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 3df3_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.503 32.500 0.005 0.000 1.064 4 I N -0.093 120.480 120.570 0.004 0.000 2.894 4 I HA 0.551 4.721 4.170 0.000 0.000 0.302 4 I C -0.866 175.259 176.117 0.013 0.000 1.188 4 I CA -0.654 60.648 61.300 0.004 0.000 1.014 4 I CB 2.204 40.208 38.000 0.006 0.000 1.242 4 I HN 0.316 nan 8.210 nan 0.000 0.430 5 R N 2.721 123.227 120.500 0.010 0.000 2.755 5 R HA 0.417 4.757 4.340 0.000 0.000 0.268 5 R C -0.332 176.005 176.300 0.063 0.000 1.295 5 R CA -0.291 55.828 56.100 0.031 0.000 1.379 5 R CB 0.766 31.075 30.300 0.016 0.000 1.170 5 R HN 0.937 nan 8.270 nan 0.000 0.584 6 T N -1.092 113.508 114.554 0.076 0.000 2.852 6 T HA 0.637 4.987 4.350 0.000 0.000 0.281 6 T C 0.206 174.994 174.700 0.146 0.000 0.993 6 T CA -0.734 61.432 62.100 0.110 0.000 0.933 6 T CB 1.520 70.432 68.868 0.072 0.000 1.187 6 T HN 0.345 nan 8.240 nan 0.000 0.559 7 L N 0.228 121.537 121.223 0.143 0.000 2.666 7 L HA 0.297 4.637 4.340 0.000 0.000 0.259 7 L C -0.515 176.388 176.870 0.054 0.000 0.919 7 L CA -0.873 54.031 54.840 0.106 0.000 0.927 7 L CB 2.204 44.349 42.059 0.145 0.000 1.423 7 L HN 0.724 nan 8.230 nan 0.000 0.426 8 Q N 1.398 121.209 119.800 0.019 0.000 2.370 8 Q HA 0.718 5.059 4.340 0.000 0.000 0.186 8 Q C 0.136 176.123 176.000 -0.021 0.000 1.093 8 Q CA 0.314 56.117 55.803 0.000 0.000 1.142 8 Q CB 1.302 30.034 28.738 -0.010 0.000 1.175 8 Q HN 0.891 nan 8.270 nan 0.000 0.625 9 G N -0.182 108.603 108.800 -0.026 0.000 2.337 9 G HA2 0.206 4.166 3.960 0.000 0.000 0.310 9 G HA3 0.206 4.166 3.960 0.000 0.000 0.310 9 G C -1.658 173.222 174.900 -0.033 0.000 1.534 9 G CA -0.804 44.272 45.100 -0.040 0.000 0.982 9 G HN 0.594 nan 8.290 nan 0.000 0.672 10 R N -0.554 119.924 120.500 -0.037 0.000 2.532 10 R HA 0.720 5.060 4.340 0.000 0.000 0.295 10 R C -0.388 175.889 176.300 -0.039 0.000 0.968 10 R CA -0.886 55.195 56.100 -0.031 0.000 0.916 10 R CB 1.953 32.237 30.300 -0.027 0.000 1.124 10 R HN 0.442 nan 8.270 nan 0.000 0.463 11 V N 4.834 124.729 119.914 -0.032 0.000 2.324 11 V HA -0.053 4.067 4.120 0.000 0.000 0.244 11 V C 1.443 177.513 176.094 -0.040 0.000 1.144 11 V CA 0.118 62.396 62.300 -0.036 0.000 1.158 11 V CB 0.513 32.321 31.823 -0.026 0.000 1.254 11 V HN 0.845 nan 8.190 nan 0.000 0.492 12 V N 3.655 123.537 119.914 -0.053 0.000 2.515 12 V HA -0.039 4.081 4.120 0.000 0.000 0.250 12 V C 1.138 177.201 176.094 -0.051 0.000 1.058 12 V CA 2.157 64.425 62.300 -0.053 0.000 1.064 12 V CB 0.791 32.574 31.823 -0.066 0.000 0.675 12 V HN 0.778 nan 8.190 nan 0.000 0.461 13 S N -1.191 114.473 115.700 -0.060 0.000 2.697 13 S HA 0.594 5.064 4.470 0.000 0.000 0.289 13 S C -1.430 173.148 174.600 -0.036 0.000 1.149 13 S CA -0.108 