0.512 86 G N -0.411 108.387 108.800 -0.005 0.000 2.529 86 G HA2 0.546 4.506 3.960 -0.000 0.000 0.277 86 G HA3 0.546 4.506 3.960 -0.000 0.000 0.277 86 G C -0.118 174.785 174.900 0.004 0.000 1.383 86 G CA 0.749 45.846 45.100 -0.005 0.000 1.050 86 G HN 1.254 nan 8.290 nan 0.000 0.526 87 V N -0.456 119.467 119.914 0.015 0.000 2.962 87 V HA 0.665 4.785 4.120 -0.000 0.000 0.313 87 V C -0.266 175.887 176.094 0.099 0.000 1.099 87 V CA -0.876 61.461 62.300 0.062 0.000 0.971 87 V CB 2.092 33.948 31.823 0.054 0.000 1.028 87 V HN 0.885 nan 8.190 nan 0.000 0.430 88 K N 2.987 123.464 120.400 0.128 0.000 2.513 88 K HA 0.570 4.889 4.320 -0.000 0.000 0.251 88 K C -1.608 174.941 176.600 -0.084 0.000 0.939 88 K CA -0.694 55.614 56.287 0.036 0.000 0.793 88 K CB 2.620 35.123 32.500 0.005 0.000 1.241 88 K HN 0.683 nan 8.250 nan 0.000 0.431 89 L N 4.153 125.199 121.223 -0.295 0.000 2.410 89 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 89 L C 0.481 177.136 176.870 -0.360 0.000 1.152 89 L CA 0.118 54.538 54.840 -0.699 0.000 0.855 89 L CB 0.555 42.217 42.059 -0.661 0.000 1.129 89 L HN 0.878 nan 8.230 nan 0.000 0.463 90 N N 3.886 122.379 118.700 -0.344 0.000 2.518 90 N HA 0.118 4.858 4.740 -0.000 0.000 0.230 90 N C -0.131 175.295 175.510 -0.140 0.000 1.022 90 N CA 0.375 53.324 53.050 -0.167 0.000 1.172 90 N CB 0.304 38.733 38.487 -0.096 0.000 1.498 90 N HN 0.549 nan 8.380 nan 0.000 0.602 91 R N 1.424 121.851 120.500 -0.122 0.000 2.407 91 R HA 0.260 4.600 4.340 -0.000 0.000 0.303 91 R C -0.590 175.650 176.300 -0.101 0.000 0.981 91 R CA -0.562 55.484 56.100 -0.090 0.000 0.905 91 R CB 0.761 31.027 30.300 -0.055 0.000 1.099 91 R HN 0.263 nan 8.270 nan 0.000 0.459 92 R N 1.381 121.829 120.500 -0.087 0.000 2.543 92 R HA 0.163 4.503 4.340 -0.000 0.000 0.277 92 R C 0.141 176.407 176.300 -0.058 0.000 1.074 92 R CA 0.046 56.098 56.100 -0.081 0.000 1.076 92 R CB 1.073 31.328 30.300 -0.074 0.000 0.993 92 R HN 0.836 nan 8.270 nan 0.000 0.459 93 G N 0.717 109.490 108.800 -0.044 0.000 2.606 93 G HA2 0.379 4.339 3.960 -0.000 0.000 0.252 93 G HA3 0.379 4.339 3.960 -0.000 0.000 0.252 93 G C -0.286 174.583 174.900 -0.051 0.000 1.206 93 G CA -0.250 44.832 45.100 -0.031 0.000 0.861 93 G HN 0.459 nan 8.290 nan 0.000 0.561 94 V N -1.368 118.514 119.914 -0.054 0.000 3.182 94 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 94 V C -0.466 175.570 176.094 -0.097 0.000 1.240 94 V CA -1.356 60.902 62.300 -0.070 0.000 1.063 94 V CB 1.979 33.773 31.823 -0.048 0.000 1.076 94 V HN 0.629 nan 8.190 nan 0.000 0.446 95 I N 2.506 122.991 120.570 -0.142 0.000 2.328 95 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 95 I C -0.361 175.694 176.117 -0.103 0.000 1.012 95 I CA -0.329 60.842 61.300 -0.214 0.000 1.195 95 I CB 1.642 39.333 38.000 -0.516 0.000 1.350 95 I HN 0.763 nan 8.210 nan 0.000 0.464 96 M N 8.218 127.794 119.600 -0.041 0.000 2.180 96 M HA 0.395 4.875 4.480 -0.000 0.000 0.358 96 M C -1.268 175.075 176.300 0.072 0.000 1.233 96 M CA 0.268 55.589 55.300 0.035 0.000 1.114 96 M CB 0.559 33.183 32.600 0.040 0.000 1.594 96 M HN 0.365 nan 8.290 nan 0.000 0.467 97 L N 4.779 126.090 121.223 0.146 0.000 2.307 97 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 97 L C -0.415 176.541 176.870 0.144 0.000 1.023 97 L CA -0.600 54.323 54.840 0.138 0.000 0.810 97 L CB 1.802 44.001 42.059 0.232 0.000 1.231 97 L HN 0.655 nan 8.230 nan 0.000 0.423 98 T N 2.761 117.343 114.554 0.047 0.000 2.786 98 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 98 T C -0.676 174.062 174.700 0.063 0.000 0.992 98 T CA -0.320 61.835 62.100 0.091 0.000 0.954 98 T CB 0.738 69.649 68.868 0.071 0.000 0.934 98 T HN 0.076 nan 8.240 nan 0.000 0.440 99 F N 2.999 122.969 119.950 0.032 0.000 2.443 99 F HA 0.744 5.271 4.527 -0.000 0.000 0.335 99 F C -0.215 175.467 175.800 -0.197 0.000 1.104 99 F CA -0.988 56.937 58.000 -0.125 0.000 1.013 99 F CB 1.381 40.155 39.000 -0.377 0.000 1.136 99 F HN 0.709 nan 8.300 nan 0.000 0.470 100 W N 3.055 124.191 121.300 -0.274 0.000 3.217 100 W HA 0.747 5.406 4.660 -0.000 0.000 0.323 100 W C -3.441 173.197 176.519 0.198 0.000 1.216 100 W CA -2.631 54.606 57.345 -0.179 0.000 1.194 100 W CB 0.861 30.286 29.460 -0.059 0.000 1.397 100 W HN 0.175 nan 8.180 nan 0.000 0.537 101 P HA 0.160 nan 4.420 nan 0.000 0.279 101 P C -0.135 177.336 177.300 0.284 0.000 1.239 101 P CA -0.224 63.133 63.100 0.429 0.000 0.789 101 P CB 1.565 33.528 31.700 0.439 0.000 0.933 102 S N 2.281 118.045 115.700 0.107 0.000 2.422 102 S HA 0.382 4.852 4.470 -0.000 0.000 0.283 102 S C 0.229 174.746 174.600 -0.138 0.000 1.163 102 S CA -0.612 57.415 