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 2g1u_1_A DATA FIRST_RESID 4 DATA SEQUENCE KQKSKYIVIF GCGRLGSLIA NLASSSGHSV VVVDKNEYAF HRLNSEFSGF DATA SEQUENCE TVVGDAAEFE TLKECGMEKA DMVFAFTNDD STNFFISMNA RYMFNVENVI DATA SEQUENCE ARVYDPEKIK IFEENGIKTI CPAVLMIEKV KEFIIGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 Q N 0.188 119.995 119.800 0.011 0.000 2.291 5 Q HA -0.038 4.308 4.340 0.009 0.000 0.206 5 Q C 1.186 177.209 176.000 0.039 0.000 0.976 5 Q CA 1.701 57.518 55.803 0.022 0.000 0.875 5 Q CB -0.026 28.722 28.738 0.017 0.000 0.927 5 Q HN 0.508 nan 8.270 nan 0.000 0.450 6 K N 0.396 120.822 120.400 0.043 0.000 2.404 6 K HA 0.110 4.436 4.320 0.009 0.000 0.194 6 K C 0.345 177.032 176.600 0.144 0.000 1.023 6 K CA -0.185 56.148 56.287 0.077 0.000 1.094 6 K CB 0.515 33.055 32.500 0.067 0.000 0.841 6 K HN -0.081 nan 8.250 nan 0.000 0.523 7 S N 1.727 117.498 115.700 0.117 0.000 2.533 7 S HA 0.080 4.555 4.470 0.009 0.000 0.282 7 S C -0.212 174.540 174.600 0.254 0.000 1.304 7 S CA -0.175 58.148 58.200 0.205 0.000 1.063 7 S CB 0.317 63.570 63.200 0.089 0.000 0.881 7 S HN -0.004 nan 8.310 nan 0.000 0.493 8 K N 3.059 123.687 120.400 0.381 0.000 2.238 8 K HA 0.294 4.620 4.320 0.009 0.000 0.239 8 K C -1.177 175.515 176.600 0.153 0.000 0.987 8 K CA -0.614 55.751 56.287 0.129 0.000 0.857 8 K CB 0.983 33.411 32.500 -0.120 0.000 1.154 8 K HN 0.723 nan 8.250 nan 0.000 0.439 9 Y N 1.664 121.968 120.300 0.005 0.000 2.367 9 Y HA 0.406 4.962 4.550 0.009 0.000 0.342 9 Y C -0.484 175.411 175.900 -0.008 0.000 0.979 9 Y CA -0.570 57.536 58.100 0.011 0.000 1.161 9 Y CB 0.423 38.883 38.460 -0.001 0.000 1.155 9 Y HN 0.380 nan 8.280 nan 0.000 0.503 10 I N 7.067 127.654 120.570 0.029 0.000 2.436 10 I HA 0.361 4.537 4.170 0.009 0.000 0.289 10 I C -1.158 174.973 176.117 0.024 0.000 1.010 10 I CA -1.105 60.244 61.300 0.081 0.000 1.098 10 I CB 1.810 39.871 38.000 0.102 0.000 1.266 10 I HN 0.228 nan 8.210 nan 0.000 0.434 11 V N 7.313 127.270 119.914 0.072 0.000 2.417 11 V HA 0.485 4.611 4.120 0.009 0.000 0.291 11 V C -0.058 176.035 176.094 -0.001 0.000 1.024 11 V CA -0.450 61.822 62.300 -0.047 0.000 0.861 11 V CB 1.845 33.629 31.823 -0.065 0.000 0.985 11 V HN 0.471 nan 8.190 nan 0.000 0.436 12 I N 4.974 125.478 120.570 -0.110 0.000 2.389 12 I HA 0.466 4.641 4.170 0.009 0.000 0.288 12 I C -0.985 175.031 176.117 -0.167 0.000 0.999 12 I CA -0.231 61.048 61.300 -0.036 0.000 1.129 12 I CB 1.540 39.529 38.000 -0.019 0.000 1.288 12 I HN 0.406 nan 8.210 nan 0.000 0.444 13 F N 3.893 123.886 119.950 0.071 0.000 2.415 13 F HA 0.665 5.197 4.527 0.009 0.000 0.348 13 F C 0.861 176.746 175.800 0.143 0.000 1.119 13 F CA -0.654 57.408 58.000 0.103 0.000 1.069 13 F CB 1.717 40.776 39.000 0.098 0.000 1.124 13 F HN 0.612 nan 8.300 nan 0.000 0.472 14 G N 1.791 110.746 108.800 0.258 0.000 3.383 14 G HA2 -0.167 3.799 3.960 0.009 0.000 0.685 14 G HA3 -0.167 3.799 3.960 0.009 0.000 0.685 14 G C -0.738 174.235 174.900 0.122 0.000 1.104 14 G CA -1.055 44.156 45.100 0.185 0.000 0.957 14 G HN 0.944 nan 8.290 nan 0.000 0.461 15 C N 4.401 123.719 119.300 0.030 0.000 2.361 15 C HA 0.720 5.186 4.460 0.009 0.000 0.336 15 C C 1.611 176.563 174.990 -0.063 0.000 1.406 15 C CA 0.581 59.588 59.018 -0.018 0.000 1.763 15 C CB -1.730 25.991 27.740 -0.033 0.000 2.761 15 C HN 1.205 nan 8.230 nan 0.000 0.566 16 G N 0.930 109.718 108.800 -0.021 0.000 2.695 16 G HA2 0.305 4.270 3.960 0.009 0.000 0.213 16 G HA3 0.305 4.270 3.960 0.009 0.000 0.213 16 G C 0.882 175.752 174.900 -0.050 0.000 1.406 16 G CA -0.429 44.651 45.100 -0.033 0.000 1.049 16 G HN 0.509 nan 8.290 nan 0.000 0.573 17 R N -1.233 119.240 120.500 -0.045 0.000 2.080 17 R HA -0.093 4.252 4.340 0.009 0.000 0.236 17 R C 2.483 178.741 176.300 -0.070 0.000 1.137 17 R CA 1.465 57.532 56.100 -0.055 0.000 0.943 17 R CB -0.597 29.677 30.300 -0.043 0.000 0.846 17 R HN 0.314 nan 8.270 nan 0.000 0.431 18 L N 0.139 121.309 121.223 -0.088 0.000 2.023 18 L HA 0.072 4.418 4.340 0.009 0.000 0.205 18 L C 2.171 178.991 176.870 -0.083 0.000 1.073 18 L CA 2.196 56.943 54.840 -0.156 0.000 0.745 18 L CB -1.101 40.772 42.059 -0.309 0.000 0.900 18 L HN 0.189 nan 8.230 nan 0.000 0.435 19 G N -1.046 107.769 108.800 0.024 0.000 2.418 19 G HA2 -0.299 3.667 3.960 0.009 0.000 0.217 19 G HA3 -0.299 3.667 3.960 0.009 0.000 0.217 19 G C 1.624 176.537 174.900 0.022 0.000 1.158 19 G CA 1.200 46.386 45.100 0.143 0.000 0.771 19 G HN 0.600 nan 8.290 nan 0.000 0.545 20 S N 0.429 116.106 115.700 -0.038 0.000 2.383 20 S HA -0.051 4.425 4.470 0.009 0.000 0.227 20 S C 2.310 176.864 174.600 -0.077 0.000 1.026 20 S CA 1.282 59.426 58.200 -0.093 0.000 0.981 20 S CB -0.360 62.761 63.200 -0.133 0.000 0.818 20 S HN 0.230 nan 8.310 nan 0.000 0.472 21 L N 1.314 122.499 