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 2i2u_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.013 0.000 0.988 3 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 3 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 4 I N 1.983 122.546 120.570 -0.013 0.000 2.476 4 I HA 0.517 4.687 4.170 0.000 0.000 0.281 4 I C -0.583 175.525 176.117 -0.016 0.000 1.040 4 I CA -0.732 60.554 61.300 -0.023 0.000 1.094 4 I CB 1.660 39.643 38.000 -0.027 0.000 1.219 4 I HN 0.150 nan 8.210 nan 0.000 0.450 5 R N 3.513 124.002 120.500 -0.018 0.000 2.543 5 R HA 0.025 4.365 4.340 0.000 0.000 0.280 5 R C -0.437 175.881 176.300 0.030 0.000 0.885 5 R CA 0.737 56.841 56.100 0.007 0.000 1.130 5 R CB -0.131 30.167 30.300 -0.005 0.000 0.871 5 R HN 0.690 nan 8.270 nan 0.000 0.424 6 T N 4.259 118.851 114.554 0.062 0.000 2.841 6 T HA 0.452 4.802 4.350 0.000 0.000 0.283 6 T C -0.410 174.365 174.700 0.125 0.000 1.000 6 T CA -0.753 61.397 62.100 0.084 0.000 0.977 6 T CB 1.572 70.471 68.868 0.052 0.000 0.979 6 T HN 0.158 nan 8.240 nan 0.000 0.446 7 L N 3.201 124.525 121.223 0.167 0.000 2.349 7 L HA 0.440 4.780 4.340 0.000 0.000 0.278 7 L C 0.029 176.953 176.870 0.089 0.000 0.996 7 L CA -0.652 54.280 54.840 0.153 0.000 0.825 7 L CB 1.662 43.863 42.059 0.237 0.000 1.243 7 L HN 0.738 nan 8.230 nan 0.000 0.412 8 Q N 2.289 122.123 119.800 0.056 0.000 2.402 8 Q HA 0.532 4.872 4.340 0.000 0.000 0.238 8 Q C -0.036 175.975 176.000 0.018 0.000 1.126 8 Q CA -0.055 55.769 55.803 0.035 0.000 0.904 8 Q CB 0.860 29.615 28.738 0.030 0.000 1.357 8 Q HN 0.772 nan 8.270 nan 0.000 0.491 9 G N 3.056 111.861 108.800 0.009 0.000 2.644 9 G HA2 0.727 4.687 3.960 0.000 0.000 0.307 9 G HA3 0.727 4.687 3.960 0.000 0.000 0.307 9 G C -1.144 173.747 174.900 -0.014 0.000 1.250 9 G CA -0.974 44.116 45.100 -0.016 0.000 0.996 9 G HN 0.576 nan 8.290 nan 0.000 0.489 10 R N 0.045 120.529 120.500 -0.027 0.000 2.502 10 R HA 0.402 4.742 4.340 0.000 0.000 0.298 10 R C -0.520 175.759 176.300 -0.035 0.000 1.018 10 R CA -0.654 55.432 56.100 -0.023 0.000 0.899 10 R CB 2.247 32.536 30.300 -0.019 0.000 1.181 10 R HN 0.381 nan 8.270 nan 0.000 0.444 11 V N 2.304 122.200 119.914 -0.030 0.000 3.098 11 V HA -0.111 4.009 4.120 0.000 0.000 0.298 11 V C 0.890 176.958 176.094 -0.043 0.000 1.200 11 V CA 0.707 62.984 62.300 -0.037 0.000 1.321 11 V CB 1.139 32.947 31.823 -0.026 0.000 0.947 11 V HN 0.698 nan 8.190 nan 0.000 0.513 12 V N 1.903 121.785 119.914 -0.054 0.000 3.908 12 V HA 0.349 4.469 4.120 0.000 0.000 0.348 12 V C -0.029 176.029 176.094 -0.060 0.000 1.625 12 V CA 0.814 63.080 62.300 -0.055 0.000 1.399 12 V CB 0.778 32.562 31.823 -0.065 0.000 1.032 12 V HN 1.092 nan 8.190 nan 0.000 0.467 13 S N 0.708 116.373 115.700 -0.058 0.000 2.333 13 S HA 0.320 4.790 4.470 0.000 0.000 0.208 13 S C -1.678 172.900 174.600 -0.036 0.000 0.911 13 S CA -0.251 57.916 58.200 -0.054 0.000 1.075 13 S CB 1.050 64.198 63.200 -0.086 0.000 1.293 13 S HN 0.329 nan 8.310 nan 0.000 0.396 14 D N 3.053 123.440 120.400 -0.022 0.000 2.485 14 D HA 0.504 5.145 4.640 0.000 0.000 0.256 14 D C 0.332 176.630 176.300 -0.004 0.000 1.141 14 D CA -0.277 53.717 54.000 -0.010 0.000 0.942 14 D CB 1.223 42.018 40.800 -0.009 0.000 1.003 14 D HN 0.549 nan 8.370 nan 0.000 0.507 15 K N 2.225 122.626 120.400 0.001 0.000 2.889 15 K HA 0.266 4.586 4.320 0.000 0.000 0.209 15 K C 0.083 176.692 176.600 0.015 0.000 1.651 15 K CA 0.250 56.541 56.287 0.006 0.000 1.170 15 K CB -0.139 32.363 32.500 0.003 0.000 1.981 15 K HN 0.207 nan 8.250 nan 0.000 0.522 16 M N 3.025 122.637 119.600 0.020 0.000 2.260 16 M HA 0.041 4.521 4.480 0.000 0.000 0.348 16 M C 0.096 176.421 176.300 0.041 0.000 1.342 16 M CA 0.418 55.738 55.300 0.032 0.000 1.040 16 M CB 0.413 33.039 32.600 0.044 0.000 1.810 16 M HN 0.226 nan 8.290 nan 0.000 0.453 17 E N 3.631 123.856 120.200 0.041 0.000 2.360 17 E HA -0.006 4.344 4.350 0.000 0.000 0.269 17 E C -0.050 176.598 176.600 0.080 0.000 1.022 17 E CA -0.325 56.105 56.400 0.051 0.000 0.887 17 E CB 0.501 30.224 29.700 0.039 0.000 0.990 17 E HN 0.523 nan 8.360 nan 0.000 0.426 18 K N 0.819 121.288 120.400 0.114 0.000 3.274 18 K HA -0.153 4.167 4.320 0.000 0.000 0.305 18 K C -0.977 175.790 176.600 0.278 0.000 1.225 18 K CA 1.015 57.443 56.287 0.235 0.000 0.904 18 K CB -2.163 30.461 32.500 0.205 0.000 1.227 18 K HN 0.409 nan 8.250 nan 0.000 0.453 19 S N 0.010 115.800 115.700 0.150 0.000 2.614 19 S HA 0.709 5.179 4.470 0.000 0.000 0.288 19 S C -0.821 173.823 174.600 0.072 0.000 1.137 19 S CA -0.807 57.471 58.200 0.131 0.000 0.992 19 S CB 1.997 65.261 63.200 0.107 0.000 1.026 19 S HN 0.209 nan 8.310 nan 0.000 0.486 20 I N 2.609 123.213 120.570 0.056 0.000 2.571 20 I HA 0.370 4.540 4.170 0.000 0.000 0.289 20 I C -0.941 175.145 176.117 -0.051 0.000 1.115 20 I CA -0.390 60.910 61.300 -0.000 0.000 1.045 20 I CB 1.998 40.000 38.000 0.003 0.000 1.238 20 I HN 0.429 nan 8.210 nan 0.000 0.424 21 V N 7.265 127.101 119.914 -0.131 0.000 2.461 21 V HA 0.468 4.588 4.120 0.000 0.000 0.275 21 V C -0.068 175.930 176.094 -0.161 0.000 1.047 21 V CA -0.424 61.728 62.300 -0.247 0.000 0.955 21 V CB 1.306 32.902 31.823 -0.379 0.000 0.988 21 V HN 0.436 nan 8.190 nan 0.000 0.471 22 V N 3.680 123.501 119.914 -0.156 0.000 2.769 22 V HA 0.868 4.988 4.120 0.000 0.000 0.312 22 V C 0.241 176.254 176.094 -0.136 0.000 1.058 22 V CA -0.715 61.513 62.300 -0.120 0.000 0.952 22 V CB 1.931 33.696 31.823 -0.098 0.000 1.019 22 V HN 0.950 nan 8.190 nan 