58.062 58.200 -0.050 0.000 0.850 13 S CB 1.917 65.076 63.200 -0.069 0.000 1.151 13 S HN 0.506 nan 8.310 nan 0.000 0.491 14 D N 0.577 120.963 120.400 -0.023 0.000 3.198 14 D HA 0.228 4.868 4.640 0.000 0.000 0.237 14 D C -1.003 175.295 176.300 -0.003 0.000 1.468 14 D CA -0.106 53.887 54.000 -0.011 0.000 0.948 14 D CB -0.266 40.527 40.800 -0.012 0.000 1.479 14 D HN 0.544 nan 8.370 nan 0.000 0.611 15 K N 1.372 121.774 120.400 0.004 0.000 2.665 15 K HA 0.331 4.651 4.320 0.000 0.000 0.194 15 K C 0.037 176.649 176.600 0.021 0.000 1.135 15 K CA -0.201 56.092 56.287 0.010 0.000 1.089 15 K CB 0.966 33.471 32.500 0.007 0.000 0.817 15 K HN 0.203 nan 8.250 nan 0.000 0.506 16 M N 1.141 120.758 119.600 0.029 0.000 2.457 16 M HA 0.260 4.740 4.480 0.000 0.000 0.300 16 M C -0.775 175.554 176.300 0.047 0.000 1.141 16 M CA -0.654 54.672 55.300 0.044 0.000 0.901 16 M CB 2.476 35.114 32.600 0.063 0.000 1.687 16 M HN -0.026 nan 8.290 nan 0.000 0.449 17 E N 2.869 123.098 120.200 0.050 0.000 2.341 17 E HA -0.002 4.348 4.350 0.000 0.000 0.256 17 E C -0.258 176.391 176.600 0.082 0.000 1.125 17 E CA 0.275 56.707 56.400 0.053 0.000 0.939 17 E CB -0.046 29.683 29.700 0.049 0.000 0.991 17 E HN 0.557 nan 8.360 nan 0.000 0.458 18 K N 0.381 120.818 120.400 0.063 0.000 3.529 18 K HA -0.167 4.153 4.320 0.000 0.000 0.313 18 K C -0.402 176.281 176.600 0.138 0.000 1.316 18 K CA 0.901 57.226 56.287 0.064 0.000 0.988 18 K CB -1.197 31.399 32.500 0.161 0.000 1.252 18 K HN 0.311 nan 8.250 nan 0.000 0.438 19 S N 0.983 116.759 115.700 0.127 0.000 2.423 19 S HA 0.489 4.959 4.470 0.000 0.000 0.317 19 S C -0.410 174.238 174.600 0.080 0.000 1.065 19 S CA -0.631 57.653 58.200 0.140 0.000 1.111 19 S CB 0.770 64.053 63.200 0.139 0.000 0.968 19 S HN 0.142 nan 8.310 nan 0.000 0.474 20 I N 3.590 124.199 120.570 0.065 0.000 2.389 20 I HA 0.294 4.464 4.170 0.000 0.000 0.288 20 I C -0.225 175.876 176.117 -0.026 0.000 0.999 20 I CA -0.485 60.822 61.300 0.011 0.000 1.129 20 I CB 1.710 39.712 38.000 0.002 0.000 1.288 20 I HN 0.304 nan 8.210 nan 0.000 0.444 21 V N 7.085 126.939 119.914 -0.099 0.000 2.614 21 V HA 0.439 4.559 4.120 0.000 0.000 0.291 21 V C 0.074 176.082 176.094 -0.144 0.000 1.049 21 V CA -0.435 61.734 62.300 -0.219 0.000 1.038 21 V CB 1.252 32.886 31.823 -0.315 0.000 0.980 21 V HN 0.418 nan 8.190 nan 0.000 0.481 22 V N 3.050 122.873 119.914 -0.150 0.000 2.789 22 V HA 0.825 4.945 4.120 0.000 0.000 0.311 22 V C 0.171 176.191 176.094 -0.124 0.000 1.073 22 V CA -0.541 61.693 62.300 -0.111 0.000 0.921 22 V CB 1.997 33.767 31.823 -0.088 0.000 1.009 22 V HN 1.066 nan 8.190 nan 0.000 0.426 23 A N 4.877 127.640 122.820 -0.094 0.000 2.306 23 A HA 0.971 5.291 4.320 0.000 0.000 0.330 23 A C -0.805 176.732 177.584 -0.078 0.000 1.146 