121.223 -0.062 0.000 2.017 21 L HA 0.003 4.349 4.340 0.009 0.000 0.208 21 L C 2.241 179.087 176.870 -0.040 0.000 1.073 21 L CA 1.640 56.450 54.840 -0.050 0.000 0.745 21 L CB -0.542 41.483 42.059 -0.056 0.000 0.894 21 L HN 0.247 nan 8.230 nan 0.000 0.432 22 I N 0.031 120.570 120.570 -0.051 0.000 2.252 22 I HA -0.196 3.980 4.170 0.009 0.000 0.245 22 I C 2.716 178.795 176.117 -0.064 0.000 1.102 22 I CA 1.357 62.606 61.300 -0.086 0.000 1.385 22 I CB -2.076 35.825 38.000 -0.165 0.000 1.064 22 I HN 0.362 nan 8.210 nan 0.000 0.414 23 A N 1.316 124.112 122.820 -0.039 0.000 1.883 23 A HA -0.222 4.104 4.320 0.009 0.000 0.217 23 A C 2.150 179.831 177.584 0.160 0.000 1.186 23 A CA 1.897 53.962 52.037 0.045 0.000 0.624 23 A CB -0.720 18.243 19.000 -0.062 0.000 0.822 23 A HN 0.402 nan 8.150 nan 0.000 0.444 24 N N 0.011 118.755 118.700 0.074 0.000 2.120 24 N HA -0.089 4.657 4.740 0.009 0.000 0.188 24 N C 1.693 177.263 175.510 0.101 0.000 1.024 24 N CA 1.407 54.532 53.050 0.126 0.000 0.852 24 N CB -0.471 38.037 38.487 0.035 0.000 1.003 24 N HN 0.512 nan 8.380 nan 0.000 0.424 25 L N 0.577 121.833 121.223 0.056 0.000 2.056 25 L HA -0.057 4.288 4.340 0.009 0.000 0.207 25 L C 2.436 179.348 176.870 0.069 0.000 1.078 25 L CA 0.983 55.851 54.840 0.046 0.000 0.749 25 L CB -0.465 41.612 42.059 0.030 0.000 0.901 25 L HN 0.087 nan 8.230 nan 0.000 0.433 26 A N -0.803 122.076 122.820 0.097 0.000 1.883 26 A HA -0.268 4.057 4.320 0.009 0.000 0.217 26 A C 2.548 180.200 177.584 0.114 0.000 1.186 26 A CA 2.226 54.369 52.037 0.176 0.000 0.624 26 A CB -0.829 18.263 19.000 0.154 0.000 0.822 26 A HN 0.371 nan 8.150 nan 0.000 0.444 27 S N -0.485 115.258 115.700 0.071 0.000 2.368 27 S HA -0.127 4.348 4.470 0.009 0.000 0.225 27 S C 2.164 176.709 174.600 -0.091 0.000 1.030 27 S CA 1.888 60.044 58.200 -0.073 0.000 0.999 27 S CB -0.396 62.707 63.200 -0.163 0.000 0.844 27 S HN 0.563 nan 8.310 nan 0.000 0.459 28 S N 0.910 116.590 115.700 -0.033 0.000 2.447 28 S HA 0.049 4.525 4.470 0.009 0.000 0.233 28 S C 1.791 176.343 174.600 -0.080 0.000 1.006 28 S CA 0.882 59.053 58.200 -0.049 0.000 0.957 28 S CB -0.193 62.999 63.200 -0.013 0.000 0.773 28 S HN 0.548 nan 8.310 nan 0.000 0.507 29 S N 0.136 115.777 115.700 -0.098 0.000 2.603 29 S HA 0.303 4.778 4.470 0.009 0.000 0.220 29 S C 1.509 175.876 174.600 -0.389 0.000 0.967 29 S CA 0.518 58.605 58.200 -0.187 0.000 0.920 29 S CB 0.168 63.295 63.200 -0.122 0.000 0.773 29 S HN 0.724 nan 8.310 nan 0.000 0.529 30 G N 1.402 110.010 108.800 -0.320 0.000 2.157 30 G HA2 -0.195 3.770 3.960 0.009 0.000 0.239 30 G HA3 -0.195 3.770 3.960 0.009 0.000 0.239 30 G C -0.103 174.613 174.900 -0.307 0.000 0.982 30 G CA -0.347 44.576 45.100 -0.295 0.000 0.650 30 G HN 0.521 nan 8.290 nan 0.000 0.527 31 H N 0.499 119.541 119.070 -0.045 0.000 2.603 31 H HA 0.548 5.110 4.556 0.009 0.000 0.370 31 H C 0.359 175.633 175.328 -0.089 0.000 1.225 31 H CA 0.322 56.347 56.048 -0.037 0.000 1.410 31 H CB 1.113 30.874 29.762 -0.002 0.000 1.495 31 H HN 0.125 nan 8.280 nan 0.000 0.602 32 S N 1.310 117.048 115.700 0.063 0.000 2.439 32 S HA 0.284 4.759 4.470 0.009 0.000 0.282 32 S C -0.123 174.384 174.600 -0.155 0.000 1.170 32 S CA -0.672 57.479 58.200 -0.083 0.000 1.054 32 S CB 0.207 63.350 63.200 -0.094 0.000 0.956 32 S HN 0.254 nan 8.310 nan 0.000 0.490 33 V N 4.872 124.696 119.914 -0.150 0.000 2.448 33 V HA 0.450 4.575 4.120 0.009 0.000 0.295 33 V C -0.276 175.799 176.094 -0.032 0.000 1.025 33 V CA -0.711 61.547 62.300 -0.070 0.000 0.859 33 V CB 1.803 33.669 31.823 0.071 0.000 0.988 33 V HN 0.593 nan 8.190 nan 0.000 0.431 34 V N 5.650 125.511 119.914 -0.089 0.000 2.417 34 V HA 0.545 4.670 4.120 0.009 0.000 0.291 34 V C -0.237 175.813 176.094 -0.075 0.000 1.024 34 V CA -0.501 61.764 62.300 -0.057 0.000 0.861 34 V CB 1.932 33.662 31.823 -0.154 0.000 0.985 34 V HN 0.629 nan 8.190 nan 0.000 0.436 35 V N 5.497 125.385 119.914 -0.044 0.000 2.495 35 V HA 0.578 4.704 4.120 0.009 0.000 0.298 35 V C -0.343 175.752 176.094 0.003 0.000 1.031 35 V CA -0.639 61.634 62.300 -0.044 0.000 0.871 35 V CB 2.036 33.854 31.823 -0.008 0.000 0.988 35 V HN 0.587 nan 8.190 nan 0.000 0.432 36 V N 3.542 123.443 119.914 -0.022 0.000 2.495 36 V HA 0.646 4.772 4.120 0.009 0.000 0.298 36 V C -0.676 175.532 176.094 0.190 0.000 1.031 36 V CA -0.361 61.974 62.300 0.059 0.000 0.871 36 V CB 1.841 33.537 31.823 -0.212 0.000 0.988 36 V HN 0.957 nan 8.190 nan 0.000 0.432 37 D N 2.363 122.893 120.400 0.217 0.000 2.753 37 D HA 0.272 4.918 4.640 0.009 0.000 0.224 37 D C 0.458 176.759 176.300 0.002 0.000 1.213 37 D CA -0.518 53.482 54.000 -0.001 0.000 0.833 37 D CB 2.755 43.346 40.800 -0.347 0.000 1.607 37 D HN 0.630 nan 8.370 nan 0.000 0.463 38 K N 1.241 121.646 120.400 0.008 0.000 2.288 38 K HA -0.048 4.278 4.320 0.009 0.000 0.201 38 K C 0.544 177.128 176.600 -0.027 0.000 1.048 38 K CA 0.522 56.821 56.287 0.019 0.000 0.956 38 K CB 0.153 32.676 32.500 0.038 0.000 0.746 38 K HN 0.018 nan 8.250 nan 0.000 0.461 39 N N 2.056 120.698 118.700 -0.098 0.000 2.501 39 N HA -0.008 4.738 4.740 0.009 0.000 0.245 39 N C 0.291 175.628 175.510 -0.289 0.000 0.974 39 N CA -0.653 52.333 53.050 -0.106 0.000 0.941 39 N CB 1.459 39.923 38.487 -0.039 0.000 1.122 39 N HN 0.348 nan 8.380 nan 0.000 0.507 40 E N 2.624 122.651 120.200 -0.289 0.000 2.209 40 E HA -0.268 4.088 4.350 0.009 0.000 0.196 40 E C 0.322 176.694 176.600 -0.379 0.000 0.993 40 E CA 1.384 57.580 56.400 -0.340 0.000 0.819 40 E CB -0.384 29.135 29.700 -0.302 0.000 0.745 40 E HN 0.633 nan 8.360 nan 0.000 0.477 41 Y N 1.104 121.359 120.300 -0.075 0.000 2.421 41 Y HA 0.012 4.565 4.550 0.005 0.000 0.292 41 Y C 2.656 178.598 175.900 0.070 0.000 1.136 41 Y CA 0.686 58.778 58.100 -0.012 0.000 1.255 41 Y CB -0.544 37.888 38.460 -0.047 0.000 0.991 41 Y HN 0.211 nan 8.280 nan 0.000 0.552 42 A N -0.083 122.715 122.820 -0.037 0.000 1.978 42 A HA -0.178 4.148 4.320 0.009 0.000 0.220 42 A C 1.671 179.166 177.584 -0.149 0.000 1.170 42 A CA 1.395 53.369 52.037 -0.104 0.000 0.636 42 A CB -1.223 17.586 19.000 -0.319 0.000 0.810 42 A HN 0.408 nan 8.150 nan 0.000 0.448 43 F N 0.703 120.663 119.950 0.017 0.000 2.546 43 F HA -0.128 4.404 4.527 0.007 0.000 0.298 43 F C 2.316 178.072 175.800 -0.073 0.000 1.120 43 F CA 0.659 58.609 58.000 -0.083 0.000 1.456 43 F CB -0.894 38.057 39.000 -0.082 0.000 1.088 43 F HN 0.643 nan 8.300 nan 0.000 0.572 44 H N 0.473 119.600 119.070 0.096 0.000 2.489 44 H HA -0.087 4.475 4.556 0.010 0.000 0.295 44 H C 1.749 177.092 175.328 0.024 0.000 1.082 44 H CA 1.374 57.460 56.048 0.063 0.000 1.295 44 H CB -0.525 29.277 29.762 0.067 0.000 1.380 44 H HN 0.272 nan 8.280 nan 0.000 0.548 45 R N 0.454 120.576 120.500 -0.629 0.000 2.280 45 R HA 0.179 4.525 4.340 0.009 0.000 0.207 45 R C 0.566 176.726 176.300 -0.233 0.000 1.043 45 R CA -0.035 55.779 56.100 -0.477 0.000 1.006 45 R CB 0.152 30.184 30.300 -0.448 0.000 0.885 45 R HN 0.249 nan 8.270 nan 0.000 0.467 46 L N 2.718 123.820 121.223 -0.202 0.000 2.380 46 L HA 0.055 4.400 4.340 0.009 0.000 0.273 46 L C 0.272 177.089 176.870 -0.088 0.000 1.138 46 L CA -0.638 54.057 54.840 -0.241 0.000 0.832 46 L CB 0.428 42.203 42.059 -0.473 0.000 1.124 46 L HN 0.170 nan 8.230 nan 0.000 0.454 47 N N 0.488 119.177 118.700 -0.018 0.000 2.379 47 N HA 0.101 4.846 4.740 0.009 0.000 0.260 47 N C 0.546 176.094 175.510 0.063 0.000 1.254 47 N CA -0.628 52.437 53.050 0.024 0.000 0.958 47 N CB 0.497 38.998 38.487 0.024 0.000 1.208 47 N HN 0.424 nan 8.380 nan 0.000 0.532 48 S N -1.300 114.426 115.700 0.043 0.000 2.419 48 S HA -0.126 4.349 4.470 0.009 0.000 0.233 48 S C 1.223 175.845 174.600 0.037 0.000 1.016 48 S CA 0.969 59.192 58.200 0.038 0.000 0.974 48 S CB -0.311 62.901 63.200 0.021 0.000 0.786 48 S HN 0.626 nan 8.310 nan 0.000 0.492 49 E N 0.215 120.439 120.200 0.041 0.000 2.435 49 E HA 0.192 4.547 4.350 0.009 0.000 0.195 49 E C 0.303 176.912 176.600 0.014 0.000 1.029 49 E CA -0.373 56.035 56.400 0.013 0.000 0.865 49 E CB -0.409 29.293 29.700 0.003 0.000 0.833 49 E HN 0.644 nan 8.360 nan 0.000 0.510 50 F N 2.240 122.147 119.950 -0.072 0.000 2.608 50 F HA 0.046 4.579 4.527 0.009 0.000 0.380 50 F C 1.344 177.066 175.800 -0.129 0.000 1.083 50 F CA 0.528 58.472 58.000 -0.092 0.000 1.266 50 F CB 0.845 39.793 39.000 -0.087 0.000 1.076 50 F HN 0.003 nan 8.300 nan 0.000 0.574 51 S N 2.889 117.994 115.700 -0.991 0.000 2.666 51 S HA 0.395 4.871 4.470 0.009 0.000 0.239 51 S C 0.724 174.790 174.600 -0.890 0.000 1.031 51 S CA -0.017 57.760 58.200 -0.706 0.000 1.015 51 S CB -0.303 62.627 63.200 -0.450 0.000 0.981 51 S HN 0.827 nan 8.310 nan 0.000 0.547 52 G N 0.933 108.882 108.800 -1.419 0.000 2.630 52 G HA2 0.619 4.584 3.960 0.009 0.000 0.223 52 G HA3 0.619 4.584 3.960 0.009 0.000 0.223 52 G C -0.895 173.650 174.900 -0.591 0.000 1.434 52 G CA -0.776 43.816 45.100 -0.847 0.000 1.057 52 G HN 0.293 nan 8.290 nan 0.000 0.570 53 F N -0.515 119.394 119.950 -0.069 0.000 2.546 53 F HA 0.537 5.069 4.527 0.008 0.000 0.320 53 F C 0.687 176.413 175.800 -0.123 0.000 1.076 53 F CA -0.605 57.344 58.000 -0.085 0.000 0.928 53 F CB 2.538 41.464 39.000 -0.123 0.000 1.189 53 F HN 0.497 nan 8.300 nan 0.000 0.465 54 T N -0.668 113.839 114.554 -0.078 0.000 2.888 54 T HA 0.832 5.188 4.350 0.009 0.000 0.284 54 T C -1.069 173.500 174.700 -0.218 0.000 1.017 54 T CA -0.800 61.032 62.100 -0.447 0.000 1.022 54 T CB 1.670 69.842 68.868 -1.159 0.000 1.013 54 T HN 0.362 nan 8.240 nan 0.000 0.465 55 V N 2.433 122.276 119.914 -0.118 0.000 2.525 55 V HA 0.412 4.537 4.120 0.009 0.000 0.299 