0.000 0.445 23 A N 3.625 126.385 122.820 -0.101 0.000 2.330 23 A HA 0.895 5.215 4.320 0.000 0.000 0.313 23 A C -1.075 176.463 177.584 -0.076 0.000 1.124 23 A CA -0.350 51.632 52.037 -0.091 0.000 0.774 23 A CB 0.689 19.648 19.000 -0.069 0.000 1.198 23 A HN 0.666 nan 8.150 nan 0.000 0.465 24 I N 2.791 123.312 120.570 -0.082 0.000 2.502 24 I HA 0.192 4.362 4.170 0.000 0.000 0.276 24 I C 0.092 176.194 176.117 -0.025 0.000 1.057 24 I CA -0.058 61.210 61.300 -0.053 0.000 1.163 24 I CB 1.433 39.387 38.000 -0.077 0.000 1.288 24 I HN 0.736 nan 8.210 nan 0.000 0.479 25 E N 6.431 126.627 120.200 -0.006 0.000 2.289 25 E HA 0.565 4.915 4.350 0.000 0.000 0.278 25 E C -0.519 176.114 176.600 0.055 0.000 1.032 25 E CA -0.879 55.524 56.400 0.005 0.000 0.854 25 E CB 0.928 30.620 29.700 -0.013 0.000 1.046 25 E HN 0.545 nan 8.360 nan 0.000 0.409 26 R N 1.557 122.100 120.500 0.071 0.000 2.854 26 R HA 0.439 4.779 4.340 0.000 0.000 0.271 26 R C -1.004 175.420 176.300 0.207 0.000 0.996 26 R CA -0.967 55.231 56.100 0.163 0.000 0.961 26 R CB 0.788 31.165 30.300 0.130 0.000 1.182 26 R HN 0.308 nan 8.270 nan 0.000 0.479 27 F N 1.658 121.650 119.950 0.069 0.000 2.490 27 F HA 0.122 4.649 4.527 0.000 0.000 0.357 27 F C 0.405 176.394 175.800 0.315 0.000 1.166 27 F CA -0.180 57.911 58.000 0.153 0.000 1.116 27 F CB 0.928 39.920 39.000 -0.012 0.000 1.171 27 F HN 0.223 nan 8.300 nan 0.000 0.576 28 V N 6.166 126.269 119.914 0.316 0.000 2.439 28 V HA 0.350 4.470 4.120 0.000 0.000 0.282 28 V C -0.170 175.951 176.094 0.044 0.000 1.039 28 V CA -0.678 61.719 62.300 0.163 0.000 0.913 28 V CB 1.285 33.121 31.823 0.022 0.000 0.983 28 V HN 0.700 nan 8.190 nan 0.000 0.460 29 K N 4.905 125.210 120.400 -0.159 0.000 2.123 29 K HA 0.377 4.697 4.320 0.000 0.000 0.259 29 K C -0.821 175.661 176.600 -0.198 0.000 0.960 29 K CA -0.777 55.245 56.287 -0.441 0.000 0.872 29 K CB 0.823 32.972 32.500 -0.586 0.000 1.079 29 K HN 0.844 nan 8.250 nan 0.000 0.440 30 H N 4.195 123.174 119.070 -0.151 0.000 2.562 30 H HA 0.145 4.701 4.556 0.000 0.000 0.314 30 H C -1.744 173.553 175.328 -0.051 0.000 1.079 30 H CA -2.064 53.971 56.048 -0.022 0.000 1.349 30 H CB 1.856 31.689 29.762 0.119 0.000 1.432 30 H HN 0.492 nan 8.280 nan 0.000 0.479 31 P HA -0.066 nan 4.420 nan 0.000 0.226 31 P C 1.159 178.448 177.300 -0.018 0.000 1.153 31 P CA 0.965 64.092 63.100 0.046 0.000 0.777 31 P CB 0.900 32.622 31.700 0.036 0.000 0.794 32 I N -3.752 116.772 120.570 -0.075 0.000 4.403 32 I HA 0.140 4.310 4.170 0.000 0.000 0.331 32 I C 1.293 177.111 176.117 -0.498 0.000 1.327 32 I CA -0.045 61.060 61.300 -0.326 0.000 1.175 32 I CB 0.557 38.267 38.000 -0.482 0.000 1.165 32 I HN -0.294 nan 8.210 nan 0.000 0.413 33 Y N -0.383 119.830 120.300 -0.145 0.000 2.589 33 Y HA 0.359 4.909 4.550 0.000 0.000 0.271 33 Y C 2.034 177.902 175.900 -0.053 0.000 1.107 33 Y CA 0.563 58.565 58.100 -0.164 0.000 1.273 33 Y CB 0.598 38.835 38.460 -0.372 0.000 1.266 33 Y HN 0.129 nan 8.280 nan 0.000 0.504 34 G N 0.715 109.599 108.800 0.140 0.000 2.458 34 G HA2 -0.420 3.540 3.960 0.000 0.000 0.237 34 G HA3 -0.420 3.540 3.960 0.000 0.000 0.237 34 G C 0.512 175.400 174.900 -0.019 0.000 1.113 34 G CA 0.406 45.516 45.100 0.017 0.000 0.655 34 G HN 0.225 nan 8.290 nan 0.000 0.513 35 K N 1.942 122.398 120.400 0.094 0.000 2.404 35 K HA 0.248 4.568 4.320 0.000 0.000 0.271 35 K C 0.127 176.778 176.600 0.086 0.000 1.130 35 K CA -0.275 56.071 56.287 0.098 0.000 1.181 35 K CB -0.902 31.649 32.500 0.086 0.000 0.840 35 K HN 0.153 nan 8.250 nan 0.000 0.483 36 F N 5.193 125.193 119.950 0.085 0.000 2.553 36 F HA 0.199 4.726 4.527 0.000 0.000 0.356 36 F C 0.961 176.743 175.800 -0.031 0.000 1.142 36 F CA 0.543 58.574 58.000 0.052 0.000 1.322 36 F CB 0.292 39.349 39.000 0.094 0.000 1.126 36 F HN 0.474 nan 8.300 nan 0.000 0.599 37 I N -0.656 120.013 120.570 0.165 0.000 3.149 37 I HA 0.425 4.595 4.170 0.000 0.000 0.310 37 I C -1.473 174.585 176.117 -0.098 0.000 1.343 37 I CA -1.661 59.634 61.300 -0.008 0.000 0.955 37 I CB 1.958 39.955 38.000 -0.006 0.000 1.309 37 I HN 0.084 nan 8.210 nan 0.000 0.478 38 K N 1.931 122.251 120.400 -0.133 0.000 2.262 38 K HA 0.490 4.810 4.320 0.000 0.000 0.282 38 K C -0.583 175.975 176.600 -0.071 0.000 1.066 38 K CA -0.347 55.855 56.287 -0.142 0.000 0.901 38 K CB 0.752 33.164 32.500 -0.146 0.000 1.089 38 K HN 0.385 nan 8.250 nan 0.000 0.476 39 R N 2.330 122.804 120.500 -0.042 0.000 2.352 39 R HA 0.279 4.619 4.340 0.000 0.000 0.304 39 R C -0.843 175.447 176.300 -0.017 0.000 1.104 39 R CA -0.234 55.850 56.100 -0.026 0.000 0.991 39 R CB -0.131 30.161 30.300 -0.014 0.000 1.140 39 R HN 0.617 nan 8.270 nan 0.000 0.540 40 T N 1.610 116.147 114.554 -0.027 0.000 2.701 40 T HA 0.336 4.686 4.350 0.000 0.000 0.303 40 T C -0.254 174.427 174.700 -0.032 0.000 1.030 40 T CA 0.005 62.088 62.100 -0.029 0.000 1.010 40 T CB 0.658 69.505 68.868 -0.036 0.000 1.007 40 T HN 0.540 nan 8.240 nan 0.000 0.532 41 T N 1.980 116.505 114.554 -0.048 0.000 3.509 41 T HA 0.230 4.580 4.350 0.000 0.000 0.330 41 T C -0.608 174.034 174.700 -0.097 0.000 0.851 41 T CA -0.780 61.282 62.100 -0.063 0.000 1.057 41 T CB 0.624 69.452 68.868 -0.066 0.000 1.023 41 T HN 0.399 nan 8.240 nan 0.000 0.470 42 K N 2.525 122.877 120.400 -0.080 0.000 2.270 42 K HA 0.662 4.982 4.320 0.000 0.000 0.276 42 K C -0.697 175.840 176.600 -0.106 0.000 1.023 42 K CA -0.598 55.629 56.287 -0.101 0.000 0.955 42 K CB 0.780 33.233 32.500 -0.078 0.000 0.975 42 K HN 0.221 nan 8.250 