58.200 -0.288 0.000 1.054 102 S CB -0.709 62.229 63.200 -0.436 0.000 0.967 102 S HN 0.315 nan 8.310 nan 0.000 0.499 103 V N 2.159 122.012 119.914 -0.102 0.000 2.716 103 V HA 0.920 5.040 4.120 -0.000 0.000 0.304 103 V C 1.325 177.377 176.094 -0.070 0.000 1.053 103 V CA -0.003 62.278 62.300 -0.031 0.000 0.984 103 V CB 0.071 31.920 31.823 0.042 0.000 1.021 103 V HN 1.479 nan 8.190 nan 0.000 0.467 104 G N 3.578 112.355 108.800 -0.037 0.000 2.652 104 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.318 104 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.318 104 G C -0.132 174.728 174.900 -0.066 0.000 1.295 104 G CA 0.806 45.884 45.100 -0.036 0.000 0.999 104 G HN 1.171 nan 8.290 nan 0.000 0.548 105 E N 0.614 120.779 120.200 -0.058 0.000 2.145 105 E HA 0.536 4.886 4.350 -0.000 0.000 0.270 105 E C 0.612 177.167 176.600 -0.076 0.000 0.906 105 E CA -0.556 55.808 56.400 -0.060 0.000 0.761 105 E CB 1.425 31.108 29.700 -0.028 0.000 1.116 105 E HN 0.732 nan 8.360 nan 0.000 0.408 106 R N 3.044 123.478 120.500 -0.110 0.000 2.955 106 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 106 R C -1.021 175.238 176.300 -0.070 0.000 0.848 106 R CA 0.838 56.892 56.100 -0.078 0.000 0.586 106 R CB -0.587 29.728 30.300 0.025 0.000 1.098 106 R HN 0.454 nan 8.270 nan 0.000 0.499 107 K N 1.677 121.923 120.400 -0.257 0.000 2.532 107 K HA 0.336 4.656 4.320 -0.000 0.000 0.265 107 K C -1.818 174.644 176.600 -0.231 0.000 0.948 107 K CA -0.714 55.537 56.287 -0.060 0.000 0.842 107 K CB 1.350 33.857 32.500 0.011 0.000 1.392 107 K HN 0.138 nan 8.250 nan 0.000 0.436 108 Y N 0.627 121.070 120.300 0.238 0.000 2.421 108 Y HA 0.161 4.710 4.550 -0.000 0.000 0.339 108 Y C -0.242 175.957 175.900 0.499 0.000 0.996 108 Y CA -0.933 57.370 58.100 0.338 0.000 1.046 108 Y CB 1.780 40.450 38.460 0.351 0.000 1.226 108 Y HN 0.461 nan 8.280 nan 0.000 0.445 109 D N 3.280 124.035 120.400 0.591 0.000 2.517 109 D HA -0.057 4.583 4.640 -0.000 0.000 0.220 109 D C 0.738 177.347 176.300 0.515 0.000 1.158 109 D CA -0.088 54.189 54.000 0.462 0.000 0.992 109 D CB 0.167 41.144 40.800 0.296 0.000 1.058 109 D HN 0.809 nan 8.370 nan 0.000 0.516 110 W N 3.503 124.955 121.300 0.254 0.000 2.424 110 W HA -0.170 4.490 4.660 -0.000 0.000 0.264 110 W C 0.728 177.224 176.519 -0.039 0.000 1.229 110 W CA 0.497 57.787 57.345 -0.092 0.000 1.208 110 W CB 0.454 29.788 29.460 -0.210 0.000 1.127 110 W HN 0.364 nan 8.180 nan 0.000 0.588 111 E N 0.293 120.533 120.200 0.067 0.000 2.274 111 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 111 E C 1.201 177.764 176.600 -0.062 0.000 0.996 111 E CA 1.091 57.480 56.400 -0.017 0.000 0.840 111 E CB -0.264 29.482 29.700 0.077 0.000 0.772 111 E HN 0.368 nan 8.360 nan 0.000 0.491 112 K N 1.792 122.200 120.400 0.014 0.000 2.675 112 K HA 0.135 4.455 4.320 -0.000 0.000 0.213 112 K C 0.414 177.039 176.600 0.040 0.000 1.074 112 K CA -0.204 56.132 56.287 0.082 0.000 1.172 112 K CB 0.505 33.130 32.500 0.209 0.000 0.927 112 K HN 0.089 nan 8.250 nan 0.000 0.471 113 R N 0.668 121.041 120.500 -0.212 0.000 2.679 113 R HA 0.179 4.519 4.340 -0.000 0.000 0.269 113 R C -0.357 175.817 176.300 -0.209 0.000 1.076 113 R CA -0.274 55.631 56.100 -0.325 0.000 1.160 113 R CB 0.555 30.378 30.300 -0.794 0.000 1.054 113 R HN -0.090 nan 8.270 nan 0.000 0.507 114 Q N 2.016 121.696 119.800 -0.201 0.000 2.375 114 Q HA 0.440 4.780 4.340 -0.000 0.000 0.271 114 Q C -0.711 175.326 176.000 0.063 0.000 1.074 114 Q CA -0.823 54.966 55.803 -0.022 0.000 0.808 114 Q CB 2.716 31.516 28.738 0.104 0.000 1.327 114 Q HN 0.561 nan 8.270 nan 0.000 0.441 115 L N 1.392 122.674 121.223 0.097 0.000 2.334 115 L HA 0.637 4.977 4.340 -0.000 0.000 0.272 115 L C -0.762 176.265 176.870 0.261 0.000 1.020 115 L CA -0.881 54.049 54.840 0.150 0.000 0.812 115 L CB 1.170 43.267 42.059 0.062 0.000 1.264 115 L HN 0.535 nan 8.230 nan 0.000 0.439 116 F N 1.277 121.310 119.950 0.137 0.000 2.585 116 F HA 0.606 5.133 4.527 -0.000 0.000 0.319 116 F C -0.404 175.455 175.800 0.099 0.000 1.165 116 F CA -0.541 57.529 58.000 0.116 0.000 0.949 116 F CB 1.576 40.648 39.000 0.120 0.000 1.218 116 F HN 0.435 nan 8.300 nan 0.000 0.453 117 A N 7.439 130.224 122.820 -0.058 0.000 2.260 117 A HA 0.610 4.930 4.320 -0.000 0.000 0.312 117 A C -0.956 176.690 177.584 0.102 0.000 1.321 117 A CA -0.538 51.520 52.037 0.035 0.000 0.928 117 A CB 0.085 19.072 19.000 -0.022 0.000 1.158 117 A HN 0.773 nan 8.150 nan 0.000 0.542 118 L N 3.472 124.768 121.223 0.121 0.000 2.313 118 L HA 0.216 4.556 4.340 -0.000 0.000 0.282 118 L C 1.097 177.945 176.870 -0.035 0.000 1.092 118 L CA -0.369 54.504 