55 V C -0.317 175.892 176.094 0.192 0.000 1.034 55 V CA -0.919 61.395 62.300 0.023 0.000 0.863 55 V CB 1.950 33.770 31.823 -0.004 0.000 0.999 55 V HN 0.926 nan 8.190 nan 0.000 0.423 56 V N 4.283 124.305 119.914 0.181 0.000 2.406 56 V HA 0.920 5.046 4.120 0.009 0.000 0.272 56 V C 0.728 176.893 176.094 0.119 0.000 1.043 56 V CA 0.534 62.950 62.300 0.193 0.000 0.915 56 V CB 0.905 32.815 31.823 0.145 0.000 0.988 56 V HN 1.132 nan 8.190 nan 0.000 0.466 57 G N 3.247 112.118 108.800 0.119 0.000 2.387 57 G HA2 0.358 4.324 3.960 0.009 0.000 0.294 57 G HA3 0.358 4.324 3.960 0.009 0.000 0.294 57 G C -1.915 173.056 174.900 0.119 0.000 1.509 57 G CA -0.745 44.418 45.100 0.105 0.000 0.806 57 G HN 0.522 nan 8.290 nan 0.000 0.546 58 D N 0.566 121.027 120.400 0.102 0.000 2.339 58 D HA 0.501 5.146 4.640 0.009 0.000 0.241 58 D C 1.275 177.654 176.300 0.132 0.000 1.183 58 D CA 0.315 54.374 54.000 0.097 0.000 0.859 58 D CB 1.433 42.269 40.800 0.060 0.000 1.067 58 D HN 0.610 nan 8.370 nan 0.000 0.484 59 A N 3.582 126.505 122.820 0.171 0.000 2.209 59 A HA 0.146 4.472 4.320 0.009 0.000 0.212 59 A C 1.790 179.484 177.584 0.183 0.000 1.158 59 A CA 0.992 53.150 52.037 0.201 0.000 0.742 59 A CB -0.151 18.984 19.000 0.224 0.000 0.790 59 A HN 0.589 nan 8.150 nan 0.000 0.472 60 A N -0.554 122.301 122.820 0.060 0.000 2.238 60 A HA 0.173 4.498 4.320 0.009 0.000 0.208 60 A C 0.463 177.873 177.584 -0.290 0.000 1.177 60 A CA 0.127 52.044 52.037 -0.200 0.000 0.804 60 A CB 0.023 18.896 19.000 -0.213 0.000 0.823 60 A HN 0.348 nan 8.150 nan 0.000 0.482 61 E N -1.062 119.165 120.200 0.046 0.000 2.166 61 E HA 0.258 4.614 4.350 0.009 0.000 0.275 61 E C -0.052 176.759 176.600 0.352 0.000 0.941 61 E CA -0.683 55.804 56.400 0.144 0.000 0.784 61 E CB 1.092 30.857 29.700 0.108 0.000 1.115 61 E HN 0.290 nan 8.360 nan 0.000 0.399 62 F N 3.492 123.638 119.950 0.326 0.000 2.161 62 F HA -0.198 4.334 4.527 0.009 0.000 0.300 62 F C 1.785 177.720 175.800 0.224 0.000 1.089 62 F CA 1.627 59.823 58.000 0.326 0.000 1.282 62 F CB 0.415 39.576 39.000 0.268 0.000 1.010 62 F HN 0.423 nan 8.300 nan 0.000 0.485 63 E N -0.261 120.055 120.200 0.194 0.000 2.160 63 E HA -0.180 4.175 4.350 0.009 0.000 0.195 63 E C 2.207 178.805 176.600 -0.002 0.000 0.991 63 E CA 1.762 58.205 56.400 0.071 0.000 0.810 63 E CB -0.778 28.994 29.700 0.120 0.000 0.742 63 E HN 0.417 nan 8.360 nan 0.000 0.466 64 T N 1.858 116.442 114.554 0.051 0.000 2.777 64 T HA -0.065 4.291 4.350 0.009 0.000 0.266 64 T C 2.109 176.827 174.700 0.031 0.000 1.040 64 T CA 0.688 62.830 62.100 0.070 0.000 1.141 64 T CB -0.183 68.774 68.868 0.147 0.000 0.868 64 T HN 0.123 nan 8.240 nan 0.000 0.444 65 L N 0.531 121.733 121.223 -0.036 0.000 2.127 65 L HA -0.093 4.252 4.340 0.009 0.000 0.211 65 L C 2.563 179.232 176.870 -0.335 0.000 1.089 65 L CA 1.331 56.085 54.840 -0.142 0.000 0.757 65 L CB -0.573 41.355 42.059 -0.218 0.000 0.899 65 L HN 0.237 nan 8.230 nan 0.000 0.434 66 K N 0.216 120.402 120.400 -0.355 0.000 2.283 66 K HA -0.120 4.206 4.320 0.009 0.000 0.202 66 K C 1.486 178.008 176.600 -0.130 0.000 1.048 66 K CA 0.854 57.007 56.287 -0.224 0.000 0.948 66 K CB 0.045 32.453 32.500 -0.153 0.000 0.742 66 K HN 0.411 nan 8.250 nan 0.000 0.458 67 E N -0.150 119.989 120.200 -0.102 0.000 2.489 67 E HA -0.057 4.298 4.350 0.009 0.000 0.193 67 E C 1.140 177.690 176.600 -0.082 0.000 1.057 67 E CA 0.296 56.656 56.400 -0.066 0.000 0.866 67 E CB 0.134 29.814 29.700 -0.033 0.000 0.916 67 E HN 0.432 nan 8.360 nan 0.000 0.500 68 C N -2.108 117.125 119.300 -0.111 0.000 3.243 68 C HA 0.570 5.036 4.460 0.009 0.000 0.286 68 C C 1.423 176.394 174.990 -0.032 0.000 1.373 68 C CA -0.140 58.825 59.018 -0.088 0.000 1.749 68 C CB -0.740 26.930 27.740 -0.117 0.000 2.313 68 C HN 0.352 nan 8.230 nan 0.000 0.644 69 G N 1.974 110.715 108.800 -0.098 0.000 2.273 69 G HA2 -0.353 3.613 3.960 0.009 0.000 0.280 69 G HA3 -0.353 3.613 3.960 0.009 0.000 0.280 69 G C 0.523 175.303 174.900 -0.200 0.000 1.047 69 G CA 0.678 45.717 45.100 -0.102 0.000 0.869 69 G HN 0.663 nan 8.290 nan 0.000 0.502 70 M N -0.005 119.395 119.600 -0.334 0.000 2.279 70 M HA -0.079 4.407 4.480 0.009 0.000 0.264 70 M C 2.610 178.789 176.300 -0.202 0.000 1.062 70 M CA 2.162 57.251 55.300 -0.352 0.000 1.099 70 M CB -0.062 32.066 32.600 -0.787 0.000 1.394 70 M HN 0.525 nan 8.290 nan 0.000 0.426 71 E N 0.185 120.332 120.200 -0.088 0.000 2.409 71 E HA -0.208 4.147 4.350 0.009 0.000 0.198 71 E C 1.019 177.547 176.600 -0.121 0.000 1.024 71 E CA 1.174 57.595 56.400 0.035 0.000 0.861 71 E CB -0.359 29.426 29.700 0.142 0.000 0.788 71 E HN 0.465 nan 8.360 nan 0.000 0.521 72 K N 0.697 120.912 120.400 -0.308 0.000 2.393 72 K HA 0.252 4.577 4.320 0.009 0.000 0.193 72 K C 0.638 176.899 176.600 -0.565 0.000 1.026 