nan 0.000 0.471 43 L N 1.601 122.725 121.223 -0.164 0.000 2.359 43 L HA 0.318 4.658 4.340 0.000 0.000 0.256 43 L C -0.997 175.824 176.870 -0.082 0.000 1.026 43 L CA -0.724 54.037 54.840 -0.133 0.000 0.828 43 L CB 1.667 43.439 42.059 -0.478 0.000 1.406 43 L HN 0.523 nan 8.230 nan 0.000 0.413 44 H N 0.163 119.176 119.070 -0.097 0.000 2.691 44 H HA 0.596 5.152 4.556 0.000 0.000 0.281 44 H C -0.737 174.630 175.328 0.065 0.000 1.121 44 H CA -0.565 55.479 56.048 -0.006 0.000 1.254 44 H CB 0.911 30.684 29.762 0.019 0.000 1.390 44 H HN 0.158 nan 8.280 nan 0.000 0.491 45 V N 2.403 122.399 119.914 0.138 0.000 2.716 45 V HA 0.119 4.239 4.120 0.000 0.000 0.304 45 V C 0.150 176.368 176.094 0.207 0.000 1.053 45 V CA -0.777 61.643 62.300 0.200 0.000 0.984 45 V CB 1.177 33.086 31.823 0.144 0.000 1.021 45 V HN 0.763 nan 8.190 nan 0.000 0.467 46 H N 2.803 121.947 119.070 0.124 0.000 2.519 46 H HA 0.461 5.017 4.556 0.000 0.000 0.316 46 H C -0.969 174.398 175.328 0.066 0.000 1.065 46 H CA -0.742 55.357 56.048 0.085 0.000 1.264 46 H CB 0.991 30.801 29.762 0.080 0.000 1.413 46 H HN 0.664 nan 8.280 nan 0.000 0.465 47 D N 4.926 125.237 120.400 -0.149 0.000 2.462 47 D HA 0.098 4.738 4.640 0.000 0.000 0.245 47 D C 0.488 176.687 176.300 -0.169 0.000 1.122 47 D CA -0.367 53.489 54.000 -0.240 0.000 0.864 47 D CB 1.028 41.789 40.800 -0.066 0.000 1.098 47 D HN 0.667 nan 8.370 nan 0.000 0.541 48 E N 2.544 122.572 120.200 -0.287 0.000 2.002 48 E HA -0.178 4.172 4.350 0.000 0.000 0.213 48 E C 0.894 177.509 176.600 0.026 0.000 1.024 48 E CA 1.155 57.553 56.400 -0.003 0.000 0.876 48 E CB 0.004 29.698 29.700 -0.010 0.000 0.799 48 E HN 0.561 nan 8.360 nan 0.000 0.497 49 N N 2.370 121.068 118.700 -0.003 0.000 2.567 49 N HA -0.105 4.635 4.740 0.000 0.000 0.195 49 N C 0.095 175.608 175.510 0.005 0.000 1.242 49 N CA 0.568 53.622 53.050 0.006 0.000 0.884 49 N CB -0.745 37.742 38.487 -0.001 0.000 1.007 49 N HN 0.343 nan 8.380 nan 0.000 0.450 50 N N 0.726 119.428 118.700 0.003 0.000 2.686 50 N HA -0.256 4.484 4.740 0.000 0.000 0.249 50 N C -0.441 175.068 175.510 -0.001 0.000 1.082 50 N CA 0.682 53.736 53.050 0.006 0.000 0.725 50 N CB -1.756 36.743 38.487 0.020 0.000 1.009 50 N HN 0.587 nan 8.380 nan 0.000 0.545 51 E N -0.722 119.473 120.200 -0.009 0.000 2.780 51 E HA 0.119 4.469 4.350 0.000 0.000 0.234 51 E C 1.005 177.600 176.600 -0.008 0.000 1.425 51 E CA 0.297 56.693 56.400 -0.008 0.000 1.481 51 E CB -0.661 29.033 29.700 -0.010 0.000 1.357 51 E HN 0.661 nan 8.360 nan 0.000 0.431 52 C N -1.710 117.586 119.300 -0.006 0.000 3.188 52 C HA 0.988 5.448 4.460 0.000 0.000 0.379 52 C C 0.493 175.480 174.990 -0.005 0.000 2.263 52 C CA -0.057 58.958 59.018 -0.006 0.000 1.616 52 C CB 1.047 28.783 