23 A CA -0.577 51.410 52.037 -0.083 0.000 0.827 23 A CB 0.869 19.834 19.000 -0.058 0.000 1.178 23 A HN 0.763 nan 8.150 nan 0.000 0.490 24 I N 1.505 122.031 120.570 -0.073 0.000 2.563 24 I HA 0.215 4.385 4.170 0.000 0.000 0.285 24 I C -0.346 175.754 176.117 -0.030 0.000 1.123 24 I CA -0.261 61.001 61.300 -0.063 0.000 1.059 24 I CB 1.863 39.801 38.000 -0.102 0.000 1.229 24 I HN 0.769 nan 8.210 nan 0.000 0.442 25 E N 6.234 126.430 120.200 -0.006 0.000 2.351 25 E HA 0.664 5.014 4.350 0.000 0.000 0.255 25 E C -0.441 176.189 176.600 0.050 0.000 1.188 25 E CA -0.855 55.564 56.400 0.032 0.000 0.940 25 E CB 1.099 30.827 29.700 0.047 0.000 1.094 25 E HN 0.558 nan 8.360 nan 0.000 0.474 26 R N -0.034 120.536 120.500 0.117 0.000 2.725 26 R HA 0.262 4.602 4.340 0.000 0.000 0.254 26 R C -1.567 174.933 176.300 0.333 0.000 1.076 26 R CA -0.788 55.407 56.100 0.159 0.000 0.940 26 R CB 0.142 30.502 30.300 0.100 0.000 1.260 26 R HN 0.236 nan 8.270 nan 0.000 0.466 27 F N 1.452 121.461 119.950 0.098 0.000 2.410 27 F HA 0.637 5.164 4.527 0.000 0.000 0.334 27 F C 0.402 176.321 175.800 0.198 0.000 1.134 27 F CA -0.659 57.455 58.000 0.189 0.000 1.227 27 F CB 1.835 40.969 39.000 0.223 0.000 1.194 27 F HN 0.359 nan 8.300 nan 0.000 0.571 28 V N 4.236 124.313 119.914 0.271 0.000 2.903 28 V HA 0.238 4.358 4.120 0.000 0.000 0.289 28 V C -1.109 174.760 176.094 -0.375 0.000 1.355 28 V CA -1.057 61.244 62.300 0.001 0.000 0.953 28 V CB 1.810 33.629 31.823 -0.006 0.000 1.102 28 V HN 0.784 nan 8.190 nan 0.000 0.435 29 K N 5.634 125.610 120.400 -0.707 0.000 2.249 29 K HA 0.352 4.672 4.320 0.000 0.000 0.280 29 K C -0.195 176.189 176.600 -0.361 0.000 1.033 29 K CA -0.532 55.213 56.287 -0.904 0.000 0.946 29 K CB 0.555 32.475 32.500 -0.967 0.000 1.005 29 K HN 0.948 nan 8.250 nan 0.000 0.469 30 H N 5.774 124.666 119.070 -0.296 0.000 2.886 30 H HA 0.048 4.604 4.556 0.000 0.000 0.329 30 H C -1.747 173.468 175.328 -0.189 0.000 1.044 30 H CA -1.444 54.496 56.048 -0.181 0.000 1.456 30 H CB 1.388 31.109 29.762 -0.068 0.000 1.464 30 H HN 0.527 nan 8.280 nan 0.000 0.573 31 P HA -0.038 nan 4.420 nan 0.000 0.250 31 P C 0.726 177.986 177.300 -0.067 0.000 1.239 31 P CA 0.950 63.927 63.100 -0.206 0.000 0.756 31 P CB 0.105 31.632 31.700 -0.288 0.000 1.013 32 I N -4.618 116.019 120.570 0.112 0.000 3.967 32 I HA 0.074 4.244 4.170 0.000 0.000 0.400 32 I C 0.228 176.420 176.117 0.124 0.000 0.945 32 I CA -0.041 61.278 61.300 0.030 0.000 1.194 32 I CB 0.249 38.181 38.000 -0.113 0.000 2.989 32 I HN -0.255 nan 8.210 nan 0.000 0.874 33 Y N -0.409 119.933 120.300 0.070 0.000 2.423 33 Y HA 0.318 4.868 4.550 0.000 0.000 0.257 33 Y C 1.928 177.794 175.900 -0.057 0.000 1.087 33 Y CA 0.125 58.142 58.100 -0.140 0.000 1.258 33 Y CB 1.289 39.444 38.460 -0.509 0.000 1.237 33 Y HN 0.256 nan 8.280 nan 0.000 0.517 34 G N 1.745 110.620 108.800 0.125 0.000 4.754 34 G HA2 -0.475 3.485 3.960 0.000 0.000 0.222 34 G HA3 -0.475 3.485 3.960 0.000 0.000 0.222 34 G C 0.444 175.322 174.900 -0.037 0.000 1.377 34 G CA 0.532 45.642 45.100 0.017 0.000 0.942 34 G HN 0.250 nan 8.290 nan 0.000 0.671 35 K N 2.164 122.601 120.400 0.061 0.000 2.386 35 K HA 0.080 4.400 4.320 0.000 0.000 0.255 35 K C -0.054 176.561 176.600 0.025 0.000 1.134 35 K CA 0.273 56.608 56.287 0.080 0.000 1.203 35 K CB -0.874 31.648 32.500 0.036 0.000 0.768 35 K HN 0.244 nan 8.250 nan 0.000 0.501 36 F N 5.103 124.977 119.950 -0.127 0.000 2.459 36 F HA 0.315 4.842 4.527 0.000 0.000 0.346 36 F C 0.983 176.614 175.800 -0.281 0.000 1.128 36 F CA -0.135 57.716 58.000 -0.247 0.000 1.268 36 F CB 0.380 39.081 39.000 -0.499 0.000 1.161 36 F HN 0.344 nan 8.300 nan 0.000 0.583 37 I N 0.645 121.165 120.570 -0.084 0.000 3.294 37 I HA 0.404 4.574 4.170 0.000 0.000 0.311 37 I C -0.614 175.498 176.117 -0.010 0.000 1.111 37 I CA -1.283 59.987 61.300 -0.051 0.000 0.976 37 I CB 1.911 39.917 38.000 0.009 0.000 1.260 37 I HN 0.332 nan 8.210 nan 0.000 0.474 38 K N 2.203 122.639 120.400 0.059 0.000 2.484 38 K HA 0.432 4.752 4.320 0.000 0.000 0.226 38 K C -0.930 175.730 176.600 0.099 0.000 1.031 38 K CA -0.628 55.746 56.287 0.144 0.000 1.026 38 K CB 0.547 33.138 32.500 0.152 0.000 1.412 38 K HN 0.384 nan 8.250 nan 0.000 0.492 39 R N 1.359 121.918 120.500 0.098 0.000 2.308 39 R HA 0.280 4.620 4.340 0.000 0.000 0.305 39 R C -0.466 175.863 176.300 0.048 0.000 1.053 39 R CA 0.064 56.198 56.100 0.058 0.000 0.957 39 R CB 1.416 31.743 30.300 0.045 0.000 1.022 39 R HN 0.426 nan 8.270 nan 0.000 0.461 40 T N 1.214 115.782 114.554 0.024 0.000 2.940 40 T HA 0.672 5.022 4.350 0.000 0.000 0.288 40 T C -0.562 174.129 174.700 -0.016 0.000 1.033 40 T CA -0.710 61.392 62.100 0.004 0.000 1.033 40 T CB 1.770 70.638 68.868 0.001 0.000 1.079 40 T HN 0.509 nan 8.240 nan 0.000 0.496 41 T N 1.990 116.519 114.554 -0.041 0.000 2.971 41 T HA 0.431 4.782 4.350 0.000 0.000 0.304 41 T C -0.870 173.777 174.700 -0.087 0.000 1.038 41 T CA -0.952 61.111 62.100 -0.061 0.000 1.007 41 T CB 1.495 70.313 68.868 -0.084 0.000 1.055 41 T HN 0.349 nan 8.240 nan 0.000 0.451 42 K N 2.866 123.223 120.400 -0.072 0.000 2.347 42 K HA 0.496 4.817 4.320 0.000 0.000 0.262 42 K C -1.181 175.375 176.600 -0.074 0.000 1.052 42 K CA -0.718 55.513 56.287 -0.093 0.000 0.946 42 K CB 0.720 33.172 32.500 -0.081 0.000 1.220 42 K HN 0.295 nan 8.250 nan 0.000 0.450 43 L N 3.385 124.527 121.223 -0.136 0.000 2.322 43 L HA 0.270 4.610 4.340 0.000 0.000 0.281 43 L C -0.341 176.518 176.870 -0.018 0.000 1.014 43 L CA -0.745 54.043 54.840 -0.087 0.000 0.815 43 L CB 0.973 