72 K CA 0.456 56.444 56.287 -0.498 0.000 1.064 72 K CB 0.624 32.653 32.500 -0.785 0.000 0.833 72 K HN 0.170 nan 8.250 nan 0.000 0.521 73 A N 1.376 123.983 122.820 -0.354 0.000 2.425 73 A HA 0.041 4.367 4.320 0.009 0.000 0.249 73 A C 0.261 177.829 177.584 -0.027 0.000 1.084 73 A CA -0.258 51.744 52.037 -0.057 0.000 0.781 73 A CB 0.287 19.332 19.000 0.075 0.000 1.019 73 A HN 0.129 nan 8.150 nan 0.000 0.490 74 D N 1.063 121.485 120.400 0.038 0.000 2.213 74 D HA 0.079 4.724 4.640 0.009 0.000 0.205 74 D C 0.134 176.405 176.300 -0.047 0.000 0.961 74 D CA 1.453 55.449 54.000 -0.007 0.000 0.853 74 D CB 0.115 40.918 40.800 0.004 0.000 0.967 74 D HN 0.620 nan 8.370 nan 0.000 0.496 75 M N 0.065 119.637 119.600 -0.045 0.000 2.413 75 M HA 0.294 4.780 4.480 0.009 0.000 0.287 75 M C -1.502 174.710 176.300 -0.147 0.000 1.186 75 M CA -0.566 54.634 55.300 -0.166 0.000 0.927 75 M CB 3.872 36.327 32.600 -0.240 0.000 1.715 75 M HN -0.428 nan 8.290 nan 0.000 0.478 76 V N 2.243 122.005 119.914 -0.252 0.000 2.588 76 V HA 0.581 4.707 4.120 0.009 0.000 0.304 76 V C -1.456 174.430 176.094 -0.347 0.000 1.042 76 V CA -0.532 61.693 62.300 -0.125 0.000 0.877 76 V CB 2.025 33.846 31.823 -0.004 0.000 0.996 76 V HN 0.636 nan 8.190 nan 0.000 0.425 77 F N 2.899 122.745 119.950 -0.174 0.000 2.402 77 F HA 0.688 5.221 4.527 0.009 0.000 0.355 77 F C 0.555 176.139 175.800 -0.360 0.000 1.123 77 F CA -0.576 57.083 58.000 -0.569 0.000 1.021 77 F CB 1.795 40.166 39.000 -1.049 0.000 1.160 77 F HN 0.523 nan 8.300 nan 0.000 0.451 78 A N 4.366 127.141 122.820 -0.076 0.000 2.736 78 A HA 0.542 4.868 4.320 0.009 0.000 0.335 78 A C -0.760 177.051 177.584 0.379 0.000 1.446 78 A CA -0.182 51.954 52.037 0.164 0.000 1.028 78 A CB -0.557 18.529 19.000 0.143 0.000 1.154 78 A HN 0.616 nan 8.150 nan 0.000 0.507 79 F N 1.392 121.496 119.950 0.256 0.000 2.855 79 F HA 0.152 4.684 4.527 0.009 0.000 0.317 79 F C 1.550 177.434 175.800 0.140 0.000 1.169 79 F CA -0.560 57.545 58.000 0.174 0.000 1.299 79 F CB -0.271 38.815 39.000 0.144 0.000 0.962 79 F HN 0.520 nan 8.300 nan 0.000 0.506 80 T N -1.501 113.243 114.554 0.316 0.000 2.754 80 T HA 0.082 4.438 4.350 0.009 0.000 0.286 80 T C 1.122 175.912 174.700 0.149 0.000 0.997 80 T CA -0.419 61.804 62.100 0.205 0.000 0.982 80 T CB 0.804 69.782 68.868 0.183 0.000 1.027 80 T HN 0.260 nan 8.240 nan 0.000 0.529 81 N N -0.723 118.030 118.700 0.089 0.000 2.313 81 N HA 0.146 4.891 4.740 0.009 0.000 0.207 81 N C -0.805 174.722 175.510 0.028 0.000 1.141 81 N CA -0.398 52.674 53.050 0.036 0.000 0.830 81 N CB -0.279 38.203 38.487 -0.007 0.000 1.008 81 N HN 0.810 nan 8.380 nan 0.000 0.481 82 D N -0.711 119.738 120.400 0.083 0.000 2.549 82 D HA 0.241 4.887 4.640 0.009 0.000 0.251 82 D C -0.104 176.295 176.300 0.164 0.000 1.153 82 D CA -0.557 53.497 54.000 0.091 0.000 0.861 82 D CB 1.278 42.125 40.800 0.078 0.000 1.207 82 D HN -0.213 nan 8.370 nan 0.000 0.543 83 D N 1.261 121.770 120.400 0.182 0.000 2.117 83 D HA -0.128 4.517 4.640 0.009 0.000 0.197 83 D C 1.637 178.156 176.300 0.364 0.000 0.987 83 D CA 0.937 55.108 54.000 0.286 0.000 0.829 83 D CB 0.129 41.087 40.800 0.263 0.000 0.961 83 D HN 0.296 nan 8.370 nan 0.000 0.460 84 S N -0.133 115.713 115.700 0.244 0.000 2.368 84 S HA -0.118 4.357 4.470 0.009 0.000 0.225 84 S C 2.096 176.866 174.600 0.282 0.000 1.030 84 S CA 1.359 59.702 58.200 0.238 0.000 0.999 84 S CB -0.373 62.909 63.200 0.137 0.000 0.844 84 S HN 0.312 nan 8.310 nan 0.000 0.459 85 T N 2.971 117.655 114.554 0.216 0.000 2.708 85 T HA -0.069 4.286 4.350 0.009 0.000 0.266 85 T C 1.693 176.556 174.700 0.271 0.000 1.037 85 T CA 1.209 63.434 62.100 0.208 0.000 1.146 85 T CB -0.447 68.505 68.868 0.141 0.000 0.865 85 T HN 0.308 nan 8.240 nan 0.000 0.435 86 N N 0.766 119.653 118.700 0.311 0.000 2.223 86 N HA -0.029 4.717 4.740 0.009 0.000 0.185 86 N C 1.491 177.275 175.510 0.457 0.000 1.016 86 N CA 0.704 53.967 53.050 0.354 0.000 0.863 86 N CB -0.545 38.175 38.487 0.389 0.000 0.983 86 N HN 0.324 nan 8.380 nan 0.000 0.429 87 F N 0.921 121.067 119.950 0.326 0.000 2.102 87 F HA -0.112 4.420 4.527 0.009 0.000 0.298 87 F C 2.163 177.972 175.800 0.016 0.000 1.105 87 F CA 0.849 58.807 58.000 -0.069 0.000 1.239 87 F CB -0.629 38.200 39.000 -0.284 0.000 0.991 87 F HN -0.056 nan 8.300 nan 0.000 0.474 88 F N 0.789 120.737 119.950 -0.004 0.000 2.069 88 F HA -0.236 4.297 4.527 0.009 0.000 0.298 88 F C 2.159 177.883 175.800 -0.127 0.000 1.113 88 F CA 2.063 60.018 58.000 -0.075 0.000 1.214 88 F CB -0.743 38.273 39.000 0.025 0.000 0.978 88 F HN -0.020 nan 8.300 nan 0.000 0.474 89 I N -0.519 120.003 120.570 -0.080 0.000 2.163 89 I HA -0.361 3.815 4.170 0.009 0.000 0.243 89 I C 2.478 178.423 176.117 -0.286 0.000 1.085 89 I CA 1.723 62.831 61.300 -0.320 0.000 