54.840 0.055 0.000 0.831 118 L CB 0.781 42.835 42.059 -0.009 0.000 1.159 118 L HN 0.882 nan 8.230 nan 0.000 0.442 119 S N 2.271 117.947 115.700 -0.041 0.000 2.617 119 S HA 0.279 4.749 4.470 -0.000 0.000 0.259 119 S C 1.342 175.884 174.600 -0.097 0.000 1.301 119 S CA -0.183 57.973 58.200 -0.073 0.000 0.984 119 S CB 1.309 64.467 63.200 -0.070 0.000 0.954 119 S HN 0.673 nan 8.310 nan 0.000 0.572 120 A N 1.001 123.764 122.820 -0.094 0.000 1.917 120 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 120 A C 2.245 179.773 177.584 -0.093 0.000 1.182 120 A CA 2.325 54.300 52.037 -0.104 0.000 0.633 120 A CB -1.917 17.014 19.000 -0.115 0.000 0.819 120 A HN 0.872 nan 8.150 nan 0.000 0.448 121 T N -0.607 113.897 114.554 -0.083 0.000 2.904 121 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 121 T C 1.749 176.399 174.700 -0.083 0.000 1.059 121 T CA 1.486 63.548 62.100 -0.063 0.000 1.137 121 T CB -0.150 68.694 68.868 -0.039 0.000 0.879 121 T HN 0.661 nan 8.240 nan 0.000 0.467 122 E N 0.488 120.585 120.200 -0.171 0.000 2.106 122 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 122 E C 2.284 178.771 176.600 -0.188 0.000 0.984 122 E CA 0.633 56.800 56.400 -0.387 0.000 0.806 122 E CB -0.154 29.138 29.700 -0.680 0.000 0.750 122 E HN 0.190 nan 8.360 nan 0.000 0.458 123 V N 0.657 120.514 119.914 -0.095 0.000 2.332 123 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 123 V C 2.306 178.435 176.094 0.059 0.000 1.055 123 V CA 2.049 64.360 62.300 0.019 0.000 1.038 123 V CB -0.952 30.846 31.823 -0.042 0.000 0.651 123 V HN 0.453 nan 8.190 nan 0.000 0.450 124 G N -1.229 107.578 108.800 0.011 0.000 2.432 124 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 124 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 124 G C 1.901 176.843 174.900 0.070 0.000 1.135 124 G CA 1.263 46.377 45.100 0.025 0.000 0.767 124 G HN 0.524 nan 8.290 nan 0.000 0.550 125 S N -0.320 115.440 115.700 0.099 0.000 2.383 125 S HA 0.034 4.504 4.470 -0.000 0.000 0.227 125 S C 2.259 176.996 174.600 0.227 0.000 1.026 125 S CA 1.120 59.432 58.200 0.186 0.000 0.981 125 S CB -0.155 63.222 63.200 0.296 0.000 0.818 125 S HN 0.357 nan 8.310 nan 0.000 0.472 126 L N 1.743 123.112 121.223 0.243 0.000 2.131 126 L HA 0.146 4.486 4.340 -0.000 0.000 0.206 126 L C 2.209 179.160 176.870 0.136 0.000 1.087 126 L CA 1.382 56.369 54.840 0.245 0.000 0.767 126 L CB -0.343 41.883 42.059 0.279 0.000 0.917 126 L HN 0.557 nan 8.230 nan 0.000 0.441 127 I N -2.873 117.747 120.570 0.083 0.000 2.928 127 I HA -0.056 4.114 4.170 -0.000 0.000 0.266 127 I C 1.766 177.916 176.117 0.056 0.000 1.234 127 I CA 1.125 62.436 61.300 0.017 0.000 1.483 127 I CB -0.443 37.571 38.000 0.023 0.000 1.097 127 I HN 0.305 nan 8.210 nan 0.000 0.455 128 S N -0.032 115.720 115.700 0.086 0.000 2.572 128 S HA 0.378 4.848 4.470 -0.000 0.000 0.228 128 S C 0.614 175.277 174.600 0.106 0.000 0.963 128 S CA -0.610 57.640 58.200 0.083 0.000 0.939 128 S CB -0.347 62.895 63.200 0.069 0.000 0.804 128 S HN 0.318 nan 8.310 nan 0.000 0.480 129 M N 2.872 122.557 119.600 0.142 0.000 2.217 129 M HA 0.326 4.806 4.480 -0.000 0.000 0.352 129 M C 1.059 177.461 176.300 0.169 0.000 1.376 129 M CA -0.172 55.220 55.300 0.152 0.000 1.107 129 M CB 0.644 33.340 32.600 0.160 0.000 1.723 129 M HN 0.447 nan 8.290 nan 0.000 0.461 130 G N 1.968 110.847 108.800 0.132 0.000 2.667 130 G HA2 0.084 4.044 3.960 -0.000 0.000 0.250 130 G HA3 0.084 4.044 3.960 -0.000 0.000 0.250 130 G C 0.747 175.741 174.900 0.157 0.000 1.212 130 G CA -0.581 44.592 45.100 0.122 0.000 0.874 130 G HN 0.782 nan 8.290 nan 0.000 0.561 131 T N 0.060 114.674 114.554 0.100 0.000 2.778 131 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 131 T C 2.326 176.991 174.700 -0.059 0.000 1.050 131 T CA 1.451 63.560 62.100 0.016 0.000 1.137 131 T CB -0.058 68.791 68.868 -0.031 0.000 0.860 131 T HN 0.361 nan 8.240 nan 0.000 0.468 132 R N 0.351 120.851 120.500 -0.001 0.000 2.397 132 R HA 0.201 4.541 4.340 -0.000 0.000 0.241 132 R C -0.161 176.157 176.300 0.030 0.000 0.914 132 R CA -0.090 56.000 56.100 -0.017 0.000 1.071 132 R CB 0.410 30.702 30.300 -0.014 0.000 1.116 132 R HN 0.266 nan 8.270 nan 0.000 0.524 133 D N 0.107 120.554 120.400 0.079 0.000 2.357 133 D HA 0.153 4.793 4.640 -0.000 0.000 0.242 133 D C 0.023 176.381 176.300 0.096 0.000 1.153 133 D CA 0.413 54.462 54.000 0.081 0.000 0.918 133 D CB 1.400 42.255 40.800 0.091 0.000 1.181 133 D HN 0.118 nan 8.370 nan 0.000 0.435 134 S N -1.067 114.661 115.700 0.047 0.000 2.588 134 S HA 0.762 5.232 4.470 -0.000 0.000 0.275 134 S C -0.813 173.755 174.600 -0.053 0.000 1.130 134 S CA -0.873 57.333 58.200 0.010 0.000 0.855 134 S CB 1.720 64.928 63.200 0.013 0.000 1.116 134 S HN 0.402 nan 8.310 nan 0.000 0.472 135 S N 0.013 115.618 115.700 -0.159 0.000 2.595 135 S HA 0.806 5.276 4.470 -0.000 0.000 0.281 135 S C -1.262 173.003 174.600 -0.558 0.000 1.117 135 S CA -0.803 57.204 58.200 -0.322 0.000 0.873 135 S CB 1.865 64.846 63.200 -0.365 0.000 1.108 135 S HN 0.947 nan 8.310 nan 0.000 0.477 136 E N 0.434 120.243 120.200 -0.652 0.000 2.278 136 E HA 0.568 4.918 4.350 -0.000 0.000 0.272 136 E C -1.933 174.228 176.600 -0.731 0.000 0.890 136 E CA -0.593 55.378 56.400 -0.716 0.000 0.770 136 E CB 1.004 30.483 29.700 -0.367 0.000 1.212 136 E HN 0.531 nan 8.360 nan 0.000 0.415 137 F N 3.314 123.012 119.950 -0.420 0.000 2.480 137 F HA 0.565 5.092 4.527 -0.000 0.000 0.329 137 F C -0.542 175.035 175.800 -0.371 0.000 1.091 137 F CA -0.838 57.042 58.000 -0.200 0.000 0.972 137 F CB 0.928 39.927 39.000 -0.001 0.000 1.150 137 F HN 0.296 nan 8.300 nan 0.000 0.467 138 F N 1.546 121.788 119.950 0.487 0.000 2.518 138 F HA 0.481 5.008 4.527 -0.000 0.000 0.323 138 F C -0.128 175.987 175.800 0.526 0.000 1.129 138 F CA -0.649 57.592 58.000 0.401 0.000 0.920 138 F CB 1.442 40.585 39.000 0.238 0.000 1.160 138 F HN 0.458 nan 8.300 nan 0.000 0.440 139 H N 1.186 120.454 119.070 0.331 0.000 2.717 139 H HA 0.272 4.828 4.556 -0.000 0.000 0.366 139 H C -1.498 173.874 175.328 0.073 0.000 1.132 139 H CA -0.994 55.104 56.048 0.084 0.000 1.180 139 H CB 2.725 32.336 29.762 -0.253 0.000 1.678 139 H HN 0.421 nan 8.280 nan 0.000 0.537 140 D N 3.775 124.234 120.400 0.098 0.000 2.462 140 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 140 D C -1.914 174.382 176.300 -0.007 0.000 1.122 140 D CA -2.480 51.554 54.000 0.056 0.000 0.864 140 D CB 1.915 42.743 40.800 0.046 0.000 1.098 140 D HN 0.210 nan 8.370 nan 0.000 0.541 141 P HA -0.071 nan 4.420 nan 0.000 0.216 141 P C 0.183 177.466 177.300 -0.027 0.000 1.153 141 P CA 0.832 63.917 63.100 -0.025 0.000 0.858 141 P CB 0.276 31.976 31.700 -0.000 0.000 0.789 142 S N -0.544 115.150 115.700 -0.010 0.000 2.738 142 S HA 0.273 4.743 4.470 -0.000 0.000 0.227 142 S C 0.353 174.945 174.600 -0.013 0.000 1.311 142 S CA -0.347 57.846 58.200 -0.010 0.000 1.249 142 S CB -0.823 62.377 63.200 0.000 0.000 1.030 142 S HN 0.096 nan 8.310 nan 0.000 0.512 143 M N 1.960 121.544 119.600 -0.026 0.000 2.255 143 M HA 0.303 4.783 4.480 -0.000 0.000 0.336 143 M C 0.326 176.611 176.300 -0.026 0.000 1.135 143 M CA -0.009 55.275 55.300 -0.027 0.000 1.145 143 M CB 0.237 32.808 32.600 -0.048 0.000 1.473 143 M HN 0.408 nan 8.290 nan 0.000 0.462 144 L N 1.148 122.359 121.223 -0.020 0.000 4.491 144 L HA -0.316 4.024 4.340 -0.000 0.000 0.433 144 L C 0.330 177.191 176.870 -0.015 0.000 1.135 144 L CA 0.699 55.528 54.840 -0.018 0.000 0.971 144 L CB -2.711 39.334 42.059 -0.023 0.000 1.949 144 L HN 0.915 nan 8.230 nan 0.000 0.953 145 S N -1.740 113.952 115.700 -0.013 0.000 2.795 145 S HA 0.579 5.049 4.470 -0.000 0.000 0.308 145 S C 1.173 175.770 174.600 -0.006 0.000 1.098 145 S CA 0.047 58.241 58.200 -0.010 0.000 0.934 145 S CB 1.687 64.881 63.200 -0.011 0.000 1.300 145 S HN 0.179 nan 8.310 nan 0.000 0.566 146 S N 0.891 116.589 115.700 -0.004 0.000 2.414 146 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 146 S C 0.763 175.364 174.600 0.001 0.000 1.022 146 S CA 0.893 59.092 58.200 -0.001 0.000 0.958 146 S CB -1.014 62.186 63.200 -0.001 0.000 0.797 146 S HN 0.786 nan 8.310 nan 0.000 0.493 147 N N 2.272 120.973 118.700 0.001 0.000 2.276 147 N HA 0.488 5.228 4.740 -0.000 0.000 0.212 147 N C 0.041 175.555 175.510 0.007 0.000 1.127 147 N CA 0.333 53.385 53.050 0.005 0.000 0.834 147 N CB 0.115 38.606 38.487 0.005 0.000 1.014 147 N HN 0.526 nan 8.380 nan 0.000 0.491 148 A N -0.082 122.741 122.820 0.005 0.000 2.386 148 A HA 0.554 4.874 4.320 -0.000 0.000 0.248 148 A C 1.634 179.225 177.584 0.013 0.000 1.082 148 A CA 0.298 52.340 52.037 0.008 0.000 0.789 148 A CB -0.281 18.721 19.000 0.003 0.000 1.025 148 A HN 0.434 nan 8.150 nan 0.000 0.490 149 G N 0.229 109.041 108.800 0.019 0.000 2.253 149 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 149 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 149 G C 0.888 175.803 174.900 0.025 0.000 0.998 149 G CA 1.008 46.121 45.100 0.022 0.000 0.621 149 G HN 0.777 nan 8.290 nan 0.000 0.524 150 Q N -0.557 119.257 119.800 0.024 0.000 2.033 150 Q HA 0.339 4.679 4.340 -0.000 0.000 0.196 150 Q C 1.023 177.044 176.000 0.034 0.000 0.970 150 Q CA 1.469 57.287 55.803 0.025 0.000 0.828 150 Q CB 0.326 29.076 28.738 0.020 0.000 0.895 150 Q HN 0.446 nan 