42.781 42.059 -0.418 0.000 1.247 43 L HN 0.442 nan 8.230 nan 0.000 0.421 44 H N 2.057 121.104 119.070 -0.039 0.000 3.015 44 H HA 0.343 4.899 4.556 0.000 0.000 0.268 44 H C 0.058 175.431 175.328 0.076 0.000 1.113 44 H CA -0.443 55.616 56.048 0.019 0.000 1.479 44 H CB 0.098 29.882 29.762 0.037 0.000 1.493 44 H HN 0.275 nan 8.280 nan 0.000 0.486 45 V N 2.019 122.025 119.914 0.153 0.000 3.403 45 V HA 0.087 4.207 4.120 0.000 0.000 0.305 45 V C 0.371 176.605 176.094 0.234 0.000 1.060 45 V CA -0.689 61.730 62.300 0.198 0.000 1.053 45 V CB 0.887 32.788 31.823 0.130 0.000 1.198 45 V HN 0.746 nan 8.190 nan 0.000 0.447 46 H N 0.986 120.124 119.070 0.113 0.000 2.725 46 H HA 0.386 4.942 4.556 0.000 0.000 0.283 46 H C -0.855 174.509 175.328 0.060 0.000 1.110 46 H CA -0.862 55.235 56.048 0.081 0.000 1.289 46 H CB 0.361 30.169 29.762 0.078 0.000 1.400 46 H HN 0.614 nan 8.280 nan 0.000 0.493 47 D N 4.287 124.589 120.400 -0.162 0.000 2.639 47 D HA 0.035 4.675 4.640 0.000 0.000 0.233 47 D C 1.135 177.246 176.300 -0.315 0.000 1.161 47 D CA -0.097 53.786 54.000 -0.195 0.000 1.003 47 D CB 0.216 40.974 40.800 -0.070 0.000 1.034 47 D HN 0.629 nan 8.370 nan 0.000 0.514 48 E N 1.790 121.622 120.200 -0.613 0.000 2.037 48 E HA -0.247 4.103 4.350 0.000 0.000 0.214 48 E C 0.916 177.424 176.600 -0.153 0.000 1.041 48 E CA 1.151 57.292 56.400 -0.432 0.000 0.872 48 E CB 0.064 29.578 29.700 -0.311 0.000 0.785 48 E HN 0.487 nan 8.360 nan 0.000 0.476 49 N N 1.111 119.745 118.700 -0.110 0.000 2.571 49 N HA -0.107 4.633 4.740 0.000 0.000 0.189 49 N C -0.100 175.382 175.510 -0.046 0.000 1.154 49 N CA 0.717 53.734 53.050 -0.055 0.000 0.907 49 N CB -0.349 38.114 38.487 -0.040 0.000 0.977 49 N HN 0.254 nan 8.380 nan 0.000 0.449 50 N N 0.382 119.044 118.700 -0.062 0.000 2.741 50 N HA -0.212 4.528 4.740 0.000 0.000 0.251 50 N C 0.361 175.853 175.510 -0.030 0.000 1.112 50 N CA 0.999 54.025 53.050 -0.040 0.000 0.750 50 N CB -1.306 37.167 38.487 -0.022 0.000 1.119 50 N HN 0.631 nan 8.380 nan 0.000 0.561 51 E N -1.525 118.655 120.200 -0.034 0.000 2.510 51 E HA -0.040 4.310 4.350 0.000 0.000 0.202 51 E C -0.379 176.210 176.600 -0.019 0.000 1.072 51 E CA 0.630 57.016 56.400 -0.023 0.000 0.883 51 E CB -0.009 29.677 29.700 -0.023 0.000 0.818 51 E HN 0.400 nan 8.360 nan 0.000 0.548 52 C N 1.391 120.678 119.300 -0.022 0.000 2.345 52 C HA 0.709 5.169 4.460 0.000 0.000 0.323 52 C C 0.753 175.734 174.990 -0.015 0.000 1.276 52 C CA -0.720 58.288 59.018 -0.017 0.000 1.543 52 C CB 0.848 28.579 27.740 -0.016 0.000 2.211 52 C HN 0.441 nan 8.230 nan 0.000 0.493 53 G N 1.478 110.271 108.800 -0.013 0.000 2.521 53 G HA2 0.626 4.586 3.960 0.000 0.000 0.323 53 G HA3 0.626 4.586 3.960 0.000 0.000 0.323 53 G C -0.525 174.367 174.900 -0.014 0.000 