1.347 89 I CB -0.723 37.026 38.000 -0.418 0.000 1.044 89 I HN 0.102 nan 8.210 nan 0.000 0.408 90 S N 0.094 115.684 115.700 -0.184 0.000 2.371 90 S HA -0.082 4.394 4.470 0.009 0.000 0.224 90 S C 2.008 176.444 174.600 -0.272 0.000 1.029 90 S CA 1.087 59.197 58.200 -0.151 0.000 0.978 90 S CB -0.106 63.109 63.200 0.026 0.000 0.833 90 S HN 0.286 nan 8.310 nan 0.000 0.466 91 M N 2.061 121.405 119.600 -0.427 0.000 2.086 91 M HA -0.050 4.436 4.480 0.009 0.000 0.261 91 M C 1.822 178.000 176.300 -0.202 0.000 1.067 91 M CA 1.167 56.248 55.300 -0.365 0.000 1.116 91 M CB -1.563 30.711 32.600 -0.544 0.000 1.348 91 M HN 0.321 nan 8.290 nan 0.000 0.407 92 N N 0.576 119.116 118.700 -0.266 0.000 2.104 92 N HA -0.107 4.639 4.740 0.009 0.000 0.190 92 N C 1.743 177.302 175.510 0.082 0.000 1.024 92 N CA 1.682 54.669 53.050 -0.106 0.000 0.853 92 N CB -0.115 38.286 38.487 -0.143 0.000 1.008 92 N HN 0.327 nan 8.380 nan 0.000 0.424 93 A N 2.322 125.151 122.820 0.015 0.000 1.883 93 A HA -0.151 4.175 4.320 0.009 0.000 0.217 93 A C 2.280 179.842 177.584 -0.036 0.000 1.186 93 A CA 1.157 53.229 52.037 0.059 0.000 0.624 93 A CB -0.342 18.633 19.000 -0.042 0.000 0.822 93 A HN 0.175 nan 8.150 nan 0.000 0.444 94 R N -1.719 118.645 120.500 -0.228 0.000 2.073 94 R HA -0.129 4.216 4.340 0.009 0.000 0.234 94 R C 1.853 177.930 176.300 -0.371 0.000 1.134 94 R CA 1.934 57.768 56.100 -0.444 0.000 0.952 94 R CB -0.698 29.049 30.300 -0.922 0.000 0.850 94 R HN 0.721 nan 8.270 nan 0.000 0.433 95 Y N -1.485 118.763 120.300 -0.086 0.000 2.558 95 Y HA 0.106 4.661 4.550 0.009 0.000 0.273 95 Y C 2.053 177.863 175.900 -0.151 0.000 1.100 95 Y CA 0.138 58.173 58.100 -0.109 0.000 1.276 95 Y CB -0.300 38.084 38.460 -0.127 0.000 1.196 95 Y HN -0.105 nan 8.280 nan 0.000 0.527 96 M N -0.902 118.655 119.600 -0.072 0.000 2.160 96 M HA 0.042 4.528 4.480 0.009 0.000 0.264 96 M C 0.684 176.699 176.300 -0.475 0.000 1.073 96 M CA 1.965 57.060 55.300 -0.342 0.000 1.142 96 M CB -0.507 31.776 32.600 -0.527 0.000 1.358 96 M HN 0.104 nan 8.290 nan 0.000 0.422 97 F N 0.209 120.160 119.950 0.002 0.000 2.695 97 F HA 0.310 4.842 4.527 0.009 0.000 0.303 97 F C 0.334 176.106 175.800 -0.045 0.000 1.091 97 F CA -0.327 57.660 58.000 -0.021 0.000 1.300 97 F CB -0.488 38.492 39.000 -0.033 0.000 1.071 97 F HN 0.186 nan 8.300 nan 0.000 0.578 98 N N 0.094 118.824 118.700 0.049 0.000 2.758 98 N HA -0.155 4.591 4.740 0.009 0.000 0.248 98 N C -0.877 174.626 175.510 -0.011 0.000 1.076 98 N CA 0.354 53.404 53.050 0.001 0.000 0.696 98 N CB -1.851 36.638 38.487 0.004 0.000 0.979 98 N HN -0.006 nan 8.380 nan 0.000 0.550 99 V N 0.259 120.162 119.914 -0.019 0.000 2.432 99 V HA 0.410 4.536 4.120 0.009 0.000 0.271 99 V C 1.867 177.908 176.094 -0.088 0.000 1.046 99 V CA 0.650 62.922 62.300 -0.047 0.000 0.945 99 V CB 1.077 32.876 31.823 -0.040 0.000 0.992 99 V HN 0.486 nan 8.190 nan 0.000 0.471 100 E N 4.140 124.295 120.200 -0.076 0.000 2.046 100 E HA -0.129 4.226 4.350 0.009 0.000 0.190 100 E C 1.125 177.667 176.600 -0.097 0.000 0.982 100 E CA 1.174 57.526 56.400 -0.081 0.000 0.800 100 E CB -0.096 29.570 29.700 -0.057 0.000 0.756 100 E HN 0.676 nan 8.360 nan 0.000 0.449 101 N N 0.158 118.794 118.700 -0.107 0.000 2.527 101 N HA 0.346 5.091 4.740 0.009 0.000 0.236 101 N C -1.724 173.667 175.510 -0.198 0.000 0.999 101 N CA -0.363 52.605 53.050 -0.137 0.000 0.935 101 N CB 1.275 39.681 38.487 -0.136 0.000 1.132 101 N HN 0.075 nan 8.380 nan 0.000 0.511 102 V N 4.993 124.798 119.914 -0.182 0.000 2.577 102 V HA 0.525 4.651 4.120 0.009 0.000 0.303 102 V C -0.071 175.926 176.094 -0.162 0.000 1.042 102 V CA -0.692 61.492 62.300 -0.193 0.000 0.872 102 V CB 1.559 33.302 31.823 -0.134 0.000 0.998 102 V HN 0.441 nan 8.190 nan 0.000 0.423 103 I N 3.821 124.249 120.570 -0.237 0.000 2.436 103 I HA 0.835 5.010 4.170 0.009 0.000 0.289 103 I C 0.089 176.225 176.117 0.032 0.000 1.010 103 I CA -0.569 60.678 61.300 -0.089 0.000 1.098 103 I CB 2.034 39.959 38.000 -0.123 0.000 1.266 103 I HN 0.696 nan 8.210 nan 0.000 0.434 104 A N 5.960 128.871 122.820 0.151 0.000 2.374 104 A HA 0.691 5.016 4.320 0.009 0.000 0.317 104 A C -0.564 177.142 177.584 0.203 0.000 1.094 104 A CA -0.746 51.415 52.037 0.207 0.000 0.765 104 A CB 1.566 20.657 19.000 0.152 0.000 1.268 104 A HN 0.798 nan 8.150 nan 0.000 0.438 105 R N 1.500 122.194 120.500 0.323 0.000 2.298 105 R HA 0.520 4.866 4.340 0.009 0.000 0.310 105 R C -1.597 174.695 176.300 -0.014 0.000 1.068 105 R CA 0.009 56.194 56.100 0.141 0.000 0.957 105 R CB 0.486 30.890 30.300 0.173 0.000 1.003 105 R HN 0.429 nan 8.270 nan 0.000 0.454 106 V N 6.776 126.635 119.914 -0.092 0.000 2.447 106 V HA 0.089 4.214 4.120 0.009 0.000 0.292 106 V C 0.028 176.128 176.094 0.010 0.000 1.021 106 V CA -0.765 61.454 62.300 -0.136 0.000 0.850 106 V CB 1.002 32.603 31.823 -0.370 0.000 1.005 106 V HN 0.876 nan 8.190 nan 0.000 0.426 107 Y N 3.209 123.489 120.300 -0.034 0.000 2.184 107 Y HA 0.050 4.606 4.550 0.010 0.000 0.290 107 Y C 1.273 177.165 175.900 -0.013 0.000 1.129 107 Y CA 1.431 59.521 58.100 -0.017 0.000 1.144 107 Y CB 0.345 38.807 38.460 0.004 0.000 0.995 107 Y HN 0.646 nan 8.280 nan 0.000 0.513 108 D N 0.974 121.365 120.400 -0.015 0.000 2.339 108 D HA 0.137 4.783 4.640 0.009 0.000 0.241 108 D C -2.005 174.251 176.300 -0.073 0.000 1.183 108 D CA -2.558 51.386 54.000 -0.092 0.000 0.859 108 D CB 1.483 42.318 40.800 0.058 0.000 1.067 108 D HN 0.087 nan 8.370 nan 0.000 0.484 109 P HA -0.117 nan 4.420 nan 0.000 0.219 109 P C 0.647 177.932 177.300 -0.026 0.000 1.146 109 P CA 0.997 64.055 63.100 -0.069 0.000 0.808 109 P CB 0.278 31.930 31.700 -0.080 0.000 0.779 110 E N -0.343 119.846 120.200 -0.018 0.000 2.347 110 E HA -0.109 4.247 4.350 0.009 0.000 0.196 110 E C 1.448 178.064 176.600 0.028 0.000 1.008 110 E CA 0.699 57.100 56.400 0.003 0.000 0.852 110 E CB -0.234 29.466 29.700 0.000 0.000 0.783 110 E HN 0.395 nan 8.360 nan 0.000 0.505 111 K N 0.196 120.626 120.400 0.051 0.000 2.426 111 K HA 0.102 4.428 4.320 0.009 0.000 0.193 111 K C 1.779 178.506 176.600 0.211 0.000 1.028 111 K CA 0.043 56.401 56.287 0.119 0.000 1.047 111 K CB 0.293 32.898 32.500 0.176 0.000 0.821 111 K HN 0.088 nan 8.250 nan 0.000 0.513 112 I N 1.731 122.366 120.570 0.108 0.000 2.208 112 I HA -0.338 3.838 4.170 0.009 0.000 0.245 112 I C 2.489 178.719 176.117 0.188 0.000 1.097 112 I CA 1.352 62.715 61.300 0.104 0.000 1.363 112 I CB -0.174 37.841 38.000 0.024 0.000 1.051 112 I HN 0.142 nan 8.210 nan 0.000 0.413 113 K N 1.049 121.526 120.400 0.128 0.000 2.032 113 K HA -0.256 4.070 4.320 0.009 0.000 0.209 113 K C 2.163 178.851 176.600 0.146 0.000 1.048 113 K CA 1.816 58.170 56.287 0.111 0.000 0.927 113 K CB -0.183 32.356 32.500 0.064 0.000 0.712 113 K HN 0.146 nan 8.250 nan 0.000 0.441 114 I N 0.576 121.228 120.570 0.137 0.000 2.394 114 I HA -0.155 4.020 4.170 0.009 0.000 0.251 114 I C 1.434 177.689 176.117 0.228 0.000 1.136 114 I CA 1.197 62.551 61.300 0.089 0.000 1.425 114 I CB -0.162 37.762 38.000 -0.126 0.000 1.079 114 I HN 0.136 nan 8.210 nan 0.000 0.425 115 F N 1.050 121.119 119.950 0.199 0.000 2.084 115 F HA -0.152 4.381 4.527 0.009 0.000 0.296 115 F C 2.517 178.413 175.800 0.161 0.000 1.111 115 F CA 1.815 59.978 58.000 0.272 0.000 1.224 115 F CB -0.685 38.444 39.000 0.215 0.000 0.991 115 F HN 0.083 nan 8.300 nan 0.000 0.471 116 E N -0.076 120.310 120.200 0.310 0.000 2.150 116 E HA -0.199 4.157 4.350 0.009 0.000 0.193 116 E C 1.892 178.576 176.600 0.140 0.000 0.985 116 E CA 1.121 57.630 56.400 0.181 0.000 0.814 116 E CB -0.283 29.494 29.700 0.130 0.000 0.752 116 E HN 0.543 nan 8.360 nan 0.000 0.466 117 E N 0.542 120.830 120.200 0.145 0.000 2.338 117 E HA -0.066 4.290 4.350 0.009 0.000 0.197 117 E C 1.083 177.764 176.600 0.135 0.000 1.007 117 E CA 0.329 56.799 56.400 0.117 0.000 0.849 117 E CB 0.111 29.874 29.700 0.105 0.000 0.774 117 E HN 0.154 nan 8.360 nan 0.000 0.506 118 N N -0.265 118.535 118.700 0.167 0.000 2.251 118 N HA 0.041 4.787 4.740 0.009 0.000 0.217 118 N C 0.535 176.086 175.510 0.068 0.000 1.124 118 N CA 0.628 53.787 53.050 0.182 0.000 0.843 118 N CB 1.484 40.105 38.487 0.224 0.000 1.024 118 N HN 0.197 nan 8.380 nan 0.000 0.501 119 G N 1.309 110.150 108.800 0.069 0.000 2.153 119 G HA2 -0.274 3.691 3.960 0.009 0.000 0.252 119 G HA3 -0.274 3.691 3.960 0.009 0.000 0.252 119 G C -0.016 174.887 174.900 0.006 0.000 0.994 119 G CA -0.082 45.029 45.100 0.019 0.000 0.698 119 G HN 0.327 nan 8.290 nan 0.000 0.521 120 I N 0.726 121.339 120.570 0.071 0.000 2.331 120 I HA 0.325 4.500 4.170 0.009 0.000 0.292 120 I C 0.699 176.888 176.117 0.121 0.000 0.998 120 I CA -0.701 60.660 61.300 0.102 0.000 1.267 120 I CB 1.231 39.374 38.000 0.239 0.000 1.386 120 I HN -0.028 nan 8.210 nan 0.000 0.476 121 K N 4.248 124.684 120.400 0.060 0.000 2.237 121 K HA 0.382 4.708 4.320 0.009 0.000 0.270 121 K C 0.031 176.667 176.600 0.060 0.000 1.015 121 K CA -0.361 55.957 56.287 0.051 0.000 0.949 121 K CB 0.763 33.278 32.500 0.025 0.000 0.976 121 K HN 0.688 nan 8.250 nan 0.000 0.472 122 T N -0.896 113.680 114.554 0.038 0.000 2.863 122 T HA 0.598 4.954 4.350 0.009 0.000 0.285 122 T C -0.152 174.558 174.700 0.017 0.000 1.009 122 T CA -0.912 61.181 62.100 -0.013 0.000 0.989 122 T CB 0.704 69.521 68.868 -0.084 0.000 1.004 122 T HN 0.378 nan 8.240 nan 0.000 0.455 123 I N 2.160 122.743 120.570 0.023 0.000 2.411 123 I HA 0.378 4.553 4.170 0.009 0.000 0.284 123 I C -0.273 175.823 176.117 -0.034 0.000 1.012 123 I CA -0.820 60.488 61.300 0.013 0.000 1.119 123 I CB 1.390 39.412 38.000 0.037 