27.740 -0.007 0.000 2.632 52 C HN 0.397 nan 8.230 nan 0.000 0.488 53 G N -0.524 108.272 108.800 -0.007 0.000 2.616 53 G HA2 0.492 4.452 3.960 0.000 0.000 0.294 53 G HA3 0.492 4.452 3.960 0.000 0.000 0.294 53 G C -1.431 173.463 174.900 -0.011 0.000 1.489 53 G CA -0.578 44.517 45.100 -0.007 0.000 0.836 53 G HN 1.258 nan 8.290 nan 0.000 0.527 54 I N 1.206 121.769 120.570 -0.012 0.000 2.752 54 I HA 0.328 4.498 4.170 0.000 0.000 0.289 54 I C 1.477 177.586 176.117 -0.014 0.000 1.197 54 I CA 2.081 63.372 61.300 -0.016 0.000 1.432 54 I CB 0.609 38.600 38.000 -0.015 0.000 1.359 54 I HN 1.816 nan 8.210 nan 0.000 0.571 55 G N 4.832 113.622 108.800 -0.018 0.000 2.184 55 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 55 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 55 G C -0.107 174.786 174.900 -0.012 0.000 0.975 55 G CA 0.302 45.393 45.100 -0.015 0.000 0.642 55 G HN 0.734 nan 8.290 nan 0.000 0.536 56 D N 1.226 121.620 120.400 -0.011 0.000 2.383 56 D HA 0.421 5.061 4.640 0.000 0.000 0.245 56 D C 0.925 177.221 176.300 -0.007 0.000 1.263 56 D CA -0.216 53.779 54.000 -0.008 0.000 0.936 56 D CB 1.124 41.920 40.800 -0.007 0.000 1.053 56 D HN 0.247 nan 8.370 nan 0.000 0.507 57 V N 2.871 122.782 119.914 -0.005 0.000 2.644 57 V HA 0.133 4.253 4.120 0.000 0.000 0.305 57 V C 0.891 176.986 176.094 0.001 0.000 1.053 57 V CA 0.230 62.529 62.300 -0.002 0.000 1.186 57 V CB 0.194 32.017 31.823 0.000 0.000 0.895 57 V HN 0.408 nan 8.190 nan 0.000 0.490 58 V N 1.912 121.829 119.914 0.004 0.000 3.181 58 V HA 0.705 4.825 4.120 0.000 0.000 0.307 58 V C -0.829 175.278 176.094 0.022 0.000 1.310 58 V CA -1.040 61.267 62.300 0.011 0.000 1.067 58 V CB 2.352 34.180 31.823 0.010 0.000 1.081 58 V HN 0.713 nan 8.190 nan 0.000 0.453 59 E N 1.075 121.294 120.200 0.032 0.000 2.187 59 E HA 0.749 5.099 4.350 0.000 0.000 0.268 59 E C -1.009 175.637 176.600 0.077 0.000 0.896 59 E CA -0.628 55.802 56.400 0.051 0.000 0.766 59 E CB 2.317 32.042 29.700 0.041 0.000 1.142 59 E HN 0.779 nan 8.360 nan 0.000 0.408 60 I N -0.551 120.097 120.570 0.129 0.000 3.108 60 I HA 0.708 4.878 4.170 0.000 0.000 0.312 60 I C -0.758 175.537 176.117 0.297 0.000 1.095 60 I CA -1.307 60.120 61.300 0.212 0.000 1.000 60 I CB 2.202 40.362 38.000 0.267 0.000 1.229 60 I HN 0.459 nan 8.210 nan 0.000 0.454 61 R N 1.161 121.831 120.500 0.282 0.000 2.707 61 R HA 0.493 4.833 4.340 0.000 0.000 0.272 61 R C -1.019 175.014 176.300 -0.445 0.000 1.011 61 R CA -0.768 55.332 56.100 0.001 0.000 0.893 61 R CB 1.923 32.182 30.300 -0.069 0.000 1.233 61 R HN 0.819 nan 8.270 nan 0.000 0.464 62 E N 0.897 120.284 120.200 -1.356 0.000 2.435 62 E HA 0.298 4.648 4.350 0.000 0.000 0.254 62 E C -0.505 175.665 176.600 -0.718 0.000 1.289 62 E