8.270 nan 0.000 0.440 151 V N 0.843 120.781 119.914 0.041 0.000 2.459 151 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 151 V C -0.588 175.551 176.094 0.076 0.000 1.029 151 V CA -0.668 61.665 62.300 0.055 0.000 0.874 151 V CB 1.768 33.621 31.823 0.050 0.000 0.985 151 V HN 0.124 nan 8.190 nan 0.000 0.438 152 R N 3.728 124.286 120.500 0.096 0.000 2.502 152 R HA 0.527 4.867 4.340 -0.000 0.000 0.300 152 R C -1.094 175.309 176.300 0.171 0.000 0.984 152 R CA -0.671 55.512 56.100 0.138 0.000 0.882 152 R CB 1.527 31.904 30.300 0.129 0.000 1.180 152 R HN 0.679 nan 8.270 nan 0.000 0.444 153 K N 1.697 122.236 120.400 0.230 0.000 2.221 153 K HA 0.373 4.693 4.320 -0.000 0.000 0.258 153 K C -0.928 175.870 176.600 0.331 0.000 0.944 153 K CA -0.720 55.731 56.287 0.274 0.000 0.823 153 K CB 2.168 34.864 32.500 0.327 0.000 1.113 153 K HN 0.592 nan 8.250 nan 0.000 0.431 154 S N 2.780 118.571 115.700 0.151 0.000 2.614 154 S HA 0.461 4.931 4.470 -0.000 0.000 0.288 154 S C -1.256 173.129 174.600 -0.358 0.000 1.137 154 S CA -0.962 57.161 58.200 -0.128 0.000 0.992 154 S CB 1.018 64.097 63.200 -0.201 0.000 1.026 154 S HN 0.499 nan 8.310 nan 0.000 0.486 155 L N 3.899 124.734 121.223 -0.647 0.000 2.296 155 L HA 0.780 5.120 4.340 -0.000 0.000 0.286 155 L C -0.314 176.225 176.870 -0.553 0.000 1.023 155 L CA 0.139 54.554 54.840 -0.709 0.000 0.812 155 L CB 1.845 43.200 42.059 -1.173 0.000 1.223 155 L HN 0.927 nan 8.230 nan 0.000 0.421 156 S N 5.297 120.770 115.700 -0.379 0.000 2.473 156 S HA 0.718 5.188 4.470 -0.000 0.000 0.307 156 S C -0.530 173.961 174.600 -0.181 0.000 1.094 156 S CA -0.694 57.317 58.200 -0.315 0.000 1.070 156 S CB 1.193 64.260 63.200 -0.221 0.000 1.019 156 S HN 0.521 nan 8.310 nan 0.000 0.480 157 I N 2.771 123.224 120.570 -0.194 0.000 2.382 157 I HA 0.413 4.583 4.170 -0.000 0.000 0.285 157 I C -0.340 175.763 176.117 -0.023 0.000 1.007 157 I CA -0.510 60.734 61.300 -0.093 0.000 1.142 157 I CB 1.374 39.285 38.000 -0.148 0.000 1.289 157 I HN 0.571 nan 8.210 nan 0.000 0.453 158 K N 7.070 127.533 120.400 0.103 0.000 2.316 158 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 158 K C -2.710 174.019 176.600 0.215 0.000 0.934 158 K CA -1.899 54.477 56.287 0.149 0.000 0.802 158 K CB 1.959 34.533 32.500 0.123 0.000 1.171 158 K HN 0.151 nan 8.250 nan 0.000 0.426 159 P HA -0.027 nan 4.420 nan 0.000 0.267 159 P C -1.081 176.177 177.300 -0.070 0.000 1.205 159 P CA -0.316 62.664 63.100 -0.201 0.000 0.765 159 P CB 0.209 31.803 31.700 -0.177 0.000 0.828 160 N N 1.844 120.426 118.700 -0.196 0.000 2.444 160 N HA 0.214 4.954 4.740 -0.000 0.000 0.255 160 N C 1.224 176.717 175.510 -0.027 0.000 1.255 160 N CA -0.276 52.776 53.050 0.003 0.000 0.933 160 N CB 0.046 38.388 38.487 -0.242 0.000 1.143 160 N HN 0.281 nan 8.380 nan 0.000 0.453 161 A N 0.906 123.758 122.820 0.053 0.000 1.892 161 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 161 A C 1.482 179.045 177.584 -0.035 0.000 1.188 161 A CA 1.981 54.023 52.037 0.008 0.000 0.631 161 A CB -0.981 18.035 19.000 0.027 0.000 0.822 161 A HN 0.871 nan 8.150 nan 0.000 0.447 162 D N -1.144 119.230 120.400 -0.044 0.000 2.182 162 D HA 0.019 4.659 4.640 -0.000 0.000 0.201 162 D C 1.522 177.764 176.300 -0.097 0.000 0.986 162 D CA 1.500 55.463 54.000 -0.062 0.000 0.847 162 D CB -0.701 40.062 40.800 -0.062 0.000 0.942 162 D HN 0.927 nan 8.370 nan 0.000 0.467 163 G N 0.315 109.024 108.800 -0.153 0.000 2.157 163 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.248 163 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.248 163 G C 1.005 175.770 174.900 -0.225 0.000 0.979 163 G CA 0.862 45.839 45.100 -0.206 0.000 0.650 163 G HN 0.521 nan 8.290 nan 0.000 0.529 164 S N -0.528 115.053 115.700 -0.199 0.000 2.603 164 S HA 0.546 5.016 4.470 -0.000 0.000 0.220 164 S C 1.443 175.910 174.600 -0.221 0.000 0.967 164 S CA 1.083 59.182 58.200 -0.167 0.000 0.920 164 S CB 0.576 63.704 63.200 -0.120 0.000 0.773 164 S HN 2.246 nan 8.310 nan 0.000 0.529 165 G N -0.315 108.257 108.800 -0.380 0.000 2.534 165 G HA2 0.395 4.355 3.960 -0.000 0.000 0.142 165 G HA3 0.395 4.355 3.960 -0.000 0.000 0.142 165 G C -1.946 172.478 174.900 -0.793 0.000 1.178 165 G CA -0.796 44.038 45.100 -0.445 0.000 1.037 165 G HN 0.275 nan 8.290 nan 0.000 0.474 166 Y N -1.326 118.705 120.300 -0.448 0.000 2.624 166 Y HA 0.656 5.206 4.550 -0.000 0.000 0.334 166 Y C -1.068 174.502 175.900 -0.551 0.000 1.155 166 Y CA -0.735 57.099 58.100 -0.444 0.000 1.046 166 Y CB 1.899 40.076 38.460 -0.473 0.000 1.316 166 Y HN 0.481 nan 8.280 nan 0.000 0.457 167 F N 2.809 122.811 119.950 0.086 0.000 2.436 167 F