1.211 53 G CA -0.638 44.455 45.100 -0.012 0.000 0.979 53 G HN 0.927 nan 8.290 nan 0.000 0.490 54 I N -0.399 120.163 120.570 -0.014 0.000 2.692 54 I HA 0.415 4.585 4.170 0.000 0.000 0.284 54 I C 1.112 177.220 176.117 -0.015 0.000 1.159 54 I CA 1.185 62.476 61.300 -0.016 0.000 1.423 54 I CB 0.665 38.656 38.000 -0.016 0.000 1.380 54 I HN 1.174 nan 8.210 nan 0.000 0.580 55 G N 4.261 113.051 108.800 -0.017 0.000 2.248 55 G HA2 -0.206 3.754 3.960 0.000 0.000 0.263 55 G HA3 -0.206 3.754 3.960 0.000 0.000 0.263 55 G C -0.691 174.201 174.900 -0.013 0.000 1.082 55 G CA 0.196 45.287 45.100 -0.014 0.000 0.863 55 G HN 0.789 nan 8.290 nan 0.000 0.495 56 D N -1.831 118.561 120.400 -0.015 0.000 2.687 56 D HA 0.721 5.361 4.640 0.000 0.000 0.264 56 D C -0.081 176.211 176.300 -0.014 0.000 1.091 56 D CA -0.439 53.554 54.000 -0.013 0.000 1.123 56 D CB 1.741 42.534 40.800 -0.012 0.000 1.407 56 D HN 0.273 nan 8.370 nan 0.000 0.591 57 V N 1.408 121.316 119.914 -0.011 0.000 2.380 57 V HA 0.367 4.487 4.120 0.000 0.000 0.268 57 V C -0.414 175.676 176.094 -0.007 0.000 1.008 57 V CA -0.658 61.636 62.300 -0.011 0.000 0.823 57 V CB 0.843 32.659 31.823 -0.011 0.000 1.053 57 V HN 0.464 nan 8.190 nan 0.000 0.446 58 V N 0.915 120.826 119.914 -0.005 0.000 2.975 58 V HA 0.741 4.861 4.120 0.000 0.000 0.318 58 V C -0.304 175.797 176.094 0.012 0.000 1.077 58 V CA -0.658 61.644 62.300 0.004 0.000 1.000 58 V CB 2.308 34.134 31.823 0.005 0.000 1.066 58 V HN 0.677 nan 8.190 nan 0.000 0.452 59 E N 2.092 122.308 120.200 0.026 0.000 2.207 59 E HA 0.679 5.029 4.350 0.000 0.000 0.270 59 E C -1.007 175.641 176.600 0.079 0.000 0.927 59 E CA -0.796 55.632 56.400 0.046 0.000 0.799 59 E CB 2.213 31.938 29.700 0.042 0.000 1.172 59 E HN 0.813 nan 8.360 nan 0.000 0.404 60 I N -1.143 119.505 120.570 0.131 0.000 3.279 60 I HA 0.661 4.831 4.170 0.000 0.000 0.315 60 I C -1.528 174.787 176.117 0.331 0.000 1.187 60 I CA -1.325 60.106 61.300 0.218 0.000 0.953 60 I CB 1.721 39.881 38.000 0.267 0.000 1.279 60 I HN 0.561 nan 8.210 nan 0.000 0.465 61 R N 0.518 121.217 120.500 0.333 0.000 2.668 61 R HA 0.516 4.856 4.340 0.000 0.000 0.272 61 R C -0.835 175.285 176.300 -0.299 0.000 1.019 61 R CA -0.754 55.426 56.100 0.134 0.000 0.894 61 R CB 0.937 31.248 30.300 0.019 0.000 1.228 61 R HN 0.736 nan 8.270 nan 0.000 0.460 62 E N 1.428 120.932 120.200 -1.160 0.000 2.437 62 E HA 0.236 4.586 4.350 0.000 0.000 0.263 62 E C -0.449 175.767 176.600 -0.641 0.000 1.030 62 E CA 0.111 55.581 56.400 -1.550 0.000 0.934 62 E CB 0.509 29.349 29.700 -1.433 0.000 0.943 62 E HN 0.800 nan 8.360 nan 0.000 0.444 63 C N 2.239 121.243 119.300 -0.494 0.000 3.276 63 C HA 0.530 4.990 4.460 0.000 0.000 0.370 63 C C -0.129 174.755 174.990 -0.176 0.000 1.624 63 C CA -1.194 