CA 0.251 55.549 56.400 -1.836 0.000 0.983 62 E CB 0.904 29.672 29.700 -1.554 0.000 1.010 62 E HN 0.811 nan 8.360 nan 0.000 0.509 63 C N -0.526 118.464 119.300 -0.517 0.000 3.180 63 C HA 0.389 4.849 4.460 0.000 0.000 0.334 63 C C -0.801 174.107 174.990 -0.136 0.000 1.399 63 C CA -0.989 57.891 59.018 -0.229 0.000 1.185 63 C CB 0.085 27.752 27.740 -0.122 0.000 1.498 63 C HN 0.990 nan 8.230 nan 0.000 0.426 64 R N 2.008 122.468 120.500 -0.067 0.000 2.489 64 R HA 0.330 4.670 4.340 0.000 0.000 0.287 64 R C -1.907 174.390 176.300 -0.005 0.000 1.053 64 R CA -0.516 55.564 56.100 -0.033 0.000 1.036 64 R CB 0.673 30.961 30.300 -0.019 0.000 0.966 64 R HN 0.667 nan 8.270 nan 0.000 0.432 65 P HA 0.013 nan 4.420 nan 0.000 0.252 65 P C -0.384 176.925 177.300 0.015 0.000 1.694 65 P CA -0.028 63.089 63.100 0.027 0.000 1.163 65 P CB -0.068 31.648 31.700 0.027 0.000 1.934 66 L N 0.349 121.580 121.223 0.014 0.000 2.779 66 L HA 0.494 4.834 4.340 0.000 0.000 0.239 66 L C 0.410 177.264 176.870 -0.027 0.000 1.245 66 L CA -0.289 54.544 54.840 -0.011 0.000 1.064 66 L CB -1.413 40.635 42.059 -0.019 0.000 1.350 66 L HN 0.184 nan 8.230 nan 0.000 0.455 67 S N -0.258 115.438 115.700 -0.006 0.000 2.639 67 S HA 0.200 4.671 4.470 0.000 0.000 0.319 67 S C -0.630 173.970 174.600 0.000 0.000 0.991 67 S CA -1.018 57.176 58.200 -0.010 0.000 0.858 67 S CB 0.576 63.768 63.200 -0.015 0.000 1.068 67 S HN 0.429 nan 8.310 nan 0.000 0.458 68 K N 3.260 123.652 120.400 -0.013 0.000 2.569 68 K HA 0.069 4.389 4.320 0.000 0.000 0.280 68 K C 1.463 178.032 176.600 -0.051 0.000 0.984 68 K CA 1.728 58.000 56.287 -0.025 0.000 1.064 68 K CB -0.039 32.443 32.500 -0.030 0.000 0.866 68 K HN 1.614 nan 8.250 nan 0.000 0.492 69 T N -0.400 114.112 114.554 -0.070 0.000 10.235 69 T HA -0.331 4.019 4.350 0.000 0.000 0.395 69 T C 0.104 174.755 174.700 -0.081 0.000 1.613 69 T CA 1.986 63.992 62.100 -0.156 0.000 2.565 69 T CB -1.116 67.528 68.868 -0.375 0.000 2.818 69 T HN 0.744 nan 8.240 nan 0.000 1.101 70 K N 0.855 121.265 120.400 0.016 0.000 2.281 70 K HA 0.615 4.935 4.320 0.000 0.000 0.272 70 K C 0.224 176.924 176.600 0.167 0.000 1.048 70 K CA 0.129 56.497 56.287 0.135 0.000 0.898 70 K CB 0.973 33.553 32.500 0.133 0.000 1.128 70 K HN 0.177 nan 8.250 nan 0.000 0.460 71 S N 4.090 119.967 115.700 0.294 0.000 3.031 71 S HA 0.269 4.739 4.470 0.000 0.000 0.253 71 S C -1.586 173.170 174.600 0.260 0.000 0.996 71 S CA -0.669 57.678 58.200 0.247 0.000 1.098 71 S CB 0.190 63.512 63.200 0.203 0.000 1.042 71 S HN 0.577 nan 8.310 nan 0.000 0.593 72 W N 1.256 122.601 121.300 0.075 0.000 2.950 72 W HA 0.641 5.301 4.660 0.000 0.000 0.340 72 W C 0.088 176.654 176.519 0.079 0.000 1.139 72 W CA -0.429 56.956 57.345 0.067 0.000 1.188 72 