HA 0.606 5.133 4.527 -0.000 0.000 0.340 167 F C -0.218 175.618 175.800 0.061 0.000 1.113 167 F CA -0.676 57.360 58.000 0.060 0.000 1.022 167 F CB 1.063 40.076 39.000 0.022 0.000 1.128 167 F HN 0.085 nan 8.300 nan 0.000 0.466 168 I N 3.300 124.024 120.570 0.256 0.000 2.362 168 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 168 I C -0.674 175.591 176.117 0.248 0.000 0.994 168 I CA -0.413 61.023 61.300 0.228 0.000 1.158 168 I CB 1.430 39.594 38.000 0.274 0.000 1.315 168 I HN 0.572 nan 8.210 nan 0.000 0.451 169 S N 6.634 122.363 115.700 0.047 0.000 2.536 169 S HA 0.699 5.169 4.470 -0.000 0.000 0.287 169 S C -0.955 173.403 174.600 -0.404 0.000 1.101 169 S CA -0.818 57.305 58.200 -0.127 0.000 0.950 169 S CB 2.620 65.780 63.200 -0.067 0.000 1.056 169 S HN 0.422 nan 8.310 nan 0.000 0.481 170 L N 2.016 122.827 121.223 -0.686 0.000 2.296 170 L HA 0.771 5.111 4.340 -0.000 0.000 0.286 170 L C -0.291 176.442 176.870 -0.228 0.000 1.023 170 L CA -0.021 54.459 54.840 -0.601 0.000 0.812 170 L CB 1.756 43.239 42.059 -0.961 0.000 1.223 170 L HN 0.886 nan 8.230 nan 0.000 0.421 171 S N 4.187 119.804 115.700 -0.140 0.000 2.473 171 S HA 0.820 5.290 4.470 -0.000 0.000 0.307 171 S C -1.200 173.416 174.600 0.027 0.000 1.094 171 S CA -0.526 57.639 58.200 -0.059 0.000 1.070 171 S CB 1.083 64.248 63.200 -0.058 0.000 1.019 171 S HN 0.437 nan 8.310 nan 0.000 0.480 172 V N 5.451 125.390 119.914 0.043 0.000 2.407 172 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 172 V C -0.588 175.538 176.094 0.054 0.000 1.018 172 V CA -0.724 61.627 62.300 0.085 0.000 0.842 172 V CB 1.620 33.521 31.823 0.131 0.000 0.996 172 V HN 0.709 nan 8.190 nan 0.000 0.426 173 V N 4.595 124.548 119.914 0.064 0.000 2.357 173 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 173 V C -0.097 176.026 176.094 0.049 0.000 1.018 173 V CA -0.500 61.828 62.300 0.046 0.000 0.841 173 V CB 1.716 33.567 31.823 0.047 0.000 0.991 173 V HN 0.858 nan 8.190 nan 0.000 0.437 174 N N 4.501 123.224 118.700 0.038 0.000 2.476 174 N HA 0.264 5.004 4.740 -0.000 0.000 0.257 174 N C 0.480 176.006 175.510 0.026 0.000 0.970 174 N CA -0.280 52.791 53.050 0.036 0.000 0.938 174 N CB 1.279 39.788 38.487 0.037 0.000 1.144 174 N HN 0.490 nan 8.380 nan 0.000 0.500 175 N N 2.611 121.326 118.700 0.026 0.000 2.463 175 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 175 N C 0.527 176.047 175.510 0.016 0.000 1.078 175 N CA 0.281 53.342 53.050 0.019 0.000 0.902 175 N CB 0.272 38.770 38.487 0.019 0.000 0.970 175 N HN 0.533 nan 8.380 nan 0.000 0.451 176 N N 0.469 119.179 118.700 0.018 0.000 2.173 176 N HA 0.055 4.795 4.740 -0.000 0.000 0.184 176 N C 1.412 176.930 175.510 0.015 0.000 1.025 176 N CA 0.661 53.720 53.050 0.015 0.000 0.852 176 N CB -0.076 38.421 38.487 0.016 0.000 0.998 176 N HN 0.248 nan 8.380 nan 0.000 0.427 177 L N 0.072 121.305 121.223 0.017 0.000 2.607 177 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 177 L C -0.071 176.808 176.870 0.014 0.000 1.123 177 L CA -0.095 54.755 54.840 0.016 0.000 0.890 177 L CB 0.042 42.113 42.059 0.020 0.000 1.103 177 L HN -0.082 nan 8.230 nan 0.000 0.468 178 K N 1.237 121.645 120.400 0.013 0.000 3.071 178 K HA -0.146 4.174 4.320 -0.000 0.000 0.265 178 K C 0.200 176.805 176.600 0.008 0.000 1.060 178 K CA 1.072 57.365 56.287 0.010 0.000 0.767 178 K CB -2.122 30.382 32.500 0.007 0.000 1.241 178 K HN 0.620 nan 8.250 nan 0.000 0.486 179 T N -2.580 111.981 114.554 0.010 0.000 2.940 179 T HA 0.714 5.064 4.350 -0.000 0.000 0.288 179 T C -0.468 174.233 174.700 0.001 0.000 1.045 179 T CA -0.939 61.164 62.100 0.005 0.000 1.018 179 T CB 2.340 71.215 68.868 0.012 0.000 1.151 179 T HN 0.109 nan 8.240 nan 0.000 0.529 180 N N 0.941 119.631 118.700 -0.016 0.000 2.594 180 N HA 0.231 4.971 4.740 -0.000 0.000 0.280 180 N C -2.039 173.426 175.510 -0.074 0.000 1.156 180 N CA -0.339 52.693 53.050 -0.030 0.000 0.831 180 N CB 1.521 39.991 38.487 -0.029 0.000 1.379 180 N HN 0.665 nan 8.380 nan 0.000 0.536 181 D N 1.575 121.920 120.400 -0.091 0.000 2.198 181 D HA 0.409 5.049 4.640 -0.000 0.000 0.247 181 D C -0.287 175.830 176.300 -0.306 0.000 1.010 181 D CA -0.250 53.611 54.000 -0.232 0.000 0.880 181 D CB 2.343 43.034 40.800 -0.181 0.000 1.209 181 D HN 0.459 nan 8.370 nan 0.000 0.451 182 R N 2.024 122.205 120.500 -0.531 0.000 2.512 182 R HA 0.346 4.686 4.340 -0.000 0.000 0.291 182 R C -1.821 174.147 176.300 -0.553 0.000 1.097 182 R CA -0.521 55.331 56.100 -0.414 0.000 0.940 182 R CB 0.536 30.703 30.300 -0.221 0.000 1.198 182 R HN 0.186 nan 8.270 nan 0.000 0.429 183 F N 1.955 121.838 119.950 -0.111 0.000 2.458 183 F HA 