57.679 59.018 -0.241 0.000 1.179 63 C CB 0.532 28.191 27.740 -0.136 0.000 1.909 63 C HN 0.941 nan 8.230 nan 0.000 0.434 64 R N 2.054 122.490 120.500 -0.107 0.000 2.640 64 R HA 0.227 4.567 4.340 0.000 0.000 0.270 64 R C -2.037 174.223 176.300 -0.066 0.000 1.024 64 R CA -0.313 55.740 56.100 -0.077 0.000 1.085 64 R CB 0.429 30.695 30.300 -0.057 0.000 0.963 64 R HN 0.647 nan 8.270 nan 0.000 0.426 65 P HA -0.030 nan 4.420 nan 0.000 0.263 65 P C 0.318 177.594 177.300 -0.041 0.000 1.247 65 P CA 0.422 63.502 63.100 -0.032 0.000 0.876 65 P CB 0.236 31.922 31.700 -0.023 0.000 0.928 66 L N 1.423 122.616 121.223 -0.050 0.000 2.217 66 L HA -0.002 4.338 4.340 0.000 0.000 0.211 66 L C 1.473 178.298 176.870 -0.074 0.000 1.107 66 L CA 1.028 55.812 54.840 -0.093 0.000 0.783 66 L CB -0.435 41.521 42.059 -0.172 0.000 0.919 66 L HN 0.449 nan 8.230 nan 0.000 0.442 67 S N -1.976 113.699 115.700 -0.042 0.000 2.647 67 S HA 0.231 4.701 4.470 0.000 0.000 0.276 67 S C -1.459 173.124 174.600 -0.028 0.000 1.184 67 S CA -0.868 57.311 58.200 -0.034 0.000 1.025 67 S CB 0.587 63.766 63.200 -0.035 0.000 1.238 67 S HN 0.035 nan 8.310 nan 0.000 0.472 68 K N 1.977 122.354 120.400 -0.039 0.000 2.350 68 K HA 0.306 4.626 4.320 0.000 0.000 0.279 68 K C 0.675 177.213 176.600 -0.102 0.000 1.027 68 K CA 0.838 57.090 56.287 -0.058 0.000 0.969 68 K CB 0.200 32.662 32.500 -0.064 0.000 0.954 68 K HN 0.967 nan 8.250 nan 0.000 0.474 69 T N -1.366 113.130 114.554 -0.097 0.000 6.478 69 T HA -0.295 4.055 4.350 0.000 0.000 0.314 69 T C 0.048 174.731 174.700 -0.029 0.000 1.477 69 T CA 1.661 63.676 62.100 -0.141 0.000 2.503 69 T CB -1.340 67.232 68.868 -0.493 0.000 2.322 69 T HN 0.736 nan 8.240 nan 0.000 1.095 70 K N 0.318 120.737 120.400 0.030 0.000 2.540 70 K HA 0.587 4.907 4.320 0.000 0.000 0.218 70 K C -0.008 176.663 176.600 0.119 0.000 1.017 70 K CA -0.414 55.937 56.287 0.106 0.000 1.029 70 K CB 0.691 33.222 32.500 0.052 0.000 1.348 70 K HN 0.159 nan 8.250 nan 0.000 0.508 71 S N 2.500 118.346 115.700 0.243 0.000 3.009 71 S HA 0.211 4.681 4.470 0.000 0.000 0.254 71 S C -1.407 173.223 174.600 0.049 0.000 1.004 71 S CA -0.586 57.691 58.200 0.128 0.000 1.119 71 S CB 0.188 63.435 63.200 0.080 0.000 1.075 71 S HN 0.471 nan 8.310 nan 0.000 0.618 72 W N 1.205 122.534 121.300 0.049 0.000 2.839 72 W HA 0.565 5.225 4.660 0.000 0.000 0.334 72 W C -0.285 176.286 176.519 0.086 0.000 1.064 72 W CA -0.489 56.891 57.345 0.058 0.000 1.236 72 W CB 1.072 30.565 29.460 0.056 0.000 1.405 72 W HN -0.210 nan 8.180 nan 0.000 0.478 73 T N 4.482 119.183 114.554 0.245 0.000 2.888 73 T HA 0.388 4.738 4.350 0.000 0.000 0.284 73 T C -0.401 174.397 174.700 0.164 0.000 1.017 73 T CA -0.695 61.527 62.100 0.203 0.000 1.022 73 T CB 1.202 70.157 68.868 0.146 0.000 