0.000 1.261 123 I HN 0.807 nan 8.210 nan 0.000 0.448 124 C N 8.862 128.135 119.300 -0.045 0.000 2.264 124 C HA 0.447 4.912 4.460 0.009 0.000 0.322 124 C C -1.266 173.692 174.990 -0.053 0.000 1.210 124 C CA -1.860 57.123 59.018 -0.058 0.000 1.539 124 C CB 0.663 28.359 27.740 -0.073 0.000 2.167 124 C HN 0.588 nan 8.230 nan 0.000 0.463 125 P HA -0.148 nan 4.420 nan 0.000 0.215 125 P C 1.569 178.840 177.300 -0.047 0.000 1.157 125 P CA 2.588 65.666 63.100 -0.036 0.000 0.874 125 P CB 0.151 31.847 31.700 -0.006 0.000 0.790 126 A N -0.822 121.953 122.820 -0.075 0.000 1.902 126 A HA -0.173 4.153 4.320 0.009 0.000 0.217 126 A C 2.367 179.911 177.584 -0.066 0.000 1.181 126 A CA 1.940 53.928 52.037 -0.081 0.000 0.623 126 A CB -1.706 17.215 19.000 -0.131 0.000 0.818 126 A HN 0.043 nan 8.150 nan 0.000 0.443 127 V N 0.062 119.935 119.914 -0.068 0.000 2.358 127 V HA -0.240 3.886 4.120 0.009 0.000 0.246 127 V C 2.564 178.629 176.094 -0.049 0.000 1.047 127 V CA 1.853 64.120 62.300 -0.055 0.000 1.035 127 V CB -0.710 31.082 31.823 -0.051 0.000 0.658 127 V HN 0.565 nan 8.190 nan 0.000 0.452 128 L N -1.117 120.078 121.223 -0.048 0.000 2.042 128 L HA -0.217 4.128 4.340 0.009 0.000 0.210 128 L C 2.661 179.499 176.870 -0.054 0.000 1.076 128 L CA 1.409 56.220 54.840 -0.048 0.000 0.749 128 L CB -0.488 41.546 42.059 -0.042 0.000 0.893 128 L HN 0.307 nan 8.230 nan 0.000 0.432 129 M N -0.542 119.031 119.600 -0.044 0.000 2.086 129 M HA -0.197 4.289 4.480 0.009 0.000 0.261 129 M C 2.384 178.661 176.300 -0.039 0.000 1.067 129 M CA 1.908 57.188 55.300 -0.034 0.000 1.116 129 M CB -0.885 31.703 32.600 -0.020 0.000 1.348 129 M HN 0.205 nan 8.290 nan 0.000 0.407 130 I N -0.007 120.540 120.570 -0.039 0.000 2.226 130 I HA -0.282 3.894 4.170 0.009 0.000 0.245 130 I C 2.311 178.398 176.117 -0.050 0.000 1.100 130 I CA 1.260 62.539 61.300 -0.035 0.000 1.374 130 I CB -0.401 37.579 38.000 -0.033 0.000 1.057 130 I HN 0.382 nan 8.210 nan 0.000 0.413 131 E N 0.589 120.752 120.200 -0.062 0.000 2.077 131 E HA -0.290 4.065 4.350 0.009 0.000 0.193 131 E C 2.074 178.596 176.600 -0.131 0.000 0.989 131 E CA 1.221 57.574 56.400 -0.078 0.000 0.800 131 E CB -0.021 29.637 29.700 -0.070 0.000 0.746 131 E HN 0.193 nan 8.360 nan 0.000 0.452 132 K N 0.773 121.075 120.400 -0.163 0.000 2.057 132 K HA -0.105 4.221 4.320 0.009 0.000 0.206 132 K C 1.924 178.308 176.600 -0.361 0.000 1.050 132 K CA 0.854 56.950 56.287 -0.319 0.000 0.935 132 K CB -0.410 31.934 32.500 -0.260 0.000 0.715 132 K HN -0.061 nan 8.250 nan 0.000 0.439 133 V N 1.284 121.126 119.914 -0.120 0.000 2.287 133 V HA -0.297 3.829 4.120 0.009 0.000 0.248 133 V C 2.131 178.232 176.094 0.011 0.000 1.053 133 V CA 2.136 64.449 62.300 0.021 0.000 1.027 133 V CB -0.425 31.426 31.823 0.047 0.000 0.646 133 V HN 0.354 nan 8.190 nan 0.000 0.447 134 K N -0.251 120.128 120.400 -0.036 0.000 2.063 134 K HA -0.217 4.109 4.320 0.009 0.000 0.208 134 K C 2.149 178.732 176.600 -0.027 0.000 1.048 134 K CA 1.814 58.089 56.287 -0.020 0.000 0.928 134 K CB -0.239 32.243 32.500 -0.030 0.000 0.713 134 K HN 0.565 nan 8.250 nan 0.000 0.442 135 E N -0.142 119.991 120.200 -0.111 0.000 2.118 135 E HA -0.175 4.181 4.350 0.009 0.000 0.195 135 E C 1.678 178.278 176.600 -0.001 0.000 0.992 135 E CA 1.038 57.367 56.400 -0.117 0.000 0.804 135 E CB -0.102 29.447 29.700 -0.252 0.000 0.741 135 E HN 0.232 nan 8.360 nan 0.000 0.458 136 F N 0.002 119.952 119.950 0.000 0.000 2.502 136 F HA 0.010 4.543 4.527 0.009 0.000 0.298 136 F C 1.858 177.658 175.800 0.000 0.000 1.111 136 F CA 0.540 58.540 58.000 0.000 0.000 1.445 136 F CB -0.082 38.918 39.000 -0.000 0.000 1.081 136 F HN 0.011 nan 8.300 nan 0.000 0.558 137 I N -0.424 120.249 120.570 0.171 0.000 2.899 137 I HA -0.058 4.118 4.170 0.009 0.000 0.257 137 I C 2.071 178.227 176.117 0.066 0.000 1.115 137 I CA 0.696 62.054 61.300 0.098 0.000 1.451 137 I CB -0.095 37.947 38.000 0.070 0.000 1.251 137 I HN -0.049 nan 8.210 nan 0.000 0.456 138 I N -1.205 119.395 120.570 0.049 0.000 3.860 138 I HA 0.497 4.672 4.170 0.009 0.000 0.319 138 I C 0.855 176.989 176.117 0.029 0.000 1.279 138 I CA 0.099 61.417 61.300 0.031 0.000 1.220 138 I CB -0.083 37.927 38.000 0.017 0.000 1.027 138 I HN 0.237 nan 8.210 nan 0.000 0.428 139 G N 1.022 109.844 108.800 0.038 0.000 2.712 139 G HA2 0.310 4.275 3.960 0.009 0.000 0.683 139 G HA3 0.310 4.275 3.960 0.009 0.000 0.683 139 G C -0.580 174.324 174.900 0.007 0.000 1.320 139 G CA -0.182 44.937 45.100 0.031 0.000 0.847 139 G HN 1.157 nan 8.290 nan 0.000 0.553 140 S N 0.000 115.702 115.700 0.004 0.000 2.498 140 S HA 0.000 4.475 4.470 0.009 0.000 0.327 140 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 140 S CB 0.000 nan 63.200 nan 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517