0.507 5.034 4.527 -0.000 0.000 0.336 183 F C 0.091 175.860 175.800 -0.052 0.000 1.114 183 F CA -0.804 57.177 58.000 -0.033 0.000 0.987 183 F CB 2.672 41.708 39.000 0.061 0.000 1.130 183 F HN 0.254 nan 8.300 nan 0.000 0.458 184 T N 2.792 117.470 114.554 0.208 0.000 2.848 184 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 184 T C -1.017 173.843 174.700 0.267 0.000 0.995 184 T CA -0.653 61.565 62.100 0.198 0.000 0.970 184 T CB 1.866 70.794 68.868 0.100 0.000 0.976 184 T HN 0.312 nan 8.240 nan 0.000 0.441 185 V N 5.534 125.632 119.914 0.307 0.000 2.525 185 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 185 V C -2.470 173.740 176.094 0.194 0.000 1.034 185 V CA -2.199 60.231 62.300 0.218 0.000 0.863 185 V CB 1.929 33.832 31.823 0.133 0.000 0.999 185 V HN 0.671 nan 8.190 nan 0.000 0.423 186 P HA 0.392 nan 4.420 nan 0.000 0.279 186 P C -1.000 176.270 177.300 -0.051 0.000 1.239 186 P CA -0.294 62.776 63.100 -0.050 0.000 0.789 186 P CB 1.254 32.916 31.700 -0.064 0.000 0.933 187 V N 2.646 122.510 119.914 -0.084 0.000 2.483 187 V HA 0.309 4.429 4.120 -0.000 0.000 0.297 187 V C 0.745 176.847 176.094 0.013 0.000 1.027 187 V CA -0.515 61.800 62.300 0.024 0.000 0.855 187 V CB 1.519 33.424 31.823 0.137 0.000 0.995 187 V HN 0.698 nan 8.190 nan 0.000 0.424 188 T N 1.174 115.745 114.554 0.028 0.000 2.701 188 T HA 0.067 4.417 4.350 -0.000 0.000 0.303 188 T C 1.377 176.123 174.700 0.078 0.000 1.030 188 T CA 0.435 62.541 62.100 0.009 0.000 1.010 188 T CB 0.652 69.530 68.868 0.017 0.000 1.007 188 T HN 0.591 nan 8.240 nan 0.000 0.532 189 T N 0.984 115.561 114.554 0.038 0.000 2.746 189 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 189 T C 2.374 177.149 174.700 0.125 0.000 1.039 189 T CA 1.360 63.514 62.100 0.091 0.000 1.142 189 T CB -0.869 68.015 68.868 0.026 0.000 0.866 189 T HN 0.768 nan 8.240 nan 0.000 0.444 190 A N 1.671 124.537 122.820 0.078 0.000 1.877 190 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 190 A C 2.200 179.829 177.584 0.077 0.000 1.186 190 A CA 1.684 53.758 52.037 0.062 0.000 0.620 190 A CB -0.575 18.452 19.000 0.045 0.000 0.822 190 A HN 0.572 nan 8.150 nan 0.000 0.443 191 E N -1.471 118.802 120.200 0.122 0.000 2.058 191 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 191 E C 1.770 178.452 176.600 0.137 0.000 0.997 191 E CA 1.381 57.886 56.400 0.176 0.000 0.801 191 E CB -0.288 29.531 29.700 0.198 0.000 0.746 191 E HN 0.650 nan 8.360 nan 0.000 0.450 192 F N 1.156 121.113 119.950 0.010 0.000 2.293 192 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 192 F C 2.146 177.880 175.800 -0.110 0.000 1.086 192 F CA 1.015 58.980 58.000 -0.059 0.000 1.375 192 F CB -0.127 38.893 39.000 0.033 0.000 1.045 192 F HN -0.061 nan 8.300 nan 0.000 0.516 193 A N -0.529 122.304 122.820 0.023 0.000 1.930 193 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 193 A C 2.286 179.741 177.584 -0.216 0.000 1.175 193 A CA 1.798 53.784 52.037 -0.085 0.000 0.627 193 A CB -1.243 17.752 19.000 -0.009 0.000 0.815 193 A HN 0.215 nan 8.150 nan 0.000 0.443 194 V N 0.127 119.896 119.914 -0.242 0.000 2.295 194 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 194 V C 2.642 178.431 176.094 -0.509 0.000 1.049 194 V CA 2.248 64.311 62.300 -0.394 0.000 1.024 194 V CB -0.804 30.654 31.823 -0.608 0.000 0.648 194 V HN 0.580 nan 8.190 nan 0.000 0.447 195 M N -0.580 118.657 119.600 -0.605 0.000 2.117 195 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 195 M C 2.464 178.154 176.300 -1.016 0.000 1.065 195 M CA 1.851 56.586 55.300 -0.942 0.000 1.114 195 M CB -0.602 31.317 32.600 -1.134 0.000 1.361 195 M HN 0.198 nan 8.290 nan 0.000 0.408 196 R N 0.171 120.184 120.500 -0.812 0.000 2.073 196 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 196 R C 1.971 178.123 176.300 -0.247 0.000 1.134 196 R CA 2.100 57.875 56.100 -0.542 0.000 0.952 196 R CB -0.303 29.753 30.300 -0.407 0.000 0.850 196 R HN 0.304 nan 8.270 nan 0.000 0.433 197 T N 0.459 114.889 114.554 -0.208 0.000 2.777 197 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 197 T C 1.791 176.487 174.700 -0.008 0.000 1.040 197 T CA 1.231 63.280 62.100 -0.085 0.000 1.141 197 T CB -0.202 68.603 68.868 -0.105 0.000 0.868 197 T HN 0.432 nan 8.240 nan 0.000 0.444 198 A N 1.079 123.862 122.820 -0.061 0.000 1.930 198 A HA 0.044 4.363 4.320 -0.000 0.000 0.217 198 A C 1.897 179.682 177.584 0.334 0.000 1.175 198 A CA 1.088 53.180 52.037 0.091 0.000 0.627 198 A CB -0.794 18.208 19.000 0.003 0.000 0.815 198 A HN 0.403 nan 8.150 nan 0.000 0.443 199 F N 0.964 120.889 119.950 -0.042 0.000 2.186 199 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 