1.013 73 T HN 0.317 nan 8.240 nan 0.000 0.465 74 L N 4.117 125.408 121.223 0.113 0.000 2.473 74 L HA 0.344 4.684 4.340 0.000 0.000 0.268 74 L C 0.941 177.843 176.870 0.054 0.000 1.215 74 L CA 0.361 55.245 54.840 0.073 0.000 0.823 74 L CB 0.935 43.009 42.059 0.025 0.000 1.099 74 L HN 0.678 nan 8.230 nan 0.000 0.483 75 V N 1.178 121.120 119.914 0.047 0.000 3.103 75 V HA 0.411 4.531 4.120 0.000 0.000 0.229 75 V C 0.180 176.286 176.094 0.020 0.000 1.304 75 V CA 0.261 62.581 62.300 0.034 0.000 1.298 75 V CB 0.253 32.102 31.823 0.042 0.000 1.093 75 V HN 0.990 nan 8.190 nan 0.000 0.489 76 R N -0.602 119.909 120.500 0.019 0.000 2.728 76 R HA 0.551 4.892 4.340 0.000 0.000 0.259 76 R C -1.820 174.484 176.300 0.008 0.000 1.057 76 R CA -0.555 55.551 56.100 0.010 0.000 0.908 76 R CB 1.457 31.763 30.300 0.009 0.000 1.259 76 R HN -0.028 nan 8.270 nan 0.000 0.472 77 V N 3.341 123.256 119.914 0.002 0.000 2.287 77 V HA 0.026 4.146 4.120 0.000 0.000 0.246 77 V C 1.696 177.790 176.094 -0.001 0.000 1.165 77 V CA -0.323 61.977 62.300 -0.000 0.000 1.088 77 V CB 0.621 32.441 31.823 -0.004 0.000 1.242 77 V HN 0.735 nan 8.190 nan 0.000 0.497 78 V N 2.715 122.630 119.914 0.001 0.000 2.439 78 V HA -0.171 3.949 4.120 0.000 0.000 0.253 78 V C 1.051 177.143 176.094 -0.004 0.000 1.074 78 V CA 1.864 64.163 62.300 -0.001 0.000 1.076 78 V CB -0.550 31.272 31.823 -0.001 0.000 0.664 78 V HN 0.981 nan 8.190 nan 0.000 0.461 79 E N -0.267 119.931 120.200 -0.005 0.000 2.558 79 E HA 0.307 4.657 4.350 0.000 0.000 0.345 79 E C -0.965 175.631 176.600 -0.007 0.000 0.928 79 E CA -0.619 55.777 56.400 -0.006 0.000 0.774 79 E CB 0.851 30.546 29.700 -0.007 0.000 1.462 79 E HN 0.437 nan 8.360 nan 0.000 0.387 80 K N 1.837 122.233 120.400 -0.006 0.000 2.098 80 K HA 0.859 5.179 4.320 0.000 0.000 0.257 80 K C 0.233 176.829 176.600 -0.007 0.000 0.999 80 K CA -0.004 56.279 56.287 -0.007 0.000 0.924 80 K CB 0.934 33.430 32.500 -0.007 0.000 1.028 80 K HN 0.562 nan 8.250 nan 0.000 0.466 81 A N -0.590 122.226 122.820 -0.007 0.000 6.880 81 A HA -0.056 4.264 4.320 0.000 0.000 0.254 81 A C 0.404 177.985 177.584 -0.007 0.000 2.140 81 A CA 0.633 52.666 52.037 -0.007 0.000 0.766 81 A CB -1.157 17.839 19.000 -0.006 0.000 0.986 81 A HN 1.560 nan 8.150 nan 0.000 0.395 82 V N -0.073 119.838 119.914 -0.006 0.000 5.187 82 V HA 0.235 4.355 4.120 0.000 0.000 0.822 82 V C 0.196 176.287 176.094 -0.005 0.000 2.387 82 V CA 0.271 62.568 62.300 -0.005 0.000 3.765 82 V CB -0.399 31.421 31.823 -0.006 0.000 0.875 82 V HN 1.274 nan 8.190 nan 0.000 0.615 83 L N 0.000 121.220 121.223 -0.004 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.838 54.840 -0.004 0.000 0.000 83 L CB 0.000 42.057 42.059 -0.004 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000