W CB 1.193 30.689 29.460 0.060 0.000 1.426 72 W HN 0.117 nan 8.180 nan 0.000 0.531 73 T N -0.498 114.197 114.554 0.235 0.000 2.887 73 T HA 0.606 4.956 4.350 0.000 0.000 0.292 73 T C -1.220 173.537 174.700 0.096 0.000 1.087 73 T CA -0.997 61.177 62.100 0.123 0.000 1.009 73 T CB 1.519 70.418 68.868 0.051 0.000 1.203 73 T HN 0.497 nan 8.240 nan 0.000 0.518 74 L N 3.279 124.510 121.223 0.014 0.000 2.319 74 L HA 0.439 4.779 4.340 0.000 0.000 0.280 74 L C 1.119 177.994 176.870 0.009 0.000 1.099 74 L CA -0.181 54.668 54.840 0.015 0.000 0.828 74 L CB 1.205 43.247 42.059 -0.027 0.000 1.150 74 L HN 0.878 nan 8.230 nan 0.000 0.442 75 V N 3.859 123.790 119.914 0.029 0.000 3.263 75 V HA 0.346 4.466 4.120 0.000 0.000 0.248 75 V C 0.466 176.566 176.094 0.011 0.000 1.145 75 V CA 0.493 62.804 62.300 0.018 0.000 1.107 75 V CB -0.046 31.795 31.823 0.029 0.000 0.797 75 V HN 0.985 nan 8.190 nan 0.000 0.467 76 R N -0.850 119.659 120.500 0.014 0.000 2.824 76 R HA 0.502 4.842 4.340 0.000 0.000 0.267 76 R C -2.417 173.888 176.300 0.009 0.000 1.035 76 R CA -0.552 55.552 56.100 0.008 0.000 0.887 76 R CB 1.417 31.723 30.300 0.009 0.000 1.262 76 R HN -0.038 nan 8.270 nan 0.000 0.487 77 V N 3.443 123.359 119.914 0.003 0.000 2.350 77 V HA 0.262 4.382 4.120 0.000 0.000 0.276 77 V C 1.091 177.187 176.094 0.003 0.000 1.028 77 V CA -0.507 61.794 62.300 0.003 0.000 0.860 77 V CB 1.070 32.892 31.823 -0.001 0.000 0.990 77 V HN 0.678 nan 8.190 nan 0.000 0.453 78 V N 3.731 123.647 119.914 0.005 0.000 2.503 78 V HA 0.090 4.210 4.120 0.000 0.000 0.163 78 V C 0.812 176.907 176.094 0.002 0.000 1.062 78 V CA -0.135 62.167 62.300 0.004 0.000 1.362 78 V CB -0.223 31.603 31.823 0.006 0.000 0.864 78 V HN 0.865 nan 8.190 nan 0.000 0.451 79 E N 1.827 122.028 120.200 0.001 0.000 2.341 79 E HA 0.065 4.415 4.350 0.000 0.000 0.256 79 E C -0.441 176.158 176.600 -0.001 0.000 1.125 79 E CA -0.203 56.197 56.400 -0.000 0.000 0.939 79 E CB -0.005 29.695 29.700 -0.001 0.000 0.991 79 E HN 0.447 nan 8.360 nan 0.000 0.458 80 K N 2.814 123.213 120.400 -0.002 0.000 2.199 80 K HA 0.359 4.679 4.320 0.000 0.000 0.226 80 K C 0.252 176.850 176.600 -0.003 0.000 1.237 80 K CA 0.157 56.443 56.287 -0.002 0.000 1.170 80 K CB -0.209 32.290 32.500 -0.002 0.000 1.418 80 K HN 0.559 nan 8.250 nan 0.000 0.255 81 A N -0.528 122.290 122.820 -0.004 0.000 6.076 81 A HA -0.149 4.171 4.320 0.000 0.000 0.244 81 A C -0.050 177.532 177.584 -0.004 0.000 2.254 81 A CA 0.118 52.152 52.037 -0.005 0.000 0.704 81 A CB -1.544 17.453 19.000 -0.005 0.000 0.977 81 A HN 0.775 nan 8.150 nan 0.000 0.353 82 V N 0.000 119.911 119.914 -0.004 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 82 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556