199 F C 2.740 178.543 175.800 0.005 0.000 1.090 199 F CA 0.898 58.883 58.000 -0.024 0.000 1.307 199 F CB -1.097 37.857 39.000 -0.076 0.000 1.019 199 F HN 0.159 nan 8.300 nan 0.000 0.489 200 S N 0.127 115.947 115.700 0.200 0.000 2.368 200 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 200 S C 1.925 176.611 174.600 0.143 0.000 1.029 200 S CA 0.884 59.157 58.200 0.121 0.000 0.988 200 S CB -0.846 62.401 63.200 0.078 0.000 0.838 200 S HN 0.363 nan 8.310 nan 0.000 0.462 201 F N 2.775 122.765 119.950 0.065 0.000 2.126 201 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 201 F C 2.264 178.159 175.800 0.158 0.000 1.096 201 F CA 1.209 59.263 58.000 0.091 0.000 1.255 201 F CB -0.611 38.415 39.000 0.043 0.000 0.997 201 F HN 0.184 nan 8.300 nan 0.000 0.479 202 A N -0.029 122.865 122.820 0.123 0.000 2.067 202 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 202 A C 2.014 179.602 177.584 0.007 0.000 1.156 202 A CA 1.104 53.153 52.037 0.020 0.000 0.683 202 A CB -1.037 17.992 19.000 0.049 0.000 0.808 202 A HN 0.479 nan 8.150 nan 0.000 0.455 203 L N 0.756 121.970 121.223 -0.015 0.000 1.990 203 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 203 L C -0.783 176.017 176.870 -0.118 0.000 1.072 203 L CA 2.586 57.383 54.840 -0.072 0.000 0.755 203 L CB -1.351 40.661 42.059 -0.078 0.000 0.889 203 L HN 0.161 nan 8.230 nan 0.000 0.432 204 P HA -0.146 nan 4.420 nan 0.000 0.216 204 P C 1.141 178.366 177.300 -0.124 0.000 1.150 204 P CA 1.726 64.715 63.100 -0.184 0.000 0.837 204 P CB -0.153 31.431 31.700 -0.195 0.000 0.786 205 H N -0.507 118.501 119.070 -0.103 0.000 2.357 205 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 205 H C 1.879 177.203 175.328 -0.007 0.000 1.082 205 H CA 1.431 57.445 56.048 -0.057 0.000 1.342 205 H CB -1.094 28.587 29.762 -0.135 0.000 1.389 205 H HN 0.198 nan 8.280 nan 0.000 0.511 206 I N -2.190 118.422 120.570 0.070 0.000 3.001 206 I HA -0.071 4.099 4.170 -0.000 0.000 0.268 206 I C 1.462 177.587 176.117 0.014 0.000 1.267 206 I CA 1.300 62.616 61.300 0.027 0.000 1.472 206 I CB -0.191 37.789 38.000 -0.033 0.000 1.089 206 I HN 0.127 nan 8.210 nan 0.000 0.468 207 M N 1.141 120.740 119.600 -0.001 0.000 2.502 207 M HA 0.307 4.787 4.480 -0.000 0.000 0.243 207 M C 1.435 177.862 176.300 0.210 0.000 1.130 207 M CA 0.843 56.140 55.300 -0.005 0.000 1.055 207 M CB 0.464 32.913 32.600 -0.252 0.000 1.457 207 M HN 0.528 nan 8.290 nan 0.000 0.488 208 G N -0.489 108.468 108.800 0.262 0.000 2.147 208 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 208 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 208 G C 0.054 175.229 174.900 0.458 0.000 1.005 208 G CA -0.054 45.300 45.100 0.423 0.000 0.713 208 G HN 0.551 nan 8.290 nan 0.000 0.515 209 W N 1.134 122.488 121.300 0.090 0.000 2.905 209 W HA 0.212 4.872 4.660 -0.000 0.000 0.251 209 W C 1.893 178.451 176.519 0.065 0.000 1.305 209 W CA 0.679 58.152 57.345 0.213 0.000 1.465 209 W CB 0.040 29.585 29.460 0.142 0.000 1.122 209 W HN 0.517 nan 8.180 nan 0.000 0.659 210 D N -0.547 119.881 120.400 0.047 0.000 2.378 210 D HA -0.102 4.538 4.640 -0.000 0.000 0.227 210 D C 1.607 177.854 176.300 -0.090 0.000 1.012 210 D CA 0.562 54.493 54.000 -0.116 0.000 0.905 210 D CB -0.170 40.437 40.800 -0.322 0.000 0.895 210 D HN 0.066 nan 8.370 nan 0.000 0.532 211 R N -0.104 120.300 120.500 -0.160 0.000 2.240 211 R HA 0.096 4.436 4.340 -0.000 0.000 0.203 211 R C 0.285 176.366 176.300 -0.364 0.000 1.011 211 R CA -0.046 55.861 56.100 -0.322 0.000 1.007 211 R CB -0.571 29.447 30.300 -0.470 0.000 0.911 211 R HN 0.254 nan 8.270 nan 0.000 0.468 212 F N 1.764 121.652 119.950 -0.104 0.000 2.566 212 F HA 0.146 4.672 4.527 -0.000 0.000 0.349 212 F C 0.259 176.005 175.800 -0.090 0.000 1.245 212 F CA 0.178 58.101 58.000 -0.129 0.000 1.169 212 F CB 0.338 39.207 39.000 -0.218 0.000 1.470 212 F HN -0.319 nan 8.300 nan 0.000 0.634 213 T N 1.445 116.025 114.554 0.044 0.000 2.893 213 T HA 0.253 4.602 4.350 -0.000 0.000 0.293 213 T C -0.301 174.408 174.700 0.014 0.000 1.027 213 T CA -1.143 60.972 62.100 0.025 0.000 0.988 213 T CB 1.322 70.190 68.868 -0.000 0.000 1.043 213 T HN 0.162 nan 8.240 nan 0.000 0.461 214 N N 3.215 121.923 118.700 0.015 0.000 2.415 214 N HA 0.318 5.058 4.740 -0.000 0.000 0.250 214 N C 0.432 175.943 175.510 0.001 0.000 1.127 214 N CA 0.083 53.137 53.050 0.007 0.000 0.945 214 N CB 0.306 38.798 38.487 0.007 0.000 1.196 214 N HN 0.603 nan 8.380 nan 0.000 0.499 215 R N 0.000 120.497 120.500 -0.005 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 215 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535